# ------------------------------------------------ # # --- LIST OF MONOMERS --- # data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level FRD FRD '1-METHYL-2-PHENYL-ETHYLAMINE GROUP ' non-polymer 19 10 M FTR FTR 'FLUOROTRYPTOPHANE ' non-polymer 27 16 M FTY FTY 'DEOXY-DIFLUROMETHELENE-PHOSPHOTYROSI' non-polymer 31 19 M FUA FUA 'FUSIDIC ACID ' non-polymer 85 37 M FUM FUM 'FUMARIC ACID ' non-polymer 12 8 M FUP FUP '2",3"-DIDEOXY-3"-FLUORO-URIDIDINE-5"' non-polymer 37 24 M FVF FVF 'ALANYL-CARBONYL)AMINO)-ISOBUTYL)HYDR' non-polymer 76 41 M FYA FYA 'PHENYLALANINYL-ADENOSINE-5"-PHOSPHAT' non-polymer 58 33 M G16 G16 'ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE ' non-polymer 33 20 M G1P G1P 'ALPHA-D-GLUCOSE-1-PHOSPHATE ' non-polymer 29 16 M G20 G20 '4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL' non-polymer 47 24 M G21 G21 '5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPR' non-polymer 57 28 M G23 G23 '(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENY' non-polymer 58 31 M G26 G26 '2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO' non-polymer 79 41 M G28 G28 '5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAM' non-polymer 44 21 M G2F G2F '2-DEOXY-2FLUORO-GLUCOSE ' non-polymer 23 12 M G37 G37 '2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO' non-polymer 102 55 M G39 G39 '5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLO' non-polymer 44 20 M G4D G4D '4-DEOXY-ALPHA-D-GLUCOSE ' non-polymer 23 11 M G4S G4S 'D-GALACTOSE-4-SULFATE GROUP ' non-polymer 27 16 M G6P G6P 'ALPHA-D-GLUCOSE-6-PHOSPHATE ' non-polymer 29 16 M G7M G7M 'N7-METHYL-GUANOSINE-5"-MONOPHOSPHATE' non-polymer 42 25 M GA2 GA2 '9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUAN' non-polymer 31 18 M GAA GAA 'METANITROPHENYL-ALPHA-D-GALACTOSIDE ' non-polymer 36 21 M GAB GAB 'GABACULINE ' non-polymer 17 10 M GAI GAI 'GUANIDINE ' non-polymer 9 4 M GAM GAM 'ALPHA-METHYL-L-GLUTAMIC ACID ' non-polymer 22 11 M GAN GAN '2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-' non-polymer 93 42 M GAP GAP 'GLYCYL-ADENOSINE-5"-PHOSPHATE ' non-polymer 44 27 M GAR GAR 'GLYCINAMIDE RIBONUCLEOTIDE ' non-polymer 31 18 M GAS GAS 'N-(P-CYANOPHENYL)-N"-DIPHENYLMETHYL-' non-polymer 49 29 M GB GB 'METHYLPHOSPHONIC ACID ESTER GROUP ' non-polymer 8 4 M GBC GBC 'GABACULINE ' non-polymer 21 10 M GBI GBI 'S-(3-IODOBENZYL)GLUTATHIONE ' non-polymer 50 28 M GBP GBP 'S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)' non-polymer 54 31 M GBS GBS '4-GUANIDINOBENZOIC ACID ' non-polymer 22 13 M GBX GBX '2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOY' non-polymer 70 43 M GC4 GC4 '4-DEOXY-D-GLUCURONIC ACID ' non-polymer 22 12 M GCG GCG 'BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINY' non-polymer 97 48 M GCL GCL '1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6' non-polymer 46 17 M GCM GCM 'GLYCYLMETHYLENE GROUP ' non-polymer 11 5 M GCN GCN '3-DEOXY-D-GLUCOSAMINE ' non-polymer 24 11 M GCO GCO 'GLUCONIC ACID ' non-polymer 25 13 M GCP GCP 'PHOSPHOMETHYLPHOSPHONIC ACID GUANYLA' non-polymer 50 32 M GDB GDB '1-(S-GLUTATHIONYL)-2,4-DINITROBENZEN' non-polymer 51 32 M GDM GDM 'GELDANAMYCIN ' non-polymer 80 40 M GDN GDN 'GLUTATHIONE S-(2,4 DINITROBENZENE) ' non-polymer 51 32 M GDS GDS 'OXIDIZED GLUTATHIONE DISULFIDE ' non-polymer 72 40 M GDU GDU 'GALACTOSE-URIDINE-C1,5"-DIPHOSPHATE ' non-polymer 60 36 M GE1 GE1 '3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACT' non-polymer 24 10 M GE2 GE2 '3,5-DIAMINO-CYCLOHEXANOL ' non-polymer 23 9 M GE3 GE3 '5-METHYL-4-METHYLAMINO-TETRAHYDRO-PY' non-polymer 27 12 M GEL GEL '1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYC' non-polymer 76 31 M GEP GEP 'N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-E' non-polymer 53 24 M GER GER 'GERAN-8-YL GERAN ' non-polymer 54 20 M GFP GFP '2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-P' non-polymer 28 16 M GGL GGL 'GAMMA-GLUTAMIC ACID ' non-polymer 19 10 M GHP GHP '4-HYDROXYPHENYLGLYCINE ' non-polymer 21 12 M GIP GIP 'S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)G' non-polymer 54 31 M GIS GIS 'ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENY' non-polymer 34 20 M GL3 GL3 'THIOGLYCIN ' non-polymer 10 5 M GLA GLA 'ALPHA D-GALACTOSE ' non-polymer 24 12 M GLB GLB 'BETA-D-GALACTOSE ' non-polymer 24 12 M GLD GLD '4,6-DIDEOXYGLUCOSE ' non-polymer 22 10 M GLE GLE '1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO' non-polymer 58 26 M GLF GLF '1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE ' non-polymer 23 12 M GLI GLI 'ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VA' non-polymer 88 41 M GLL GLL 'GLYCOLURIL ' non-polymer 16 10 M GLM GLM '1-AMINO-PROPAN-2-ONE ' non-polymer 12 5 M GLO GLO 'D-GLUCOSE IN LINEAR FORM ' non-polymer 24 12 M GLP GLP 'GLUCOSAMINE 6-PHOSPHATE ' non-polymer 30 16 M GLS GLS 'BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN ' non-polymer 29 17 M GLT GLT '5-DEOXY-5-THIO-ALPHA-D-GLUCOSE ' non-polymer 24 12 M GLV GLV 'GLYOXYLIC ACID ' non-polymer 7 5 M GLX GLX 'GLU/GLN AMBIGUOUS ' non-polymer 9 9 M GLZ GLZ 'AMINO-ACETALDEHYDE ' non-polymer 9 4 M GM1 GM1 'AMINOMETHYLAMIDE ' non-polymer 11 5 M GMA GMA '4-AMIDO-4-CARBAMOYL-BUTYRIC ACID ' non-polymer 20 10 M GMH GMH 'L-GLYCERO-D-MANNO-HEPTOPYRANOSE ' non-polymer 28 14 M GMY GMY 'GELDANAMYCIN ' non-polymer 80 40 M GN7 GN7 'N7-2-DEOXY-GUANOSINE-5"-MONOPHOSPHAT' non-polymer 37 23 M GNA GNA '2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEU' non-polymer 45 23 M GNB GNB 'S-P-NITROBENZYLOXYCARBONYLGLUTATHION' non-polymer 57 33 M GNH GNH 'AMINOPHOSPHONIC ACID-GUANYLATE ESTER' non-polymer 44 28 M GNT GNT '(-)-GALANTHAMINE ' non-polymer 42 21 M GP3 GP3 'DIGUANOSINE-5"-TRIPHOSPHATE ' non-polymer 78 51 M GP6 GP6 '1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENY' non-polymer 33 20 M GP8 GP8 '1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL' non-polymer 44 26 M GPC GPC '2"-FLUOROGUANYLYL-(3"-5")-PHOSPHOCYT' non-polymer 64 40 M GPE GPE 'L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMIN' non-polymer 27 13 M GPG GPG 'GUANYLYL-2",5"-PHOSPHOGUANOSINE ' non-polymer 68 43 M GPL GPL 'GUANOSINE-5"-MONOPHOSPHAT ' non-polymer 59 33 M GPM GPM 'GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC A' non-polymer 31 16 M GPN GPN '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 38 22 M GPP GPP 'GERANYL DIPHOSPHATE ' non-polymer 39 19 M GPR GPR '(9R,10R)-9-(S-GLUTATHIONYL)-10-HYDRO' non-polymer 62 35 M GPX GPX 'MONOPHOSPHAT ' non-polymer 45 31 M GR3 GR3 '3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OX' non-polymer 85 39 M GR4 GR4 'R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-O' non-polymer 108 52 M GS GS 'GUANOSINE-5"-THIO-MONOPHOSPHATE ' non-polymer 37 23 M GSA GSA 'O4-SULFONYLGALACTOSE ' non-polymer 28 16 M GSB GSB 'S-BENZYL-GLUTATHIONE ' non-polymer 50 27 M GSC GSC '2-ETHYLTHIO GLYCINE ' non-polymer 17 8 M GSE GSE 'L-ALPHA-GLYCEROPHOSPHORYLSERINE ' non-polymer 30 16 M GSR GSR 'MONOPHOSPHAT ' non-polymer 54 32 M GSS GSS 'MONOPHOSPHAT ' non-polymer 54 32 M GT9 GT9 'S-NONYL-CYSTEINE ' non-polymer 41 16 M GTB GTB 'S-(P-NITROBENZYL)GLUTATHIONE ' non-polymer 52 30 M GTD GTD '1-(S-GLUTATHIONYL)-2,5-TRINITROCYCLO' non-polymer 55 35 M GTH GTH '3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOX' non-polymer 65 33 M GTN GTN 'PHOSPHOAMINOPHOSPHONIC ACID GUANYLAT' non-polymer 49 32 M GTO GTO 'PHOSPHOMETHYLPHOSPHONIC ACID-GUANYLA' non-polymer 50 32 M GTS GTS 'GLUTATHIONE SULFONIC ACID ' non-polymer 40 23 M GUA GUA 'GLUTARIC ACID ' non-polymer 17 9 M GUD GUD 'GLUCOSE-URIDINE-C1,5"-DIPHOSPHATE ' non-polymer 60 36 M GUM GUM '4-METHYL-UMBELLIFERYL-N-ACETYL-CHITO' non-polymer 75 41 M GUN GUN 'GUANINE ' non-polymer 16 11 M GUP GUP 'BETA-L-GULOPYRANOSIDE ' non-polymer 24 12 M GUR GUR 'GLYCOLURIL ' non-polymer 16 10 M GW3 GW3 '7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F' non-polymer 39 20 M H2B H2B '2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8' non-polymer 30 17 M H2P H2P 'HEPTULOSE-2-PHOSPHATE ' non-polymer 32 17 M H4B H4B '5,6,7,8-TETRAHYDROBIOPTERIN ' non-polymer 32 17 M H5M H5M 'TRANS-3-HYDROXY-5-METHYLPROLINE ' non-polymer 21 10 M H5P H5P 'HYDANTOCIDIN-5"-PHOSPHATE ' non-polymer 30 19 M HAA HAA '2-(3,4-DIHYDROXYPHENYL)ACETIC ACID ' non-polymer 20 12 M HAB HAB '2-((4"-HYDROXYPHENYL)-AZO)BENZOIC AC' non-polymer 28 18 M HAC HAC 'BETA-CYCLOHEXYL-ALANINE ' non-polymer 29 12 M HAD HAD '(CARBOXYHYDROXYAMINO)ETHANOIC ACID ' non-polymer 14 9 M HAE HAE '2-HYDROXYAMINO-2-ETHANAL ' non-polymer 10 5 M HAG HAG '4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO' non-polymer 64 31 M HAI HAI 'CYCLOHEXYLAMMONIUM ION ' non-polymer 21 7 M HAM HAM 'HISTIDYL-ADENOSINE MONOPHOSPHATE ' non-polymer 54 33 M HAP HAP '(N-(2-HYDROXAMATEMETHYLENE-4-METHYL-' non-polymer 52 25 M HAR HAR 'N-OMEGA-HYDROXY-L-ARGININE ' non-polymer 27 13 M HAV HAV 'HYDROXYAMINOVALINE ' non-polymer 21 9 M HAX HAX 'N-HYDROXYAMIDOCARBOXYMETHYLDETHIA CO' non-polymer 91 52 M HAZ HAZ '4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHY' non-polymer 66 33 M HBA HBA 'P-HYDROXYBENZALDEHYDE ' non-polymer 15 9 M HBD HBD '4-HYDROXYBENZAMIDE ' non-polymer 17 10 M HBI HBI '7,8-DIHYDROBIOPTERIN ' non-polymer 30 17 M HBY HBY '(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3' non-polymer 42 22 M HC0 HC0 '2 IRON/2 SULFUR/6 CARBONYL/1 WATER I' non-polymer 19 17 M HC1 HC1 '2 IRON/2 SULFUR/5 CARBONYL/2 WATER I' non-polymer 20 16 M HC4 HC4 '4"-HYDROXYCINNAMIC ACID ' non-polymer 20 12 M HCI HCI 'HYDROCINNAMIC ACID ' non-polymer 21 11 M HDA HDA 'HADACIDIN ' non-polymer 13 8 M HDF HDF '8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHY' non-polymer 43 26 M HDS HDS '1-HEXADECANOSULFONIC ACID ' non-polymer 54 20 M HDZ HDZ 'NITROGEN OF METHYLHYDRAZINE ' non-polymer 2 2 M HE1 HE1 '4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHO' non-polymer 29 16 M HE6 HE6 '6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHY' non-polymer 61 37 M HEA HEA 'HEME-A ' non-polymer 122 60 M HEE HEE 'N-HEXYLPHOSPHONATE ETHYL ESTER ' non-polymer 31 12 M HEF HEF '1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL' non-polymer 37 21 M HEG HEG 'PROTOPORPHYRIN IX CONTAINING MG ' non-polymer 75 43 M HEP HEP 'PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHO' non-polymer 45 23 M HEX HEX 'HEXANE ' non-polymer 20 6 M HEZ HEZ 'HEXANE-1,6-DIOL ' non-polymer 22 8 M HF1 HF1 '4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUT' non-polymer 29 17 M HFA HFA 'ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ' non-polymer 22 12 M HFP HFP 'ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID' non-polymer 53 20 M HGA HGA 'GLUTAMINE HYDROXAMATE ' non-polymer 21 11 M HGB HGB '4-(HYDROXYMERCURY)BENZOIC ACID ' non-polymer 17 11 M HGU HGU 'N-HYDROXYGUANIDINE ' non-polymer 10 5 M HHO HHO '1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-' non-polymer 33 12 M HHP HHP '6-HYDROXYMETHYL-7,8-DIHYDROPTERIN ' non-polymer 23 14 M HIB HIB '4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-MET' non-polymer 27 16 M HIC HIC '4-METHYL-HISTIDINE ' non-polymer 23 12 M HII HII '2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL' non-polymer 21 11 M HIN HIN '(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYL' non-polymer 43 22 M HIO HIO 'N-HYDROXY-N-ISOPROPYLOXAMIC ACID ' non-polymer 19 10 M HIP HIP 'ND1-PHOSPHONOHISTIDINE ' non-polymer 26 15 M HLE HLE '3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC' non-polymer 28 13 M HMA HMA 'HYDROXYAMINOALANINE ' non-polymer 15 7 M HMB HMB '4-HYDROXY-4-METHOXYBUTANAL ' non-polymer 18 8 M HMC HMC '5-HYDROXYMETHYL-CHONDURITOL ' non-polymer 24 12 M HMF HMF '2-AMINO-4-PHENYL-BUTYRIC ACID ' non-polymer 26 13 M HMG HMG '3-HYDROXY-3-METHYLGLUTARYL-COENZYME ' non-polymer 97 58 M HMI HMI '2-HYDROXYCARBAMOYL-4-METHYL-PENTANOI' non-polymer 25 12 M HMP HMP '1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACI' non-polymer 25 12 M HMR HMR 'BETA-HOMOARGININE ' non-polymer 29 13 M HNI HNI 'PROTOPORPHYRIN IX CONTAINING NI(II) ' non-polymer 75 43 M HNP HNP 'HYDANTOCIDIN-5"-MONOPHOSPHATE ' non-polymer 30 19 M HOA HOA 'HYDROXYAMINO GROUP ' non-polymer 4 2 M HOE HOE '2"-(4-HYDROXYPHENYL)-5-(4-METHYL-1-P' non-polymer 57 32 M HOM HOM '7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHY' non-polymer 28 16 M HOP HOP '(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-P' non-polymer 55 28 M HP1 HP1 'IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POL' non-polymer 88 48 M HP3 HP3 '2,3-PROPANDIOL ' non-polymer 13 5 M HPB HPB '2-HYDROXY-3-AMINO-4-PHENYL BUTANE ' non-polymer 27 12 M HPG HPG 'HYDROXYPROPYLOXY GROUP ' non-polymer 12 5 M HPH HPH 'PHENYLALANINOL GROUP ' non-polymer 23 11 M HPP HPP 'HYDROXYPHENYL PROPIONIC ACID ' non-polymer 22 12 M HPR HPR '6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOS' non-polymer 33 19 M HQU HQU '3-HYDROXYQUINALDIC ACID ' non-polymer 21 14 M HRI HRI 'ALPHA-CHLOROISOCAPROIC ACID ' non-polymer 20 9 M HSM HSM 'HISTAMINE ' non-polymer 17 8 M HSO HSO 'HISTIDINOL ' non-polymer 20 10 M HSP HSP '4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHO' non-polymer 32 17 M HT1 HT1 '2"-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PI' non-polymer 62 34 M HT2 HT2 '5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-B' non-polymer 48 30 M HTA HTA 'N-[3-(N"-HYDROXYCARBOXAMIDO)-2-(2-ME' non-polymer 56 27 M HTO HTO 'HEPTANE-1,2,3-TRIOL ' non-polymer 26 10 M HTP HTP '4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5' non-polymer 26 14 M HTR HTR 'BETA-HYDROXYTRYPTOPHANE ' non-polymer 28 16 M HUP HUP 'HUPERAINE A ' non-polymer 38 18 M HV5 HV5 'TERT-BUTYLALANINE ' non-polymer 22 9 M HV7 HV7 '1-METHYLAMINE-2-HYDROXY-4-METHOXY-BE' non-polymer 22 11 M HV8 HV8 'BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTA' non-polymer 49 25 M HXC HXC 'HEXANOYL-COENZYME A ' non-polymer 101 55 M HXP HXP '3,6-DIHYDROXY-XANTHENE-9-PROPIONIC A' non-polymer 35 21 M HY1 HY1 'PHENYLACETALDEHYDE ' non-polymer 17 9 M HYA HYA '2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACI' non-polymer 19 10 M HYB HYB '[2-(2-METHYL-PROPANE-2-SULFONYLMETHY' non-polymer 82 40 M I10 I10 '1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]A' non-polymer 65 34 M I11 I11 '[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRI' non-polymer 68 32 M I2P I2P 'D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE ' non-polymer 39 24 M I3N I3N '1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL' non-polymer 42 23 M I3P I3P 'D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE ' non-polymer 39 24 M I48 I48 'N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)' non-polymer 49 27 M I4B I4B 'ISOBUTYLBENZENE ' non-polymer 24 10 M IA IA '2"-(3-IODOPHENYL)-5-(4-METHYL-1-PIPE' non-polymer 56 32 M IAS IAS 'ASPARTYL GROUP ' non-polymer 14 8 M IB IB '2"-(3-IODO-4-METHOXYPHENYL)-5-(4-MET' non-polymer 60 34 M IB2 IB2 'P1-P2-METHYLENE-P3-THIO-DIADENOSINE ' non-polymer 78 49 M IBB IBB '5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPH' non-polymer 50 30 M IBR IBR 'ACETAT ' non-polymer 28 16 M IBZ IBZ '2-IODOBENZYLTHIO GROUP ' non-polymer 15 9 M ICA ICA 'ISOCITRATE CALCIUM COMPLEX ' non-polymer 21 14 M ICI ICI 'ISOCITRIC ACID ' non-polymer 21 13 M ICL ICL 'TERT-BU ' non-polymer 47 24 M ICU ICU 'METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMIN' non-polymer 32 19 M ID2 ID2 '5-IODODEOXYURIDINE ' non-polymer 28 17 M IDC IDC '5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-I' non-polymer 47 25 M IDG IDG 'O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDO' non-polymer 26 12 M IDM IDM 'INDOLINE ' non-polymer 18 9 M IDP IDP 'INOSINE-5"-DIPHOSPHATE ' non-polymer 41 27 M IDS IDS 'O2-SULFO-GLUCURONIC ACID ' non-polymer 27 17 M IDU IDU '1,4-DIDEOXY-O2-SULFO-GLUCURONIC ACID' non-polymer 25 15 M IGL IGL 'ALPHA-AMINO-2-INDANACETIC ACID ' non-polymer 27 14 M IGP IGP 'INDOLE-3-GLYCEROL PHOSPHATE ' non-polymer 33 19 M IGU IGU '2"-DEOXYISOGUANINE GROUP ' non-polymer 35 22 M IHB IHB '3-IODO-4-HYDROXYBENZOIC ACID ' non-polymer 16 11 M IHN IHN 'CARBONYL-2-HYDROXY-5-METHYLH ' non-polymer 111 48 M IHP IHP 'INOSITOL HEXAPHOSPHATE ' non-polymer 54 36 M IIC IIC '4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CH' non-polymer 36 19 M IIL IIL 'ISO-ISOLEUCINE ' non-polymer 22 9 M IIN IIN '2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-' non-polymer 32 18 M IIP IIP 'IMIDAZOLE-PYRROLE POLYAMIDE ' non-polymer 88 47 M IK2 IK2 '4"-DEOXY-4"-ACETYLYAMINO-PYRIDOXAL-5' non-polymer 36 21 M IKT IKT '3-(1-AMINOETHYL)NONANEDIOIC ACID ' non-polymer 37 16 M IM1 IM1 '(2R,4S,5S,1"S)-2-PHENYLMETHYL-4-HYDR' non-polymer 81 39 M IM2 IM2 '3-(2-FORMIMIDOYLAMINO-ETHYLSULFANYL)' non-polymer 39 20 M IMC IMC '2"-DEOXY-5-METHYLISOCYTOSINE ' non-polymer 35 20 M IMG IMG '1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZA' non-polymer 35 20 M IMH IMH '1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPO' non-polymer 33 19 M IMI IMI '2-IMINOBIOTIN ' non-polymer 33 16 M IML IML 'N-METHYL-ISOLEUCINE ' non-polymer 25 10 M IMM IMM '1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL' non-polymer 41 25 M IMN IMN 'INDOMETHACIN ' non-polymer 41 25 M IMO IMO '6-O-PHOSPHORYL INOSINE MONOPHOSPHATE' non-polymer 41 27 M IMU IMU 'MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3' non-polymer 40 24 M IN1 IN1 'PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GL' non-polymer 47 23 M IN2 IN2 'N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSIN' non-polymer 33 15 M IN3 IN3 '1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5' non-polymer 73 40 M IN4 IN4 'PENTAN ' non-polymer 50 26 M IN5 IN5 '{1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY' non-polymer 40 22 M IN6 IN6 'N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3' non-polymer 82 43 M IN7 IN7 '[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENE' non-polymer 48 26 M IN8 IN8 '[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-Y' non-polymer 46 28 M IN9 IN9 '2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2' non-polymer 37 27 M INA INA '1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCIN' non-polymer 82 42 M INB INB '1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-G' non-polymer 89 35 M INC INC '2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PE' non-polymer 31 14 M IND IND 'INDOLE ' non-polymer 16 9 M INN INN 'PENTANOYL)L-3-(TERT-BUTYL) ' non-polymer 66 29 M INO INO '2-HYDROXYISONICOTINIC ACID N-OXIDE ' non-polymer 16 11 M # ------------------------------------------------------ # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_FRD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FRD N N . 0.000 FRD CA C . 0.000 FRD C C . 0.000 FRD CB C . 0.000 FRD CG C . 0.000 FRD CD1 C . 0.000 FRD CD2 C . 0.000 FRD CE1 C . 0.000 FRD CE2 C . 0.000 FRD CZ C . 0.000 FRD H H . 0.000 FRD HA H . 0.000 FRD HB1 H . 0.000 FRD HB2 H . 0.000 FRD HD1 H . 0.000 FRD HD2 H . 0.000 FRD HE1 H . 0.000 FRD HE2 H . 0.000 FRD HZ H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FRD N CA single FRD N H single FRD CA C single FRD CA CB single FRD CA HA single FRD CB CG single FRD CB HB1 single FRD CB HB2 single FRD CG CD1 single FRD CG CD2 single FRD CD1 CE1 single FRD CD1 HD1 single FRD CD2 CE2 single FRD CD2 HD2 single FRD CE1 CZ single FRD CE1 HE1 single FRD CE2 CZ single FRD CE2 HE2 single FRD CZ HZ single # data_comp_FTR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FTR N N . 0.000 FTR CA C . 0.000 FTR CB C . 0.000 FTR CG C . 0.000 FTR CD2 C . 0.000 FTR CE2 C . 0.000 FTR CE3 C . 0.000 FTR CD1 C . 0.000 FTR NE1 N . 0.000 FTR CZ2 C . 0.000 FTR CZ3 C . 0.000 FTR F F . 0.000 FTR CH2 C . 0.000 FTR C C . 0.000 FTR O O . 0.000 FTR OXT O . 0.000 FTR HN1 H . 0.000 FTR HN2 H . 0.000 FTR HA H . 0.000 FTR HB1 H . 0.000 FTR HB2 H . 0.000 FTR HE3 H . 0.000 FTR HD1 H . 0.000 FTR HNE H . 0.000 FTR HZ2 H . 0.000 FTR HH2 H . 0.000 FTR HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FTR N CA single FTR N HN1 single FTR N HN2 single FTR CA CB single FTR CA C single FTR CA HA single FTR CB CG single FTR CB HB1 single FTR CB HB2 single FTR CG CD2 single FTR CG CD1 double FTR CD2 CE2 double FTR CD2 CE3 single FTR CE2 NE1 single FTR CE2 CZ2 single FTR CE3 CZ3 double FTR CE3 HE3 single FTR CD1 NE1 single FTR CD1 HD1 single FTR NE1 HNE single FTR CZ2 CH2 double FTR CZ2 HZ2 single FTR CZ3 CH2 single FTR CZ3 F single FTR CH2 HH2 single FTR C O double FTR C OXT single FTR OXT HXT single # data_comp_FTY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FTY N N . 0.000 FTY CA C . 0.000 FTY C C . 0.000 FTY O O . 0.000 FTY OXT O . 0.000 FTY CB C . 0.000 FTY CG C . 0.000 FTY CD1 C . 0.000 FTY CD2 C . 0.000 FTY CE1 C . 0.000 FTY CE2 C . 0.000 FTY CZ C . 0.000 FTY C1 C . 0.000 FTY F1 F . 0.000 FTY F2 F . 0.000 FTY P P . 0.000 FTY O1P O . 0.000 FTY O2P O . 0.000 FTY O3P O . 0.000 FTY HN1 H . 0.000 FTY HN2 H . 0.000 FTY HA H . 0.000 FTY HB1 H . 0.000 FTY HB2 H . 0.000 FTY HD1 H . 0.000 FTY HD2 H . 0.000 FTY HE1 H . 0.000 FTY HE2 H . 0.000 FTY HXT H . 0.000 FTY PHO2 H . 0.000 FTY PHO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FTY N CA single FTY N HN1 single FTY N HN2 single FTY CA CB single FTY CA C single FTY CA HA single FTY C O double FTY C OXT single FTY OXT HXT single FTY CB CG single FTY CB HB1 single FTY CB HB2 single FTY CG CD1 double FTY CG CD2 single FTY CD1 CE1 single FTY CD1 HD1 single FTY CD2 CE2 double FTY CD2 HD2 single FTY CE1 CZ double FTY CE1 HE1 single FTY CE2 CZ single FTY CE2 HE2 single FTY CZ C1 single FTY C1 P single FTY C1 F1 single FTY C1 F2 single FTY P O1P double FTY P O2P single FTY P O3P single FTY O2P PHO2 single FTY O3P PHO3 single # data_comp_FUA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FUA C1 C . 0.000 FUA C2 C . 0.000 FUA C3 C . 0.000 FUA C4 C . 0.000 FUA C5 C . 0.000 FUA C6 C . 0.000 FUA C7 C . 0.000 FUA C8 C . 0.000 FUA C9 C . 0.000 FUA C10 C . 0.000 FUA C11 C . 0.000 FUA C12 C . 0.000 FUA C13 C . 0.000 FUA C14 C . 0.000 FUA C15 C . 0.000 FUA C16 C . 0.000 FUA C17 C . 0.000 FUA C18 C . 0.000 FUA C19 C . 0.000 FUA C20 C . 0.000 FUA C21 C . 0.000 FUA C22 C . 0.000 FUA C23 C . 0.000 FUA C24 C . 0.000 FUA C25 C . 0.000 FUA C26 C . 0.000 FUA C27 C . 0.000 FUA C28 C . 0.000 FUA C29 C . 0.000 FUA C31 C . 0.000 FUA C32 C . 0.000 FUA O1 O . 0.000 FUA O2 O . 0.000 FUA O3 O . 0.000 FUA O4 O . 0.000 FUA O5 O . 0.000 FUA O6 O . 0.000 FUA H11 H . 0.000 FUA H12 H . 0.000 FUA H21 H . 0.000 FUA H22 H . 0.000 FUA H3 H . 0.000 FUA H4 H . 0.000 FUA H5 H . 0.000 FUA H61 H . 0.000 FUA H62 H . 0.000 FUA H71 H . 0.000 FUA H72 H . 0.000 FUA H9 H . 0.000 FUA H_11 H . 0.000 FUA H121 H . 0.000 FUA H122 H . 0.000 FUA H13 H . 0.000 FUA H151 H . 0.000 FUA H152 H . 0.000 FUA H16 H . 0.000 FUA H181 H . 0.000 FUA H182 H . 0.000 FUA H183 H . 0.000 FUA H191 H . 0.000 FUA H192 H . 0.000 FUA H193 H . 0.000 FUA H201 H . 0.000 FUA H202 H . 0.000 FUA H203 H . 0.000 FUA H211 H . 0.000 FUA H212 H . 0.000 FUA H213 H . 0.000 FUA H231 H . 0.000 FUA H232 H . 0.000 FUA H241 H . 0.000 FUA H242 H . 0.000 FUA H25 H . 0.000 FUA H271 H . 0.000 FUA H272 H . 0.000 FUA H273 H . 0.000 FUA H281 H . 0.000 FUA H282 H . 0.000 FUA H283 H . 0.000 FUA H321 H . 0.000 FUA H322 H . 0.000 FUA H323 H . 0.000 FUA HO1 H . 0.000 FUA HO5 H . 0.000 FUA HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FUA C1 C2 single FUA C1 C10 single FUA C1 H11 single FUA C1 H12 single FUA C2 C3 single FUA C2 H21 single FUA C2 H22 single FUA C3 C4 single FUA C3 O6 single FUA C3 H3 single FUA C4 C5 single FUA C4 C18 single FUA C4 H4 single FUA C5 C6 single FUA C5 C10 single FUA C5 H5 single FUA C6 C7 single FUA C6 H61 single FUA C6 H62 single FUA C7 C8 single FUA C7 H71 single FUA C7 H72 single FUA C8 C9 single FUA C8 C14 single FUA C8 C20 single FUA C9 C10 single FUA C9 C11 single FUA C9 H9 single FUA C10 C19 single FUA C11 C12 single FUA C11 O1 single FUA C11 H_11 single FUA C12 C13 single FUA C12 H121 single FUA C12 H122 single FUA C13 C14 single FUA C13 C17 single FUA C13 H13 single FUA C14 C15 single FUA C14 C21 single FUA C15 C16 single FUA C15 H151 single FUA C15 H152 single FUA C16 C17 single FUA C16 O2 single FUA C16 H16 single FUA C17 C22 double FUA C18 H181 single FUA C18 H182 single FUA C18 H183 single FUA C19 H191 single FUA C19 H192 single FUA C19 H193 single FUA C20 H201 single FUA C20 H202 single FUA C20 H203 single FUA C21 H211 single FUA C21 H212 single FUA C21 H213 single FUA C22 C23 single FUA C22 C29 single FUA C23 C24 single FUA C23 H231 single FUA C23 H232 single FUA C24 C25 single FUA C24 H241 single FUA C24 H242 single FUA C25 C26 double FUA C25 H25 single FUA C26 C27 single FUA C26 C28 single FUA C27 H271 single FUA C27 H272 single FUA C27 H273 single FUA C28 H281 single FUA C28 H282 single FUA C28 H283 single FUA C29 O4 double FUA C29 O5 single FUA C31 C32 single FUA C31 O2 single FUA C31 O3 double FUA C32 H321 single FUA C32 H322 single FUA C32 H323 single FUA O1 HO1 single FUA O5 HO5 single FUA O6 HO6 single # data_comp_FUM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FUM O1 O . 0.000 FUM C2 C . 0.000 FUM O3 O . 0.000 FUM C4 C . 0.000 FUM C5 C . 0.000 FUM C6 C . 0.000 FUM O7 O . 0.000 FUM O8 O . 0.000 FUM HO1 H . 0.000 FUM HO8 H . 0.000 FUM H4 H . 0.000 FUM H5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FUM O1 C2 single FUM O1 HO1 single FUM C2 O3 double FUM C2 C4 single FUM C4 C5 double FUM C4 H4 single FUM C5 C6 single FUM C5 H5 single FUM C6 O7 double FUM C6 O8 single FUM O8 HO8 single # data_comp_FUP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FUP PB P . 0.000 FUP O1B O . 0.000 FUP O2B O . 0.000 FUP O3B O . 0.000 FUP O3A O . 0.000 FUP PA P . 0.000 FUP O1A O . 0.000 FUP O2A O . 0.000 FUP O5* O . 0.000 FUP C5* C . 0.000 FUP C4* C . 0.000 FUP O4* O . 0.000 FUP C3* C . 0.000 FUP F3* F . 0.000 FUP C2* C . 0.000 FUP C1* C . 0.000 FUP N1 N . 0.000 FUP C2 C . 0.000 FUP O2 O . 0.000 FUP N3 N . 0.000 FUP C4 C . 0.000 FUP O4 O . 0.000 FUP C5 C . 0.000 FUP C6 C . 0.000 FUP HOB2 H . 0.000 FUP HOB3 H . 0.000 FUP HOA2 H . 0.000 FUP H5*1 H . 0.000 FUP H5*2 H . 0.000 FUP H4* H . 0.000 FUP H3* H . 0.000 FUP H2*1 H . 0.000 FUP H2*2 H . 0.000 FUP H1* H . 0.000 FUP HN3 H . 0.000 FUP H5 H . 0.000 FUP H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FUP PB O1B double FUP PB O2B single FUP PB O3B single FUP PB O3A single FUP O2B HOB2 single FUP O3B HOB3 single FUP O3A PA single FUP PA O1A double FUP PA O2A single FUP PA O5* single FUP O2A HOA2 single FUP O5* C5* single FUP C5* C4* single FUP C5* H5*1 single FUP C5* H5*2 single FUP C4* O4* single FUP C4* C3* single FUP C4* H4* single FUP O4* C1* single FUP C3* C2* single FUP C3* F3* single FUP C3* H3* single FUP C2* C1* single FUP C2* H2*1 single FUP C2* H2*2 single FUP C1* N1 single FUP C1* H1* single FUP N1 C6 single FUP N1 C2 single FUP C2 O2 double FUP C2 N3 single FUP N3 C4 single FUP N3 HN3 single FUP C4 O4 double FUP C4 C5 single FUP C5 C6 double FUP C5 H5 single FUP C6 H6 single # data_comp_FVF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FVF C1 C . 0.000 FVF O1 O . 0.000 FVF OA1 O . 0.000 FVF CB1 C . 0.000 FVF CG1 C . 0.000 FVF CD11 C . 0.000 FVF CD21 C . 0.000 FVF CE11 C . 0.000 FVF CE21 C . 0.000 FVF CZ1 C . 0.000 FVF N2 N . 0.000 FVF C2 C . 0.000 FVF O2 O . 0.000 FVF CA2 C . 0.000 FVF CB2 C . 0.000 FVF CG2 C . 0.000 FVF CD12 C . 0.000 FVF CD22 C . 0.000 FVF CE12 C . 0.000 FVF CE22 C . 0.000 FVF CZ2 C . 0.000 FVF N3 N . 0.000 FVF CA3 C . 0.000 FVF CB3 C . 0.000 FVF CG13 C . 0.000 FVF CG23 C . 0.000 FVF P3 P . 0.000 FVF OP31 O . 0.000 FVF OP32 O . 0.000 FVF OP33 O . 0.000 FVF CA4 C . 0.000 FVF C4 C . 0.000 FVF O4 O . 0.000 FVF OXT4 O . 0.000 FVF CB4 C . 0.000 FVF CG4 C . 0.000 FVF CD14 C . 0.000 FVF CD24 C . 0.000 FVF CE14 C . 0.000 FVF CE24 C . 0.000 FVF CZ4 C . 0.000 FVF HB11 H . 0.000 FVF HB21 H . 0.000 FVF HD11 H . 0.000 FVF HD21 H . 0.000 FVF HE11 H . 0.000 FVF HE21 H . 0.000 FVF HZ1 H . 0.000 FVF HN2 H . 0.000 FVF HA2 H . 0.000 FVF HB12 H . 0.000 FVF HB22 H . 0.000 FVF HD12 H . 0.000 FVF HD22 H . 0.000 FVF HE12 H . 0.000 FVF HE22 H . 0.000 FVF HZ2 H . 0.000 FVF HN3 H . 0.000 FVF HA3 H . 0.000 FVF HB3 H . 0.000 FVF H113 H . 0.000 FVF H123 H . 0.000 FVF H133 H . 0.000 FVF H213 H . 0.000 FVF H223 H . 0.000 FVF H233 H . 0.000 FVF HOP2 H . 0.000 FVF HA4 H . 0.000 FVF HXT4 H . 0.000 FVF HB14 H . 0.000 FVF HB24 H . 0.000 FVF HD14 H . 0.000 FVF HD24 H . 0.000 FVF HE14 H . 0.000 FVF HE24 H . 0.000 FVF HZ4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FVF C1 O1 double FVF C1 OA1 single FVF C1 N2 single FVF OA1 CB1 single FVF CB1 CG1 single FVF CB1 HB11 single FVF CB1 HB21 single FVF CG1 CD11 double FVF CG1 CD21 single FVF CD11 CE11 single FVF CD11 HD11 single FVF CD21 CE21 double FVF CD21 HD21 single FVF CE11 CZ1 double FVF CE11 HE11 single FVF CE21 CZ1 single FVF CE21 HE21 single FVF CZ1 HZ1 single FVF N2 CA2 single FVF N2 HN2 single FVF C2 CA2 single FVF C2 O2 double FVF C2 N3 single FVF CA2 CB2 single FVF CA2 HA2 single FVF CB2 CG2 single FVF CB2 HB12 single FVF CB2 HB22 single FVF CG2 CD12 double FVF CG2 CD22 single FVF CD12 CE12 single FVF CD12 HD12 single FVF CD22 CE22 double FVF CD22 HD22 single FVF CE12 CZ2 double FVF CE12 HE12 single FVF CE22 CZ2 single FVF CE22 HE22 single FVF CZ2 HZ2 single FVF N3 CA3 single FVF N3 HN3 single FVF CA3 CB3 single FVF CA3 P3 single FVF CA3 HA3 single FVF CB3 CG13 single FVF CB3 CG23 single FVF CB3 HB3 single FVF CG13 H113 single FVF CG13 H123 single FVF CG13 H133 single FVF CG23 H213 single FVF CG23 H223 single FVF CG23 H233 single FVF P3 OP31 double FVF P3 OP32 single FVF P3 OP33 single FVF OP32 HOP2 single FVF OP33 CA4 single FVF CA4 C4 single FVF CA4 CB4 single FVF CA4 HA4 single FVF C4 O4 double FVF C4 OXT4 single FVF OXT4 HXT4 single FVF CB4 CG4 single FVF CB4 HB14 single FVF CB4 HB24 single FVF CG4 CD14 double FVF CG4 CD24 single FVF CD14 CE14 single FVF CD14 HD14 single FVF CD24 CE24 double FVF CD24 HD24 single FVF CE14 CZ4 double FVF CE14 HE14 single FVF CE24 CZ4 single FVF CE24 HE24 single FVF CZ4 HZ4 single # data_comp_FYA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FYA C C . 0.000 FYA CA C . 0.000 FYA N N . 0.000 FYA CB C . 0.000 FYA CG C . 0.000 FYA CD1 C . 0.000 FYA CD2 C . 0.000 FYA CE1 C . 0.000 FYA CE2 C . 0.000 FYA CZ C . 0.000 FYA P P . 0.000 FYA O1P O . 0.000 FYA O2P O . 0.000 FYA O3P O . 0.000 FYA O5* O . 0.000 FYA C5* C . 0.000 FYA C4* C . 0.000 FYA O4* O . 0.000 FYA C3* C . 0.000 FYA O3* O . 0.000 FYA C2* C . 0.000 FYA O2* O . 0.000 FYA C1* C . 0.000 FYA N9 N . 0.000 FYA C8 C . 0.000 FYA N7 N . 0.000 FYA C5 C . 0.000 FYA C6 C . 0.000 FYA N6 N . 0.000 FYA N1 N . 0.000 FYA C2 C . 0.000 FYA N3 N . 0.000 FYA C4 C . 0.000 FYA H1 H . 0.000 FYA H2 H . 0.000 FYA HA H . 0.000 FYA HN1 H . 0.000 FYA HN2 H . 0.000 FYA HB1 H . 0.000 FYA HB2 H . 0.000 FYA HD1 H . 0.000 FYA HD2 H . 0.000 FYA HE1 H . 0.000 FYA HE2 H . 0.000 FYA HZ H . 0.000 FYA HOP2 H . 0.000 FYA H5*1 H . 0.000 FYA H5*2 H . 0.000 FYA H4* H . 0.000 FYA H3* H . 0.000 FYA HO*3 H . 0.000 FYA H2* H . 0.000 FYA HO*2 H . 0.000 FYA H1* H . 0.000 FYA H8 H . 0.000 FYA H61 H . 0.000 FYA H62 H . 0.000 FYA H_2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type FYA C CA single FYA C O3P single FYA C H1 single FYA C H2 single FYA CA N single FYA CA CB single FYA CA HA single FYA N HN1 single FYA N HN2 single FYA CB CG single FYA CB HB1 single FYA CB HB2 single FYA CG CD1 double FYA CG CD2 single FYA CD1 CE1 single FYA CD1 HD1 single FYA CD2 CE2 double FYA CD2 HD2 single FYA CE1 CZ double FYA CE1 HE1 single FYA CE2 CZ single FYA CE2 HE2 single FYA CZ HZ single FYA P O1P double FYA P O2P single FYA P O3P single FYA P O5* single FYA O2P HOP2 single FYA O5* C5* single FYA C5* C4* single FYA C5* H5*1 single FYA C5* H5*2 single FYA C4* O4* single FYA C4* C3* single FYA C4* H4* single FYA O4* C1* single FYA C3* C2* single FYA C3* O3* single FYA C3* H3* single FYA O3* HO*3 single FYA C2* C1* single FYA C2* O2* single FYA C2* H2* single FYA O2* HO*2 single FYA C1* N9 single FYA C1* H1* single FYA N9 C4 single FYA N9 C8 single FYA C8 H8 single FYA C8 N7 double FYA N7 C5 single FYA C5 C4 double FYA C5 C6 single FYA C6 N1 double FYA C6 N6 single FYA N6 H61 single FYA N6 H62 single FYA N1 C2 single FYA C2 N3 double FYA C2 H_2 single FYA N3 C4 single # data_comp_G16 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G16 C1 C . 0.000 G16 C2 C . 0.000 G16 C3 C . 0.000 G16 C4 C . 0.000 G16 C5 C . 0.000 G16 C6 C . 0.000 G16 O1 O . 0.000 G16 O2 O . 0.000 G16 O3 O . 0.000 G16 O4 O . 0.000 G16 O5 O . 0.000 G16 O6 O . 0.000 G16 P P . 0.000 G16 O1P O . 0.000 G16 O2P O . 0.000 G16 O3P O . 0.000 G16 P* P . 0.000 G16 O1P* O . 0.000 G16 O2P* O . 0.000 G16 O3P* O . -1.000 G16 H1 H . 0.000 G16 H2 H . 0.000 G16 H3 H . 0.000 G16 H4 H . 0.000 G16 H5 H . 0.000 G16 H61 H . 0.000 G16 H62 H . 0.000 G16 HO1* H . 0.000 G16 HO2 H . 0.000 G16 HO3 H . 0.000 G16 HO4 H . 0.000 G16 HOP2 H . 0.000 G16 HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G16 C1 C2 single G16 C1 O1 single G16 C1 O5 single G16 C1 H1 single G16 C2 C3 single G16 C2 O2 single G16 C2 H2 single G16 C3 C4 single G16 C3 O3 single G16 C3 H3 single G16 C4 C5 single G16 C4 O4 single G16 C4 H4 single G16 C5 C6 single G16 C5 O5 single G16 C5 H5 single G16 C6 O6 single G16 C6 H61 single G16 C6 H62 single G16 O1 P* single G16 O2 HO2 single G16 O3 HO3 single G16 O4 HO4 single G16 O6 P single G16 P O1P double G16 P O2P single G16 P O3P single G16 O2P HOP2 single G16 O3P HOP3 single G16 P* O1P* single G16 P* O2P* double G16 P* O3P* single G16 O1P* HO1* single # data_comp_G1P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G1P C1 C . 0.000 G1P C2 C . 0.000 G1P C3 C . 0.000 G1P C4 C . 0.000 G1P C5 C . 0.000 G1P C6 C . 0.000 G1P O1 O . 0.000 G1P O2 O . 0.000 G1P O3 O . 0.000 G1P O4 O . 0.000 G1P O5 O . 0.000 G1P O6 O . 0.000 G1P P P . 0.000 G1P O1P O . 0.000 G1P O2P O . 0.000 G1P O3P O . 0.000 G1P H1 H . 0.000 G1P H2 H . 0.000 G1P H3 H . 0.000 G1P H4 H . 0.000 G1P H5 H . 0.000 G1P H61 H . 0.000 G1P H62 H . 0.000 G1P HO2 H . 0.000 G1P HO3 H . 0.000 G1P HO4 H . 0.000 G1P HO6 H . 0.000 G1P HOP2 H . 0.000 G1P HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G1P C1 C2 single G1P C1 O1 single G1P C1 O5 single G1P C1 H1 single G1P C2 C3 single G1P C2 O2 single G1P C2 H2 single G1P C3 C4 single G1P C3 O3 single G1P C3 H3 single G1P C4 C5 single G1P C4 O4 single G1P C4 H4 single G1P C5 C6 single G1P C5 O5 single G1P C5 H5 single G1P C6 O6 single G1P C6 H61 single G1P C6 H62 single G1P O1 P single G1P O2 HO2 single G1P O3 HO3 single G1P O4 HO4 single G1P O6 HO6 single G1P P O1P double G1P P O2P single G1P P O3P single G1P O2P HOP2 single G1P O3P HOP3 single # data_comp_G20 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G20 C1 C . 0.000 G20 O1A O . 0.000 G20 O1B O . 0.000 G20 C2 C . 0.000 G20 C3 C . 0.000 G20 C4 C . 0.000 G20 C5 C . 0.000 G20 N5 N . 0.000 G20 C10 C . 0.000 G20 O10 O . 0.000 G20 C11 C . 0.000 G20 C6 C . 0.000 G20 O6 O . 0.000 G20 C7 C . 0.000 G20 O7 O . 0.000 G20 N8 N . 0.000 G20 C81 C . 0.000 G20 C9 C . 0.000 G20 C91 C . 0.000 G20 C92 C . 0.000 G20 NE N . 0.000 G20 CZ C . 0.000 G20 NH1 N . 0.000 G20 NH2 N . 0.000 G20 HO1 H . 0.000 G20 H3 H . 0.000 G20 H4 H . 0.000 G20 H5 H . 0.000 G20 HN5 H . 0.000 G20 H111 H . 0.000 G20 H112 H . 0.000 G20 H113 H . 0.000 G20 H6 H . 0.000 G20 H811 H . 0.000 G20 H812 H . 0.000 G20 H813 H . 0.000 G20 H91 H . 0.000 G20 H92 H . 0.000 G20 H911 H . 0.000 G20 H912 H . 0.000 G20 H921 H . 0.000 G20 H922 H . 0.000 G20 H923 H . 0.000 G20 HNE H . 0.000 G20 HN1 H . 0.000 G20 HN21 H . 0.000 G20 HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G20 C1 O1A double G20 C1 O1B single G20 C1 C2 single G20 O1B HO1 single G20 C2 C3 double G20 C2 O6 single G20 C3 C4 single G20 C3 H3 single G20 C4 C5 single G20 C4 NE single G20 C4 H4 single G20 C5 N5 single G20 C5 C6 single G20 C5 H5 single G20 N5 C10 single G20 N5 HN5 single G20 C10 O10 double G20 C10 C11 single G20 C11 H111 single G20 C11 H112 single G20 C11 H113 single G20 C6 O6 single G20 C6 C7 single G20 C6 H6 single G20 C7 O7 double G20 C7 N8 single G20 N8 C81 single G20 N8 C9 single G20 C81 H811 single G20 C81 H812 single G20 C81 H813 single G20 C9 C91 single G20 C9 H91 single G20 C9 H92 single G20 C91 C92 single G20 C91 H911 single G20 C91 H912 single G20 C92 H921 single G20 C92 H922 single G20 C92 H923 single G20 NE CZ single G20 NE HNE single G20 CZ NH1 double G20 CZ NH2 single G20 NH1 HN1 single G20 NH2 HN21 single G20 NH2 HN22 single # data_comp_G21 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G21 C1 C . 0.000 G21 O1A O . 0.000 G21 O1B O . 0.000 G21 C2 C . 0.000 G21 C3 C . 0.000 G21 C4 C . 0.000 G21 C5 C . 0.000 G21 N5 N . 0.000 G21 C10 C . 0.000 G21 O10 O . 0.000 G21 C11 C . 0.000 G21 C6 C . 0.000 G21 O6 O . 0.000 G21 C7 C . 0.000 G21 O7 O . 0.000 G21 N8 N . 0.000 G21 C81 C . 0.000 G21 C82 C . 0.000 G21 CG C . 0.000 G21 CD1 C . 0.000 G21 CD2 C . 0.000 G21 CE1 C . 0.000 G21 CE2 C . 0.000 G21 CZ C . 0.000 G21 C9 C . 0.000 G21 C91 C . 0.000 G21 C92 C . 0.000 G21 NE N . 0.000 G21 HO1 H . 0.000 G21 H2 H . 0.000 G21 H31 H . 0.000 G21 H32 H . 0.000 G21 H4 H . 0.000 G21 H5 H . 0.000 G21 HN5 H . 0.000 G21 H111 H . 0.000 G21 H112 H . 0.000 G21 H113 H . 0.000 G21 H6 H . 0.000 G21 H811 H . 0.000 G21 H812 H . 0.000 G21 H821 H . 0.000 G21 H822 H . 0.000 G21 HD1 H . 0.000 G21 HD2 H . 0.000 G21 HE1 H . 0.000 G21 HE2 H . 0.000 G21 HZ H . 0.000 G21 H91 H . 0.000 G21 H92 H . 0.000 G21 H911 H . 0.000 G21 H912 H . 0.000 G21 H921 H . 0.000 G21 H922 H . 0.000 G21 H923 H . 0.000 G21 HNE1 H . 0.000 G21 HNE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G21 C1 O1A double G21 C1 O1B single G21 C1 C2 single G21 O1B HO1 single G21 C2 C3 single G21 C2 O6 single G21 C2 H2 single G21 C3 C4 single G21 C3 H31 single G21 C3 H32 single G21 C4 C5 single G21 C4 NE single G21 C4 H4 single G21 C5 N5 single G21 C5 C6 single G21 C5 H5 single G21 N5 C10 single G21 N5 HN5 single G21 C10 O10 double G21 C10 C11 single G21 C11 H111 single G21 C11 H112 single G21 C11 H113 single G21 C6 O6 single G21 C6 C7 single G21 C6 H6 single G21 C7 O7 double G21 C7 N8 single G21 N8 C81 single G21 N8 C9 single G21 C81 C82 single G21 C81 H811 single G21 C81 H812 single G21 C82 CG single G21 C82 H821 single G21 C82 H822 single G21 CG CD1 double G21 CG CD2 single G21 CD1 CE1 single G21 CD1 HD1 single G21 CD2 CE2 double G21 CD2 HD2 single G21 CE1 CZ double G21 CE1 HE1 single G21 CE2 CZ single G21 CE2 HE2 single G21 CZ HZ single G21 C9 C91 single G21 C9 H91 single G21 C9 H92 single G21 C91 C92 single G21 C91 H911 single G21 C91 H912 single G21 C92 H921 single G21 C92 H922 single G21 C92 H923 single G21 NE HNE1 single G21 NE HNE2 single # data_comp_G23 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G23 C1 C . 0.000 G23 C2 C . 0.000 G23 C3 C . 0.000 G23 C4 C . 0.000 G23 C5 C . 0.000 G23 C6 C . 0.000 G23 C7 C . 0.000 G23 C8 C . 0.000 G23 C9 C . 0.000 G23 C10 C . 0.000 G23 C11 C . 0.000 G23 C12 C . 0.000 G23 C13 C . 0.000 G23 C14 C . 0.000 G23 C15 C . 0.000 G23 C16 C . 0.000 G23 C17 C . 0.000 G23 C18 C . 0.000 G23 C19 C . 0.000 G23 C20 C . 0.000 G23 C21 C . 0.000 G23 C22 C . 0.000 G23 C23 C . 0.000 G23 N1 N . 0.000 G23 N2 N . 0.000 G23 N3 N . 0.000 G23 O1 O . 0.000 G23 O2 O . 0.000 G23 O3 O . 0.000 G23 O4 O . 0.000 G23 S1 S . 0.000 G23 H1 H . 0.000 G23 H2 H . 0.000 G23 H3 H . 0.000 G23 H51 H . 0.000 G23 H52 H . 0.000 G23 H53 H . 0.000 G23 H61 H . 0.000 G23 H62 H . 0.000 G23 H63 H . 0.000 G23 H91 H . 0.000 G23 H92 H . 0.000 G23 H111 H . 0.000 G23 H112 H . 0.000 G23 H12 H . 0.000 G23 H14 H . 0.000 G23 H15 H . 0.000 G23 H16 H . 0.000 G23 H17 H . 0.000 G23 H18 H . 0.000 G23 H19 H . 0.000 G23 H20 H . 0.000 G23 H21 H . 0.000 G23 H23 H . 0.000 G23 HN1 H . 0.000 G23 HN2 H . 0.000 G23 HN3 H . 0.000 G23 HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G23 C1 C7 single G23 C1 C8 single G23 C1 N1 single G23 C1 H1 single G23 C2 C3 single G23 C2 N1 single G23 C2 S1 single G23 C2 H2 single G23 C3 C4 single G23 C3 N2 single G23 C3 H3 single G23 C4 N3 single G23 C4 O1 double G23 C5 C8 single G23 C5 H51 single G23 C5 H52 single G23 C5 H53 single G23 C6 C8 single G23 C6 H61 single G23 C6 H62 single G23 C6 H63 single G23 C7 O3 double G23 C7 O4 single G23 C8 S1 single G23 C9 C22 single G23 C9 N3 single G23 C9 H91 single G23 C9 H92 single G23 C10 C11 single G23 C10 N2 single G23 C10 O2 double G23 C11 C13 single G23 C11 H111 single G23 C11 H112 single G23 C12 C13 double G23 C12 C17 single G23 C12 H12 single G23 C13 C14 single G23 C14 C15 double G23 C14 H14 single G23 C15 C16 single G23 C15 H15 single G23 C16 C17 double G23 C16 H16 single G23 C17 H17 single G23 C18 C19 double G23 C18 C23 single G23 C18 H18 single G23 C19 C20 single G23 C19 H19 single G23 C20 C21 double G23 C20 H20 single G23 C21 C22 single G23 C21 H21 single G23 C22 C23 double G23 C23 H23 single G23 N1 HN1 single G23 N2 HN2 single G23 N3 HN3 single G23 O4 HO4 single # data_comp_G26 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G26 C C . 0.000 G26 C1 C . 0.000 G26 C2 C . 0.000 G26 C3 C . 0.000 G26 C4 C . 0.000 G26 C5 C . 0.000 G26 C6 C . 0.000 G26 C7 C . 0.000 G26 C8 C . 0.000 G26 C9 C . 0.000 G26 C10 C . 0.000 G26 C11 C . 0.000 G26 C12 C . 0.000 G26 C13 C . 0.000 G26 C14 C . 0.000 G26 C15 C . 0.000 G26 C16 C . 0.000 G26 C17 C . 0.000 G26 C18 C . 0.000 G26 C19 C . 0.000 G26 C20 C . 0.000 G26 C21 C . 0.000 G26 C22 C . 0.000 G26 C23 C . 0.000 G26 C24 C . 0.000 G26 C25 C . 0.000 G26 C26 C . 0.000 G26 C27 C . 0.000 G26 C28 C . 0.000 G26 C29 C . 0.000 G26 C30 C . 0.000 G26 C31 C . 0.000 G26 N N . 0.000 G26 N1 N . 0.000 G26 N2 N . 0.000 G26 N3 N . 0.000 G26 O O . 0.000 G26 O1 O . 0.000 G26 O2 O . 0.000 G26 O4 O . 0.000 G26 S S . 0.000 G26 H1 H . 0.000 G26 H2 H . 0.000 G26 H3 H . 0.000 G26 H51 H . 0.000 G26 H52 H . 0.000 G26 H53 H . 0.000 G26 H61 H . 0.000 G26 H62 H . 0.000 G26 H63 H . 0.000 G26 H8 H . 0.000 G26 H91 H . 0.000 G26 H92 H . 0.000 G26 H101 H . 0.000 G26 H102 H . 0.000 G26 H121 H . 0.000 G26 H122 H . 0.000 G26 H13 H . 0.000 G26 H15 H . 0.000 G26 H16 H . 0.000 G26 H17 H . 0.000 G26 H18 H . 0.000 G26 H191 H . 0.000 G26 H192 H . 0.000 G26 H20 H . 0.000 G26 H21 H . 0.000 G26 H22 H . 0.000 G26 H24 H . 0.000 G26 H25 H . 0.000 G26 H26 H . 0.000 G26 H27 H . 0.000 G26 H28 H . 0.000 G26 H29 H . 0.000 G26 H31 H . 0.000 G26 HN H . 0.000 G26 HN1 H . 0.000 G26 HN2 H . 0.000 G26 HN3 H . 0.000 G26 HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G26 C C1 single G26 C S single G26 C C5 single G26 C C6 single G26 C1 N single G26 C1 C7 single G26 C1 H1 single G26 C2 N single G26 C2 S single G26 C2 C3 single G26 C2 H2 single G26 C3 C4 single G26 C3 N2 single G26 C3 H3 single G26 C4 O1 double G26 C4 N3 single G26 C5 H51 single G26 C5 H52 single G26 C5 H53 single G26 C6 H61 single G26 C6 H62 single G26 C6 H63 single G26 C7 O double G26 C7 N1 single G26 C8 N1 single G26 C8 C10 single G26 C8 C19 single G26 C8 H8 single G26 C9 C30 single G26 C9 N3 single G26 C9 H91 single G26 C9 H92 single G26 C10 O4 single G26 C10 H101 single G26 C10 H102 single G26 C11 N2 single G26 C11 C12 single G26 C11 O2 double G26 C12 C14 single G26 C12 H121 single G26 C12 H122 single G26 C13 C14 double G26 C13 C18 single G26 C13 H13 single G26 C14 C15 single G26 C15 C16 double G26 C15 H15 single G26 C16 C17 single G26 C16 H16 single G26 C17 C18 double G26 C17 H17 single G26 C18 H18 single G26 C19 C23 single G26 C19 H191 single G26 C19 H192 single G26 C20 C21 double G26 C20 C25 single G26 C20 H20 single G26 C21 C22 single G26 C21 H21 single G26 C22 C23 double G26 C22 H22 single G26 C23 C24 single G26 C24 C25 double G26 C24 H24 single G26 C25 H25 single G26 C26 C27 double G26 C26 C31 single G26 C26 H26 single G26 C27 C28 single G26 C27 H27 single G26 C28 C29 double G26 C28 H28 single G26 C29 C30 single G26 C29 H29 single G26 C30 C31 double G26 C31 H31 single G26 N HN single G26 N1 HN1 single G26 N2 HN2 single G26 N3 HN3 single G26 O4 HO4 single # data_comp_G28 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G28 C1 C . 0.000 G28 O1A O . 0.000 G28 O1B O . 0.000 G28 C2 C . 0.000 G28 C3 C . 0.000 G28 C4 C . 0.000 G28 C5 C . 0.000 G28 N5 N . 0.000 G28 C10 C . 0.000 G28 O10 O . 0.000 G28 C11 C . 0.000 G28 C6 C . 0.000 G28 O6 O . 0.000 G28 C7 C . 0.000 G28 O7 O . 0.000 G28 N8 N . 0.000 G28 C81 C . 0.000 G28 C82 C . 0.000 G28 C9 C . 0.000 G28 C91 C . 0.000 G28 N4 N . 0.000 G28 HO1 H . 0.000 G28 H2 H . 0.000 G28 H31 H . 0.000 G28 H32 H . 0.000 G28 H4 H . 0.000 G28 H5 H . 0.000 G28 HN5 H . 0.000 G28 H111 H . 0.000 G28 H112 H . 0.000 G28 H113 H . 0.000 G28 H6 H . 0.000 G28 H811 H . 0.000 G28 H812 H . 0.000 G28 H821 H . 0.000 G28 H822 H . 0.000 G28 H823 H . 0.000 G28 H91 H . 0.000 G28 H92 H . 0.000 G28 H911 H . 0.000 G28 H912 H . 0.000 G28 H913 H . 0.000 G28 HN41 H . 0.000 G28 HN42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G28 C1 O1A single G28 C1 O1B double G28 C1 C2 single G28 O1A HO1 single G28 C2 C3 single G28 C2 O6 single G28 C2 H2 single G28 C3 C4 single G28 C3 H31 single G28 C3 H32 single G28 C4 C5 single G28 C4 N4 single G28 C4 H4 single G28 C5 N5 single G28 C5 C6 single G28 C5 H5 single G28 N5 C10 single G28 N5 HN5 single G28 C10 O10 double G28 C10 C11 single G28 C11 H111 single G28 C11 H112 single G28 C11 H113 single G28 C6 O6 single G28 C6 C7 single G28 C6 H6 single G28 C7 O7 double G28 C7 N8 single G28 N8 C81 single G28 N8 C9 single G28 C81 C82 single G28 C81 H811 single G28 C81 H812 single G28 C82 H821 single G28 C82 H822 single G28 C82 H823 single G28 C9 C91 single G28 C9 H91 single G28 C9 H92 single G28 C91 H911 single G28 C91 H912 single G28 C91 H913 single G28 N4 HN41 single G28 N4 HN42 single # data_comp_G2F # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G2F C1 C . 0.000 G2F C2 C . 0.000 G2F C3 C . 0.000 G2F C4 C . 0.000 G2F C5 C . 0.000 G2F C6 C . 0.000 G2F O1 O . 0.000 G2F O3 O . 0.000 G2F O4 O . 0.000 G2F O5 O . 0.000 G2F O6 O . 0.000 G2F F2 F . 0.000 G2F H1 H . 0.000 G2F H2 H . 0.000 G2F H3 H . 0.000 G2F H4 H . 0.000 G2F H5 H . 0.000 G2F H61 H . 0.000 G2F H62 H . 0.000 G2F HO1 H . 0.000 G2F HO3 H . 0.000 G2F HO4 H . 0.000 G2F HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G2F C1 C2 single G2F C1 O1 single G2F C1 O5 single G2F C1 H1 single G2F C2 C3 single G2F C2 F2 single G2F C2 H2 single G2F C3 C4 single G2F C3 O3 single G2F C3 H3 single G2F C4 C5 single G2F C4 O4 single G2F C4 H4 single G2F C5 C6 single G2F C5 O5 single G2F C5 H5 single G2F C6 O6 single G2F C6 H61 single G2F C6 H62 single G2F O1 HO1 single G2F O3 HO3 single G2F O4 HO4 single G2F O6 HO6 single # data_comp_G37 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G37 C1 C . 0.000 G37 C2 C . 0.000 G37 C3 C . 0.000 G37 C4 C . 0.000 G37 C5 C . 0.000 G37 C6 C . 0.000 G37 C7 C . 0.000 G37 C8 C . 0.000 G37 C9 C . 0.000 G37 C10 C . 0.000 G37 C11 C . 0.000 G37 C12 C . 0.000 G37 C13 C . 0.000 G37 C14 C . 0.000 G37 C15 C . 0.000 G37 C16 C . 0.000 G37 C17 C . 0.000 G37 C18 C . 0.000 G37 C19 C . 0.000 G37 C20 C . 0.000 G37 C21 C . 0.000 G37 C22 C . 0.000 G37 C23 C . 0.000 G37 C24 C . 0.000 G37 C25 C . 0.000 G37 C26 C . 0.000 G37 C27 C . 0.000 G37 C28 C . 0.000 G37 C29 C . 0.000 G37 C30 C . 0.000 G37 C31 C . 0.000 G37 C32 C . 0.000 G37 C33 C . 0.000 G37 C34 C . 0.000 G37 C35 C . 0.000 G37 C36 C . 0.000 G37 C37 C . 0.000 G37 C38 C . 0.000 G37 C39 C . 0.000 G37 C40 C . 0.000 G37 C41 C . 0.000 G37 C42 C . 0.000 G37 N1 N . 0.000 G37 N2 N . 0.000 G37 N3 N . 0.000 G37 N4 N . 0.000 G37 N5 N . 0.000 G37 N6 N . 0.000 G37 N7 N . 0.000 G37 O1 O . 0.000 G37 O2 O . 0.000 G37 O3 O . 0.000 G37 O4 O . 0.000 G37 O5 O . 0.000 G37 S1 S . 0.000 G37 H11 H . 0.000 G37 H12 H . 0.000 G37 H2 H . 0.000 G37 H4 H . 0.000 G37 H5 H . 0.000 G37 H71 H . 0.000 G37 H72 H . 0.000 G37 H73 H . 0.000 G37 H81 H . 0.000 G37 H82 H . 0.000 G37 H83 H . 0.000 G37 H9 H . 0.000 G37 H111 H . 0.000 G37 H112 H . 0.000 G37 H13 H . 0.000 G37 H14 H . 0.000 G37 H15 H . 0.000 G37 H16 H . 0.000 G37 H17 H . 0.000 G37 H191 H . 0.000 G37 H192 H . 0.000 G37 H20 H . 0.000 G37 H21 H . 0.000 G37 H22 H . 0.000 G37 H24 H . 0.000 G37 H25 H . 0.000 G37 H26 H . 0.000 G37 H27 H . 0.000 G37 H28 H . 0.000 G37 H31 H . 0.000 G37 H32 H . 0.000 G37 H341 H . 0.000 G37 H342 H . 0.000 G37 H35 H . 0.000 G37 H37 H . 0.000 G37 H38 H . 0.000 G37 H39 H . 0.000 G37 H40 H . 0.000 G37 H411 H . 0.000 G37 H412 H . 0.000 G37 HN1 H . 0.000 G37 HN2 H . 0.000 G37 HN3 H . 0.000 G37 HN4 H . 0.000 G37 HN5 H . 0.000 G37 HN7 H . 0.000 G37 HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G37 C1 C20 single G37 C1 C42 single G37 C1 H11 single G37 C1 H12 single G37 C2 C20 single G37 C2 C41 single G37 C2 N1 single G37 C2 H2 single G37 C3 C4 single G37 C3 N1 single G37 C3 O1 double G37 C4 C6 single G37 C4 N2 single G37 C4 H4 single G37 C5 C9 single G37 C5 N2 single G37 C5 S1 single G37 C5 H5 single G37 C6 C7 single G37 C6 C8 single G37 C6 S1 single G37 C7 H71 single G37 C7 H72 single G37 C7 H73 single G37 C8 H81 single G37 C8 H82 single G37 C8 H83 single G37 C9 C18 single G37 C9 N3 single G37 C9 H9 single G37 C10 C11 single G37 C10 N3 single G37 C10 O2 double G37 C11 C12 single G37 C11 H111 single G37 C11 H112 single G37 C12 C13 double G37 C12 C17 single G37 C13 C14 single G37 C13 H13 single G37 C14 C15 double G37 C14 H14 single G37 C15 C16 single G37 C15 H15 single G37 C16 C17 double G37 C16 H16 single G37 C17 H17 single G37 C18 N4 single G37 C18 O3 double G37 C19 C23 single G37 C19 N4 single G37 C19 H191 single G37 C19 H192 single G37 C20 O4 single G37 C20 H20 single G37 C21 C22 double G37 C21 C26 single G37 C21 H21 single G37 C22 C23 single G37 C22 H22 single G37 C23 C24 double G37 C24 C25 single G37 C24 H24 single G37 C25 C26 double G37 C25 H25 single G37 C26 H26 single G37 C27 C28 double G37 C27 C32 single G37 C27 H27 single G37 C28 C29 single G37 C28 H28 single G37 C29 C30 double G37 C29 N5 single G37 C30 C31 single G37 C30 N6 single G37 C31 C32 double G37 C31 H31 single G37 C32 H32 single G37 C33 C34 single G37 C33 N5 single G37 C33 N6 double G37 C34 N7 single G37 C34 H341 single G37 C34 H342 single G37 C35 C36 double G37 C35 C40 single G37 C35 H35 single G37 C36 C37 single G37 C36 C41 single G37 C37 C38 double G37 C37 H37 single G37 C38 C39 single G37 C38 H38 single G37 C39 C40 double G37 C39 H39 single G37 C40 H40 single G37 C41 H411 single G37 C41 H412 single G37 C42 N7 single G37 C42 O5 double G37 N1 HN1 single G37 N2 HN2 single G37 N3 HN3 single G37 N4 HN4 single G37 N5 HN5 single G37 N7 HN7 single G37 O4 HO4 single # data_comp_G39 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G39 C1 C . 0.000 G39 O1A O . 0.000 G39 O1B O . 0.000 G39 C2 C . 0.000 G39 C3 C . 0.000 G39 C4 C . 0.000 G39 C5 C . 0.000 G39 N5 N . 0.000 G39 C10 C . 0.000 G39 O10 O . 0.000 G39 C11 C . 0.000 G39 C6 C . 0.000 G39 C7 C . 0.000 G39 O7 O . 0.000 G39 C8 C . 0.000 G39 C9 C . 0.000 G39 C81 C . 0.000 G39 C82 C . 0.000 G39 C91 C . 0.000 G39 N4 N . 0.000 G39 HO1 H . 0.000 G39 H31 H . 0.000 G39 H32 H . 0.000 G39 H4 H . 0.000 G39 H5 H . 0.000 G39 HN5 H . 0.000 G39 H111 H . 0.000 G39 H112 H . 0.000 G39 H113 H . 0.000 G39 H6 H . 0.000 G39 H7 H . 0.000 G39 H8 H . 0.000 G39 H91 H . 0.000 G39 H92 H . 0.000 G39 H811 H . 0.000 G39 H812 H . 0.000 G39 H821 H . 0.000 G39 H822 H . 0.000 G39 H823 H . 0.000 G39 H911 H . 0.000 G39 H912 H . 0.000 G39 H913 H . 0.000 G39 HN41 H . 0.000 G39 HN42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G39 C1 O1A double G39 C1 O1B single G39 C1 C2 single G39 O1B HO1 single G39 C2 C3 single G39 C2 C7 double G39 C3 C4 single G39 C3 H31 single G39 C3 H32 single G39 C4 C5 single G39 C4 N4 single G39 C4 H4 single G39 C5 N5 single G39 C5 C6 single G39 C5 H5 single G39 N5 C10 single G39 N5 HN5 single G39 C10 O10 double G39 C10 C11 single G39 C11 H111 single G39 C11 H112 single G39 C11 H113 single G39 C6 C7 single G39 C6 O7 single G39 C6 H6 single G39 C7 H7 single G39 O7 C8 single G39 C8 C9 single G39 C8 C81 single G39 C8 H8 single G39 C9 C91 single G39 C9 H91 single G39 C9 H92 single G39 C81 C82 single G39 C81 H811 single G39 C81 H812 single G39 C82 H821 single G39 C82 H822 single G39 C82 H823 single G39 C91 H911 single G39 C91 H912 single G39 C91 H913 single G39 N4 HN41 single G39 N4 HN42 single # data_comp_G4D # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G4D C1 C . 0.000 G4D C2 C . 0.000 G4D C3 C . 0.000 G4D C4 C . 0.000 G4D C5 C . 0.000 G4D C6 C . 0.000 G4D O1 O . 0.000 G4D O2 O . 0.000 G4D O3 O . 0.000 G4D O5 O . 0.000 G4D O6 O . 0.000 G4D H1 H . 0.000 G4D H2 H . 0.000 G4D H3 H . 0.000 G4D H41 H . 0.000 G4D H42 H . 0.000 G4D H5 H . 0.000 G4D H61 H . 0.000 G4D H62 H . 0.000 G4D HO1 H . 0.000 G4D HO2 H . 0.000 G4D HO3 H . 0.000 G4D HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G4D C1 C2 single G4D C1 O1 single G4D C1 O5 single G4D C1 H1 single G4D C2 C3 single G4D C2 O2 single G4D C2 H2 single G4D C3 C4 single G4D C3 O3 single G4D C3 H3 single G4D C4 C5 single G4D C4 H41 single G4D C4 H42 single G4D C5 C6 single G4D C5 O5 single G4D C5 H5 single G4D C6 O6 single G4D C6 H61 single G4D C6 H62 single G4D O1 HO1 single G4D O2 HO2 single G4D O3 HO3 single G4D O6 HO6 single # data_comp_G4S # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G4S C1 C . 0.000 G4S C2 C . 0.000 G4S C3 C . 0.000 G4S C4 C . 0.000 G4S C5 C . 0.000 G4S C6 C . 0.000 G4S O1 O . 0.000 G4S O2 O . 0.000 G4S O3 O . 0.000 G4S O4 O . 0.000 G4S O5 O . 0.000 G4S O6 O . 0.000 G4S S S . 0.000 G4S O7 O . 0.000 G4S O8 O . 0.000 G4S O9 O . 0.000 G4S H1 H . 0.000 G4S H2 H . 0.000 G4S H3 H . 0.000 G4S H4 H . 0.000 G4S H5 H . 0.000 G4S H61 H . 0.000 G4S H62 H . 0.000 G4S HO1 H . 0.000 G4S HO2 H . 0.000 G4S HO3 H . 0.000 G4S HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G4S C1 C2 single G4S C1 O1 single G4S C1 O5 single G4S C1 H1 single G4S C2 C3 single G4S C2 O2 single G4S C2 H2 single G4S C3 C4 single G4S C3 O3 single G4S C3 H3 single G4S C4 C5 single G4S C4 O4 single G4S C4 H4 single G4S C5 C6 single G4S C5 O5 single G4S C5 H5 single G4S C6 O6 single G4S C6 H61 single G4S C6 H62 single G4S O1 HO1 single G4S O2 HO2 single G4S O3 HO3 single G4S O4 S single G4S O6 HO6 single G4S S O7 double G4S S O8 double G4S S O9 single # data_comp_G6P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G6P C1 C . 0.000 G6P C2 C . 0.000 G6P C3 C . 0.000 G6P C4 C . 0.000 G6P C5 C . 0.000 G6P C6 C . 0.000 G6P O1 O . 0.000 G6P O2 O . 0.000 G6P O3 O . 0.000 G6P O4 O . 0.000 G6P O5 O . 0.000 G6P O6 O . 0.000 G6P P P . 0.000 G6P O1P O . 0.000 G6P O2P O . 0.000 G6P O3P O . 0.000 G6P H1 H . 0.000 G6P H2 H . 0.000 G6P H3 H . 0.000 G6P H4 H . 0.000 G6P H5 H . 0.000 G6P H61 H . 0.000 G6P H62 H . 0.000 G6P HO1 H . 0.000 G6P HO2 H . 0.000 G6P HO3 H . 0.000 G6P HO4 H . 0.000 G6P HOP2 H . 0.000 G6P HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G6P C1 C2 single G6P C1 O1 single G6P C1 O5 single G6P C1 H1 single G6P C2 C3 single G6P C2 O2 single G6P C2 H2 single G6P C3 C4 single G6P C3 O3 single G6P C3 H3 single G6P C4 C5 single G6P C4 O4 single G6P C4 H4 single G6P C5 C6 single G6P C5 O5 single G6P C5 H5 single G6P C6 O6 single G6P C6 H61 single G6P C6 H62 single G6P O1 HO1 single G6P O2 HO2 single G6P O3 HO3 single G6P O4 HO4 single G6P O6 P single G6P P O1P double G6P P O2P single G6P P O3P single G6P O2P HOP2 single G6P O3P HOP3 single # data_comp_G7M # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G7M O3P O . 0.000 G7M P P . 0.000 G7M O1P O . 0.000 G7M O2P O . 0.000 G7M O5* O . 0.000 G7M C5* C . 0.000 G7M C4* C . 0.000 G7M O4* O . 0.000 G7M C3* C . 0.000 G7M O3* O . 0.000 G7M C2* C . 0.000 G7M O2* O . 0.000 G7M C1* C . 0.000 G7M N9 N . 0.000 G7M C8 C . 0.000 G7M N7 N . 1.000 G7M CN7 C . 0.000 G7M C5 C . 0.000 G7M C6 C . 0.000 G7M O6 O . 0.000 G7M N1 N . 0.000 G7M C2 C . 0.000 G7M N2 N . 0.000 G7M N3 N . 0.000 G7M C4 C . 0.000 G7M HOP3 H . 0.000 G7M HOP2 H . 0.000 G7M H5*1 H . 0.000 G7M H5*2 H . 0.000 G7M H4* H . 0.000 G7M H3* H . 0.000 G7M H2* H . 0.000 G7M HO*2 H . 0.000 G7M H1* H . 0.000 G7M H8 H . 0.000 G7M HN71 H . 0.000 G7M HN72 H . 0.000 G7M HN73 H . 0.000 G7M H1 H . 0.000 G7M H21 H . 0.000 G7M H22 H . 0.000 G7M H3T H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type G7M O3P P single G7M O3P HOP3 single G7M P O1P double G7M P O2P single G7M P O5* single G7M O2P HOP2 single G7M O5* C5* single G7M C5* C4* single G7M C5* H5*1 single G7M C5* H5*2 single G7M C4* O4* single G7M C4* C3* single G7M C4* H4* single G7M O4* C1* single G7M C3* O3* single G7M C3* C2* single G7M C3* H3* single G7M O3* H3T single G7M C2* O2* single G7M C2* C1* single G7M C2* H2* single G7M O2* HO*2 single G7M C1* N9 single G7M C1* H1* single G7M N9 C8 single G7M N9 C4 single G7M C8 N7 double G7M C8 H8 single G7M N7 C5 single G7M N7 CN7 single G7M CN7 HN71 single G7M CN7 HN72 single G7M CN7 HN73 single G7M C5 C6 single G7M C5 C4 double G7M C6 O6 double G7M C6 N1 single G7M N1 C2 single G7M N1 H1 single G7M C2 N2 single G7M C2 N3 double G7M N2 H21 single G7M N2 H22 single G7M N3 C4 single # data_comp_GA2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GA2 N1 N . 0.000 GA2 C2 C . 0.000 GA2 C4 C . 0.000 GA2 C8 C . 0.000 GA2 C4* C . 0.000 GA2 O4* O . 0.000 GA2 C3* C . 0.000 GA2 O3* O . 0.000 GA2 C2* C . 0.000 GA2 O1* O . 0.000 GA2 C1* C . 0.000 GA2 N9 N . 0.000 GA2 N3 N . 0.000 GA2 N2 N . 0.000 GA2 C6 C . 0.000 GA2 O6 O . 0.000 GA2 C5 C . 0.000 GA2 N7 N . 0.000 GA2 HN1 H . 0.000 GA2 H8 H . 0.000 GA2 H4*1 H . 0.000 GA2 H4*2 H . 0.000 GA2 HO4* H . 0.000 GA2 H3*1 H . 0.000 GA2 H3*2 H . 0.000 GA2 HO3* H . 0.000 GA2 H2* H . 0.000 GA2 H1*1 H . 0.000 GA2 H1*2 H . 0.000 GA2 HN21 H . 0.000 GA2 HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GA2 N1 C2 single GA2 N1 C6 single GA2 N1 HN1 single GA2 C2 N3 double GA2 C2 N2 single GA2 C4 N9 single GA2 C4 N3 single GA2 C4 C5 double GA2 C8 N9 single GA2 C8 N7 double GA2 C8 H8 single GA2 C4* O4* single GA2 C4* C2* single GA2 C4* H4*1 single GA2 C4* H4*2 single GA2 O4* HO4* single GA2 C3* O3* single GA2 C3* C2* single GA2 C3* H3*1 single GA2 C3* H3*2 single GA2 O3* HO3* single GA2 C2* O1* single GA2 C2* H2* single GA2 O1* C1* single GA2 C1* N9 single GA2 C1* H1*1 single GA2 C1* H1*2 single GA2 N2 HN21 single GA2 N2 HN22 single GA2 C6 O6 double GA2 C6 C5 single GA2 C5 N7 single # data_comp_GAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GAA C1 C . 0.000 GAA C2 C . 0.000 GAA C3 C . 0.000 GAA C4 C . 0.000 GAA C5 C . 0.000 GAA C6 C . 0.000 GAA C7 C . 0.000 GAA C8 C . 0.000 GAA C9 C . 0.000 GAA C10 C . 0.000 GAA C11 C . 0.000 GAA C12 C . 0.000 GAA N1 N . 0.000 GAA O1 O . 0.000 GAA O2 O . 0.000 GAA O3 O . 0.000 GAA O4 O . 0.000 GAA O5 O . 0.000 GAA O6 O . 0.000 GAA O7 O . 0.000 GAA O8 O . 0.000 GAA H1 H . 0.000 GAA H2 H . 0.000 GAA H3 H . 0.000 GAA H4 H . 0.000 GAA H5 H . 0.000 GAA H61 H . 0.000 GAA H62 H . 0.000 GAA H8 H . 0.000 GAA H10 H . 0.000 GAA H11 H . 0.000 GAA H12 H . 0.000 GAA HO2 H . 0.000 GAA HO3 H . 0.000 GAA HO4 H . 0.000 GAA HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GAA C1 C2 single GAA C1 O1 single GAA C1 O5 single GAA C1 H1 single GAA C2 C3 single GAA C2 O2 single GAA C2 H2 single GAA C3 C4 single GAA C3 O3 single GAA C3 H3 single GAA C4 C5 single GAA C4 O4 single GAA C4 H4 single GAA C5 C6 single GAA C5 O5 single GAA C5 H5 single GAA C6 O6 single GAA C6 H61 single GAA C6 H62 single GAA C7 O1 single GAA C7 C8 double GAA C7 C12 single GAA C8 C9 single GAA C8 H8 single GAA C9 C10 double GAA C9 N1 single GAA C10 C11 single GAA C10 H10 single GAA C11 C12 double GAA C11 H11 single GAA C12 H12 single GAA N1 O7 double GAA N1 O8 double GAA O2 HO2 single GAA O3 HO3 single GAA O4 HO4 single GAA O6 HO6 single # data_comp_GAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GAB 'C1'' C . 0.000 GAB 'O1'' O . 0.000 GAB 'O2'' O . 0.000 GAB C1 C . 0.000 GAB C2 C . 0.000 GAB C3 C . 0.000 GAB C4 C . 0.000 GAB C5 C . 0.000 GAB C6 C . 0.000 GAB N3 N . 0.000 GAB 'HO2'' H . 0.000 GAB H2 H . 0.000 GAB H4 H . 0.000 GAB H5 H . 0.000 GAB H6 H . 0.000 GAB HN31 H . 0.000 GAB HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GAB 'C1'' C1 single GAB 'C1'' 'O1'' double GAB 'C1'' 'O2'' single GAB 'O2'' 'HO2'' single GAB C1 C6 double GAB C1 C2 single GAB C2 C3 double GAB C2 H2 single GAB C3 C4 single GAB C3 N3 single GAB C4 C5 double GAB C4 H4 single GAB C5 C6 single GAB C5 H5 single GAB C6 H6 single GAB N3 HN31 single GAB N3 HN32 single # data_comp_GAI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GAI C C . 0.000 GAI N1 N . 0.000 GAI N2 N . 0.000 GAI N3 N . 0.000 GAI HN1 H . 0.000 GAI HN21 H . 0.000 GAI HN22 H . 0.000 GAI HN31 H . 0.000 GAI HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GAI C N1 double GAI C N2 single GAI C N3 single GAI N1 HN1 single GAI N2 HN21 single GAI N2 HN22 single GAI N3 HN31 single GAI N3 HN32 single # data_comp_GAM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GAM CB2 C . 0.000 GAM CB1 C . 0.000 GAM CG C . 0.000 GAM CD C . 0.000 GAM OE1 O . 0.000 GAM OE2 O . 0.000 GAM C C . 0.000 GAM O O . 0.000 GAM OXT O . 0.000 GAM CA C . 0.000 GAM N N . 0.000 GAM H21 H . 0.000 GAM H22 H . 0.000 GAM H23 H . 0.000 GAM H11 H . 0.000 GAM H12 H . 0.000 GAM HG1 H . 0.000 GAM HG2 H . 0.000 GAM HO1 H . 0.000 GAM HOX H . 0.000 GAM HN1 H . 0.000 GAM HN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GAM CB2 CA single GAM CB2 H21 single GAM CB2 H22 single GAM CB2 H23 single GAM CB1 CG single GAM CB1 CA single GAM CB1 H11 single GAM CB1 H12 single GAM CG CD single GAM CG HG1 single GAM CG HG2 single GAM CD OE1 single GAM CD OE2 double GAM OE1 HO1 single GAM C O double GAM C OXT single GAM C CA single GAM OXT HOX single GAM CA N single GAM N HN1 single GAM N HN2 single # data_comp_GAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GAN N1 N . 0.000 GAN C2 C . 0.000 GAN C3 C . 0.000 GAN C4 C . 0.000 GAN O5 O . 0.000 GAN N6 N . 0.000 GAN C7 C . 0.000 GAN C8 C . 0.000 GAN C9 C . 0.000 GAN C10 C . 0.000 GAN C11 C . 0.000 GAN C12 C . 0.000 GAN C13 C . 0.000 GAN C14 C . 0.000 GAN C15 C . 0.000 GAN C16 C . 0.000 GAN C17 C . 0.000 GAN C18 C . 0.000 GAN C19 C . 0.000 GAN C20 C . 0.000 GAN C21 C . 0.000 GAN N22 N . 0.000 GAN C23 C . 0.000 GAN C24 C . 0.000 GAN C25 C . 0.000 GAN O26 O . 0.000 GAN N27 N . 0.000 GAN C28 C . 0.000 GAN C29 C . 0.000 GAN C30 C . 0.000 GAN C31 C . 0.000 GAN C32 C . 0.000 GAN O33 O . 0.000 GAN N34 N . 0.000 GAN C35 C . 0.000 GAN C37 C . 0.000 GAN C38 C . 0.000 GAN C39 C . 0.000 GAN C40 C . 0.000 GAN O36 O . 0.000 GAN O41 O . 0.000 GAN C42 C . 0.000 GAN HN11 H . 0.000 GAN HN12 H . 0.000 GAN H2 H . 0.000 GAN H31 H . 0.000 GAN H32 H . 0.000 GAN H33 H . 0.000 GAN HN6 H . 0.000 GAN H7 H . 0.000 GAN H81 H . 0.000 GAN H82 H . 0.000 GAN H83 H . 0.000 GAN H10 H . 0.000 GAN H11 H . 0.000 GAN H121 H . 0.000 GAN H122 H . 0.000 GAN H14 H . 0.000 GAN H15 H . 0.000 GAN H16 H . 0.000 GAN H17 H . 0.000 GAN H18 H . 0.000 GAN H191 H . 0.000 GAN H192 H . 0.000 GAN H201 H . 0.000 GAN H202 H . 0.000 GAN H211 H . 0.000 GAN H212 H . 0.000 GAN H23 H . 0.000 GAN H241 H . 0.000 GAN H242 H . 0.000 GAN H243 H . 0.000 GAN HN7 H . 0.000 GAN H28 H . 0.000 GAN H29 H . 0.000 GAN H301 H . 0.000 GAN H302 H . 0.000 GAN H303 H . 0.000 GAN H311 H . 0.000 GAN H312 H . 0.000 GAN H313 H . 0.000 GAN HN4 H . 0.000 GAN H35 H . 0.000 GAN H37 H . 0.000 GAN H381 H . 0.000 GAN H382 H . 0.000 GAN H383 H . 0.000 GAN H391 H . 0.000 GAN H392 H . 0.000 GAN H393 H . 0.000 GAN H421 H . 0.000 GAN H422 H . 0.000 GAN H423 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GAN N1 C2 single GAN N1 HN11 single GAN N1 HN12 single GAN C2 C3 single GAN C2 C4 single GAN C2 H2 single GAN C3 H31 single GAN C3 H32 single GAN C3 H33 single GAN C4 O5 double GAN C4 N6 single GAN N6 C7 single GAN N6 HN6 single GAN C7 C8 single GAN C7 C9 single GAN C7 H7 single GAN C8 H81 single GAN C8 H82 single GAN C8 H83 single GAN C9 C10 double GAN C9 C20 single GAN C10 C11 single GAN C10 H10 single GAN C11 C12 single GAN C11 C19 single GAN C11 H11 single GAN C12 C13 single GAN C12 H121 single GAN C12 H122 single GAN C13 C14 double GAN C13 C18 single GAN C14 C15 single GAN C14 H14 single GAN C15 C16 double GAN C15 H15 single GAN C16 C17 single GAN C16 H16 single GAN C17 C18 double GAN C17 H17 single GAN C18 H18 single GAN C19 N22 single GAN C19 H191 single GAN C19 H192 single GAN C20 C21 single GAN C20 H201 single GAN C20 H202 single GAN C21 N22 single GAN C21 H211 single GAN C21 H212 single GAN N22 C23 single GAN C23 C24 single GAN C23 C25 single GAN C23 H23 single GAN C24 H241 single GAN C24 H242 single GAN C24 H243 single GAN C25 O26 double GAN C25 N27 single GAN N27 C28 single GAN N27 HN7 single GAN C28 C29 single GAN C28 C32 single GAN C28 H28 single GAN C29 C30 single GAN C29 C31 single GAN C29 H29 single GAN C30 H301 single GAN C30 H302 single GAN C30 H303 single GAN C31 H311 single GAN C31 H312 single GAN C31 H313 single GAN C32 O33 double GAN C32 N34 single GAN N34 C35 single GAN N34 HN4 single GAN C35 C37 single GAN C35 C40 single GAN C35 H35 single GAN C37 C38 single GAN C37 C39 single GAN C37 H37 single GAN C38 H381 single GAN C38 H382 single GAN C38 H383 single GAN C39 H391 single GAN C39 H392 single GAN C39 H393 single GAN C40 O36 double GAN C40 O41 single GAN O41 C42 single GAN C42 H421 single GAN C42 H422 single GAN C42 H423 single # data_comp_GAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GAP N N . 1.000 GAP CA C . 0.000 GAP C C . 0.000 GAP O O . 0.000 GAP PA P . 0.000 GAP O1A O . 0.000 GAP O2A O . -1.000 GAP O3A O . 0.000 GAP C5* C . 0.000 GAP O5* O . 0.000 GAP C4* C . 0.000 GAP O4* O . 0.000 GAP C3* C . 0.000 GAP O3* O . 0.000 GAP C2* C . 0.000 GAP O2* O . 0.000 GAP C1* C . 0.000 GAP N9 N . 0.000 GAP C8 C . 0.000 GAP N7 N . 0.000 GAP C5 C . 0.000 GAP C6 C . 0.000 GAP N6 N . 0.000 GAP N1 N . 0.000 GAP C2 C . 0.000 GAP N3 N . 0.000 GAP C4 C . 0.000 GAP H1 H . 0.000 GAP H2 H . 0.000 GAP H3 H . 0.000 GAP HA1 H . 0.000 GAP HA2 H . 0.000 GAP H5*1 H . 0.000 GAP H5*2 H . 0.000 GAP H4* H . 0.000 GAP H3* H . 0.000 GAP HO*3 H . 0.000 GAP H2* H . 0.000 GAP HO*2 H . 0.000 GAP H1* H . 0.000 GAP H8 H . 0.000 GAP H61 H . 0.000 GAP H62 H . 0.000 GAP H_2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GAP N CA single GAP N H1 single GAP N H2 single GAP N H3 single GAP CA C single GAP CA HA1 single GAP CA HA2 single GAP C O double GAP C O3A single GAP PA O5* single GAP PA O1A double GAP PA O2A single GAP PA O3A single GAP C5* O5* single GAP C5* C4* single GAP C5* H5*1 single GAP C5* H5*2 single GAP C4* O4* single GAP C4* C3* single GAP C4* H4* single GAP O4* C1* single GAP C3* C2* single GAP C3* O3* single GAP C3* H3* single GAP O3* HO*3 single GAP C2* C1* single GAP C2* O2* single GAP C2* H2* single GAP O2* HO*2 single GAP C1* N9 single GAP C1* H1* single GAP N9 C4 single GAP N9 C8 single GAP C8 H8 single GAP C8 N7 double GAP N7 C5 single GAP C5 C4 double GAP C5 C6 single GAP C6 N1 double GAP C6 N6 single GAP N6 H61 single GAP N6 H62 single GAP N1 C2 single GAP C2 N3 double GAP C2 H_2 single GAP N3 C4 single # data_comp_GAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GAR C1 C . 0.000 GAR O6 O . 0.000 GAR C2 C . 0.000 GAR O8 O . 0.000 GAR C3 C . 0.000 GAR O4 O . 0.000 GAR C5 C . 0.000 GAR C10 C . 0.000 GAR O12 O . 0.000 GAR N19 N . 0.000 GAR C21 C . 0.000 GAR O22 O . 0.000 GAR C23 C . 0.000 GAR N24 N . 0.000 GAR P15 P . 0.000 GAR O16 O . 0.000 GAR O17 O . -1.000 GAR O18 O . -1.000 GAR H1 H . 0.000 GAR HO6 H . 0.000 GAR H2 H . 0.000 GAR HO8 H . 0.000 GAR H3 H . 0.000 GAR H5 H . 0.000 GAR H101 H . 0.000 GAR H102 H . 0.000 GAR H19 H . 0.000 GAR H231 H . 0.000 GAR H232 H . 0.000 GAR H241 H . 0.000 GAR H242 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GAR C1 C2 single GAR C1 C5 single GAR C1 O6 single GAR C1 H1 single GAR O6 HO6 single GAR C2 C3 single GAR C2 O8 single GAR C2 H2 single GAR O8 HO8 single GAR C3 O4 single GAR C3 N19 single GAR C3 H3 single GAR O4 C5 single GAR C5 C10 single GAR C5 H5 single GAR C10 O12 single GAR C10 H101 single GAR C10 H102 single GAR O12 P15 single GAR N19 C21 single GAR N19 H19 single GAR C21 C23 single GAR C21 O22 double GAR C23 N24 single GAR C23 H231 single GAR C23 H232 single GAR N24 H241 single GAR N24 H242 single GAR P15 O16 double GAR P15 O17 single GAR P15 O18 single # data_comp_GAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GAS C1 C . 0.000 GAS C2 C . 0.000 GAS C3 C . 0.000 GAS C4 C . 0.000 GAS C5 C . 0.000 GAS C6 C . 0.000 GAS C7 C . 0.000 GAS N7 N . 0.000 GAS C1A C . 0.000 GAS C2A C . 0.000 GAS C3A C . 0.000 GAS C4A C . 0.000 GAS C5A C . 0.000 GAS C6A C . 0.000 GAS C8 C . 0.000 GAS N8 N . 0.000 GAS C9 C . 0.000 GAS C10 C . 0.000 GAS O1 O . 0.000 GAS O2 O . 0.000 GAS N11 N . 0.000 GAS C1B C . 0.000 GAS C2B C . 0.000 GAS C3B C . 0.000 GAS C4B C . 0.000 GAS C7B C . 0.000 GAS N7B N . 0.000 GAS C5B C . 0.000 GAS C6B C . 0.000 GAS H1 H . 0.000 GAS H2 H . 0.000 GAS H3 H . 0.000 GAS H4 H . 0.000 GAS H5 H . 0.000 GAS H7 H . 0.000 GAS H2A H . 0.000 GAS H3A H . 0.000 GAS H4A H . 0.000 GAS H5A H . 0.000 GAS H6A H . 0.000 GAS HN7 H . 0.000 GAS H91 H . 0.000 GAS H92 H . 0.000 GAS HO2 H . 0.000 GAS HN1 H . 0.000 GAS H2B H . 0.000 GAS H3B H . 0.000 GAS H5B H . 0.000 GAS H6B H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GAS C1 C6 double GAS C1 C2 single GAS C1 H1 single GAS C2 C3 double GAS C2 H2 single GAS C3 C4 single GAS C3 H3 single GAS C4 C5 double GAS C4 H4 single GAS C5 C6 single GAS C5 H5 single GAS C6 C7 single GAS C7 N7 single GAS C7 C1A single GAS C7 H7 single GAS N7 C8 single GAS N7 HN7 single GAS C1A C2A double GAS C1A C6A single GAS C2A C3A single GAS C2A H2A single GAS C3A C4A double GAS C3A H3A single GAS C4A C5A single GAS C4A H4A single GAS C5A C6A double GAS C5A H5A single GAS C6A H6A single GAS C8 N8 double GAS C8 N11 single GAS N8 C9 single GAS C9 C10 single GAS C9 H91 single GAS C9 H92 single GAS C10 O1 double GAS C10 O2 single GAS O2 HO2 single GAS N11 C1B single GAS N11 HN1 single GAS C1B C6B double GAS C1B C2B single GAS C2B C3B double GAS C2B H2B single GAS C3B C4B single GAS C3B H3B single GAS C4B C5B double GAS C4B C7B single GAS C7B N7B triple GAS C5B C6B single GAS C5B H5B single GAS C6B H6B single # data_comp_GB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GB P1 P . 0.000 GB O1 O . 0.000 GB O2 O . 0.000 GB C1 C . 0.000 GB HO1 H . 0.000 GB H1 H . 0.000 GB H2 H . 0.000 GB H3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GB P1 O1 single GB P1 O2 double GB P1 C1 single GB O1 HO1 single GB C1 H1 single GB C1 H2 single GB C1 H3 single # data_comp_GBC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GBC C1 C . 0.000 GBC C2 C . 0.000 GBC C3 C . 0.000 GBC C4 C . 0.000 GBC C5 C . 0.000 GBC C6 C . 0.000 GBC C7 C . 0.000 GBC N3 N . 0.000 GBC O1 O . 0.000 GBC O2 O . 0.000 GBC H2 H . 0.000 GBC H3 H . 0.000 GBC H41 H . 0.000 GBC H42 H . 0.000 GBC H51 H . 0.000 GBC H52 H . 0.000 GBC H61 H . 0.000 GBC H62 H . 0.000 GBC HN31 H . 0.000 GBC HN32 H . 0.000 GBC HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GBC C1 C2 double GBC C1 C6 single GBC C1 C7 single GBC C2 C3 single GBC C2 H2 single GBC C3 C4 single GBC C3 N3 single GBC C3 H3 single GBC C4 C5 single GBC C4 H41 single GBC C4 H42 single GBC C5 C6 single GBC C5 H51 single GBC C5 H52 single GBC C6 H61 single GBC C6 H62 single GBC C7 O1 double GBC C7 O2 single GBC N3 HN31 single GBC N3 HN32 single GBC O2 HO2 single # data_comp_GBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GBI N1 N . 0.000 GBI CA1 C . 0.000 GBI C1 C . 0.000 GBI O11 O . 0.000 GBI O12 O . 0.000 GBI CB1 C . 0.000 GBI CG1 C . 0.000 GBI CD1 C . 0.000 GBI OE1 O . 0.000 GBI N2 N . 0.000 GBI CA2 C . 0.000 GBI C2 C . 0.000 GBI O2 O . 0.000 GBI CB2 C . 0.000 GBI SG2 S . 0.000 GBI N3 N . 0.000 GBI CA3 C . 0.000 GBI C3 C . 0.000 GBI O31 O . 0.000 GBI O32 O . 0.000 GBI 'C'' C . 0.000 GBI 'C1'' C . 0.000 GBI 'C2'' C . 0.000 GBI 'C3'' C . 0.000 GBI 'I3'' I . 0.000 GBI 'C4'' C . 0.000 GBI 'C5'' C . 0.000 GBI 'C6'' C . 0.000 GBI HN11 H . 0.000 GBI HN12 H . 0.000 GBI HA1 H . 0.000 GBI HO1 H . 0.000 GBI HB11 H . 0.000 GBI HB12 H . 0.000 GBI HG11 H . 0.000 GBI HG12 H . 0.000 GBI HN2 H . 0.000 GBI HA2 H . 0.000 GBI HB21 H . 0.000 GBI HB22 H . 0.000 GBI HN3 H . 0.000 GBI HA31 H . 0.000 GBI HA32 H . 0.000 GBI HO3 H . 0.000 GBI 'H'1' H . 0.000 GBI 'H'2' H . 0.000 GBI 'H2'' H . 0.000 GBI 'H4'' H . 0.000 GBI 'H5'' H . 0.000 GBI 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GBI N1 CA1 single GBI N1 HN11 single GBI N1 HN12 single GBI CA1 C1 single GBI CA1 CB1 single GBI CA1 HA1 single GBI C1 O11 double GBI C1 O12 single GBI O12 HO1 single GBI CB1 CG1 single GBI CB1 HB11 single GBI CB1 HB12 single GBI CG1 CD1 single GBI CG1 HG11 single GBI CG1 HG12 single GBI CD1 OE1 double GBI CD1 N2 single GBI N2 CA2 single GBI N2 HN2 single GBI CA2 C2 single GBI CA2 CB2 single GBI CA2 HA2 single GBI C2 O2 double GBI C2 N3 single GBI CB2 SG2 single GBI CB2 HB21 single GBI CB2 HB22 single GBI SG2 'C'' single GBI N3 CA3 single GBI N3 HN3 single GBI CA3 C3 single GBI CA3 HA31 single GBI CA3 HA32 single GBI C3 O31 double GBI C3 O32 single GBI O32 HO3 single GBI 'C'' 'C1'' single GBI 'C'' 'H'1' single GBI 'C'' 'H'2' single GBI 'C1'' 'C2'' double GBI 'C1'' 'C6'' single GBI 'C2'' 'C3'' single GBI 'C2'' 'H2'' single GBI 'C3'' 'C4'' double GBI 'C3'' 'I3'' single GBI 'C4'' 'C5'' single GBI 'C4'' 'H4'' single GBI 'C5'' 'C6'' double GBI 'C5'' 'H5'' single GBI 'C6'' 'H6'' single # data_comp_GBP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GBP C C . 0.000 GBP OT1 O . 0.000 GBP OT2 O . 0.000 GBP N N . 0.000 GBP CA C . 0.000 GBP CB C . 0.000 GBP CB2 C . 0.000 GBP SG2 S . 0.000 GBP CG C . 0.000 GBP CD C . 0.000 GBP OE O . 0.000 GBP N2 N . 0.000 GBP CA2 C . 0.000 GBP C2 C . 0.000 GBP O2 O . 0.000 GBP N3 N . 0.000 GBP CA3 C . 0.000 GBP C3 C . 0.000 GBP O31 O . 0.000 GBP O32 O . 0.000 GBP NE2 N . 0.000 GBP OF2 O . 0.000 GBP CD2 C . 0.000 GBP OZ1 O . 0.000 GBP CG2 C . 0.000 GBP CL1 C . 0.000 GBP CL2 C . 0.000 GBP CM1 C . 0.000 GBP CM2 C . 0.000 GBP CZ C . 0.000 GBP BR BR . 0.000 GBP HM1 H . 0.000 GBP HM2 H . 0.000 GBP HL1 H . 0.000 GBP HL2 H . 0.000 GBP HOF2 H . 0.000 GBP HOZ1 H . 0.000 GBP HB21 H . 0.000 GBP HB22 H . 0.000 GBP HN21 H . 0.000 GBP HG1 H . 0.000 GBP HG2 H . 0.000 GBP HB1 H . 0.000 GBP HB2 H . 0.000 GBP HA1 H . 0.000 GBP NH11 H . 0.000 GBP NH12 H . 0.000 GBP HOT1 H . 0.000 GBP HO31 H . 0.000 GBP HA31 H . 0.000 GBP HA32 H . 0.000 GBP HN3 H . 0.000 GBP HD2 H . 0.000 GBP HA2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GBP C OT1 single GBP C OT2 double GBP C CA single GBP OT1 HOT1 single GBP N CA single GBP N NH11 single GBP N NH12 single GBP CA CB single GBP CA HA1 single GBP CB CG single GBP CB HB1 single GBP CB HB2 single GBP CB2 SG2 single GBP CB2 CA2 single GBP CB2 HB21 single GBP CB2 HB22 single GBP SG2 CD2 single GBP CG CD single GBP CG HG1 single GBP CG HG2 single GBP CD OE double GBP CD N2 single GBP N2 CA2 single GBP N2 HN21 single GBP CA2 C2 single GBP CA2 HA2 single GBP C2 O2 double GBP C2 N3 single GBP N3 CA3 single GBP N3 HN3 single GBP CA3 C3 single GBP CA3 HA31 single GBP CA3 HA32 single GBP C3 O31 double GBP C3 O32 single GBP O32 HO31 single GBP NE2 OF2 single GBP NE2 CD2 single GBP NE2 CG2 single GBP OF2 HOF2 single GBP CD2 OZ1 single GBP CD2 HD2 single GBP OZ1 HOZ1 single GBP CG2 CL1 double GBP CG2 CL2 single GBP CL1 CM1 single GBP CL1 HL1 single GBP CL2 CM2 double GBP CL2 HL2 single GBP CM1 CZ double GBP CM1 HM1 single GBP CM2 CZ single GBP CM2 HM2 single GBP CZ BR single # data_comp_GBS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GBS CD C . 0.000 GBS OD O . 0.000 GBS C1 C . 0.000 GBS C21 C . 0.000 GBS C22 C . 0.000 GBS C31 C . 0.000 GBS C32 C . 0.000 GBS C4 C . 0.000 GBS NE N . 0.000 GBS CZ C . 0.000 GBS NH1 N . 0.000 GBS NH2 N . 0.000 GBS OXT O . 0.000 GBS H21 H . 0.000 GBS H22 H . 0.000 GBS H31 H . 0.000 GBS H32 H . 0.000 GBS HE H . 0.000 GBS HH11 H . 0.000 GBS HH12 H . 0.000 GBS HH2 H . 0.000 GBS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GBS CD OD double GBS CD C1 single GBS CD OXT single GBS C1 C21 double GBS C1 C22 single GBS C21 C31 single GBS C21 H21 single GBS C22 C32 double GBS C22 H22 single GBS C31 C4 double GBS C31 H31 single GBS C32 C4 single GBS C32 H32 single GBS C4 NE single GBS NE CZ single GBS NE HE single GBS CZ NH1 single GBS CZ NH2 double GBS NH1 HH11 single GBS NH1 HH12 single GBS NH2 HH2 single GBS OXT HXT single # data_comp_GBX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GBX O2 O . 0.000 GBX C1 C . 0.000 GBX C2 C . 0.000 GBX C3 C . 0.000 GBX N1 N . 0.000 GBX C7 C . 0.000 GBX N2 N . 0.000 GBX N3 N . 0.000 GBX CA1 C . 0.000 GBX O11 O . 0.000 GBX O12 O . 0.000 GBX CB1 C . 0.000 GBX CG1 C . 0.000 GBX CD1 C . 0.000 GBX OE1 O . 0.000 GBX CA2 C . 0.000 GBX CB2 C . 0.000 GBX SG2 S . 0.000 GBX CA3 C . 0.000 GBX O31 O . 0.000 GBX O32 O . 0.000 GBX O7 O . 0.000 GBX C8 C . 0.000 GBX O8 O . 0.000 GBX C9 C . 0.000 GBX O9 O . 0.000 GBX C10 C . 0.000 GBX 'C1'' C . 0.000 GBX 'C2'' C . 0.000 GBX 'C3'' C . 0.000 GBX 'C4'' C . 0.000 GBX 'C5'' C . 0.000 GBX 'C6'' C . 0.000 GBX 'C7'' C . 0.000 GBX 'C8'' C . 0.000 GBX 'C9'' C . 0.000 GBX C9A C . 0.000 GBX C11 C . 0.000 GBX C12 C . 0.000 GBX C13 C . 0.000 GBX C16 C . 0.000 GBX C17 C . 0.000 GBX C18 C . 0.000 GBX HN11 H . 0.000 GBX HN12 H . 0.000 GBX HN2 H . 0.000 GBX HN3 H . 0.000 GBX HA1 H . 0.000 GBX H12 H . 0.000 GBX HB11 H . 0.000 GBX HB12 H . 0.000 GBX HG11 H . 0.000 GBX HG12 H . 0.000 GBX HA2 H . 0.000 GBX HB21 H . 0.000 GBX HB22 H . 0.000 GBX HA31 H . 0.000 GBX HA32 H . 0.000 GBX H32 H . 0.000 GBX H9 H . 0.000 GBX HO9 H . 0.000 GBX H10 H . 0.000 GBX 'H1'' H . 0.000 GBX 'H4'' H . 0.000 GBX 'H5'' H . 0.000 GBX 'H6'' H . 0.000 GBX 'H7'' H . 0.000 GBX 'H8'' H . 0.000 GBX 'H9'' H . 0.000 GBX H9A H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GBX O2 C2 double GBX C1 CA1 single GBX C1 O11 double GBX C1 O12 single GBX C2 N3 single GBX C2 CA2 single GBX C3 CA3 single GBX C3 O31 double GBX C3 O32 single GBX N1 CA1 single GBX N1 HN11 single GBX N1 HN12 single GBX C7 O7 double GBX C7 C8 single GBX C7 'C2'' single GBX N2 CD1 single GBX N2 CA2 single GBX N2 HN2 single GBX N3 CA3 single GBX N3 HN3 single GBX CA1 CB1 single GBX CA1 HA1 single GBX O12 H12 single GBX CB1 CG1 single GBX CB1 HB11 single GBX CB1 HB12 single GBX CG1 CD1 single GBX CG1 HG11 single GBX CG1 HG12 single GBX CD1 OE1 double GBX CA2 CB2 single GBX CA2 HA2 single GBX CB2 SG2 single GBX CB2 HB21 single GBX CB2 HB22 single GBX SG2 C10 single GBX CA3 HA31 single GBX CA3 HA32 single GBX O32 H32 single GBX C8 O8 double GBX C8 C9 single GBX C9 O9 single GBX C9 C10 single GBX C9 H9 single GBX O9 HO9 single GBX C10 'C3'' single GBX C10 H10 single GBX 'C1'' 'C2'' single GBX 'C1'' C11 double GBX 'C1'' 'H1'' single GBX 'C2'' 'C3'' double GBX 'C3'' C13 single GBX 'C4'' 'C5'' double GBX 'C4'' C13 single GBX 'C4'' 'H4'' single GBX 'C5'' C16 single GBX 'C5'' 'H5'' single GBX 'C6'' 'C7'' double GBX 'C6'' C16 single GBX 'C6'' 'H6'' single GBX 'C7'' 'C8'' single GBX 'C7'' 'H7'' single GBX 'C8'' C18 double GBX 'C8'' 'H8'' single GBX 'C9'' C9A double GBX 'C9'' C18 single GBX 'C9'' 'H9'' single GBX C9A C11 single GBX C9A H9A single GBX C11 C12 single GBX C12 C13 double GBX C12 C17 single GBX C16 C17 double GBX C17 C18 single # data_comp_GC4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GC4 C1 C . 0.000 GC4 C2 C . 0.000 GC4 C3 C . 0.000 GC4 C4 C . 0.000 GC4 C5 C . 0.000 GC4 O5 O . 0.000 GC4 C6 C . 0.000 GC4 O6A O . 0.000 GC4 O6B O . 0.000 GC4 O2 O . 0.000 GC4 O3 O . 0.000 GC4 O1 O . 0.000 GC4 HO1 H . 0.000 GC4 H1 H . 0.000 GC4 HO2 H . 0.000 GC4 H2 H . 0.000 GC4 H3 H . 0.000 GC4 HO3 H . 0.000 GC4 H41 H . 0.000 GC4 H42 H . 0.000 GC4 H5 H . 0.000 GC4 HOB H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GC4 C1 C2 single GC4 C1 O5 single GC4 C1 O1 single GC4 C1 H1 single GC4 C2 C3 single GC4 C2 O2 single GC4 C2 H2 single GC4 C3 C4 single GC4 C3 O3 single GC4 C3 H3 single GC4 C4 C5 single GC4 C4 H41 single GC4 C4 H42 single GC4 C5 O5 single GC4 C5 C6 single GC4 C5 H5 single GC4 C6 O6A double GC4 C6 O6B single GC4 O6B HOB single GC4 O2 HO2 single GC4 O3 HO3 single GC4 O1 HO1 single # data_comp_GCG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GCG C1 C . 0.000 GCG CA1 C . 0.000 GCG O11 O . 0.000 GCG O21 O . 0.000 GCG CB1 C . 0.000 GCG N1 N . 0.000 GCG CG1 C . 0.000 GCG CD1 C . 0.000 GCG OD1 O . 0.000 GCG N2 N . 0.000 GCG CA2 C . 0.000 GCG C2 C . 0.000 GCG O2 O . 0.000 GCG CB2 C . 0.000 GCG SG2 S . 0.000 GCG N3 N . 0.000 GCG CA3 C . 0.000 GCG C3 C . 0.000 GCG O3 O . 0.000 GCG N1S N . 0.000 GCG C2S C . 0.000 GCG C3S C . 0.000 GCG C4S C . 0.000 GCG C5S C . 0.000 GCG C7S C . 0.000 GCG N6S N . 0.000 GCG C8S C . 0.000 GCG C9S C . 0.000 GCG N10S N . 0.000 GCG C5 C . 0.000 GCG N5 N . 0.000 GCG CA5 C . 0.000 GCG O5 O . 0.000 GCG C6 C . 0.000 GCG N6 N . 0.000 GCG CA6 C . 0.000 GCG O6 O . 0.000 GCG CB6 C . 0.000 GCG SG6 S . 0.000 GCG CD7 C . 0.000 GCG C7 C . 0.000 GCG CA7 C . 0.000 GCG O17 O . 0.000 GCG O27 O . 0.000 GCG CB7 C . 0.000 GCG N7 N . 0.000 GCG CG7 C . 0.000 GCG OD7 O . 0.000 GCG HA1 H . 0.000 GCG HO11 H . 0.000 GCG HN11 H . 0.000 GCG HN12 H . 0.000 GCG HB11 H . 0.000 GCG HB12 H . 0.000 GCG HG11 H . 0.000 GCG HG12 H . 0.000 GCG H2 H . 0.000 GCG HA2 H . 0.000 GCG HB21 H . 0.000 GCG HB22 H . 0.000 GCG HG2 H . 0.000 GCG H3 H . 0.000 GCG HA31 H . 0.000 GCG HA32 H . 0.000 GCG HNS1 H . 0.000 GCG H2S1 H . 0.000 GCG H2S2 H . 0.000 GCG H3S1 H . 0.000 GCG H3S2 H . 0.000 GCG H4S1 H . 0.000 GCG H4S2 H . 0.000 GCG H5S1 H . 0.000 GCG H5S2 H . 0.000 GCG HNS6 H . 0.000 GCG H7S1 H . 0.000 GCG H7S2 H . 0.000 GCG H8S1 H . 0.000 GCG H8S2 H . 0.000 GCG H9S1 H . 0.000 GCG H9S2 H . 0.000 GCG H10S H . 0.000 GCG H5 H . 0.000 GCG HA51 H . 0.000 GCG HA52 H . 0.000 GCG H6 H . 0.000 GCG HA6 H . 0.000 GCG HB61 H . 0.000 GCG HB62 H . 0.000 GCG HG6 H . 0.000 GCG HA7 H . 0.000 GCG HO17 H . 0.000 GCG HB71 H . 0.000 GCG HB72 H . 0.000 GCG HN71 H . 0.000 GCG HN72 H . 0.000 GCG HG71 H . 0.000 GCG HG72 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GCG C1 O11 single GCG C1 O21 double GCG C1 CA1 single GCG CA1 CB1 single GCG CA1 N1 single GCG CA1 HA1 single GCG O11 HO11 single GCG CB1 CG1 single GCG CB1 HB11 single GCG CB1 HB12 single GCG N1 HN11 single GCG N1 HN12 single GCG CG1 CD1 single GCG CG1 HG11 single GCG CG1 HG12 single GCG CD1 OD1 double GCG CD1 N2 single GCG N2 CA2 single GCG N2 H2 single GCG CA2 C2 single GCG CA2 CB2 single GCG CA2 HA2 single GCG C2 O2 double GCG C2 N3 single GCG CB2 SG2 single GCG CB2 HB21 single GCG CB2 HB22 single GCG SG2 HG2 single GCG N3 CA3 single GCG N3 H3 single GCG CA3 C3 single GCG CA3 HA31 single GCG CA3 HA32 single GCG C3 O3 double GCG C3 N1S single GCG N1S C2S single GCG N1S HNS1 single GCG C2S C3S single GCG C2S H2S1 single GCG C2S H2S2 single GCG C3S C4S single GCG C3S H3S1 single GCG C3S H3S2 single GCG C4S C5S single GCG C4S H4S1 single GCG C4S H4S2 single GCG C5S N6S single GCG C5S H5S1 single GCG C5S H5S2 single GCG C7S N6S single GCG C7S C8S single GCG C7S H7S1 single GCG C7S H7S2 single GCG N6S HNS6 single GCG C8S C9S single GCG C8S H8S1 single GCG C8S H8S2 single GCG C9S N10S single GCG C9S H9S1 single GCG C9S H9S2 single GCG N10S C5 single GCG N10S H10S single GCG C5 CA5 single GCG C5 O5 double GCG N5 CA5 single GCG N5 H5 single GCG N5 C6 single GCG CA5 HA51 single GCG CA5 HA52 single GCG C6 CA6 single GCG C6 O6 double GCG N6 CA6 single GCG N6 H6 single GCG N6 CD7 single GCG CA6 CB6 single GCG CA6 HA6 single GCG CB6 SG6 single GCG CB6 HB61 single GCG CB6 HB62 single GCG SG6 HG6 single GCG CD7 CG7 single GCG CD7 OD7 double GCG C7 O17 single GCG C7 O27 double GCG C7 CA7 single GCG CA7 CB7 single GCG CA7 N7 single GCG CA7 HA7 single GCG O17 HO17 single GCG CB7 CG7 single GCG CB7 HB71 single GCG CB7 HB72 single GCG N7 HN71 single GCG N7 HN72 single GCG CG7 HG71 single GCG CG7 HG72 single # data_comp_GCL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GCL C1 C . 0.000 GCL C2 C . 0.000 GCL C3 C . 0.000 GCL C4 C . 0.000 GCL C5 C . 0.000 GCL C6 C . 0.000 GCL C7 C . 0.000 GCL C8 C . 0.000 GCL 'C1'' C . 0.000 GCL 'C2'' C . 0.000 GCL 'C3'' C . 0.000 GCL 'C4'' C . 0.000 GCL 'C5'' C . 0.000 GCL 'C6'' C . 0.000 GCL N2 N . 0.000 GCL O3 O . 0.000 GCL O4 O . 0.000 GCL H11 H . 0.000 GCL H12 H . 0.000 GCL H2 H . 0.000 GCL H3 H . 0.000 GCL H4 H . 0.000 GCL H51 H . 0.000 GCL H52 H . 0.000 GCL H6 H . 0.000 GCL H71 H . 0.000 GCL H72 H . 0.000 GCL H73 H . 0.000 GCL H81 H . 0.000 GCL H82 H . 0.000 GCL H83 H . 0.000 GCL 'H1'' H . 0.000 GCL 'H2'1' H . 0.000 GCL 'H2'2' H . 0.000 GCL 'H3'1' H . 0.000 GCL 'H3'2' H . 0.000 GCL 'H4'1' H . 0.000 GCL 'H4'2' H . 0.000 GCL 'H5'1' H . 0.000 GCL 'H5'2' H . 0.000 GCL 'H6'1' H . 0.000 GCL 'H6'2' H . 0.000 GCL HN21 H . 0.000 GCL HN22 H . 0.000 GCL HO3 H . 0.000 GCL HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GCL C1 C2 single GCL C1 'C1'' single GCL C1 H11 single GCL C1 H12 single GCL C2 C3 single GCL C2 N2 single GCL C2 H2 single GCL C3 C4 single GCL C3 O3 single GCL C3 H3 single GCL C4 C5 single GCL C4 O4 single GCL C4 H4 single GCL C5 C6 single GCL C5 H51 single GCL C5 H52 single GCL C6 C7 single GCL C6 C8 single GCL C6 H6 single GCL C7 H71 single GCL C7 H72 single GCL C7 H73 single GCL C8 H81 single GCL C8 H82 single GCL C8 H83 single GCL 'C1'' 'C2'' single GCL 'C1'' 'C6'' single GCL 'C1'' 'H1'' single GCL 'C2'' 'C3'' single GCL 'C2'' 'H2'1' single GCL 'C2'' 'H2'2' single GCL 'C3'' 'C4'' single GCL 'C3'' 'H3'1' single GCL 'C3'' 'H3'2' single GCL 'C4'' 'C5'' single GCL 'C4'' 'H4'1' single GCL 'C4'' 'H4'2' single GCL 'C5'' 'C6'' single GCL 'C5'' 'H5'1' single GCL 'C5'' 'H5'2' single GCL 'C6'' 'H6'1' single GCL 'C6'' 'H6'2' single GCL N2 HN21 single GCL N2 HN22 single GCL O3 HO3 single GCL O4 HO4 single # data_comp_GCM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GCM N N . 0.000 GCM CA C . 0.000 GCM C C . 0.000 GCM O O . 0.000 GCM CM C . 0.000 GCM HN1 H . 0.000 GCM HN2 H . 0.000 GCM HA1 H . 0.000 GCM HA2 H . 0.000 GCM HM1 H . 0.000 GCM HM2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GCM N CA single GCM N HN1 single GCM N HN2 single GCM CA C single GCM CA HA1 single GCM CA HA2 single GCM C CM single GCM C O double GCM CM HM1 single GCM CM HM2 single # data_comp_GCN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GCN C1 C . 0.000 GCN C2 C . 0.000 GCN C3 C . 0.000 GCN C4 C . 0.000 GCN C5 C . 0.000 GCN C6 C . 0.000 GCN N2 N . 0.000 GCN O1 O . 0.000 GCN O4 O . 0.000 GCN O5 O . 0.000 GCN O6 O . 0.000 GCN HO1 H . 0.000 GCN H1 H . 0.000 GCN H2 H . 0.000 GCN HN21 H . 0.000 GCN HN22 H . 0.000 GCN H31 H . 0.000 GCN H32 H . 0.000 GCN H4 H . 0.000 GCN HO4 H . 0.000 GCN H5 H . 0.000 GCN H61 H . 0.000 GCN H62 H . 0.000 GCN HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GCN C1 C2 single GCN C1 O1 single GCN C1 O5 single GCN C1 H1 single GCN C2 C3 single GCN C2 N2 single GCN C2 H2 single GCN C3 C4 single GCN C3 H31 single GCN C3 H32 single GCN C4 C5 single GCN C4 O4 single GCN C4 H4 single GCN C5 C6 single GCN C5 O5 single GCN C5 H5 single GCN C6 O6 single GCN C6 H61 single GCN C6 H62 single GCN N2 HN21 single GCN N2 HN22 single GCN O1 HO1 single GCN O4 HO4 single GCN O6 HO6 single # data_comp_GCO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GCO C1 C . 0.000 GCO C2 C . 0.000 GCO C3 C . 0.000 GCO C4 C . 0.000 GCO C5 C . 0.000 GCO C6 C . 0.000 GCO O11 O . 0.000 GCO O12 O . 0.000 GCO O2 O . 0.000 GCO O3 O . 0.000 GCO O4 O . 0.000 GCO O5 O . 0.000 GCO O6 O . 0.000 GCO H2 H . 0.000 GCO H3 H . 0.000 GCO H4 H . 0.000 GCO H5 H . 0.000 GCO H61 H . 0.000 GCO H62 H . 0.000 GCO HO1 H . 0.000 GCO HO2 H . 0.000 GCO HO3 H . 0.000 GCO HO4 H . 0.000 GCO HO5 H . 0.000 GCO HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GCO C1 C2 single GCO C1 O11 double GCO C1 O12 single GCO C2 C3 single GCO C2 O2 single GCO C2 H2 single GCO C3 C4 single GCO C3 O3 single GCO C3 H3 single GCO C4 C5 single GCO C4 O4 single GCO C4 H4 single GCO C5 C6 single GCO C5 O5 single GCO C5 H5 single GCO C6 O6 single GCO C6 H61 single GCO C6 H62 single GCO O12 HO1 single GCO O2 HO2 single GCO O3 HO3 single GCO O4 HO4 single GCO O5 HO5 single GCO O6 HO6 single # data_comp_GCP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GCP PG P . 0.000 GCP O1G O . 0.000 GCP O2G O . 0.000 GCP O3G O . 0.000 GCP C3B C . 0.000 GCP PB P . 0.000 GCP O1B O . 0.000 GCP O2B O . 0.000 GCP O3A O . 0.000 GCP PA P . 0.000 GCP O1A O . 0.000 GCP O2A O . 0.000 GCP O5* O . 0.000 GCP C5* C . 0.000 GCP C4* C . 0.000 GCP O4* O . 0.000 GCP C3* C . 0.000 GCP O3* O . 0.000 GCP C2* C . 0.000 GCP O2* O . 0.000 GCP C1* C . 0.000 GCP N9 N . 0.000 GCP C8 C . 0.000 GCP N7 N . 0.000 GCP C5 C . 0.000 GCP C6 C . 0.000 GCP O6 O . 0.000 GCP N1 N . 0.000 GCP C2 C . 0.000 GCP N2 N . 0.000 GCP N3 N . 0.000 GCP C4 C . 0.000 GCP HN21 H . 0.000 GCP HN22 H . 0.000 GCP HN1 H . 0.000 GCP H8 H . 0.000 GCP H1* H . 0.000 GCP H2* H . 0.000 GCP HO2* H . 0.000 GCP H3* H . 0.000 GCP HO3* H . 0.000 GCP H4* H . 0.000 GCP H5*2 H . 0.000 GCP H5*1 H . 0.000 GCP HOA2 H . 0.000 GCP HOB2 H . 0.000 GCP H3B1 H . 0.000 GCP H3B2 H . 0.000 GCP HOG2 H . 0.000 GCP HOG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GCP PG O1G double GCP PG O2G single GCP PG O3G single GCP PG C3B single GCP O2G HOG2 single GCP O3G HOG3 single GCP C3B PB single GCP C3B H3B1 single GCP C3B H3B2 single GCP PB O1B double GCP PB O2B single GCP PB O3A single GCP O2B HOB2 single GCP O3A PA single GCP PA O1A double GCP PA O2A single GCP PA O5* single GCP O2A HOA2 single GCP O5* C5* single GCP C5* C4* single GCP C5* H5*1 single GCP C5* H5*2 single GCP C4* O4* single GCP C4* C3* single GCP C4* H4* single GCP O4* C1* single GCP C3* O3* single GCP C3* C2* single GCP C3* H3* single GCP O3* HO3* single GCP C2* O2* single GCP C2* C1* single GCP C2* H2* single GCP O2* HO2* single GCP C1* N9 single GCP C1* H1* single GCP N9 C8 single GCP N9 C4 single GCP C8 N7 double GCP C8 H8 single GCP N7 C5 single GCP C5 C6 single GCP C5 C4 double GCP C6 O6 double GCP C6 N1 single GCP N1 C2 single GCP N1 HN1 single GCP C2 N2 single GCP C2 N3 double GCP N2 HN21 single GCP N2 HN22 single GCP N3 C4 single # data_comp_GDB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GDB N1 N . 0.000 GDB CA1 C . 0.000 GDB C1 C . 0.000 GDB O11 O . 0.000 GDB O12 O . 0.000 GDB CB1 C . 0.000 GDB CG1 C . 0.000 GDB CD1 C . 0.000 GDB OE1 O . 0.000 GDB N2 N . 0.000 GDB CA2 C . 0.000 GDB C2 C . 0.000 GDB O2 O . 0.000 GDB CB2 C . 0.000 GDB SG2 S . 0.000 GDB N3 N . 0.000 GDB CA3 C . 0.000 GDB C3 C . 0.000 GDB O31 O . 0.000 GDB O32 O . 0.000 GDB 'C1'' C . 0.000 GDB 'C2'' C . 0.000 GDB 'N2'' N . 0.000 GDB O21 O . 0.000 GDB O22 O . 0.000 GDB 'C3'' C . 0.000 GDB 'C4'' C . 0.000 GDB 'N4'' N . 0.000 GDB O41 O . 0.000 GDB O42 O . 0.000 GDB 'C5'' C . 0.000 GDB 'C6'' C . 0.000 GDB HN11 H . 0.000 GDB HN12 H . 0.000 GDB HA1 H . 0.000 GDB HO2 H . 0.000 GDB HB11 H . 0.000 GDB HB12 H . 0.000 GDB HG11 H . 0.000 GDB HG12 H . 0.000 GDB HN2 H . 0.000 GDB HA2 H . 0.000 GDB HB21 H . 0.000 GDB HB22 H . 0.000 GDB HN3 H . 0.000 GDB HA31 H . 0.000 GDB HA32 H . 0.000 GDB HO3 H . 0.000 GDB 'H3'' H . 0.000 GDB 'H5'' H . 0.000 GDB 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GDB N1 CA1 single GDB N1 HN11 single GDB N1 HN12 single GDB CA1 C1 single GDB CA1 CB1 single GDB CA1 HA1 single GDB C1 O11 double GDB C1 O12 single GDB O12 HO2 single GDB CB1 CG1 single GDB CB1 HB11 single GDB CB1 HB12 single GDB CG1 CD1 single GDB CG1 HG11 single GDB CG1 HG12 single GDB CD1 OE1 double GDB CD1 N2 single GDB N2 CA2 single GDB N2 HN2 single GDB CA2 C2 single GDB CA2 CB2 single GDB CA2 HA2 single GDB C2 O2 double GDB C2 N3 single GDB CB2 SG2 single GDB CB2 HB21 single GDB CB2 HB22 single GDB SG2 'C1'' single GDB N3 CA3 single GDB N3 HN3 single GDB CA3 C3 single GDB CA3 HA31 single GDB CA3 HA32 single GDB C3 O31 double GDB C3 O32 single GDB O32 HO3 single GDB 'C1'' 'C2'' double GDB 'C1'' 'C6'' single GDB 'C2'' 'N2'' single GDB 'C2'' 'C3'' single GDB 'N2'' O21 double GDB 'N2'' O22 double GDB 'C3'' 'C4'' double GDB 'C3'' 'H3'' single GDB 'C4'' 'N4'' single GDB 'C4'' 'C5'' single GDB 'N4'' O41 double GDB 'N4'' O42 double GDB 'C5'' 'C6'' double GDB 'C5'' 'H5'' single GDB 'C6'' 'H6'' single # data_comp_GDM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GDM O1 O . 0.000 GDM O2 O . 0.000 GDM O3 O . 0.000 GDM O4 O . 0.000 GDM O5 O . 0.000 GDM O6 O . 0.000 GDM O7 O . 0.000 GDM O8 O . 0.000 GDM O9 O . 0.000 GDM N1 N . 0.000 GDM N2 N . 0.000 GDM C1 C . 0.000 GDM C2 C . 0.000 GDM C3 C . 0.000 GDM C4 C . 0.000 GDM C5 C . 0.000 GDM C6 C . 0.000 GDM C7 C . 0.000 GDM C8 C . 0.000 GDM C9 C . 0.000 GDM C10 C . 0.000 GDM C11 C . 0.000 GDM C12 C . 0.000 GDM C13 C . 0.000 GDM C14 C . 0.000 GDM C15 C . 0.000 GDM C16 C . 0.000 GDM C17 C . 0.000 GDM C18 C . 0.000 GDM C19 C . 0.000 GDM C20 C . 0.000 GDM C21 C . 0.000 GDM C22 C . 0.000 GDM C23 C . 0.000 GDM C24 C . 0.000 GDM C25 C . 0.000 GDM C26 C . 0.000 GDM C27 C . 0.000 GDM C28 C . 0.000 GDM C29 C . 0.000 GDM HO5 H . 0.000 GDM HN1 H . 0.000 GDM HN21 H . 0.000 GDM HN22 H . 0.000 GDM H3 H . 0.000 GDM H4 H . 0.000 GDM H5 H . 0.000 GDM H6 H . 0.000 GDM H7 H . 0.000 GDM H9 H . 0.000 GDM H10 H . 0.000 GDM H11 H . 0.000 GDM H12 H . 0.000 GDM H131 H . 0.000 GDM H132 H . 0.000 GDM H14 H . 0.000 GDM H151 H . 0.000 GDM H152 H . 0.000 GDM H19 H . 0.000 GDM H221 H . 0.000 GDM H222 H . 0.000 GDM H223 H . 0.000 GDM H231 H . 0.000 GDM H232 H . 0.000 GDM H233 H . 0.000 GDM H251 H . 0.000 GDM H252 H . 0.000 GDM H253 H . 0.000 GDM H261 H . 0.000 GDM H262 H . 0.000 GDM H263 H . 0.000 GDM H271 H . 0.000 GDM H272 H . 0.000 GDM H273 H . 0.000 GDM H281 H . 0.000 GDM H282 H . 0.000 GDM H283 H . 0.000 GDM H291 H . 0.000 GDM H292 H . 0.000 GDM H293 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GDM O1 C1 double GDM O2 C6 single GDM O2 C23 single GDM O3 C7 single GDM O3 C24 single GDM O4 C24 double GDM O5 C11 single GDM O5 HO5 single GDM O6 C12 single GDM O6 C27 single GDM O7 C17 single GDM O7 C29 single GDM O8 C18 double GDM O9 C21 double GDM N1 C1 single GDM N1 C20 single GDM N1 HN1 single GDM N2 C24 single GDM N2 HN21 single GDM N2 HN22 single GDM C1 C2 single GDM C2 C3 double GDM C2 C22 single GDM C3 C4 single GDM C3 H3 single GDM C4 C5 double GDM C4 H4 single GDM C5 C6 single GDM C5 H5 single GDM C6 C7 single GDM C6 H6 single GDM C7 C8 single GDM C7 H7 single GDM C8 C9 double GDM C8 C25 single GDM C9 C10 single GDM C9 H9 single GDM C10 C11 single GDM C10 C26 single GDM C10 H10 single GDM C11 C12 single GDM C11 H11 single GDM C12 C13 single GDM C12 H12 single GDM C13 C14 single GDM C13 H131 single GDM C13 H132 single GDM C14 C15 single GDM C14 C28 single GDM C14 H14 single GDM C15 C16 single GDM C15 H151 single GDM C15 H152 single GDM C16 C17 double GDM C16 C21 single GDM C17 C18 single GDM C18 C19 single GDM C19 C20 double GDM C19 H19 single GDM C20 C21 single GDM C22 H221 single GDM C22 H222 single GDM C22 H223 single GDM C23 H231 single GDM C23 H232 single GDM C23 H233 single GDM C25 H251 single GDM C25 H252 single GDM C25 H253 single GDM C26 H261 single GDM C26 H262 single GDM C26 H263 single GDM C27 H271 single GDM C27 H272 single GDM C27 H273 single GDM C28 H281 single GDM C28 H282 single GDM C28 H283 single GDM C29 H291 single GDM C29 H292 single GDM C29 H293 single # data_comp_GDN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GDN N1 N . 0.000 GDN CA1 C . 0.000 GDN C1 C . 0.000 GDN O11 O . 0.000 GDN O12 O . 0.000 GDN CB1 C . 0.000 GDN CG1 C . 0.000 GDN CD1 C . 0.000 GDN OE1 O . 0.000 GDN N2 N . 0.000 GDN CA2 C . 0.000 GDN C2 C . 0.000 GDN O2 O . 0.000 GDN CB2 C . 0.000 GDN SG2 S . 0.000 GDN N3 N . 0.000 GDN CA3 C . 0.000 GDN C3 C . 0.000 GDN O31 O . 0.000 GDN O32 O . 0.000 GDN 'C1'' C . 0.000 GDN 'C2'' C . 0.000 GDN 'C3'' C . 0.000 GDN 'C4'' C . 0.000 GDN 'C5'' C . 0.000 GDN 'C6'' C . 0.000 GDN 'N2'' N . 0.000 GDN O2A O . 0.000 GDN O2B O . 0.000 GDN 'N4'' N . 0.000 GDN O4A O . 0.000 GDN O4B O . 0.000 GDN HN1 H . 0.000 GDN HN2 H . 0.000 GDN HA1 H . 0.000 GDN H12 H . 0.000 GDN HB11 H . 0.000 GDN HB12 H . 0.000 GDN HG11 H . 0.000 GDN HG12 H . 0.000 GDN H_N2 H . 0.000 GDN HA2 H . 0.000 GDN HB21 H . 0.000 GDN HB22 H . 0.000 GDN HN3 H . 0.000 GDN HA31 H . 0.000 GDN HA32 H . 0.000 GDN H32 H . 0.000 GDN 'H3'' H . 0.000 GDN 'H5'' H . 0.000 GDN 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GDN N1 CA1 single GDN N1 HN1 single GDN N1 HN2 single GDN CA1 C1 single GDN CA1 CB1 single GDN CA1 HA1 single GDN C1 O11 double GDN C1 O12 single GDN O12 H12 single GDN CB1 CG1 single GDN CB1 HB11 single GDN CB1 HB12 single GDN CG1 CD1 single GDN CG1 HG11 single GDN CG1 HG12 single GDN CD1 OE1 double GDN CD1 N2 single GDN N2 CA2 single GDN N2 H_N2 single GDN CA2 C2 single GDN CA2 CB2 single GDN CA2 HA2 single GDN C2 O2 double GDN C2 N3 single GDN CB2 SG2 single GDN CB2 HB21 single GDN CB2 HB22 single GDN SG2 'C1'' single GDN N3 CA3 single GDN N3 HN3 single GDN CA3 C3 single GDN CA3 HA31 single GDN CA3 HA32 single GDN C3 O31 double GDN C3 O32 single GDN O32 H32 single GDN 'C1'' 'C2'' double GDN 'C1'' 'C6'' single GDN 'C2'' 'C3'' single GDN 'C2'' 'N2'' single GDN 'C3'' 'C4'' double GDN 'C3'' 'H3'' single GDN 'C4'' 'C5'' single GDN 'C4'' 'N4'' single GDN 'C5'' 'C6'' double GDN 'C5'' 'H5'' single GDN 'C6'' 'H6'' single GDN 'N2'' O2A double GDN 'N2'' O2B double GDN 'N4'' O4A double GDN 'N4'' O4B double # data_comp_GDS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GDS N1 N . 0.000 GDS CA1 C . 0.000 GDS C1 C . 0.000 GDS OE1 O . 0.000 GDS OE2 O . 0.000 GDS CB1 C . 0.000 GDS CG1 C . 0.000 GDS CD1 C . 0.000 GDS O1 O . 0.000 GDS N2 N . 0.000 GDS CA2 C . 0.000 GDS C2 C . 0.000 GDS O2 O . 0.000 GDS CB2 C . 0.000 GDS SG2 S . 0.000 GDS N3 N . 0.000 GDS CA3 C . 0.000 GDS C3 C . 0.000 GDS OE3 O . 0.000 GDS OE4 O . 0.000 GDS N4 N . 0.000 GDS CA4 C . 0.000 GDS C4 C . 0.000 GDS OE5 O . 0.000 GDS OE6 O . 0.000 GDS C5 C . 0.000 GDS O5 O . 0.000 GDS CA5 C . 0.000 GDS N5 N . 0.000 GDS CB5 C . 0.000 GDS SG5 S . 0.000 GDS CA6 C . 0.000 GDS C6 C . 0.000 GDS OE7 O . 0.000 GDS OE8 O . 0.000 GDS N6 N . 0.000 GDS CB6 C . 0.000 GDS CG6 C . 0.000 GDS CD6 C . 0.000 GDS O6 O . 0.000 GDS HN11 H . 0.000 GDS HN12 H . 0.000 GDS HO2 H . 0.000 GDS HA1 H . 0.000 GDS HB11 H . 0.000 GDS HB12 H . 0.000 GDS HG11 H . 0.000 GDS HG12 H . 0.000 GDS HN2 H . 0.000 GDS HA2 H . 0.000 GDS HB21 H . 0.000 GDS HB22 H . 0.000 GDS HN3 H . 0.000 GDS HA31 H . 0.000 GDS HA32 H . 0.000 GDS HO4 H . 0.000 GDS HN4 H . 0.000 GDS HA41 H . 0.000 GDS HA42 H . 0.000 GDS HO6 H . 0.000 GDS HA5 H . 0.000 GDS HN5 H . 0.000 GDS HB51 H . 0.000 GDS HB52 H . 0.000 GDS HO8 H . 0.000 GDS HA6 H . 0.000 GDS HN61 H . 0.000 GDS HN62 H . 0.000 GDS HB61 H . 0.000 GDS HB62 H . 0.000 GDS HG61 H . 0.000 GDS HG62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GDS N1 CA1 single GDS N1 HN11 single GDS N1 HN12 single GDS CA1 C1 single GDS CA1 CB1 single GDS CA1 HA1 single GDS C1 OE1 double GDS C1 OE2 single GDS OE2 HO2 single GDS CB1 CG1 single GDS CB1 HB11 single GDS CB1 HB12 single GDS CG1 CD1 single GDS CG1 HG11 single GDS CG1 HG12 single GDS CD1 O1 double GDS CD1 N2 single GDS N2 CA2 single GDS N2 HN2 single GDS CA2 C2 single GDS CA2 CB2 single GDS CA2 HA2 single GDS C2 O2 double GDS C2 N3 single GDS CB2 SG2 single GDS CB2 HB21 single GDS CB2 HB22 single GDS SG2 SG5 single GDS N3 CA3 single GDS N3 HN3 single GDS CA3 C3 single GDS CA3 HA31 single GDS CA3 HA32 single GDS C3 OE3 double GDS C3 OE4 single GDS OE4 HO4 single GDS N4 CA4 single GDS N4 HN4 single GDS N4 C5 single GDS CA4 C4 single GDS CA4 HA41 single GDS CA4 HA42 single GDS C4 OE5 double GDS C4 OE6 single GDS OE6 HO6 single GDS C5 CA5 single GDS C5 O5 double GDS CA5 N5 single GDS CA5 CB5 single GDS CA5 HA5 single GDS N5 CD6 single GDS N5 HN5 single GDS CB5 SG5 single GDS CB5 HB51 single GDS CB5 HB52 single GDS CA6 C6 single GDS CA6 N6 single GDS CA6 CB6 single GDS CA6 HA6 single GDS C6 OE7 double GDS C6 OE8 single GDS OE8 HO8 single GDS N6 HN61 single GDS N6 HN62 single GDS CB6 CG6 single GDS CB6 HB61 single GDS CB6 HB62 single GDS CG6 CD6 single GDS CG6 HG61 single GDS CG6 HG62 single GDS CD6 O6 double # data_comp_GDU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GDU N1 N . 0.000 GDU C2 C . 0.000 GDU N3 N . 0.000 GDU C4 C . 0.000 GDU C5 C . 0.000 GDU C6 C . 0.000 GDU O2 O . 0.000 GDU O4 O . 0.000 GDU C1* C . 0.000 GDU C2* C . 0.000 GDU O2* O . 0.000 GDU C3* C . 0.000 GDU C4* C . 0.000 GDU O4* O . 0.000 GDU O3* O . 0.000 GDU C5* C . 0.000 GDU O5* O . 0.000 GDU PA P . 0.000 GDU O1A O . 0.000 GDU O2A O . 0.000 GDU O3A O . 0.000 GDU PB P . 0.000 GDU O1B O . 0.000 GDU O2B O . 0.000 GDU O3B O . 0.000 GDU 'C1'' C . 0.000 GDU 'C2'' C . 0.000 GDU 'C3'' C . 0.000 GDU 'C4'' C . 0.000 GDU 'C5'' C . 0.000 GDU 'C6'' C . 0.000 GDU 'O2'' O . 0.000 GDU 'O3'' O . 0.000 GDU 'O4'' O . 0.000 GDU 'O5'' O . 0.000 GDU 'O6'' O . 0.000 GDU HN3 H . 0.000 GDU H5 H . 0.000 GDU H6 H . 0.000 GDU H1* H . 0.000 GDU H2* H . 0.000 GDU HO2* H . 0.000 GDU H3* H . 0.000 GDU HO3* H . 0.000 GDU H4* H . 0.000 GDU H5*1 H . 0.000 GDU H5*2 H . 0.000 GDU HOA2 H . 0.000 GDU HOB2 H . 0.000 GDU 'H1'' H . 0.000 GDU 'H2'' H . 0.000 GDU 'H3'' H . 0.000 GDU 'H4'' H . 0.000 GDU 'H5'' H . 0.000 GDU 'H6'1' H . 0.000 GDU 'H6'2' H . 0.000 GDU 'HO2'' H . 0.000 GDU 'HO3'' H . 0.000 GDU 'HO4'' H . 0.000 GDU 'HO6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GDU N1 C2 single GDU N1 C6 single GDU N1 C1* single GDU C2 N3 single GDU C2 O2 double GDU N3 C4 single GDU N3 HN3 single GDU C4 C5 single GDU C4 O4 double GDU C5 C6 double GDU C5 H5 single GDU C6 H6 single GDU C1* C2* single GDU C1* O4* single GDU C1* H1* single GDU C2* C3* single GDU C2* O2* single GDU C2* H2* single GDU O2* HO2* single GDU C3* C4* single GDU C3* O3* single GDU C3* H3* single GDU C4* O4* single GDU C4* C5* single GDU C4* H4* single GDU O3* HO3* single GDU C5* O5* single GDU C5* H5*1 single GDU C5* H5*2 single GDU O5* PA single GDU PA O1A double GDU PA O2A single GDU PA O3A single GDU O2A HOA2 single GDU O3A PB single GDU PB O1B double GDU PB O2B single GDU PB O3B single GDU O2B HOB2 single GDU O3B 'C1'' single GDU 'C1'' 'C2'' single GDU 'C1'' 'O5'' single GDU 'C1'' 'H1'' single GDU 'C2'' 'C3'' single GDU 'C2'' 'O2'' single GDU 'C2'' 'H2'' single GDU 'C3'' 'C4'' single GDU 'C3'' 'O3'' single GDU 'C3'' 'H3'' single GDU 'C4'' 'C5'' single GDU 'C4'' 'O4'' single GDU 'C4'' 'H4'' single GDU 'C5'' 'C6'' single GDU 'C5'' 'O5'' single GDU 'C5'' 'H5'' single GDU 'C6'' 'O6'' single GDU 'C6'' 'H6'1' single GDU 'C6'' 'H6'2' single GDU 'O2'' 'HO2'' single GDU 'O3'' 'HO3'' single GDU 'O4'' 'HO4'' single GDU 'O6'' 'HO6'' single # data_comp_GE1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GE1 C5 C . 0.000 GE1 O O . 0.000 GE1 C1 C . 0.000 GE1 O1 O . 0.000 GE1 C2 C . 0.000 GE1 N2 N . 0.000 GE1 C3 C . 0.000 GE1 C4 C . 0.000 GE1 C6 C . 0.000 GE1 N1 N . 0.000 GE1 H5 H . 0.000 GE1 H1 H . 0.000 GE1 H2 H . 0.000 GE1 HN21 H . 0.000 GE1 HN22 H . 0.000 GE1 H31 H . 0.000 GE1 H32 H . 0.000 GE1 H41 H . 0.000 GE1 H42 H . 0.000 GE1 H61 H . 0.000 GE1 H62 H . 0.000 GE1 HN11 H . 0.000 GE1 HN12 H . 0.000 GE1 HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GE1 C5 O single GE1 C5 C4 single GE1 C5 C6 single GE1 C5 H5 single GE1 O C1 single GE1 C1 O1 single GE1 C1 C2 single GE1 C1 H1 single GE1 O1 HO1 single GE1 C2 N2 single GE1 C2 C3 single GE1 C2 H2 single GE1 N2 HN21 single GE1 N2 HN22 single GE1 C3 C4 single GE1 C3 H31 single GE1 C3 H32 single GE1 C4 H41 single GE1 C4 H42 single GE1 C6 N1 single GE1 C6 H61 single GE1 C6 H62 single GE1 N1 HN11 single GE1 N1 HN12 single # data_comp_GE2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GE2 C5 C . 0.000 GE2 C C . 0.000 GE2 C1 C . 0.000 GE2 N1 N . 0.000 GE2 C2 C . 0.000 GE2 C3 C . 0.000 GE2 O32 O . 0.000 GE2 C4 C . 0.000 GE2 N6 N . 0.000 GE2 H5 H . 0.000 GE2 H1 H . 0.000 GE2 H2 H . 0.000 GE2 H_1 H . 0.000 GE2 HN11 H . 0.000 GE2 HN12 H . 0.000 GE2 H21 H . 0.000 GE2 H22 H . 0.000 GE2 H3 H . 0.000 GE2 HOW H . 0.000 GE2 H41 H . 0.000 GE2 H42 H . 0.000 GE2 HN61 H . 0.000 GE2 HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GE2 C5 C single GE2 C5 C4 single GE2 C5 N6 single GE2 C5 H5 single GE2 C C1 single GE2 C H1 single GE2 C H2 single GE2 C1 N1 single GE2 C1 C2 single GE2 C1 H_1 single GE2 N1 HN11 single GE2 N1 HN12 single GE2 C2 C3 single GE2 C2 H21 single GE2 C2 H22 single GE2 C3 O32 single GE2 C3 C4 single GE2 C3 H3 single GE2 O32 HOW single GE2 C4 H41 single GE2 C4 H42 single GE2 N6 HN61 single GE2 N6 HN62 single # data_comp_GE3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GE3 C C . 0.000 GE3 C1 C . 0.000 GE3 O11 O . 0.000 GE3 C2 C . 0.000 GE3 C3 C . 0.000 GE3 C4 C . 0.000 GE3 O4 O . 0.000 GE3 O3 O . 0.000 GE3 OH O . 0.000 GE3 N1 N . 0.000 GE3 C31 C . 0.000 GE3 C41 C . 0.000 GE3 H1 H . 0.000 GE3 H2 H . 0.000 GE3 HOB H . 0.000 GE3 H_2 H . 0.000 GE3 H3 H . 0.000 GE3 H4 H . 0.000 GE3 HO4 H . 0.000 GE3 HOH H . 0.000 GE3 HN1 H . 0.000 GE3 H311 H . 0.000 GE3 H312 H . 0.000 GE3 H313 H . 0.000 GE3 H411 H . 0.000 GE3 H412 H . 0.000 GE3 H413 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GE3 C C1 single GE3 C O3 single GE3 C H1 single GE3 C H2 single GE3 C1 O11 single GE3 C1 C2 single GE3 C1 C41 single GE3 O11 HOB single GE3 C2 C3 single GE3 C2 N1 single GE3 C2 H_2 single GE3 C3 C4 single GE3 C3 OH single GE3 C3 H3 single GE3 C4 O4 single GE3 C4 O3 single GE3 C4 H4 single GE3 O4 HO4 single GE3 OH HOH single GE3 N1 C31 single GE3 N1 HN1 single GE3 C31 H311 single GE3 C31 H312 single GE3 C31 H313 single GE3 C41 H411 single GE3 C41 H412 single GE3 C41 H413 single # data_comp_GEL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GEL C1 C . 0.000 GEL O1 O . 0.000 GEL C11 C . 0.000 GEL C12 C . 0.000 GEL C13 C . 0.000 GEL C14 C . 0.000 GEL C15 C . 0.000 GEL C16 C . 0.000 GEL C17 C . 0.000 GEL C18 C . 0.000 GEL C2 C . 0.000 GEL O2 O . 0.000 GEL P2 P . 0.000 GEL O1P O . 0.000 GEL O2P O . 0.000 GEL C22 C . 0.000 GEL C23 C . 0.000 GEL C24 C . 0.000 GEL C25 C . 0.000 GEL C26 C . 0.000 GEL C27 C . 0.000 GEL C28 C . 0.000 GEL C3 C . 0.000 GEL O3 O . 0.000 GEL P3 P . 0.000 GEL O3P O . 0.000 GEL O4P O . 0.000 GEL O5P O . 0.000 GEL C31 C . 0.000 GEL C32 C . 0.000 GEL N3 N . 0.000 GEL H11 H . 0.000 GEL H12 H . 0.000 GEL H111 H . 0.000 GEL H112 H . 0.000 GEL H121 H . 0.000 GEL H122 H . 0.000 GEL H131 H . 0.000 GEL H132 H . 0.000 GEL H141 H . 0.000 GEL H142 H . 0.000 GEL H151 H . 0.000 GEL H152 H . 0.000 GEL H161 H . 0.000 GEL H162 H . 0.000 GEL H171 H . 0.000 GEL H172 H . 0.000 GEL H181 H . 0.000 GEL H182 H . 0.000 GEL H183 H . 0.000 GEL H2 H . 0.000 GEL HOP2 H . 0.000 GEL H221 H . 0.000 GEL H222 H . 0.000 GEL H231 H . 0.000 GEL H232 H . 0.000 GEL H241 H . 0.000 GEL H242 H . 0.000 GEL H251 H . 0.000 GEL H252 H . 0.000 GEL H261 H . 0.000 GEL H262 H . 0.000 GEL H271 H . 0.000 GEL H272 H . 0.000 GEL H281 H . 0.000 GEL H282 H . 0.000 GEL H283 H . 0.000 GEL H31 H . 0.000 GEL H32 H . 0.000 GEL HOP4 H . 0.000 GEL H311 H . 0.000 GEL H312 H . 0.000 GEL H321 H . 0.000 GEL H322 H . 0.000 GEL HN31 H . 0.000 GEL HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GEL C1 C2 single GEL C1 O1 single GEL C1 H11 single GEL C1 H12 single GEL O1 C11 single GEL C11 C12 single GEL C11 H111 single GEL C11 H112 single GEL C12 C13 single GEL C12 H121 single GEL C12 H122 single GEL C13 C14 single GEL C13 H131 single GEL C13 H132 single GEL C14 C15 single GEL C14 H141 single GEL C14 H142 single GEL C15 C16 single GEL C15 H151 single GEL C15 H152 single GEL C16 C17 single GEL C16 H161 single GEL C16 H162 single GEL C17 C18 single GEL C17 H171 single GEL C17 H172 single GEL C18 H181 single GEL C18 H182 single GEL C18 H183 single GEL C2 C3 single GEL C2 O2 single GEL C2 H2 single GEL O2 P2 single GEL P2 C22 single GEL P2 O1P double GEL P2 O2P single GEL O2P HOP2 single GEL C22 C23 single GEL C22 H221 single GEL C22 H222 single GEL C23 C24 single GEL C23 H231 single GEL C23 H232 single GEL C24 C25 single GEL C24 H241 single GEL C24 H242 single GEL C25 C26 single GEL C25 H251 single GEL C25 H252 single GEL C26 C27 single GEL C26 H261 single GEL C26 H262 single GEL C27 C28 single GEL C27 H271 single GEL C27 H272 single GEL C28 H281 single GEL C28 H282 single GEL C28 H283 single GEL C3 O3 single GEL C3 H31 single GEL C3 H32 single GEL O3 P3 single GEL P3 O3P double GEL P3 O4P single GEL P3 O5P single GEL O4P HOP4 single GEL O5P C31 single GEL C31 C32 single GEL C31 H311 single GEL C31 H312 single GEL C32 N3 single GEL C32 H321 single GEL C32 H322 single GEL N3 HN31 single GEL N3 HN32 single # data_comp_GEP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GEP N1 N . 1.000 GEP C2 C . 0.000 GEP C3 C . 0.000 GEP C4 C . 0.000 GEP C5 C . 0.000 GEP C6 C . 0.000 GEP C7 C . 0.000 GEP C8 C . 0.000 GEP C9 C . 0.000 GEP C10 C . 0.000 GEP C11 C . 0.000 GEP C12 C . 0.000 GEP C13 C . 0.000 GEP C14 C . 0.000 GEP C15 C . 0.000 GEP N16 N . 0.000 GEP C17 C . 0.000 GEP O18 O . 0.000 GEP C19 C . 0.000 GEP C20 C . 0.000 GEP C21 C . 0.000 GEP C22 C . 0.000 GEP O23 O . 0.000 GEP O24 O . 0.000 GEP H21 H . 0.000 GEP H22 H . 0.000 GEP H31 H . 0.000 GEP H32 H . 0.000 GEP H41 H . 0.000 GEP H42 H . 0.000 GEP H51 H . 0.000 GEP H52 H . 0.000 GEP H61 H . 0.000 GEP H62 H . 0.000 GEP H71 H . 0.000 GEP H72 H . 0.000 GEP H73 H . 0.000 GEP H81 H . 0.000 GEP H82 H . 0.000 GEP H91 H . 0.000 GEP H92 H . 0.000 GEP H11 H . 0.000 GEP H12 H . 0.000 GEP H14 H . 0.000 GEP H15 H . 0.000 GEP HN6 H . 0.000 GEP H191 H . 0.000 GEP H192 H . 0.000 GEP H201 H . 0.000 GEP H202 H . 0.000 GEP H211 H . 0.000 GEP H212 H . 0.000 GEP HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GEP N1 C2 single GEP N1 C6 single GEP N1 C7 single GEP N1 C8 single GEP C2 C3 single GEP C2 H21 single GEP C2 H22 single GEP C3 C4 single GEP C3 H31 single GEP C3 H32 single GEP C4 C5 single GEP C4 H41 single GEP C4 H42 single GEP C5 C6 single GEP C5 H51 single GEP C5 H52 single GEP C6 H61 single GEP C6 H62 single GEP C7 H71 single GEP C7 H72 single GEP C7 H73 single GEP C8 C9 single GEP C8 H81 single GEP C8 H82 single GEP C9 C10 single GEP C9 H91 single GEP C9 H92 single GEP C10 C11 double GEP C10 C15 single GEP C11 C12 single GEP C11 H11 single GEP C12 C13 double GEP C12 H12 single GEP C13 C14 single GEP C13 N16 single GEP C14 C15 double GEP C14 H14 single GEP C15 H15 single GEP N16 C17 single GEP N16 HN6 single GEP C17 O18 double GEP C17 C19 single GEP C19 C20 single GEP C19 H191 single GEP C19 H192 single GEP C20 C21 single GEP C20 H201 single GEP C20 H202 single GEP C21 C22 single GEP C21 H211 single GEP C21 H212 single GEP C22 O23 single GEP C22 O24 double GEP O23 HO3 single # data_comp_GER # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GER C1 C . 0.000 GER C2 C . 0.000 GER C3 C . 0.000 GER C4 C . 0.000 GER C5 C . 0.000 GER C6 C . 0.000 GER C7 C . 0.000 GER C8 C . 0.000 GER C9 C . 0.000 GER C10 C . 0.000 GER C11 C . 0.000 GER C12 C . 0.000 GER C13 C . 0.000 GER C14 C . 0.000 GER C15 C . 0.000 GER C16 C . 0.000 GER C17 C . 0.000 GER C18 C . 0.000 GER C19 C . 0.000 GER C20 C . 0.000 GER H11 H . 0.000 GER H12 H . 0.000 GER H13 H . 0.000 GER H21 H . 0.000 GER H41 H . 0.000 GER H42 H . 0.000 GER H43 H . 0.000 GER H51 H . 0.000 GER H52 H . 0.000 GER H61 H . 0.000 GER H62 H . 0.000 GER H71 H . 0.000 GER H91 H . 0.000 GER H92 H . 0.000 GER H93 H . 0.000 GER H101 H . 0.000 GER H102 H . 0.000 GER H111 H . 0.000 GER H112 H . 0.000 GER H121 H . 0.000 GER H141 H . 0.000 GER H142 H . 0.000 GER H143 H . 0.000 GER H151 H . 0.000 GER H152 H . 0.000 GER H161 H . 0.000 GER H162 H . 0.000 GER H171 H . 0.000 GER H191 H . 0.000 GER H192 H . 0.000 GER H193 H . 0.000 GER H201 H . 0.000 GER H202 H . 0.000 GER H203 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GER C1 C2 single GER C1 H11 single GER C1 H12 single GER C1 H13 single GER C2 C3 double GER C2 H21 single GER C3 C4 single GER C3 C5 single GER C4 H41 single GER C4 H42 single GER C4 H43 single GER C5 C6 single GER C5 H51 single GER C5 H52 single GER C6 C7 single GER C6 H61 single GER C6 H62 single GER C7 C8 double GER C7 H71 single GER C8 C9 single GER C8 C10 single GER C9 H91 single GER C9 H92 single GER C9 H93 single GER C10 C11 single GER C10 H101 single GER C10 H102 single GER C11 C12 single GER C11 H111 single GER C11 H112 single GER C12 C13 double GER C12 H121 single GER C13 C14 single GER C13 C15 single GER C14 H141 single GER C14 H142 single GER C14 H143 single GER C15 C16 single GER C15 H151 single GER C15 H152 single GER C16 C17 single GER C16 H161 single GER C16 H162 single GER C17 C18 double GER C17 H171 single GER C18 C19 single GER C18 C20 single GER C19 H191 single GER C19 H192 single GER C19 H193 single GER C20 H201 single GER C20 H202 single GER C20 H203 single # data_comp_GFP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GFP C1 C . 0.000 GFP C2 C . 0.000 GFP C3 C . 0.000 GFP C4 C . 0.000 GFP C5 C . 0.000 GFP C6 C . 0.000 GFP O1 O . 0.000 GFP O3 O . 0.000 GFP O4 O . 0.000 GFP O5 O . 0.000 GFP O6 O . 0.000 GFP F2 F . 0.000 GFP P P . 0.000 GFP O1P O . 0.000 GFP O2P O . 0.000 GFP O3P O . 0.000 GFP H1 H . 0.000 GFP H2 H . 0.000 GFP H3 H . 0.000 GFP H4 H . 0.000 GFP H5 H . 0.000 GFP H61 H . 0.000 GFP H62 H . 0.000 GFP HO3 H . 0.000 GFP HO4 H . 0.000 GFP HO6 H . 0.000 GFP HOP2 H . 0.000 GFP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GFP C1 C2 single GFP C1 O1 single GFP C1 O5 single GFP C1 H1 single GFP C2 C3 single GFP C2 F2 single GFP C2 H2 single GFP C3 C4 single GFP C3 O3 single GFP C3 H3 single GFP C4 C5 single GFP C4 O4 single GFP C4 H4 single GFP C5 C6 single GFP C5 O5 single GFP C5 H5 single GFP C6 O6 single GFP C6 H61 single GFP C6 H62 single GFP O1 P single GFP O3 HO3 single GFP O4 HO4 single GFP O6 HO6 single GFP P O1P double GFP P O2P single GFP P O3P single GFP O2P HOP2 single GFP O3P HOP3 single # data_comp_GGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GGL N N . 0.000 GGL CA C . 0.000 GGL CB C . 0.000 GGL CG C . 0.000 GGL CC C . 0.000 GGL O1 O . 0.000 GGL O2 O . 0.000 GGL C C . 0.000 GGL O O . 0.000 GGL OXT O . 0.000 GGL HN1 H . 0.000 GGL HN2 H . 0.000 GGL HA H . 0.000 GGL HB1 H . 0.000 GGL HB2 H . 0.000 GGL HG1 H . 0.000 GGL HG2 H . 0.000 GGL HO2 H . 0.000 GGL HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GGL N CA single GGL N HN1 single GGL N HN2 single GGL CA CB single GGL CA CC single GGL CA HA single GGL CB CG single GGL CB HB1 single GGL CB HB2 single GGL CG C single GGL CG HG1 single GGL CG HG2 single GGL CC O1 double GGL CC O2 single GGL O2 HO2 single GGL C O double GGL C OXT single GGL OXT HXT single # data_comp_GHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GHP N N . 0.000 GHP CA C . 0.000 GHP C C . 0.000 GHP O O . 0.000 GHP OXT O . 0.000 GHP C1 C . 0.000 GHP C2 C . 0.000 GHP C3 C . 0.000 GHP C4 C . 0.000 GHP O4 O . 0.000 GHP C5 C . 0.000 GHP C6 C . 0.000 GHP HN1 H . 0.000 GHP HN2 H . 0.000 GHP HA H . 0.000 GHP HXT H . 0.000 GHP H2 H . 0.000 GHP H3 H . 0.000 GHP HO4 H . 0.000 GHP H5 H . 0.000 GHP H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GHP N CA single GHP N HN1 single GHP N HN2 single GHP CA C single GHP CA C1 single GHP CA HA single GHP C O double GHP C OXT single GHP OXT HXT single GHP C1 C2 double GHP C1 C6 single GHP C2 C3 single GHP C2 H2 single GHP C3 C4 double GHP C3 H3 single GHP C4 C5 single GHP C4 O4 single GHP O4 HO4 single GHP C5 C6 double GHP C5 H5 single GHP C6 H6 single # data_comp_GIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GIP C C . 0.000 GIP OT1 O . 0.000 GIP OT2 O . 0.000 GIP N N . 0.000 GIP CA C . 0.000 GIP CB C . 0.000 GIP CB2 C . 0.000 GIP SG2 S . 0.000 GIP CG C . 0.000 GIP CD C . 0.000 GIP OE O . 0.000 GIP N2 N . 0.000 GIP CA2 C . 0.000 GIP C2 C . 0.000 GIP O2 O . 0.000 GIP N3 N . 0.000 GIP CA3 C . 0.000 GIP C3 C . 0.000 GIP O31 O . 0.000 GIP O32 O . 0.000 GIP NE2 N . 0.000 GIP OF2 O . 0.000 GIP CD2 C . 0.000 GIP OZ1 O . 0.000 GIP CG2 C . 0.000 GIP CL1 C . 0.000 GIP CL2 C . 0.000 GIP CM1 C . 0.000 GIP CM2 C . 0.000 GIP CZ C . 0.000 GIP I I . 0.000 GIP HM1 H . 0.000 GIP HM2 H . 0.000 GIP HL1 H . 0.000 GIP HL2 H . 0.000 GIP HOF2 H . 0.000 GIP HOZ1 H . 0.000 GIP HB21 H . 0.000 GIP HB22 H . 0.000 GIP HN21 H . 0.000 GIP HG1 H . 0.000 GIP HG2 H . 0.000 GIP HB1 H . 0.000 GIP HB2 H . 0.000 GIP HA1 H . 0.000 GIP NH11 H . 0.000 GIP NH12 H . 0.000 GIP HOT1 H . 0.000 GIP HO31 H . 0.000 GIP HA31 H . 0.000 GIP HA32 H . 0.000 GIP HN3 H . 0.000 GIP HD2 H . 0.000 GIP HA2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GIP C OT1 single GIP C OT2 double GIP C CA single GIP OT1 HOT1 single GIP N CA single GIP N NH11 single GIP N NH12 single GIP CA CB single GIP CA HA1 single GIP CB CG single GIP CB HB1 single GIP CB HB2 single GIP CB2 SG2 single GIP CB2 CA2 single GIP CB2 HB21 single GIP CB2 HB22 single GIP SG2 CD2 single GIP CG CD single GIP CG HG1 single GIP CG HG2 single GIP CD OE double GIP CD N2 single GIP N2 CA2 single GIP N2 HN21 single GIP CA2 C2 single GIP CA2 HA2 single GIP C2 O2 double GIP C2 N3 single GIP N3 CA3 single GIP N3 HN3 single GIP CA3 C3 single GIP CA3 HA31 single GIP CA3 HA32 single GIP C3 O31 double GIP C3 O32 single GIP O32 HO31 single GIP NE2 OF2 single GIP NE2 CD2 single GIP NE2 CG2 single GIP OF2 HOF2 single GIP CD2 OZ1 single GIP CD2 HD2 single GIP OZ1 HOZ1 single GIP CG2 CL1 double GIP CG2 CL2 single GIP CL1 CM1 single GIP CL1 HL1 single GIP CL2 CM2 double GIP CL2 HL2 single GIP CM1 CZ double GIP CM1 HM1 single GIP CM2 CZ single GIP CM2 HM2 single GIP CZ I single # data_comp_GIS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GIS C1 C . 0.000 GIS O1 O . 0.000 GIS OXT O . 0.000 GIS C2 C . 0.000 GIS C3 C . 0.000 GIS C4 C . 0.000 GIS C6 C . 0.000 GIS C7 C . 0.000 GIS C8 C . 0.000 GIS C9 C . 0.000 GIS C10 C . 0.000 GIS O2 O . 0.000 GIS O3 O . 0.000 GIS C11 C . 0.000 GIS C12 C . 0.000 GIS N1 N . 0.000 GIS C5 C . 0.000 GIS N2 N . 0.000 GIS N3 N . 0.000 GIS CL CL . 0.000 GIS HXT H . 0.000 GIS H3 H . 0.000 GIS H6 H . 0.000 GIS H7 H . 0.000 GIS H9 H . 0.000 GIS H111 H . 0.000 GIS H112 H . 0.000 GIS H121 H . 0.000 GIS H122 H . 0.000 GIS H123 H . 0.000 GIS HN1 H . 0.000 GIS HN2 H . 0.000 GIS HN31 H . 0.000 GIS HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GIS C1 O1 double GIS C1 C2 single GIS C1 OXT single GIS OXT HXT single GIS C2 C3 double GIS C2 C8 single GIS C3 C4 single GIS C3 H3 single GIS C4 C6 double GIS C4 N1 single GIS C6 C7 single GIS C6 H6 single GIS C7 C8 double GIS C7 H7 single GIS C8 C9 single GIS C9 C10 single GIS C9 CL single GIS C9 H9 single GIS C10 O2 double GIS C10 O3 single GIS O3 C11 single GIS C11 C12 single GIS C11 H111 single GIS C11 H112 single GIS C12 H121 single GIS C12 H122 single GIS C12 H123 single GIS N1 C5 single GIS N1 HN1 single GIS C5 N2 double GIS C5 N3 single GIS N2 HN2 single GIS N3 HN31 single GIS N3 HN32 single # data_comp_GL3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GL3 CA C . 0.000 GL3 N N . 0.000 GL3 C C . 0.000 GL3 O O . 0.000 GL3 S S . 0.000 GL3 HA1 H . 0.000 GL3 HA2 H . 0.000 GL3 HN1 H . 0.000 GL3 HN2 H . 0.000 GL3 HS H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GL3 CA N single GL3 CA C single GL3 CA HA1 single GL3 CA HA2 single GL3 N HN1 single GL3 N HN2 single GL3 C O double GL3 C S single GL3 S HS single # data_comp_GLA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLA C1 C . 0.000 GLA C2 C . 0.000 GLA C3 C . 0.000 GLA C4 C . 0.000 GLA C5 C . 0.000 GLA C6 C . 0.000 GLA O1 O . 0.000 GLA O2 O . 0.000 GLA O3 O . 0.000 GLA O4 O . 0.000 GLA O5 O . 0.000 GLA O6 O . 0.000 GLA H1 H . 0.000 GLA H2 H . 0.000 GLA H3 H . 0.000 GLA H4 H . 0.000 GLA H5 H . 0.000 GLA H61 H . 0.000 GLA H62 H . 0.000 GLA HO1 H . 0.000 GLA HO2 H . 0.000 GLA HO3 H . 0.000 GLA HO4 H . 0.000 GLA HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLA C1 C2 single GLA C1 O1 single GLA C1 O5 single GLA C1 H1 single GLA C2 C3 single GLA C2 O2 single GLA C2 H2 single GLA C3 C4 single GLA C3 O3 single GLA C3 H3 single GLA C4 C5 single GLA C4 O4 single GLA C4 H4 single GLA C5 C6 single GLA C5 O5 single GLA C5 H5 single GLA C6 O6 single GLA C6 H61 single GLA C6 H62 single GLA O1 HO1 single GLA O2 HO2 single GLA O3 HO3 single GLA O4 HO4 single GLA O6 HO6 single # data_comp_GLB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLB C1 C . 0.000 GLB C2 C . 0.000 GLB C3 C . 0.000 GLB C4 C . 0.000 GLB C5 C . 0.000 GLB C6 C . 0.000 GLB O1 O . 0.000 GLB O2 O . 0.000 GLB O3 O . 0.000 GLB O4 O . 0.000 GLB O5 O . 0.000 GLB O6 O . 0.000 GLB H1 H . 0.000 GLB H2 H . 0.000 GLB H3 H . 0.000 GLB H4 H . 0.000 GLB H5 H . 0.000 GLB H61 H . 0.000 GLB H62 H . 0.000 GLB HO1 H . 0.000 GLB HO2 H . 0.000 GLB HO3 H . 0.000 GLB HO4 H . 0.000 GLB HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLB C1 C2 single GLB C1 O1 single GLB C1 O5 single GLB C1 H1 single GLB C2 C3 single GLB C2 O2 single GLB C2 H2 single GLB C3 C4 single GLB C3 O3 single GLB C3 H3 single GLB C4 C5 single GLB C4 O4 single GLB C4 H4 single GLB C5 C6 single GLB C5 O5 single GLB C5 H5 single GLB C6 O6 single GLB C6 H61 single GLB C6 H62 single GLB O1 HO1 single GLB O2 HO2 single GLB O3 HO3 single GLB O4 HO4 single GLB O6 HO6 single # data_comp_GLD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLD C1 C . 0.000 GLD C2 C . 0.000 GLD C3 C . 0.000 GLD C4 C . 0.000 GLD C5 C . 0.000 GLD C6 C . 0.000 GLD O1 O . 0.000 GLD O2 O . 0.000 GLD O3 O . 0.000 GLD O5 O . 0.000 GLD H1 H . 0.000 GLD H2 H . 0.000 GLD H3 H . 0.000 GLD H41 H . 0.000 GLD H42 H . 0.000 GLD H5 H . 0.000 GLD H61 H . 0.000 GLD H62 H . 0.000 GLD H63 H . 0.000 GLD HO1 H . 0.000 GLD HO2 H . 0.000 GLD HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLD C1 C2 single GLD C1 O1 single GLD C1 O5 single GLD C1 H1 single GLD C2 C3 single GLD C2 O2 single GLD C2 H2 single GLD C3 C4 single GLD C3 O3 single GLD C3 H3 single GLD C4 C5 single GLD C4 H41 single GLD C4 H42 single GLD C5 C6 single GLD C5 O5 single GLD C5 H5 single GLD C6 H61 single GLD C6 H62 single GLD C6 H63 single GLD O1 HO1 single GLD O2 HO2 single GLD O3 HO3 single # data_comp_GLE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLE C1 C . 0.000 GLE O1 O . 0.000 GLE C2 C . 0.000 GLE O2 O . 0.000 GLE C3 C . 0.000 GLE O3 O . 0.000 GLE C31 C . 0.000 GLE C32 C . 0.000 GLE F31 F . 0.000 GLE F32 F . 0.000 GLE F33 F . 0.000 GLE P2 P . 0.000 GLE O21 O . 0.000 GLE O22 O . 0.000 GLE C2P C . 0.000 GLE O23 O . 0.000 GLE C11 C . 0.000 GLE C12 C . 0.000 GLE C13 C . 0.000 GLE C14 C . 0.000 GLE C15 C . 0.000 GLE C16 C . 0.000 GLE C17 C . 0.000 GLE C18 C . 0.000 GLE C19 C . 0.000 GLE C20 C . 0.000 GLE H11 H . 0.000 GLE H12 H . 0.000 GLE H2 H . 0.000 GLE H31 H . 0.000 GLE H32 H . 0.000 GLE H311 H . 0.000 GLE H312 H . 0.000 GLE HO2 H . 0.000 GLE H2P1 H . 0.000 GLE H2P2 H . 0.000 GLE H2P3 H . 0.000 GLE H111 H . 0.000 GLE H112 H . 0.000 GLE H121 H . 0.000 GLE H122 H . 0.000 GLE H131 H . 0.000 GLE H132 H . 0.000 GLE H141 H . 0.000 GLE H142 H . 0.000 GLE H151 H . 0.000 GLE H152 H . 0.000 GLE H161 H . 0.000 GLE H162 H . 0.000 GLE H171 H . 0.000 GLE H172 H . 0.000 GLE H181 H . 0.000 GLE H182 H . 0.000 GLE H191 H . 0.000 GLE H192 H . 0.000 GLE H201 H . 0.000 GLE H202 H . 0.000 GLE H203 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLE C1 O1 single GLE C1 C2 single GLE C1 H11 single GLE C1 H12 single GLE O1 C11 single GLE C2 O2 single GLE C2 C3 single GLE C2 H2 single GLE O2 P2 single GLE C3 O3 single GLE C3 H31 single GLE C3 H32 single GLE O3 C31 single GLE C31 C32 single GLE C31 H311 single GLE C31 H312 single GLE C32 F32 single GLE C32 F31 single GLE C32 F33 single GLE P2 O22 single GLE P2 O23 single GLE P2 O21 double GLE O22 HO2 single GLE C2P O23 single GLE C2P H2P1 single GLE C2P H2P2 single GLE C2P H2P3 single GLE C11 C12 single GLE C11 H111 single GLE C11 H112 single GLE C12 C13 single GLE C12 H121 single GLE C12 H122 single GLE C13 C14 single GLE C13 H131 single GLE C13 H132 single GLE C14 C15 single GLE C14 H141 single GLE C14 H142 single GLE C15 C16 single GLE C15 H151 single GLE C15 H152 single GLE C16 C17 single GLE C16 H161 single GLE C16 H162 single GLE C17 C18 single GLE C17 H171 single GLE C17 H172 single GLE C18 C19 single GLE C18 H181 single GLE C18 H182 single GLE C19 C20 single GLE C19 H191 single GLE C19 H192 single GLE C20 H201 single GLE C20 H202 single GLE C20 H203 single # data_comp_GLF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLF C1 C . 0.000 GLF C2 C . 0.000 GLF C3 C . 0.000 GLF C4 C . 0.000 GLF C5 C . 0.000 GLF C6 C . 0.000 GLF F1 F . 0.000 GLF O2 O . 0.000 GLF O3 O . 0.000 GLF O4 O . 0.000 GLF O5 O . 0.000 GLF O6 O . 0.000 GLF H1 H . 0.000 GLF H2 H . 0.000 GLF H3 H . 0.000 GLF H4 H . 0.000 GLF H5 H . 0.000 GLF H61 H . 0.000 GLF H62 H . 0.000 GLF HO2 H . 0.000 GLF HO3 H . 0.000 GLF HO4 H . 0.000 GLF HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLF C1 C2 single GLF C1 F1 single GLF C1 O5 single GLF C1 H1 single GLF C2 C3 single GLF C2 O2 single GLF C2 H2 single GLF C3 C4 single GLF C3 O3 single GLF C3 H3 single GLF C4 C5 single GLF C4 O4 single GLF C4 H4 single GLF C5 C6 single GLF C5 O5 single GLF C5 H5 single GLF C6 O6 single GLF C6 H61 single GLF C6 H62 single GLF O2 HO2 single GLF O3 HO3 single GLF O4 HO4 single GLF O6 HO6 single # data_comp_GLI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLI N N . 0.000 GLI CA1 C . 0.000 GLI CB1 C . 0.000 GLI C1 C . 0.000 GLI O1 O . 0.000 GLI N2 N . 0.000 GLI CA2 C . 0.000 GLI CB2 C . 0.000 GLI C2 C . 0.000 GLI O2 O . 0.000 GLI N3 N . 0.000 GLI CA3 C . 0.000 GLI CB3 C . 0.000 GLI CG3 C . 0.000 GLI CD31 C . 0.000 GLI CD32 C . 0.000 GLI CE31 C . 0.000 GLI CE32 C . 0.000 GLI CZ3 C . 0.000 GLI C3 C . 0.000 GLI O3 O . 0.000 GLI CX4 C . 0.000 GLI CA4 C . 0.000 GLI C4 C . 0.000 GLI O4 O . 0.000 GLI N5 N . 0.000 GLI CA5 C . 0.000 GLI CB5 C . 0.000 GLI CG51 C . 0.000 GLI CG52 C . 0.000 GLI C5 C . 0.000 GLI O5 O . 0.000 GLI N6 N . 0.000 GLI CA6 C . 0.000 GLI CB6 C . 0.000 GLI CG61 C . 0.000 GLI CG62 C . 0.000 GLI C6 C . 0.000 GLI O6 O . 0.000 GLI OM6 O . 0.000 GLI CM6 C . 0.000 GLI HN1 H . 0.000 GLI HN2 H . 0.000 GLI HA1 H . 0.000 GLI HB11 H . 0.000 GLI HB12 H . 0.000 GLI HB13 H . 0.000 GLI H_N2 H . 0.000 GLI HA2 H . 0.000 GLI HB21 H . 0.000 GLI HB22 H . 0.000 GLI HB23 H . 0.000 GLI HN3 H . 0.000 GLI HA3 H . 0.000 GLI HB31 H . 0.000 GLI HB32 H . 0.000 GLI HD31 H . 0.000 GLI HD32 H . 0.000 GLI HE31 H . 0.000 GLI HE32 H . 0.000 GLI HZ3 H . 0.000 GLI H3 H . 0.000 GLI HO3 H . 0.000 GLI HX41 H . 0.000 GLI HX42 H . 0.000 GLI HA41 H . 0.000 GLI HA42 H . 0.000 GLI HN5 H . 0.000 GLI HA5 H . 0.000 GLI HB5 H . 0.000 GLI H511 H . 0.000 GLI H512 H . 0.000 GLI H513 H . 0.000 GLI H521 H . 0.000 GLI H522 H . 0.000 GLI H523 H . 0.000 GLI HN6 H . 0.000 GLI HA6 H . 0.000 GLI HB6 H . 0.000 GLI H611 H . 0.000 GLI H612 H . 0.000 GLI H613 H . 0.000 GLI H621 H . 0.000 GLI H622 H . 0.000 GLI H623 H . 0.000 GLI HM61 H . 0.000 GLI HM62 H . 0.000 GLI HM63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLI N CA1 single GLI N HN1 single GLI N HN2 single GLI CA1 CB1 single GLI CA1 C1 single GLI CA1 HA1 single GLI CB1 HB11 single GLI CB1 HB12 single GLI CB1 HB13 single GLI C1 O1 double GLI C1 N2 single GLI N2 CA2 single GLI N2 H_N2 single GLI CA2 CB2 single GLI CA2 C2 single GLI CA2 HA2 single GLI CB2 HB21 single GLI CB2 HB22 single GLI CB2 HB23 single GLI C2 O2 double GLI C2 N3 single GLI N3 CA3 single GLI N3 HN3 single GLI CA3 CB3 single GLI CA3 C3 single GLI CA3 HA3 single GLI CB3 CG3 single GLI CB3 HB31 single GLI CB3 HB32 single GLI CG3 CD31 double GLI CG3 CD32 single GLI CD31 CE31 single GLI CD31 HD31 single GLI CD32 CE32 double GLI CD32 HD32 single GLI CE31 CZ3 double GLI CE31 HE31 single GLI CE32 CZ3 single GLI CE32 HE32 single GLI CZ3 HZ3 single GLI C3 O3 single GLI C3 CX4 single GLI C3 H3 single GLI O3 HO3 single GLI CX4 CA4 single GLI CX4 HX41 single GLI CX4 HX42 single GLI CA4 C4 single GLI CA4 HA41 single GLI CA4 HA42 single GLI C4 O4 double GLI C4 N5 single GLI N5 CA5 single GLI N5 HN5 single GLI CA5 CB5 single GLI CA5 C5 single GLI CA5 HA5 single GLI CB5 CG51 single GLI CB5 CG52 single GLI CB5 HB5 single GLI CG51 H511 single GLI CG51 H512 single GLI CG51 H513 single GLI CG52 H521 single GLI CG52 H522 single GLI CG52 H523 single GLI C5 O5 double GLI C5 N6 single GLI N6 CA6 single GLI N6 HN6 single GLI CA6 CB6 single GLI CA6 C6 single GLI CA6 HA6 single GLI CB6 CG61 single GLI CB6 CG62 single GLI CB6 HB6 single GLI CG61 H611 single GLI CG61 H612 single GLI CG61 H613 single GLI CG62 H621 single GLI CG62 H622 single GLI CG62 H623 single GLI C6 O6 double GLI C6 OM6 single GLI OM6 CM6 single GLI CM6 HM61 single GLI CM6 HM62 single GLI CM6 HM63 single # data_comp_GLL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLL C1 C . 0.000 GLL O1 O . 0.000 GLL N1 N . 0.000 GLL N2 N . 0.000 GLL C2 C . 0.000 GLL C3 C . 0.000 GLL 'N1'' N . 0.000 GLL 'N2'' N . 0.000 GLL 'C1'' C . 0.000 GLL 'O1'' O . 0.000 GLL HN1 H . 0.000 GLL HN2 H . 0.000 GLL H2 H . 0.000 GLL H3 H . 0.000 GLL 'HN1'' H . 0.000 GLL 'HN2'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLL C1 N1 single GLL C1 N2 single GLL C1 O1 double GLL N1 C2 single GLL N1 HN1 single GLL N2 C3 single GLL N2 HN2 single GLL C2 'N1'' single GLL C2 C3 single GLL C2 H2 single GLL C3 'N2'' single GLL C3 H3 single GLL 'N1'' 'C1'' single GLL 'N1'' 'HN1'' single GLL 'N2'' 'C1'' single GLL 'N2'' 'HN2'' single GLL 'C1'' 'O1'' double # data_comp_GLM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLM N N . 0.000 GLM CA C . 0.000 GLM C C . 0.000 GLM O O . 0.000 GLM CM C . 0.000 GLM HN1 H . 0.000 GLM HN2 H . 0.000 GLM HA1 H . 0.000 GLM HA2 H . 0.000 GLM HM1 H . 0.000 GLM HM2 H . 0.000 GLM HM3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLM N CA single GLM N HN1 single GLM N HN2 single GLM CA C single GLM CA HA1 single GLM CA HA2 single GLM C O double GLM C CM single GLM CM HM1 single GLM CM HM2 single GLM CM HM3 single # data_comp_GLO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLO C1 C . 0.000 GLO C2 C . 0.000 GLO C3 C . 0.000 GLO C4 C . 0.000 GLO C5 C . 0.000 GLO C6 C . 0.000 GLO O1 O . 0.000 GLO O2 O . 0.000 GLO O3 O . 0.000 GLO O4 O . 0.000 GLO O5 O . 0.000 GLO O6 O . 0.000 GLO H1 H . 0.000 GLO H2 H . 0.000 GLO H3 H . 0.000 GLO H4 H . 0.000 GLO H5 H . 0.000 GLO H61 H . 0.000 GLO H62 H . 0.000 GLO HO2 H . 0.000 GLO HO3 H . 0.000 GLO HO4 H . 0.000 GLO HO5 H . 0.000 GLO HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLO C1 C2 single GLO C1 O1 double GLO C1 H1 single GLO C2 C3 single GLO C2 O2 single GLO C2 H2 single GLO C3 C4 single GLO C3 O3 single GLO C3 H3 single GLO C4 C5 single GLO C4 O4 single GLO C4 H4 single GLO C5 C6 single GLO C5 O5 single GLO C5 H5 single GLO C6 O6 single GLO C6 H61 single GLO C6 H62 single GLO O2 HO2 single GLO O3 HO3 single GLO O4 HO4 single GLO O5 HO5 single GLO O6 HO6 single # data_comp_GLP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLP C1 C . 0.000 GLP C2 C . 0.000 GLP C3 C . 0.000 GLP C4 C . 0.000 GLP C5 C . 0.000 GLP C6 C . 0.000 GLP O1 O . 0.000 GLP N2 N . 0.000 GLP O3 O . 0.000 GLP O4 O . 0.000 GLP O5 O . 0.000 GLP O6 O . 0.000 GLP P P . 0.000 GLP O1P O . 0.000 GLP O2P O . 0.000 GLP O3P O . 0.000 GLP H1 H . 0.000 GLP H2 H . 0.000 GLP H3 H . 0.000 GLP H4 H . 0.000 GLP H5 H . 0.000 GLP H61 H . 0.000 GLP H62 H . 0.000 GLP HO1 H . 0.000 GLP HN21 H . 0.000 GLP HN22 H . 0.000 GLP HO3 H . 0.000 GLP HO4 H . 0.000 GLP HOP2 H . 0.000 GLP HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLP C1 C2 single GLP C1 O1 single GLP C1 O5 single GLP C1 H1 single GLP C2 C3 single GLP C2 N2 single GLP C2 H2 single GLP C3 C4 single GLP C3 O3 single GLP C3 H3 single GLP C4 C5 single GLP C4 O4 single GLP C4 H4 single GLP C5 C6 single GLP C5 O5 single GLP C5 H5 single GLP C6 O6 single GLP C6 H61 single GLP C6 H62 single GLP O1 HO1 single GLP N2 HN21 single GLP N2 HN22 single GLP O3 HO3 single GLP O4 HO4 single GLP O6 P single GLP P O1P double GLP P O2P single GLP P O3P single GLP O2P HOP2 single GLP O3P HOP3 single # data_comp_GLS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLS C1 C . 0.000 GLS C2 C . 0.000 GLS O2 O . 0.000 GLS C3 C . 0.000 GLS O3 O . 0.000 GLS C4 C . 0.000 GLS O4 O . 0.000 GLS C5 C . 0.000 GLS C6 C . 0.000 GLS O6 O . 0.000 GLS O5 O . 0.000 GLS N2 N . 0.000 GLS C8 C . 0.000 GLS O8 O . 0.000 GLS N1 N . 0.000 GLS C7 C . 0.000 GLS O7 O . 0.000 GLS H2 H . 0.000 GLS HO2 H . 0.000 GLS H3 H . 0.000 GLS HO3 H . 0.000 GLS H4 H . 0.000 GLS HO4 H . 0.000 GLS H5 H . 0.000 GLS H61 H . 0.000 GLS H62 H . 0.000 GLS HO6 H . 0.000 GLS HN2 H . 0.000 GLS HN1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLS C1 C2 single GLS C1 O5 single GLS C1 N2 single GLS C1 C7 single GLS C2 O2 single GLS C2 C3 single GLS C2 H2 single GLS O2 HO2 single GLS C3 O3 single GLS C3 C4 single GLS C3 H3 single GLS O3 HO3 single GLS C4 O4 single GLS C4 C5 single GLS C4 H4 single GLS O4 HO4 single GLS C5 C6 single GLS C5 O5 single GLS C5 H5 single GLS C6 O6 single GLS C6 H61 single GLS C6 H62 single GLS O6 HO6 single GLS N2 C8 single GLS N2 HN2 single GLS C8 O8 double GLS C8 N1 single GLS N1 C7 single GLS N1 HN1 single GLS C7 O7 double # data_comp_GLT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLT C1 C . 0.000 GLT C2 C . 0.000 GLT C3 C . 0.000 GLT C4 C . 0.000 GLT C5 C . 0.000 GLT C6 C . 0.000 GLT S5 S . 0.000 GLT O1 O . 0.000 GLT O2 O . 0.000 GLT O3 O . 0.000 GLT O4 O . 0.000 GLT O6 O . 0.000 GLT H1 H . 0.000 GLT H2 H . 0.000 GLT H3 H . 0.000 GLT H4 H . 0.000 GLT H5 H . 0.000 GLT H61 H . 0.000 GLT H62 H . 0.000 GLT HO1 H . 0.000 GLT HO2 H . 0.000 GLT HO3 H . 0.000 GLT HO4 H . 0.000 GLT HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLT C1 C2 single GLT C1 S5 single GLT C1 O1 single GLT C1 H1 single GLT C2 C3 single GLT C2 O2 single GLT C2 H2 single GLT C3 C4 single GLT C3 O3 single GLT C3 H3 single GLT C4 C5 single GLT C4 O4 single GLT C4 H4 single GLT C5 C6 single GLT C5 S5 single GLT C5 H5 single GLT C6 O6 single GLT C6 H61 single GLT C6 H62 single GLT O1 HO1 single GLT O2 HO2 single GLT O3 HO3 single GLT O4 HO4 single GLT O6 HO6 single # data_comp_GLV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLV C1 C . 0.000 GLV O1 O . 0.000 GLV C2 C . 0.000 GLV O2 O . 0.000 GLV O3 O . 0.000 GLV HO3 H . 0.000 GLV H1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLV C1 O1 double GLV C1 C2 single GLV C1 H1 single GLV C2 O2 double GLV C2 O3 single GLV O3 HO3 single # data_comp_GLX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLX N N . 0.000 GLX CA C . 0.000 GLX C C . 0.000 GLX O O . 0.000 GLX CB C . 0.000 GLX CG C . 0.000 GLX CD C . 0.000 GLX AE1 N . 0.000 GLX AE2 N . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLX N CA single GLX CA C single GLX CA CB single GLX C O single GLX CB CG single GLX CG CD single GLX CD AE1 single GLX CD AE2 single # data_comp_GLZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLZ N N . 0.000 GLZ CA C . 0.000 GLZ C C . 0.000 GLZ O O . 0.000 GLZ H H . 0.000 GLZ HN2 H . 0.000 GLZ HA1 H . 0.000 GLZ HA2 H . 0.000 GLZ HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GLZ N CA single GLZ N H single GLZ N HN2 single GLZ CA C single GLZ CA HA1 single GLZ CA HA2 single GLZ C O double GLZ C HXT single # data_comp_GM1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GM1 C1 C . 0.000 GM1 N1 N . 0.000 GM1 O1 O . 0.000 GM1 C2 C . 0.000 GM1 N2 N . 0.000 GM1 HN11 H . 0.000 GM1 HN12 H . 0.000 GM1 H21 H . 0.000 GM1 H22 H . 0.000 GM1 HN21 H . 0.000 GM1 HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GM1 C1 O1 double GM1 C1 N1 single GM1 C1 C2 single GM1 N1 HN11 single GM1 N1 HN12 single GM1 C2 N2 single GM1 C2 H21 single GM1 C2 H22 single GM1 N2 HN21 single GM1 N2 HN22 single # data_comp_GMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GMA N N . 0.000 GMA CA C . 0.000 GMA C C . 0.000 GMA O O . 0.000 GMA CB C . 0.000 GMA CG C . 0.000 GMA CD C . 0.000 GMA OE1 O . 0.000 GMA OE2 O . 0.000 GMA N2 N . 0.000 GMA H H . 0.000 GMA HN2 H . 0.000 GMA HA H . 0.000 GMA HB1 H . 0.000 GMA HB2 H . 0.000 GMA HG1 H . 0.000 GMA HG2 H . 0.000 GMA HO2 H . 0.000 GMA HN22 H . 0.000 GMA HN21 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GMA N CA single GMA N H single GMA N HN2 single GMA CA C single GMA CA CB single GMA CA HA single GMA C O double GMA C N2 single GMA CB CG single GMA CB HB1 single GMA CB HB2 single GMA CG CD single GMA CG HG1 single GMA CG HG2 single GMA CD OE1 double GMA CD OE2 single GMA OE2 HO2 single GMA N2 HN22 single GMA N2 HN21 single # data_comp_GMH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GMH C1 C . 0.000 GMH C2 C . 0.000 GMH C3 C . 0.000 GMH C4 C . 0.000 GMH C5 C . 0.000 GMH C6 C . 0.000 GMH C7 C . 0.000 GMH O1 O . 0.000 GMH O2 O . 0.000 GMH O3 O . 0.000 GMH O4 O . 0.000 GMH O5 O . 0.000 GMH O6 O . 0.000 GMH O7 O . 0.000 GMH H1 H . 0.000 GMH HO1 H . 0.000 GMH H2 H . 0.000 GMH HO2 H . 0.000 GMH H3 H . 0.000 GMH HO3 H . 0.000 GMH H4 H . 0.000 GMH HO4 H . 0.000 GMH H5 H . 0.000 GMH H6 H . 0.000 GMH HO6 H . 0.000 GMH H71 H . 0.000 GMH H72 H . 0.000 GMH HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GMH C1 C2 single GMH C1 O5 single GMH C1 O1 single GMH C1 H1 single GMH C2 C3 single GMH C2 O2 single GMH C2 H2 single GMH C3 C4 single GMH C3 O3 single GMH C3 H3 single GMH C4 C5 single GMH C4 O4 single GMH C4 H4 single GMH C5 C6 single GMH C5 O5 single GMH C5 H5 single GMH C6 C7 single GMH C6 O6 single GMH C6 H6 single GMH C7 O7 single GMH C7 H71 single GMH C7 H72 single GMH O1 HO1 single GMH O2 HO2 single GMH O3 HO3 single GMH O4 HO4 single GMH O6 HO6 single GMH O7 HO7 single # data_comp_GMY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GMY C1 C . 0.000 GMY C2 C . 0.000 GMY C3 C . 0.000 GMY C4 C . 0.000 GMY C5 C . 0.000 GMY C6 C . 0.000 GMY C7 C . 0.000 GMY C8 C . 0.000 GMY C9 C . 0.000 GMY C10 C . 0.000 GMY C11 C . 0.000 GMY C12 C . 0.000 GMY C13 C . 0.000 GMY C14 C . 0.000 GMY C15 C . 0.000 GMY C16 C . 0.000 GMY C17 C . 0.000 GMY C18 C . 0.000 GMY C19 C . 0.000 GMY C20 C . 0.000 GMY C21 C . 0.000 GMY N22 N . 0.000 GMY O23 O . 0.000 GMY O24 O . 0.000 GMY O25 O . 0.000 GMY C26 C . 0.000 GMY C27 C . 0.000 GMY O28 O . 0.000 GMY C29 C . 0.000 GMY O30 O . 0.000 GMY C31 C . 0.000 GMY C32 C . 0.000 GMY O33 O . 0.000 GMY C34 C . 0.000 GMY O35 O . 0.000 GMY N36 N . 0.000 GMY O37 O . 0.000 GMY C38 C . 0.000 GMY C39 C . 0.000 GMY O40 O . 0.000 GMY H4 H . 0.000 GMY H71 H . 0.000 GMY H72 H . 0.000 GMY H8 H . 0.000 GMY H91 H . 0.000 GMY H92 H . 0.000 GMY H10 H . 0.000 GMY H11 H . 0.000 GMY H12 H . 0.000 GMY H13 H . 0.000 GMY H15 H . 0.000 GMY H16 H . 0.000 GMY H17 H . 0.000 GMY H18 H . 0.000 GMY H19 H . 0.000 GMY HN2 H . 0.000 GMY H261 H . 0.000 GMY H262 H . 0.000 GMY H263 H . 0.000 GMY H271 H . 0.000 GMY H272 H . 0.000 GMY H273 H . 0.000 GMY H291 H . 0.000 GMY H292 H . 0.000 GMY H293 H . 0.000 GMY HO0 H . 0.000 GMY H311 H . 0.000 GMY H312 H . 0.000 GMY H313 H . 0.000 GMY H321 H . 0.000 GMY H322 H . 0.000 GMY H323 H . 0.000 GMY HN61 H . 0.000 GMY HN62 H . 0.000 GMY H381 H . 0.000 GMY H382 H . 0.000 GMY H383 H . 0.000 GMY H391 H . 0.000 GMY H392 H . 0.000 GMY H393 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GMY C1 C2 single GMY C1 C6 double GMY C1 C7 single GMY C2 C3 single GMY C2 O23 double GMY C3 C4 double GMY C3 N22 single GMY C4 C5 single GMY C4 H4 single GMY C5 C6 single GMY C5 O24 double GMY C6 O25 single GMY C7 C8 single GMY C7 H71 single GMY C7 H72 single GMY C8 C9 single GMY C8 C27 single GMY C8 H8 single GMY C9 C10 single GMY C9 H91 single GMY C9 H92 single GMY C10 C11 single GMY C10 O28 single GMY C10 H10 single GMY C11 C12 single GMY C11 O30 single GMY C11 H11 single GMY C12 C13 single GMY C12 C31 single GMY C12 H12 single GMY C13 C14 double GMY C13 H13 single GMY C14 C15 single GMY C14 C32 single GMY C15 C16 single GMY C15 O33 single GMY C15 H15 single GMY C16 C17 single GMY C16 O37 single GMY C16 H16 single GMY C17 C18 double GMY C17 H17 single GMY C18 C19 single GMY C18 H18 single GMY C19 C20 double GMY C19 H19 single GMY C20 C21 single GMY C20 C39 single GMY C21 N22 single GMY C21 O40 double GMY N22 HN2 single GMY O25 C26 single GMY C26 H261 single GMY C26 H262 single GMY C26 H263 single GMY C27 H271 single GMY C27 H272 single GMY C27 H273 single GMY O28 C29 single GMY C29 H291 single GMY C29 H292 single GMY C29 H293 single GMY O30 HO0 single GMY C31 H311 single GMY C31 H312 single GMY C31 H313 single GMY C32 H321 single GMY C32 H322 single GMY C32 H323 single GMY O33 C34 single GMY C34 O35 double GMY C34 N36 single GMY N36 HN61 single GMY N36 HN62 single GMY O37 C38 single GMY C38 H381 single GMY C38 H382 single GMY C38 H383 single GMY C39 H391 single GMY C39 H392 single GMY C39 H393 single # data_comp_GN7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GN7 P P . 0.000 GN7 O1P O . 0.000 GN7 O2P O . 0.000 GN7 O3P O . 0.000 GN7 O5* O . 0.000 GN7 C5* C . 0.000 GN7 C4* C . 0.000 GN7 O4* O . 0.000 GN7 C3* C . 0.000 GN7 O3* O . 0.000 GN7 C2* C . 0.000 GN7 C1* C . 0.000 GN7 N9 N . 0.000 GN7 C8 C . 0.000 GN7 N7 N . 0.000 GN7 C5 C . 0.000 GN7 C6 C . 0.000 GN7 O6 O . 0.000 GN7 N1 N . 0.000 GN7 C2 C . 0.000 GN7 N2 N . 0.000 GN7 N3 N . 0.000 GN7 C4 C . 0.000 GN7 HOP3 H . 0.000 GN7 HOP2 H . 0.000 GN7 H1* H . 0.000 GN7 H2*1 H . 0.000 GN7 H2*2 H . 0.000 GN7 H3* H . 0.000 GN7 H4* H . 0.000 GN7 HO3* H . 0.000 GN7 H5*1 H . 0.000 GN7 H5*2 H . 0.000 GN7 H8 H . 0.000 GN7 HN1 H . 0.000 GN7 HN21 H . 0.000 GN7 HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GN7 P O1P double GN7 P O2P single GN7 P O3P single GN7 P O5* single GN7 O2P HOP2 single GN7 O3P HOP3 single GN7 O5* C5* single GN7 C5* C4* single GN7 C5* H5*1 single GN7 C5* H5*2 single GN7 C4* O4* single GN7 C4* C3* single GN7 C4* H4* single GN7 O4* C1* single GN7 C3* O3* single GN7 C3* C2* single GN7 C3* H3* single GN7 O3* HO3* single GN7 C2* C1* single GN7 C2* H2*1 single GN7 C2* H2*2 single GN7 C1* N7 single GN7 C1* H1* single GN7 N9 C8 double GN7 N9 C4 single GN7 C8 N7 single GN7 C8 H8 single GN7 N7 C5 single GN7 C5 C6 single GN7 C5 C4 double GN7 C6 O6 double GN7 C6 N1 single GN7 N1 C2 single GN7 N1 HN1 single GN7 C2 N2 single GN7 C2 N3 double GN7 N2 HN21 single GN7 N2 HN22 single GN7 N3 C4 single # data_comp_GNA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GNA C1 C . 0.000 GNA C2 C . 0.000 GNA C3 C . 0.000 GNA C4 C . 0.000 GNA C5 C . 0.000 GNA C6 C . 0.000 GNA C7 C . 0.000 GNA C8 C . 0.000 GNA C9 C . 0.000 GNA C10 C . 0.000 GNA C11 C . 0.000 GNA N5 N . 0.000 GNA N4 N . 0.000 GNA C12 C . 0.000 GNA N6 N . 0.000 GNA N7 N . 0.000 GNA O1A O . 0.000 GNA O1B O . 0.000 GNA O6 O . 0.000 GNA O7 O . 0.000 GNA O8 O . 0.000 GNA O9 O . 0.000 GNA O10 O . 0.000 GNA H31 H . 0.000 GNA H32 H . 0.000 GNA H2 H . 0.000 GNA H4 H . 0.000 GNA H5 H . 0.000 GNA H6 H . 0.000 GNA H7 H . 0.000 GNA H8 H . 0.000 GNA H91 H . 0.000 GNA H92 H . 0.000 GNA H111 H . 0.000 GNA H112 H . 0.000 GNA H113 H . 0.000 GNA HN5 H . 0.000 GNA HOB1 H . 0.000 GNA HO7 H . 0.000 GNA HO8 H . 0.000 GNA HO9 H . 0.000 GNA HN4 H . 0.000 GNA HN6 H . 0.000 GNA HN71 H . 0.000 GNA HN72 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GNA C1 C2 single GNA C1 O1A double GNA C1 O1B single GNA C2 C3 single GNA C2 O6 single GNA C2 H2 single GNA C3 C4 single GNA C3 H31 single GNA C3 H32 single GNA C4 C5 single GNA C4 N4 single GNA C4 H4 single GNA C5 C6 single GNA C5 N5 single GNA C5 H5 single GNA C6 C7 single GNA C6 O6 single GNA C6 H6 single GNA C7 C8 single GNA C7 O7 single GNA C7 H7 single GNA C8 C9 single GNA C8 O8 single GNA C8 H8 single GNA C9 O9 single GNA C9 H91 single GNA C9 H92 single GNA C10 C11 single GNA C10 N5 single GNA C10 O10 double GNA C11 H111 single GNA C11 H112 single GNA C11 H113 single GNA N5 HN5 single GNA N4 C12 single GNA N4 HN4 single GNA C12 N6 double GNA C12 N7 single GNA N6 HN6 single GNA N7 HN71 single GNA N7 HN72 single GNA O1B HOB1 single GNA O7 HO7 single GNA O8 HO8 single GNA O9 HO9 single # data_comp_GNB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GNB C C . 0.000 GNB OT1 O . 0.000 GNB OT2 O . 0.000 GNB N N . 0.000 GNB CA C . 0.000 GNB CB C . 0.000 GNB CB2 C . 0.000 GNB SG2 S . 0.000 GNB CG C . 0.000 GNB CD C . 0.000 GNB OE O . 0.000 GNB N2 N . 0.000 GNB CA2 C . 0.000 GNB C2 C . 0.000 GNB O2 O . 0.000 GNB N3 N . 0.000 GNB CA3 C . 0.000 GNB C3 C . 0.000 GNB O31 O . 0.000 GNB O32 O . 0.000 GNB CD2 C . 0.000 GNB OZ1 O . 0.000 GNB CG2 C . 0.000 GNB CL1 C . 0.000 GNB CL2 C . 0.000 GNB CM1 C . 0.000 GNB CM2 C . 0.000 GNB CZ C . 0.000 GNB OH1 O . 0.000 GNB CH C . 0.000 GNB N7 N . 0.000 GNB O8 O . 0.000 GNB O9 O . 0.000 GNB HM1 H . 0.000 GNB HM2 H . 0.000 GNB HL1 H . 0.000 GNB HL2 H . 0.000 GNB HOZ1 H . 0.000 GNB HB21 H . 0.000 GNB HB22 H . 0.000 GNB HN21 H . 0.000 GNB HG1 H . 0.000 GNB HG2 H . 0.000 GNB HB1 H . 0.000 GNB HB2 H . 0.000 GNB HA1 H . 0.000 GNB NH11 H . 0.000 GNB NH12 H . 0.000 GNB HOT1 H . 0.000 GNB HO31 H . 0.000 GNB HA31 H . 0.000 GNB HA32 H . 0.000 GNB HN3 H . 0.000 GNB HD2 H . 0.000 GNB HA2 H . 0.000 GNB HC1 H . 0.000 GNB HC2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GNB C OT1 single GNB C OT2 double GNB C CA single GNB OT1 HOT1 single GNB N CA single GNB N NH11 single GNB N NH12 single GNB CA CB single GNB CA HA1 single GNB CB CG single GNB CB HB1 single GNB CB HB2 single GNB CB2 SG2 single GNB CB2 CA2 single GNB CB2 HB21 single GNB CB2 HB22 single GNB SG2 CD2 single GNB CG CD single GNB CG HG1 single GNB CG HG2 single GNB CD OE double GNB CD N2 single GNB N2 CA2 single GNB N2 HN21 single GNB CA2 C2 single GNB CA2 HA2 single GNB C2 O2 double GNB C2 N3 single GNB N3 CA3 single GNB N3 HN3 single GNB CA3 C3 single GNB CA3 HA31 single GNB CA3 HA32 single GNB C3 O31 double GNB C3 O32 single GNB O32 HO31 single GNB CD2 OZ1 single GNB CD2 HD2 single GNB CD2 OH1 single GNB OZ1 HOZ1 single GNB CG2 CL1 double GNB CG2 CL2 single GNB CG2 CH single GNB CL1 CM1 single GNB CL1 HL1 single GNB CL2 CM2 double GNB CL2 HL2 single GNB CM1 CZ double GNB CM1 HM1 single GNB CM2 CZ single GNB CM2 HM2 single GNB CZ N7 single GNB OH1 CH single GNB CH HC1 single GNB CH HC2 single GNB N7 O8 double GNB N7 O9 double # data_comp_GNH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GNH N3B N . 0.000 GNH PB P . 0.000 GNH O1B O . 0.000 GNH O2B O . 0.000 GNH O3A O . 0.000 GNH PA P . 0.000 GNH O1A O . 0.000 GNH O2A O . 0.000 GNH O5* O . 0.000 GNH C5* C . 0.000 GNH C4* C . 0.000 GNH O4* O . 0.000 GNH C3* C . 0.000 GNH O3* O . 0.000 GNH C2* C . 0.000 GNH O2* O . 0.000 GNH C1* C . 0.000 GNH N9 N . 0.000 GNH C8 C . 0.000 GNH N7 N . 0.000 GNH C5 C . 0.000 GNH C6 C . 0.000 GNH O6 O . 0.000 GNH N1 N . 0.000 GNH C2 C . 0.000 GNH N2 N . 0.000 GNH N3 N . 0.000 GNH C4 C . 0.000 GNH HN21 H . 0.000 GNH HN22 H . 0.000 GNH HN1 H . 0.000 GNH H8 H . 0.000 GNH H1* H . 0.000 GNH H2* H . 0.000 GNH HO2* H . 0.000 GNH H3* H . 0.000 GNH HO3* H . 0.000 GNH H4* H . 0.000 GNH H5*2 H . 0.000 GNH H5*1 H . 0.000 GNH HOA2 H . 0.000 GNH HOB2 H . 0.000 GNH HN31 H . 0.000 GNH HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GNH N3B PB single GNH N3B HN31 single GNH N3B HN32 single GNH PB O1B double GNH PB O2B single GNH PB O3A single GNH O2B HOB2 single GNH O3A PA single GNH PA O1A double GNH PA O2A single GNH PA O5* single GNH O2A HOA2 single GNH O5* C5* single GNH C5* C4* single GNH C5* H5*1 single GNH C5* H5*2 single GNH C4* O4* single GNH C4* C3* single GNH C4* H4* single GNH O4* C1* single GNH C3* O3* single GNH C3* C2* single GNH C3* H3* single GNH O3* HO3* single GNH C2* O2* single GNH C2* C1* single GNH C2* H2* single GNH O2* HO2* single GNH C1* N9 single GNH C1* H1* single GNH N9 C8 single GNH N9 C4 single GNH C8 N7 double GNH C8 H8 single GNH N7 C5 single GNH C5 C6 single GNH C5 C4 double GNH C6 O6 double GNH C6 N1 single GNH N1 C2 single GNH N1 HN1 single GNH C2 N2 single GNH C2 N3 double GNH N2 HN21 single GNH N2 HN22 single GNH N3 C4 single # data_comp_GNT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GNT C1 C . 0.000 GNT C2 C . 0.000 GNT C3 C . 0.000 GNT C4 C . 0.000 GNT C41 C . 0.000 GNT C42 C . 0.000 GNT O5 O . 0.000 GNT C6 C . 0.000 GNT C7 C . 0.000 GNT C8 C . 0.000 GNT C9 C . 0.000 GNT N10 N . 0.000 GNT C11 C . 0.000 GNT C12 C . 0.000 GNT C13 C . 0.000 GNT C14 C . 0.000 GNT C15 C . 0.000 GNT C16 C . 0.000 GNT O17 O . 0.000 GNT O18 O . 0.000 GNT C19 C . 0.000 GNT H1 H . 0.000 GNT H2 H . 0.000 GNT H3 H . 0.000 GNT H18 H . 0.000 GNT H41 H . 0.000 GNT H42 H . 0.000 GNT H_41 H . 0.000 GNT H121 H . 0.000 GNT H122 H . 0.000 GNT H111 H . 0.000 GNT H112 H . 0.000 GNT H191 H . 0.000 GNT H192 H . 0.000 GNT H193 H . 0.000 GNT H91 H . 0.000 GNT H92 H . 0.000 GNT H8 H . 0.000 GNT H7 H . 0.000 GNT H161 H . 0.000 GNT H162 H . 0.000 GNT H163 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GNT C1 C2 double GNT C1 C42 single GNT C1 H1 single GNT C2 C3 single GNT C2 H2 single GNT C3 C4 single GNT C3 O18 single GNT C3 H3 single GNT C4 C41 single GNT C4 H41 single GNT C4 H42 single GNT C41 C42 single GNT C41 O5 single GNT C41 H_41 single GNT C42 C12 single GNT C42 C14 single GNT O5 C13 single GNT C6 C7 double GNT C6 C13 single GNT C6 O17 single GNT C7 C8 single GNT C7 H7 single GNT C8 C15 double GNT C8 H8 single GNT C9 N10 single GNT C9 C15 single GNT C9 H91 single GNT C9 H92 single GNT N10 C11 single GNT N10 C19 single GNT C11 C12 single GNT C11 H111 single GNT C11 H112 single GNT C12 H121 single GNT C12 H122 single GNT C13 C14 double GNT C14 C15 single GNT C16 O17 single GNT C16 H161 single GNT C16 H162 single GNT C16 H163 single GNT O18 H18 single GNT C19 H191 single GNT C19 H192 single GNT C19 H193 single # data_comp_GP3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GP3 AN9 N . 0.000 GP3 AC8 C . 0.000 GP3 AN7 N . 0.000 GP3 AC5 C . 0.000 GP3 AC6 C . 0.000 GP3 AO6 O . 0.000 GP3 AN1 N . 0.000 GP3 AC2 C . 0.000 GP3 AN2 N . 0.000 GP3 AN3 N . 0.000 GP3 AC4 C . 0.000 GP3 AO5* O . 0.000 GP3 AC5* C . 0.000 GP3 AC4* C . 0.000 GP3 AO4* O . 0.000 GP3 AC3* C . 0.000 GP3 AO3* O . 0.000 GP3 AC2* C . 0.000 GP3 AO2* O . 0.000 GP3 AC1* C . 0.000 GP3 PA P . 0.000 GP3 O1A O . 0.000 GP3 O2A O . 0.000 GP3 O3A O . 0.000 GP3 PB P . 0.000 GP3 O1B O . 0.000 GP3 O2B O . 0.000 GP3 O3B O . 0.000 GP3 PG P . 0.000 GP3 O1G O . 0.000 GP3 O2G O . 0.000 GP3 BO5* O . 0.000 GP3 BC5* C . 0.000 GP3 BC4* C . 0.000 GP3 BO4* O . 0.000 GP3 BC3* C . 0.000 GP3 BO3* O . 0.000 GP3 BC2* C . 0.000 GP3 BO2* O . 0.000 GP3 BC1* C . 0.000 GP3 BN9 N . 0.000 GP3 BC8 C . 0.000 GP3 BN7 N . 0.000 GP3 BC5 C . 0.000 GP3 BC6 C . 0.000 GP3 BO6 O . 0.000 GP3 BN1 N . 0.000 GP3 BC2 C . 0.000 GP3 BN2 N . 0.000 GP3 BN3 N . 0.000 GP3 BC4 C . 0.000 GP3 AH8 H . 0.000 GP3 AH1 H . 0.000 GP3 AH21 H . 0.000 GP3 AH22 H . 0.000 GP3 AH51 H . 0.000 GP3 AH52 H . 0.000 GP3 AH4* H . 0.000 GP3 AHO2 H . 0.000 GP3 AH3* H . 0.000 GP3 AHO3 H . 0.000 GP3 AH2* H . 0.000 GP3 AH1* H . 0.000 GP3 HOA2 H . 0.000 GP3 HOB2 H . 0.000 GP3 HOG2 H . 0.000 GP3 BH8 H . 0.000 GP3 BH1 H . 0.000 GP3 BH21 H . 0.000 GP3 BH22 H . 0.000 GP3 BH51 H . 0.000 GP3 BH52 H . 0.000 GP3 BH4* H . 0.000 GP3 BH3* H . 0.000 GP3 BHO3 H . 0.000 GP3 BH2* H . 0.000 GP3 BHO2 H . 0.000 GP3 BH1* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GP3 AN9 AC1* single GP3 AN9 AC8 single GP3 AN9 AC4 single GP3 AC8 AN7 double GP3 AC8 AH8 single GP3 AN7 AC5 single GP3 AC5 AC6 single GP3 AC5 AC4 double GP3 AC6 AO6 double GP3 AC6 AN1 single GP3 AN1 AC2 single GP3 AN1 AH1 single GP3 AC2 AN2 single GP3 AC2 AN3 double GP3 AN2 AH21 single GP3 AN2 AH22 single GP3 AN3 AC4 single GP3 AO5* AC5* single GP3 AO5* PA single GP3 AC5* AC4* single GP3 AC5* AH51 single GP3 AC5* AH52 single GP3 AC4* AO4* single GP3 AC4* AC3* single GP3 AC4* AH4* single GP3 AO4* AC1* single GP3 AC3* AO3* single GP3 AC3* AC2* single GP3 AC3* AH3* single GP3 AO3* AHO3 single GP3 AC2* AO2* single GP3 AC2* AC1* single GP3 AC2* AH2* single GP3 AO2* AHO2 single GP3 AC1* AH1* single GP3 PA O1A double GP3 PA O2A single GP3 PA O3A single GP3 O2A HOA2 single GP3 O3A PB single GP3 PB O1B double GP3 PB O2B single GP3 PB O3B single GP3 O2B HOB2 single GP3 O3B PG single GP3 PG BO5* single GP3 PG O1G double GP3 PG O2G single GP3 O2G HOG2 single GP3 BO5* BC5* single GP3 BC5* BC4* single GP3 BC5* BH51 single GP3 BC5* BH52 single GP3 BC4* BO4* single GP3 BC4* BC3* single GP3 BC4* BH4* single GP3 BO4* BC1* single GP3 BC3* BO3* single GP3 BC3* BC2* single GP3 BC3* BH3* single GP3 BO3* BHO3 single GP3 BC2* BO2* single GP3 BC2* BC1* single GP3 BC2* BH2* single GP3 BO2* BHO2 single GP3 BC1* BN9 single GP3 BC1* BH1* single GP3 BN9 BC8 single GP3 BN9 BC4 single GP3 BC8 BN7 double GP3 BC8 BH8 single GP3 BN7 BC5 single GP3 BC5 BC6 single GP3 BC5 BC4 double GP3 BC6 BO6 double GP3 BC6 BN1 single GP3 BN1 BC2 single GP3 BN1 BH1 single GP3 BC2 BN2 single GP3 BC2 BN3 double GP3 BN2 BH21 single GP3 BN2 BH22 single GP3 BN3 BC4 single # data_comp_GP6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GP6 N1 N . 0.000 GP6 N2 N . 0.000 GP6 C1 C . 0.000 GP6 C2 C . 0.000 GP6 C3 C . 0.000 GP6 C4 C . 0.000 GP6 C5 C . 0.000 GP6 C6 C . 0.000 GP6 C7 C . 0.000 GP6 N3 N . 0.000 GP6 C8 C . 0.000 GP6 O1 O . 0.000 GP6 N4 N . 0.000 GP6 C9 C . 0.000 GP6 C10 C . 0.000 GP6 C11 C . 0.000 GP6 C12 C . 0.000 GP6 C13 C . 0.000 GP6 C14 C . 0.000 GP6 CL CL . 0.000 GP6 HN1 H . 0.000 GP6 HN21 H . 0.000 GP6 HN22 H . 0.000 GP6 HN3 H . 0.000 GP6 HN4 H . 0.000 GP6 H3 H . 0.000 GP6 H4 H . 0.000 GP6 H6 H . 0.000 GP6 H7 H . 0.000 GP6 H10 H . 0.000 GP6 H11 H . 0.000 GP6 H13 H . 0.000 GP6 H14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GP6 N1 C1 double GP6 N1 HN1 single GP6 N2 C1 single GP6 N2 HN21 single GP6 N2 HN22 single GP6 C1 C2 single GP6 C2 C3 double GP6 C2 C7 single GP6 C3 C4 single GP6 C3 H3 single GP6 C4 C5 double GP6 C4 H4 single GP6 C5 C6 single GP6 C5 N3 single GP6 C6 C7 double GP6 C6 H6 single GP6 C7 H7 single GP6 N3 C8 single GP6 N3 HN3 single GP6 C8 O1 double GP6 C8 N4 single GP6 N4 C9 single GP6 N4 HN4 single GP6 C9 C10 double GP6 C9 C14 single GP6 C10 C11 single GP6 C10 H10 single GP6 C11 C12 double GP6 C11 H11 single GP6 C12 C13 single GP6 C12 CL single GP6 C13 C14 double GP6 C13 H13 single GP6 C14 H14 single # data_comp_GP8 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GP8 N1 N . 0.000 GP8 N2 N . 0.000 GP8 C1 C . 0.000 GP8 C2 C . 0.000 GP8 C3 C . 0.000 GP8 C4 C . 0.000 GP8 C5 C . 0.000 GP8 C6 C . 0.000 GP8 C7 C . 0.000 GP8 N3 N . 0.000 GP8 C8 C . 0.000 GP8 O1 O . 0.000 GP8 N4 N . 0.000 GP8 C9 C . 0.000 GP8 C10 C . 0.000 GP8 C11 C . 0.000 GP8 C12 C . 0.000 GP8 C13 C . 0.000 GP8 C14 C . 0.000 GP8 O2 O . 0.000 GP8 C15 C . 0.000 GP8 C16 C . 0.000 GP8 C17 C . 0.000 GP8 C18 C . 0.000 GP8 C19 C . 0.000 GP8 C20 C . 0.000 GP8 HN11 H . 0.000 GP8 HN12 H . 0.000 GP8 HN2 H . 0.000 GP8 H3 H . 0.000 GP8 H4 H . 0.000 GP8 H6 H . 0.000 GP8 H7 H . 0.000 GP8 HN3 H . 0.000 GP8 HN4 H . 0.000 GP8 H10 H . 0.000 GP8 H11 H . 0.000 GP8 H13 H . 0.000 GP8 H14 H . 0.000 GP8 H16 H . 0.000 GP8 H17 H . 0.000 GP8 H18 H . 0.000 GP8 H19 H . 0.000 GP8 H20 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GP8 N1 C1 single GP8 N1 HN11 single GP8 N1 HN12 single GP8 N2 C1 double GP8 N2 HN2 single GP8 C1 C2 single GP8 C2 C3 double GP8 C2 C7 single GP8 C3 C4 single GP8 C3 H3 single GP8 C4 C5 double GP8 C4 H4 single GP8 C5 C6 single GP8 C5 N3 single GP8 C6 C7 double GP8 C6 H6 single GP8 C7 H7 single GP8 N3 C8 single GP8 N3 HN3 single GP8 C8 O1 double GP8 C8 N4 single GP8 N4 C9 single GP8 N4 HN4 single GP8 C9 C10 double GP8 C9 C14 single GP8 C10 C11 single GP8 C10 H10 single GP8 C11 C12 double GP8 C11 H11 single GP8 C12 C13 single GP8 C12 O2 single GP8 C13 C14 double GP8 C13 H13 single GP8 C14 H14 single GP8 O2 C15 single GP8 C15 C16 double GP8 C15 C20 single GP8 C16 C17 single GP8 C16 H16 single GP8 C17 C18 double GP8 C17 H17 single GP8 C18 C19 single GP8 C18 H18 single GP8 C19 C20 double GP8 C19 H19 single GP8 C20 H20 single # data_comp_GPC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPC GN1 N . 0.000 GPC GC2 C . 0.000 GPC GN2 N . 0.000 GPC GN3 N . 0.000 GPC GC4 C . 0.000 GPC GC5 C . 0.000 GPC GC6 C . 0.000 GPC GO6 O . 0.000 GPC GN7 N . 0.000 GPC GC8 C . 0.000 GPC GN9 N . 0.000 GPC GC1* C . 0.000 GPC GC2* C . 0.000 GPC GF2* F . 0.000 GPC GC3* C . 0.000 GPC GO3* O . 0.000 GPC GC4* C . 0.000 GPC GO4* O . 0.000 GPC GC5* C . 0.000 GPC GO5* O . 0.000 GPC CP P . 0.000 GPC CO1 O . 0.000 GPC CO2 O . 0.000 GPC CO5* O . 0.000 GPC CC5* C . 0.000 GPC CC4* C . 0.000 GPC CO4* O . 0.000 GPC CC3* C . 0.000 GPC CO3* O . 0.000 GPC CC2* C . 0.000 GPC CO2* O . 0.000 GPC CC1* C . 0.000 GPC CN1 N . 0.000 GPC CC2 C . 0.000 GPC 'CO2'' O . 0.000 GPC CN3 N . 0.000 GPC CC4 C . 0.000 GPC CN4 N . 0.000 GPC CC5 C . 0.000 GPC CC6 C . 0.000 GPC GH1 H . 0.000 GPC GH21 H . 0.000 GPC GH22 H . 0.000 GPC GH8 H . 0.000 GPC GH1* H . 0.000 GPC GH2* H . 0.000 GPC GH3* H . 0.000 GPC GH4* H . 0.000 GPC GH51 H . 0.000 GPC GH52 H . 0.000 GPC GHO5 H . 0.000 GPC HOC2 H . 0.000 GPC CH51 H . 0.000 GPC CH52 H . 0.000 GPC CH4* H . 0.000 GPC CH3* H . 0.000 GPC CHO3 H . 0.000 GPC CH2* H . 0.000 GPC CHO2 H . 0.000 GPC CH1* H . 0.000 GPC CH41 H . 0.000 GPC CH42 H . 0.000 GPC CH5 H . 0.000 GPC CH6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GPC GN1 GC6 single GPC GN1 GC2 single GPC GN1 GH1 single GPC GC2 GN2 single GPC GC2 GN3 double GPC GN2 GH21 single GPC GN2 GH22 single GPC GN3 GC4 single GPC GC4 GN9 single GPC GC4 GC5 double GPC GC5 GN7 single GPC GC5 GC6 single GPC GC6 GO6 double GPC GN7 GC8 double GPC GC8 GN9 single GPC GC8 GH8 single GPC GN9 GC1* single GPC GC1* GO4* single GPC GC1* GC2* single GPC GC1* GH1* single GPC GC2* GC3* single GPC GC2* GF2* single GPC GC2* GH2* single GPC GC3* GC4* single GPC GC3* GO3* single GPC GC3* GH3* single GPC GO3* CP single GPC GC4* GC5* single GPC GC4* GO4* single GPC GC4* GH4* single GPC GC5* GO5* single GPC GC5* GH51 single GPC GC5* GH52 single GPC GO5* GHO5 single GPC CP CO1 double GPC CP CO2 single GPC CP CO5* single GPC CO2 HOC2 single GPC CO5* CC5* single GPC CC5* CC4* single GPC CC5* CH51 single GPC CC5* CH52 single GPC CC4* CO4* single GPC CC4* CC3* single GPC CC4* CH4* single GPC CO4* CC1* single GPC CC3* CC2* single GPC CC3* CO3* single GPC CC3* CH3* single GPC CO3* CHO3 single GPC CC2* CO2* single GPC CC2* CC1* single GPC CC2* CH2* single GPC CO2* CHO2 single GPC CC1* CN1 single GPC CC1* CH1* single GPC CN1 CC6 single GPC CN1 CC2 single GPC CC2 CN3 single GPC CC2 'CO2'' double GPC CN3 CC4 double GPC CC4 CN4 single GPC CC4 CC5 single GPC CN4 CH41 single GPC CN4 CH42 single GPC CC5 CC6 double GPC CC5 CH5 single GPC CC6 CH6 single # data_comp_GPE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPE P P . 0.000 GPE O11 O . 0.000 GPE O12 O . 0.000 GPE O14 O . 0.000 GPE O13 O . 0.000 GPE C1 C . 0.000 GPE C2 C . 0.000 GPE C3 C . 0.000 GPE O31 O . 0.000 GPE O21 O . 0.000 GPE C11 C . 0.000 GPE C12 C . 0.000 GPE N N . 0.000 GPE HO4 H . 0.000 GPE H11 H . 0.000 GPE H12 H . 0.000 GPE H2 H . 0.000 GPE H31 H . 0.000 GPE H32 H . 0.000 GPE HO1 H . 0.000 GPE HO2 H . 0.000 GPE H111 H . 0.000 GPE H112 H . 0.000 GPE H121 H . 0.000 GPE H122 H . 0.000 GPE HN1 H . 0.000 GPE HN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GPE P O11 single GPE P O12 single GPE P O14 single GPE P O13 double GPE O11 C1 single GPE O12 C11 single GPE O14 HO4 single GPE C1 C2 single GPE C1 H11 single GPE C1 H12 single GPE C2 C3 single GPE C2 O21 single GPE C2 H2 single GPE C3 O31 single GPE C3 H31 single GPE C3 H32 single GPE O31 HO1 single GPE O21 HO2 single GPE C11 C12 single GPE C11 H111 single GPE C11 H112 single GPE C12 N single GPE C12 H121 single GPE C12 H122 single GPE N HN1 single GPE N HN2 single # data_comp_GPG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPG AN9 N . 0.000 GPG AC8 C . 0.000 GPG AN7 N . 0.000 GPG AC5 C . 0.000 GPG AC6 C . 0.000 GPG AO6 O . 0.000 GPG AN1 N . 0.000 GPG AC2 C . 0.000 GPG AN2 N . 0.000 GPG AN3 N . 0.000 GPG AC4 C . 0.000 GPG AO5* O . 0.000 GPG AC5* C . 0.000 GPG AC4* C . 0.000 GPG AO4* O . 0.000 GPG AC3* C . 0.000 GPG AO3* O . 0.000 GPG AC2* C . 0.000 GPG AO2* O . 0.000 GPG AC1* C . 0.000 GPG P P . 0.000 GPG O1P O . 0.000 GPG O2P O . 0.000 GPG BO5* O . 0.000 GPG BC5* C . 0.000 GPG BC4* C . 0.000 GPG BO4* O . 0.000 GPG BC3* C . 0.000 GPG BO3* O . 0.000 GPG BC2* C . 0.000 GPG BO2* O . 0.000 GPG BC1* C . 0.000 GPG BN9 N . 0.000 GPG BC8 C . 0.000 GPG BN7 N . 0.000 GPG BC5 C . 0.000 GPG BC6 C . 0.000 GPG BO6 O . 0.000 GPG BN1 N . 0.000 GPG BC2 C . 0.000 GPG BN2 N . 0.000 GPG BN3 N . 0.000 GPG BC4 C . 0.000 GPG AH8 H . 0.000 GPG AH1 H . 0.000 GPG AH21 H . 0.000 GPG AH22 H . 0.000 GPG AHO5 H . 0.000 GPG AH51 H . 0.000 GPG AH52 H . 0.000 GPG AH4* H . 0.000 GPG AH3* H . 0.000 GPG AHO3 H . 0.000 GPG AH2* H . 0.000 GPG AH1* H . 0.000 GPG HOP2 H . 0.000 GPG BH8 H . 0.000 GPG BH1 H . 0.000 GPG BH21 H . 0.000 GPG BH22 H . 0.000 GPG BH51 H . 0.000 GPG BH52 H . 0.000 GPG BH4* H . 0.000 GPG BH3* H . 0.000 GPG BHO3 H . 0.000 GPG BH2* H . 0.000 GPG BHO2 H . 0.000 GPG BH1* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GPG AN9 AC1* single GPG AN9 AC8 single GPG AN9 AC4 single GPG AC8 AN7 double GPG AC8 AH8 single GPG AN7 AC5 single GPG AC5 AC6 single GPG AC5 AC4 double GPG AC6 AO6 double GPG AC6 AN1 single GPG AN1 AC2 single GPG AN1 AH1 single GPG AC2 AN2 single GPG AC2 AN3 double GPG AN2 AH21 single GPG AN2 AH22 single GPG AN3 AC4 single GPG AO5* AC5* single GPG AO5* AHO5 single GPG AC5* AC4* single GPG AC5* AH51 single GPG AC5* AH52 single GPG AC4* AO4* single GPG AC4* AC3* single GPG AC4* AH4* single GPG AO4* AC1* single GPG AC3* AO3* single GPG AC3* AC2* single GPG AC3* AH3* single GPG AO3* AHO3 single GPG AC2* AO2* single GPG AC2* AC1* single GPG AC2* AH2* single GPG AO2* P single GPG AC1* AH1* single GPG P O1P double GPG P O2P single GPG P BO5* single GPG O2P HOP2 single GPG BO5* BC5* single GPG BC5* BC4* single GPG BC5* BH51 single GPG BC5* BH52 single GPG BC4* BO4* single GPG BC4* BC3* single GPG BC4* BH4* single GPG BO4* BC1* single GPG BC3* BO3* single GPG BC3* BC2* single GPG BC3* BH3* single GPG BO3* BHO3 single GPG BC2* BO2* single GPG BC2* BC1* single GPG BC2* BH2* single GPG BO2* BHO2 single GPG BC1* BN9 single GPG BC1* BH1* single GPG BN9 BC8 single GPG BN9 BC4 single GPG BC8 BN7 double GPG BC8 BH8 single GPG BN7 BC5 single GPG BC5 BC6 single GPG BC5 BC4 double GPG BC6 BO6 double GPG BC6 BN1 single GPG BN1 BC2 single GPG BN1 BH1 single GPG BC2 BN2 single GPG BC2 BN3 double GPG BN2 BH21 single GPG BN2 BH22 single GPG BN3 BC4 single # data_comp_GPL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPL P P . 0.000 GPL O1P O . 0.000 GPL O2P O . 0.000 GPL O5* O . 0.000 GPL C5* C . 0.000 GPL C4* C . 0.000 GPL O4* O . 0.000 GPL C3* C . 0.000 GPL O3* O . 0.000 GPL C2* C . 0.000 GPL O2* O . 0.000 GPL C1* C . 0.000 GPL N9 N . 0.000 GPL C8 C . 0.000 GPL N7 N . 0.000 GPL C5 C . 0.000 GPL C6 C . 0.000 GPL O6 O . 0.000 GPL N1 N . 0.000 GPL C2 C . 0.000 GPL N2 N . 0.000 GPL N3 N . 0.000 GPL C4 C . 0.000 GPL N N . 0.000 GPL CA C . 0.000 GPL CB C . 0.000 GPL CG C . 0.000 GPL CD C . 0.000 GPL CE C . 0.000 GPL NZ N . 0.000 GPL C C . 0.000 GPL O O . 0.000 GPL OXT O . 0.000 GPL HOP2 H . 0.000 GPL H1* H . 0.000 GPL H2* H . 0.000 GPL H3* H . 0.000 GPL H4* H . 0.000 GPL HO2* H . 0.000 GPL HO3* H . 0.000 GPL H5*1 H . 0.000 GPL H5*2 H . 0.000 GPL H8 H . 0.000 GPL H_N1 H . 0.000 GPL HN21 H . 0.000 GPL HN22 H . 0.000 GPL HN1 H . 0.000 GPL HN2 H . 0.000 GPL HA H . 0.000 GPL HB1 H . 0.000 GPL HB2 H . 0.000 GPL HG1 H . 0.000 GPL HG2 H . 0.000 GPL HD1 H . 0.000 GPL HD2 H . 0.000 GPL HE1 H . 0.000 GPL HE2 H . 0.000 GPL HNZ H . 0.000 GPL HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GPL P O1P double GPL P O2P single GPL P NZ single GPL P O5* single GPL O2P HOP2 single GPL O5* C5* single GPL C5* C4* single GPL C5* H5*1 single GPL C5* H5*2 single GPL C4* O4* single GPL C4* C3* single GPL C4* H4* single GPL O4* C1* single GPL C3* O3* single GPL C3* C2* single GPL C3* H3* single GPL O3* HO3* single GPL C2* O2* single GPL C2* C1* single GPL C2* H2* single GPL O2* HO2* single GPL C1* N9 single GPL C1* H1* single GPL N9 C8 single GPL N9 C4 single GPL C8 N7 double GPL C8 H8 single GPL N7 C5 single GPL C5 C6 single GPL C5 C4 double GPL C6 O6 double GPL C6 N1 single GPL N1 C2 single GPL N1 H_N1 single GPL C2 N2 single GPL C2 N3 double GPL N2 HN21 single GPL N2 HN22 single GPL N3 C4 single GPL N CA single GPL N HN1 single GPL N HN2 single GPL CA CB single GPL CA C single GPL CA HA single GPL CB CG single GPL CB HB1 single GPL CB HB2 single GPL CG CD single GPL CG HG1 single GPL CG HG2 single GPL CD CE single GPL CD HD1 single GPL CD HD2 single GPL CE NZ single GPL CE HE1 single GPL CE HE2 single GPL NZ HNZ single GPL C O double GPL C OXT single GPL OXT HXT single # data_comp_GPM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPM C1 C . 0.000 GPM C2 C . 0.000 GPM C3 C . 0.000 GPM C4 C . 0.000 GPM C5 C . 0.000 GPM C6 C . 0.000 GPM C7 C . 0.000 GPM O2 O . 0.000 GPM O3 O . 0.000 GPM O4 O . 0.000 GPM O5 O . 0.000 GPM O6 O . 0.000 GPM P P . 0.000 GPM O1P O . 0.000 GPM O2P O . 0.000 GPM O3P O . 0.000 GPM H1 H . 0.000 GPM H2 H . 0.000 GPM H3 H . 0.000 GPM H4 H . 0.000 GPM H5 H . 0.000 GPM H61 H . 0.000 GPM H62 H . 0.000 GPM H71 H . 0.000 GPM H72 H . 0.000 GPM HO2 H . 0.000 GPM HO3 H . 0.000 GPM HO4 H . 0.000 GPM HO6 H . 0.000 GPM HOP2 H . 0.000 GPM HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GPM C1 C2 single GPM C1 C7 single GPM C1 O5 single GPM C1 H1 single GPM C2 C3 single GPM C2 O2 single GPM C2 H2 single GPM C3 C4 single GPM C3 O3 single GPM C3 H3 single GPM C4 C5 single GPM C4 O4 single GPM C4 H4 single GPM C5 C6 single GPM C5 O5 single GPM C5 H5 single GPM C6 O6 single GPM C6 H61 single GPM C6 H62 single GPM C7 P single GPM C7 H71 single GPM C7 H72 single GPM O2 HO2 single GPM O3 HO3 single GPM O4 HO4 single GPM O6 HO6 single GPM P O1P double GPM P O2P single GPM P O3P single GPM O2P HOP2 single GPM O3P HOP3 single # data_comp_GPN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPN 'C8'' C . 0.000 GPN 'C7'' C . 0.000 GPN 'O7'' O . 0.000 GPN 'C5'' C . 0.000 GPN 'C'' C . 0.000 GPN 'O1'' O . 0.000 GPN OXT O . 0.000 GPN 'N4'' N . 0.000 GPN 'C3'' C . 0.000 GPN 'C2'' C . 0.000 GPN 'N1'' N . 1.000 GPN N9 N . 0.000 GPN C8 C . 0.000 GPN N7 N . 0.000 GPN C5 C . 0.000 GPN C6 C . 0.000 GPN O6 O . 0.000 GPN N1 N . 0.000 GPN C2 C . 0.000 GPN N2 N . 0.000 GPN N3 N . 0.000 GPN C4 C . 0.000 GPN 'H1'1' H . 0.000 GPN 'H1'2' H . 0.000 GPN 'H1'3' H . 0.000 GPN 'H2'1' H . 0.000 GPN 'H2'2' H . 0.000 GPN HXT H . 0.000 GPN 'H3'1' H . 0.000 GPN 'H3'2' H . 0.000 GPN 'H5'1' H . 0.000 GPN 'H5'2' H . 0.000 GPN 'H8'1' H . 0.000 GPN 'H8'2' H . 0.000 GPN H8 H . 0.000 GPN HN1 H . 0.000 GPN HN21 H . 0.000 GPN HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GPN 'C8'' 'C7'' single GPN 'C8'' N9 single GPN 'C8'' 'H8'1' single GPN 'C8'' 'H8'2' single GPN 'C7'' 'N4'' single GPN 'C7'' 'O7'' double GPN 'C5'' 'N4'' single GPN 'C5'' 'C'' single GPN 'C5'' 'H5'1' single GPN 'C5'' 'H5'2' single GPN 'C'' 'O1'' double GPN 'C'' OXT single GPN OXT HXT single GPN 'N4'' 'C3'' single GPN 'C3'' 'C2'' single GPN 'C3'' 'H3'1' single GPN 'C3'' 'H3'2' single GPN 'C2'' 'N1'' single GPN 'C2'' 'H2'1' single GPN 'C2'' 'H2'2' single GPN 'N1'' 'H1'1' single GPN 'N1'' 'H1'2' single GPN 'N1'' 'H1'3' single GPN N9 C8 single GPN N9 C4 single GPN C8 N7 double GPN C8 H8 single GPN N7 C5 single GPN C5 C6 single GPN C5 C4 double GPN C6 O6 double GPN C6 N1 single GPN N1 C2 single GPN N1 HN1 single GPN C2 N2 single GPN C2 N3 double GPN N2 HN21 single GPN N2 HN22 single GPN N3 C4 single # data_comp_GPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPP C1 C . 0.000 GPP O1 O . 0.000 GPP C2 C . 0.000 GPP C3 C . 0.000 GPP C4 C . 0.000 GPP C5 C . 0.000 GPP C6 C . 0.000 GPP C7 C . 0.000 GPP C8 C . 0.000 GPP C9 C . 0.000 GPP C10 C . 0.000 GPP PA P . 0.000 GPP O1A O . 0.000 GPP O2A O . 0.000 GPP O3A O . 0.000 GPP PB P . 0.000 GPP O1B O . 0.000 GPP O2B O . 0.000 GPP O3B O . 0.000 GPP H11 H . 0.000 GPP H12 H . 0.000 GPP H2 H . 0.000 GPP H41 H . 0.000 GPP H42 H . 0.000 GPP H43 H . 0.000 GPP H51 H . 0.000 GPP H52 H . 0.000 GPP H61 H . 0.000 GPP H62 H . 0.000 GPP H7 H . 0.000 GPP H91 H . 0.000 GPP H92 H . 0.000 GPP H93 H . 0.000 GPP H101 H . 0.000 GPP H102 H . 0.000 GPP H103 H . 0.000 GPP HOA2 H . 0.000 GPP HOB2 H . 0.000 GPP HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GPP C1 C2 single GPP C1 O1 single GPP C1 H11 single GPP C1 H12 single GPP O1 PA single GPP C2 C3 double GPP C2 H2 single GPP C3 C4 single GPP C3 C5 single GPP C4 H41 single GPP C4 H42 single GPP C4 H43 single GPP C5 C6 single GPP C5 H51 single GPP C5 H52 single GPP C6 C7 single GPP C6 H61 single GPP C6 H62 single GPP C7 C8 double GPP C7 H7 single GPP C8 C9 single GPP C8 C10 single GPP C9 H91 single GPP C9 H92 single GPP C9 H93 single GPP C10 H101 single GPP C10 H102 single GPP C10 H103 single GPP PA O1A double GPP PA O2A single GPP PA O3A single GPP O2A HOA2 single GPP O3A PB single GPP PB O1B double GPP PB O2B single GPP PB O3B single GPP O2B HOB2 single GPP O3B HOB3 single # data_comp_GPR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPR N1 N . 0.000 GPR CA1 C . 0.000 GPR C1 C . 0.000 GPR O11 O . 0.000 GPR O12 O . 0.000 GPR CB1 C . 0.000 GPR CG1 C . 0.000 GPR CD1 C . 0.000 GPR OE1 O . 0.000 GPR N2 N . 0.000 GPR CA2 C . 0.000 GPR C2 C . 0.000 GPR O2 O . 0.000 GPR CB2 C . 0.000 GPR SG2 S . 0.000 GPR N3 N . 0.000 GPR CA3 C . 0.000 GPR C3 C . 0.000 GPR O31 O . 0.000 GPR O32 O . 0.000 GPR CA4 C . 0.000 GPR CB4 C . 0.000 GPR CG4 C . 0.000 GPR CD4 C . 0.000 GPR CE4 C . 0.000 GPR CZ4 C . 0.000 GPR CH4 C . 0.000 GPR CH5 C . 0.000 GPR CZ5 C . 0.000 GPR CE5 C . 0.000 GPR CD5 C . 0.000 GPR CG5 C . 0.000 GPR CB5 C . 0.000 GPR CA5 C . 0.000 GPR O5 O . 0.000 GPR HN11 H . 0.000 GPR HN12 H . 0.000 GPR HA1 H . 0.000 GPR HO2 H . 0.000 GPR HB11 H . 0.000 GPR HB12 H . 0.000 GPR HG11 H . 0.000 GPR HG12 H . 0.000 GPR HN2 H . 0.000 GPR HA2 H . 0.000 GPR HB21 H . 0.000 GPR HB22 H . 0.000 GPR HN3 H . 0.000 GPR HA31 H . 0.000 GPR HA32 H . 0.000 GPR HO3 H . 0.000 GPR HA4 H . 0.000 GPR HG4 H . 0.000 GPR HD4 H . 0.000 GPR HE4 H . 0.000 GPR HZ4 H . 0.000 GPR HZ5 H . 0.000 GPR HE5 H . 0.000 GPR HD5 H . 0.000 GPR HG5 H . 0.000 GPR HA5 H . 0.000 GPR HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GPR N1 CA1 single GPR N1 HN11 single GPR N1 HN12 single GPR CA1 C1 single GPR CA1 CB1 single GPR CA1 HA1 single GPR C1 O11 double GPR C1 O12 single GPR O12 HO2 single GPR CB1 CG1 single GPR CB1 HB11 single GPR CB1 HB12 single GPR CG1 CD1 single GPR CG1 HG11 single GPR CG1 HG12 single GPR CD1 OE1 double GPR CD1 N2 single GPR N2 CA2 single GPR N2 HN2 single GPR CA2 C2 single GPR CA2 CB2 single GPR CA2 HA2 single GPR C2 O2 double GPR C2 N3 single GPR CB2 SG2 single GPR CB2 HB21 single GPR CB2 HB22 single GPR SG2 CA4 single GPR N3 CA3 single GPR N3 HN3 single GPR CA3 C3 single GPR CA3 HA31 single GPR CA3 HA32 single GPR C3 O31 double GPR C3 O32 single GPR O32 HO3 single GPR CA4 CA5 single GPR CA4 CB4 single GPR CA4 HA4 single GPR CB4 CG4 double GPR CB4 CH4 single GPR CG4 CD4 single GPR CG4 HG4 single GPR CD4 CE4 double GPR CD4 HD4 single GPR CE4 CZ4 single GPR CE4 HE4 single GPR CZ4 CH4 double GPR CZ4 HZ4 single GPR CH4 CH5 single GPR CH5 CB5 double GPR CH5 CZ5 single GPR CZ5 CE5 double GPR CZ5 HZ5 single GPR CE5 CD5 single GPR CE5 HE5 single GPR CD5 CG5 double GPR CD5 HD5 single GPR CG5 CB5 single GPR CG5 HG5 single GPR CB5 CA5 single GPR CA5 O5 single GPR CA5 HA5 single GPR O5 HO5 single # data_comp_GPX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPX P1 P . 0.000 GPX N9 N . 0.000 GPX C8 C . 0.000 GPX N7 N . 0.000 GPX C5 C . 0.000 GPX C6 C . 0.000 GPX O6 O . 0.000 GPX N1 N . 0.000 GPX C2 C . 0.000 GPX N2 N . 0.000 GPX N3 N . 0.000 GPX C4 C . 0.000 GPX O11 O . 0.000 GPX O21 O . 0.000 GPX 'O3'' O . 0.000 GPX PA P . 0.000 GPX O1A O . 0.000 GPX O2A O . 0.000 GPX O3A O . 0.000 GPX 'O5'' O . 0.000 GPX PB P . 0.000 GPX O1B O . 0.000 GPX O2B O . 0.000 GPX O3B O . 0.000 GPX 'C5'' C . 0.000 GPX 'C4'' C . 0.000 GPX 'O4'' O . 0.000 GPX 'C1'' C . 0.000 GPX 'C2'' C . 0.000 GPX 'O2'' O . 0.000 GPX 'C3'' C . 0.000 GPX 'H1'' H . 0.000 GPX 'H2'' H . 0.000 GPX 'H3'' H . 0.000 GPX 'H4'' H . 0.000 GPX 'H5'1' H . 0.000 GPX 'H5'2' H . 0.000 GPX HO1 H . 0.000 GPX HN1 H . 0.000 GPX HN21 H . 0.000 GPX HN22 H . 0.000 GPX H8 H . 0.000 GPX HOA2 H . 0.000 GPX HOB2 H . 0.000 GPX HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GPX P1 O11 single GPX P1 O21 double GPX P1 'O3'' single GPX P1 'O2'' single GPX N9 C8 single GPX N9 C4 single GPX N9 'C1'' single GPX C8 N7 double GPX C8 H8 single GPX N7 C5 single GPX C5 C6 single GPX C5 C4 double GPX C6 O6 double GPX C6 N1 single GPX N1 C2 single GPX N1 HN1 single GPX C2 N2 single GPX C2 N3 double GPX N2 HN21 single GPX N2 HN22 single GPX N3 C4 single GPX O11 HO1 single GPX 'O3'' 'C3'' single GPX PA O1A double GPX PA O2A single GPX PA O3A single GPX PA 'O5'' single GPX O2A HOA2 single GPX O3A PB single GPX 'O5'' 'C5'' single GPX PB O1B double GPX PB O2B single GPX PB O3B single GPX O2B HOB2 single GPX O3B HOB3 single GPX 'C5'' 'C4'' single GPX 'C5'' 'H5'1' single GPX 'C5'' 'H5'2' single GPX 'C4'' 'O4'' single GPX 'C4'' 'C3'' single GPX 'C4'' 'H4'' single GPX 'O4'' 'C1'' single GPX 'C1'' 'C2'' single GPX 'C1'' 'H1'' single GPX 'C2'' 'O2'' single GPX 'C2'' 'C3'' single GPX 'C2'' 'H2'' single GPX 'C3'' 'H3'' single # data_comp_GR3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GR3 C1 C . 0.000 GR3 C2 C . 0.000 GR3 C3 C . 0.000 GR3 C4 C . 0.000 GR3 C5 C . 0.000 GR3 C6 C . 0.000 GR3 C7 C . 0.000 GR3 C8 C . 0.000 GR3 C9 C . 0.000 GR3 C10 C . 0.000 GR3 C11 C . 0.000 GR3 C12 C . 0.000 GR3 C13 C . 0.000 GR3 C14 C . 0.000 GR3 C15 C . 0.000 GR3 C16 C . 0.000 GR3 C17 C . 0.000 GR3 C18 C . 0.000 GR3 C19 C . 0.000 GR3 C22 C . 0.000 GR3 C23 C . 0.000 GR3 C24 C . 0.000 GR3 C25 C . 0.000 GR3 C26 C . 0.000 GR3 C27 C . 0.000 GR3 C28 C . 0.000 GR3 C29 C . 0.000 GR3 C30 C . 0.000 GR3 O31 O . 0.000 GR3 O32 O . 0.000 GR3 O33 O . 0.000 GR3 O34 O . 0.000 GR3 O35 O . 0.000 GR3 O36 O . 0.000 GR3 C37 C . 0.000 GR3 C38 C . 0.000 GR3 O39 O . 0.000 GR3 C20 C . 0.000 GR3 C21 C . 0.000 GR3 H11 H . 0.000 GR3 H12 H . 0.000 GR3 H21 H . 0.000 GR3 H22 H . 0.000 GR3 H3 H . 0.000 GR3 H5 H . 0.000 GR3 H61 H . 0.000 GR3 H62 H . 0.000 GR3 H7 H . 0.000 GR3 H9 H . 0.000 GR3 H111 H . 0.000 GR3 H112 H . 0.000 GR3 H121 H . 0.000 GR3 H122 H . 0.000 GR3 H151 H . 0.000 GR3 H152 H . 0.000 GR3 H16 H . 0.000 GR3 H17 H . 0.000 GR3 H181 H . 0.000 GR3 H182 H . 0.000 GR3 H183 H . 0.000 GR3 H191 H . 0.000 GR3 H192 H . 0.000 GR3 H193 H . 0.000 GR3 H221 H . 0.000 GR3 H222 H . 0.000 GR3 H24 H . 0.000 GR3 H261 H . 0.000 GR3 H262 H . 0.000 GR3 H263 H . 0.000 GR3 H271 H . 0.000 GR3 H272 H . 0.000 GR3 H273 H . 0.000 GR3 H281 H . 0.000 GR3 H282 H . 0.000 GR3 H283 H . 0.000 GR3 H301 H . 0.000 GR3 H302 H . 0.000 GR3 H303 H . 0.000 GR3 HO3 H . 0.000 GR3 HO4 H . 0.000 GR3 H381 H . 0.000 GR3 H382 H . 0.000 GR3 H383 H . 0.000 GR3 H20 H . 0.000 GR3 H_21 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GR3 C1 C2 single GR3 C1 C10 single GR3 C1 H11 single GR3 C1 H12 single GR3 C2 C3 single GR3 C2 H21 single GR3 C2 H22 single GR3 C3 C4 single GR3 C3 O36 single GR3 C3 H3 single GR3 C4 C5 single GR3 C4 C29 single GR3 C4 C30 single GR3 C5 C6 single GR3 C5 C10 single GR3 C5 H5 single GR3 C6 C7 single GR3 C6 H61 single GR3 C6 H62 single GR3 C7 C8 double GR3 C7 H7 single GR3 C8 C9 single GR3 C8 C14 single GR3 C9 C10 single GR3 C9 C11 single GR3 C9 H9 single GR3 C10 C19 single GR3 C11 C12 single GR3 C11 H111 single GR3 C11 H112 single GR3 C12 C13 single GR3 C12 H121 single GR3 C12 H122 single GR3 C13 C14 single GR3 C13 C17 single GR3 C13 C18 single GR3 C14 C15 single GR3 C14 C28 single GR3 C15 C16 single GR3 C15 H151 single GR3 C15 H152 single GR3 C16 C17 single GR3 C16 O32 single GR3 C16 H16 single GR3 C17 C20 single GR3 C17 H17 single GR3 C18 H181 single GR3 C18 H182 single GR3 C18 H183 single GR3 C19 H191 single GR3 C19 H192 single GR3 C19 H193 single GR3 C22 C23 single GR3 C22 C20 single GR3 C22 H221 single GR3 C22 H222 single GR3 C23 C24 single GR3 C23 O35 double GR3 C24 C25 double GR3 C24 H24 single GR3 C25 C26 single GR3 C25 C27 single GR3 C26 H261 single GR3 C26 H262 single GR3 C26 H263 single GR3 C27 H271 single GR3 C27 H272 single GR3 C27 H273 single GR3 C28 H281 single GR3 C28 H282 single GR3 C28 H283 single GR3 C29 O31 double GR3 C29 O34 single GR3 C30 H301 single GR3 C30 H302 single GR3 C30 H303 single GR3 O32 HO3 single GR3 O33 C21 double GR3 O34 HO4 single GR3 O36 C37 single GR3 C37 C38 single GR3 C37 O39 double GR3 C38 H381 single GR3 C38 H382 single GR3 C38 H383 single GR3 C20 C21 single GR3 C20 H20 single GR3 C21 H_21 single # data_comp_GR4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GR4 C1 C . 0.000 GR4 C2 C . 0.000 GR4 C3 C . 0.000 GR4 C4 C . 0.000 GR4 C5 C . 0.000 GR4 C6 C . 0.000 GR4 C7 C . 0.000 GR4 C8 C . 0.000 GR4 C9 C . 0.000 GR4 C10 C . 0.000 GR4 C11 C . 0.000 GR4 C12 C . 0.000 GR4 C13 C . 0.000 GR4 C14 C . 0.000 GR4 C15 C . 0.000 GR4 C16 C . 0.000 GR4 C17 C . 0.000 GR4 C18 C . 0.000 GR4 C19 C . 0.000 GR4 C22 C . 0.000 GR4 C23 C . 0.000 GR4 C24 C . 0.000 GR4 C25 C . 0.000 GR4 C26 C . 0.000 GR4 C27 C . 0.000 GR4 C28 C . 0.000 GR4 C29 C . 0.000 GR4 C30 C . 0.000 GR4 O31 O . 0.000 GR4 O32 O . 0.000 GR4 O33 O . 0.000 GR4 O34 O . 0.000 GR4 O35 O . 0.000 GR4 O36 O . 0.000 GR4 C37 C . 0.000 GR4 C38 C . 0.000 GR4 O39 O . 0.000 GR4 O1 O . 0.000 GR4 O2 O . 0.000 GR4 O3 O . 0.000 GR4 C32 C . 0.000 GR4 C33 C . 0.000 GR4 C34 C . 0.000 GR4 C35 C . 0.000 GR4 C36 C . 0.000 GR4 O4 O . 0.000 GR4 O5 O . 0.000 GR4 O6 O . 0.000 GR4 C31 C . 0.000 GR4 O7 O . 0.000 GR4 C20 C . 0.000 GR4 C21 C . 0.000 GR4 H11 H . 0.000 GR4 H12 H . 0.000 GR4 H21 H . 0.000 GR4 H22 H . 0.000 GR4 H3 H . 0.000 GR4 H5 H . 0.000 GR4 H61 H . 0.000 GR4 H62 H . 0.000 GR4 H7 H . 0.000 GR4 H9 H . 0.000 GR4 H111 H . 0.000 GR4 H112 H . 0.000 GR4 H_12 H . 0.000 GR4 H151 H . 0.000 GR4 H152 H . 0.000 GR4 H16 H . 0.000 GR4 H17 H . 0.000 GR4 H181 H . 0.000 GR4 H182 H . 0.000 GR4 H183 H . 0.000 GR4 H191 H . 0.000 GR4 H192 H . 0.000 GR4 H193 H . 0.000 GR4 H221 H . 0.000 GR4 H222 H . 0.000 GR4 H24 H . 0.000 GR4 H261 H . 0.000 GR4 H262 H . 0.000 GR4 H263 H . 0.000 GR4 H271 H . 0.000 GR4 H272 H . 0.000 GR4 H273 H . 0.000 GR4 H281 H . 0.000 GR4 H282 H . 0.000 GR4 H301 H . 0.000 GR4 H302 H . 0.000 GR4 H303 H . 0.000 GR4 HO3 H . 0.000 GR4 H381 H . 0.000 GR4 H382 H . 0.000 GR4 H383 H . 0.000 GR4 HO1 H . 0.000 GR4 HO2 H . 0.000 GR4 H32 H . 0.000 GR4 H33 H . 0.000 GR4 H34 H . 0.000 GR4 H35 H . 0.000 GR4 H36 H . 0.000 GR4 HO4 H . 0.000 GR4 HO5 H . 0.000 GR4 HO6 H . 0.000 GR4 H311 H . 0.000 GR4 H312 H . 0.000 GR4 HO7 H . 0.000 GR4 H20 H . 0.000 GR4 H_21 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GR4 C1 C2 single GR4 C1 C10 single GR4 C1 H11 single GR4 C1 H12 single GR4 C2 C3 single GR4 C2 H21 single GR4 C2 H22 single GR4 C3 C4 single GR4 C3 O36 single GR4 C3 H3 single GR4 C4 C5 single GR4 C4 C29 single GR4 C4 C30 single GR4 C5 C6 single GR4 C5 C10 single GR4 C5 H5 single GR4 C6 C7 single GR4 C6 H61 single GR4 C6 H62 single GR4 C7 C8 double GR4 C7 H7 single GR4 C8 C9 single GR4 C8 C14 single GR4 C9 C10 single GR4 C9 C11 single GR4 C9 H9 single GR4 C10 C19 single GR4 C11 C12 single GR4 C11 H111 single GR4 C11 H112 single GR4 C12 C13 single GR4 C12 O2 single GR4 C12 H_12 single GR4 C13 C14 single GR4 C13 C17 single GR4 C13 C18 single GR4 C14 C15 single GR4 C14 C28 single GR4 C15 C16 single GR4 C15 H151 single GR4 C15 H152 single GR4 C16 C17 single GR4 C16 O32 single GR4 C16 H16 single GR4 C17 C20 single GR4 C17 H17 single GR4 C18 H181 single GR4 C18 H182 single GR4 C18 H183 single GR4 C19 H191 single GR4 C19 H192 single GR4 C19 H193 single GR4 C22 C23 single GR4 C22 C20 single GR4 C22 H221 single GR4 C22 H222 single GR4 C23 C24 single GR4 C23 O35 double GR4 C24 C25 double GR4 C24 H24 single GR4 C25 C26 single GR4 C25 C27 single GR4 C26 H261 single GR4 C26 H262 single GR4 C26 H263 single GR4 C27 H271 single GR4 C27 H272 single GR4 C27 H273 single GR4 C28 O1 single GR4 C28 H281 single GR4 C28 H282 single GR4 C29 O31 double GR4 C29 O34 single GR4 C30 H301 single GR4 C30 H302 single GR4 C30 H303 single GR4 O32 HO3 single GR4 O33 C21 double GR4 O34 C32 single GR4 O36 C37 single GR4 C37 C38 single GR4 C37 O39 double GR4 C38 H381 single GR4 C38 H382 single GR4 C38 H383 single GR4 O1 HO1 single GR4 O2 HO2 single GR4 O3 C32 single GR4 O3 C36 single GR4 C32 C33 single GR4 C32 H32 single GR4 C33 C34 single GR4 C33 O6 single GR4 C33 H33 single GR4 C34 C35 single GR4 C34 O5 single GR4 C34 H34 single GR4 C35 C36 single GR4 C35 O4 single GR4 C35 H35 single GR4 C36 C31 single GR4 C36 H36 single GR4 O4 HO4 single GR4 O5 HO5 single GR4 O6 HO6 single GR4 C31 O7 single GR4 C31 H311 single GR4 C31 H312 single GR4 O7 HO7 single GR4 C20 C21 single GR4 C20 H20 single GR4 C21 H_21 single # data_comp_GS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GS P P . 0.000 GS O1P O . 0.000 GS S2P S . 0.000 GS O3P O . 0.000 GS O5* O . 0.000 GS C5* C . 0.000 GS C4* C . 0.000 GS O4* O . 0.000 GS C3* C . 0.000 GS O3* O . 0.000 GS C2* C . 0.000 GS C1* C . 0.000 GS N9 N . 0.000 GS C8 C . 0.000 GS N7 N . 0.000 GS C5 C . 0.000 GS C6 C . 0.000 GS O6 O . 0.000 GS N1 N . 0.000 GS C2 C . 0.000 GS N2 N . 0.000 GS N3 N . 0.000 GS C4 C . 0.000 GS HOP3 H . 0.000 GS HSP2 H . 0.000 GS H1* H . 0.000 GS H2*1 H . 0.000 GS H2*2 H . 0.000 GS H3* H . 0.000 GS H4* H . 0.000 GS HO3* H . 0.000 GS H5*1 H . 0.000 GS H5*2 H . 0.000 GS H8 H . 0.000 GS HN1 H . 0.000 GS HN21 H . 0.000 GS HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GS P O1P double GS P S2P single GS P O3P single GS P O5* single GS S2P HSP2 single GS O3P HOP3 single GS O5* C5* single GS C5* C4* single GS C5* H5*1 single GS C5* H5*2 single GS C4* O4* single GS C4* C3* single GS C4* H4* single GS O4* C1* single GS C3* O3* single GS C3* C2* single GS C3* H3* single GS O3* HO3* single GS C2* C1* single GS C2* H2*1 single GS C2* H2*2 single GS C1* N9 single GS C1* H1* single GS N9 C8 single GS N9 C4 single GS C8 N7 double GS C8 H8 single GS N7 C5 single GS C5 C6 single GS C5 C4 double GS C6 O6 double GS C6 N1 single GS N1 C2 single GS N1 HN1 single GS C2 N2 single GS C2 N3 double GS N2 HN21 single GS N2 HN22 single GS N3 C4 single # data_comp_GSA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GSA C1 C . 0.000 GSA C2 C . 0.000 GSA C3 C . 0.000 GSA C4 C . 0.000 GSA C5 C . 0.000 GSA C6 C . 0.000 GSA O1 O . 0.000 GSA O2 O . 0.000 GSA O3 O . 0.000 GSA O4 O . 0.000 GSA O5 O . 0.000 GSA O6 O . 0.000 GSA S S . 0.000 GSA O1S O . 0.000 GSA O2S O . 0.000 GSA O3S O . 0.000 GSA H1 H . 0.000 GSA H2 H . 0.000 GSA H3 H . 0.000 GSA H4 H . 0.000 GSA H5 H . 0.000 GSA H61 H . 0.000 GSA H62 H . 0.000 GSA HO1 H . 0.000 GSA HO2 H . 0.000 GSA HO3 H . 0.000 GSA HO6 H . 0.000 GSA HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GSA C1 C2 single GSA C1 O1 single GSA C1 O5 single GSA C1 H1 single GSA C2 C3 single GSA C2 O2 single GSA C2 H2 single GSA C3 C4 single GSA C3 O3 single GSA C3 H3 single GSA C4 C5 single GSA C4 O4 single GSA C4 H4 single GSA C5 C6 single GSA C5 O5 single GSA C5 H5 single GSA C6 O6 single GSA C6 H61 single GSA C6 H62 single GSA O1 HO1 single GSA O2 HO2 single GSA O3 HO3 single GSA O4 S single GSA O6 HO6 single GSA S O1S double GSA S O2S double GSA S O3S single GSA O3S HOS3 single # data_comp_GSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GSB N1 N . 0.000 GSB CA1 C . 0.000 GSB C1 C . 0.000 GSB O11 O . 0.000 GSB O12 O . 0.000 GSB CB1 C . 0.000 GSB CG1 C . 0.000 GSB CD1 C . 0.000 GSB OE1 O . 0.000 GSB N2 N . 0.000 GSB CA2 C . 0.000 GSB C2 C . 0.000 GSB O2 O . 0.000 GSB N3 N . 0.000 GSB CA3 C . 0.000 GSB C3 C . 0.000 GSB O31 O . 0.000 GSB O32 O . 0.000 GSB CB2 C . 0.000 GSB SG2 S . 0.000 GSB 'C'' C . 0.000 GSB 'C1'' C . 0.000 GSB 'C2'' C . 0.000 GSB 'C3'' C . 0.000 GSB 'C4'' C . 0.000 GSB 'C5'' C . 0.000 GSB 'C6'' C . 0.000 GSB HN11 H . 0.000 GSB HN12 H . 0.000 GSB HA1 H . 0.000 GSB HO1 H . 0.000 GSB HB11 H . 0.000 GSB HB12 H . 0.000 GSB HG11 H . 0.000 GSB HG12 H . 0.000 GSB HN2 H . 0.000 GSB HA2 H . 0.000 GSB HN3 H . 0.000 GSB HA31 H . 0.000 GSB HA32 H . 0.000 GSB HO3 H . 0.000 GSB HB21 H . 0.000 GSB HB22 H . 0.000 GSB 'H'1' H . 0.000 GSB 'H'2' H . 0.000 GSB 'H2'' H . 0.000 GSB 'H3'' H . 0.000 GSB 'H4'' H . 0.000 GSB 'H5'' H . 0.000 GSB 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GSB N1 CA1 single GSB N1 HN11 single GSB N1 HN12 single GSB CA1 C1 single GSB CA1 CB1 single GSB CA1 HA1 single GSB C1 O11 double GSB C1 O12 single GSB O12 HO1 single GSB CB1 CG1 single GSB CB1 HB11 single GSB CB1 HB12 single GSB CG1 CD1 single GSB CG1 HG11 single GSB CG1 HG12 single GSB CD1 OE1 double GSB CD1 N2 single GSB N2 CA2 single GSB N2 HN2 single GSB CA2 C2 single GSB CA2 CB2 single GSB CA2 HA2 single GSB C2 O2 double GSB C2 N3 single GSB N3 CA3 single GSB N3 HN3 single GSB CA3 C3 single GSB CA3 HA31 single GSB CA3 HA32 single GSB C3 O31 double GSB C3 O32 single GSB O32 HO3 single GSB CB2 SG2 single GSB CB2 HB21 single GSB CB2 HB22 single GSB SG2 'C'' single GSB 'C'' 'C1'' single GSB 'C'' 'H'1' single GSB 'C'' 'H'2' single GSB 'C1'' 'C2'' double GSB 'C1'' 'C6'' single GSB 'C2'' 'C3'' single GSB 'C2'' 'H2'' single GSB 'C3'' 'C4'' double GSB 'C3'' 'H3'' single GSB 'C4'' 'C5'' single GSB 'C4'' 'H4'' single GSB 'C5'' 'C6'' double GSB 'C5'' 'H5'' single GSB 'C6'' 'H6'' single # data_comp_GSC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GSC N N . 0.000 GSC CA C . 0.000 GSC C C . 0.000 GSC O O . 0.000 GSC S S . 0.000 GSC C1 C . 0.000 GSC C2 C . 0.000 GSC OXT O . 0.000 GSC HN1 H . 0.000 GSC HN2 H . 0.000 GSC HA H . 0.000 GSC H11 H . 0.000 GSC H12 H . 0.000 GSC H21 H . 0.000 GSC H22 H . 0.000 GSC H23 H . 0.000 GSC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GSC N CA single GSC N HN1 single GSC N HN2 single GSC CA C single GSC CA S single GSC CA HA single GSC C O double GSC C OXT single GSC S C1 single GSC C1 C2 single GSC C1 H11 single GSC C1 H12 single GSC C2 H21 single GSC C2 H22 single GSC C2 H23 single GSC OXT HXT single # data_comp_GSE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GSE C1 C . 0.000 GSE O11 O . 0.000 GSE O12 O . 0.000 GSE C2 C . 0.000 GSE C3 C . 0.000 GSE O31 O . 0.000 GSE P P . 0.000 GSE O14 O . 0.000 GSE O13 O . 0.000 GSE O21 O . 0.000 GSE C11 C . 0.000 GSE C12 C . 0.000 GSE N N . 0.000 GSE C13 C . 0.000 GSE O16 O . 0.000 GSE O15 O . 0.000 GSE H11 H . 0.000 GSE H12 H . 0.000 GSE H2 H . 0.000 GSE H31 H . 0.000 GSE H32 H . 0.000 GSE HO1 H . 0.000 GSE HO4 H . 0.000 GSE HO2 H . 0.000 GSE H111 H . 0.000 GSE H112 H . 0.000 GSE H_12 H . 0.000 GSE HN1 H . 0.000 GSE HN2 H . 0.000 GSE HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GSE C1 O11 single GSE C1 C2 single GSE C1 H11 single GSE C1 H12 single GSE O11 P single GSE O12 P single GSE O12 C11 single GSE C2 C3 single GSE C2 O21 single GSE C2 H2 single GSE C3 O31 single GSE C3 H31 single GSE C3 H32 single GSE O31 HO1 single GSE P O14 single GSE P O13 double GSE O14 HO4 single GSE O21 HO2 single GSE C11 C12 single GSE C11 H111 single GSE C11 H112 single GSE C12 N single GSE C12 C13 single GSE C12 H_12 single GSE N HN1 single GSE N HN2 single GSE C13 O16 single GSE C13 O15 double GSE O16 HO6 single # data_comp_GSR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GSR P P . 0.000 GSR O1P O . 0.000 GSR O2P O . 0.000 GSR O3P O . 0.000 GSR O5* O . 0.000 GSR C5* C . 0.000 GSR C4* C . 0.000 GSR O4* O . 0.000 GSR C3* C . 0.000 GSR O3* O . 0.000 GSR C2* C . 0.000 GSR C1* C . 0.000 GSR N9 N . 0.000 GSR C8 C . 0.000 GSR N7 N . 0.000 GSR C5 C . 0.000 GSR C6 C . 0.000 GSR O6 O . 0.000 GSR N1 N . 0.000 GSR C2 C . 0.000 GSR N2 N . 0.000 GSR N3 N . 0.000 GSR C4 C . 0.000 GSR CA C . 0.000 GSR CB C . 0.000 GSR OB O . 0.000 GSR CJ C . 0.000 GSR CO C . 0.000 GSR 'CO'' C . 0.000 GSR CM C . 0.000 GSR 'CM'' C . 0.000 GSR CP C . 0.000 GSR HOP3 H . 0.000 GSR HOP2 H . 0.000 GSR H1* H . 0.000 GSR H2*1 H . 0.000 GSR H2*2 H . 0.000 GSR H3* H . 0.000 GSR H4* H . 0.000 GSR HO3* H . 0.000 GSR H5*1 H . 0.000 GSR H5*2 H . 0.000 GSR H8 H . 0.000 GSR H1 H . 0.000 GSR H2 H . 0.000 GSR HA H . 0.000 GSR HB1 H . 0.000 GSR HB2 H . 0.000 GSR HB H . 0.000 GSR HO H . 0.000 GSR 'HO'' H . 0.000 GSR HM H . 0.000 GSR 'HM'' H . 0.000 GSR HP H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GSR P O1P double GSR P O2P single GSR P O3P single GSR P O5* single GSR O2P HOP2 single GSR O3P HOP3 single GSR O5* C5* single GSR C5* C4* single GSR C5* H5*1 single GSR C5* H5*2 single GSR C4* O4* single GSR C4* C3* single GSR C4* H4* single GSR O4* C1* single GSR C3* O3* single GSR C3* C2* single GSR C3* H3* single GSR O3* HO3* single GSR C2* C1* single GSR C2* H2*1 single GSR C2* H2*2 single GSR C1* N9 single GSR C1* H1* single GSR N9 C8 single GSR N9 C4 single GSR C8 N7 double GSR C8 H8 single GSR N7 C5 single GSR C5 C6 single GSR C5 C4 double GSR C6 O6 double GSR C6 N1 single GSR N1 C2 single GSR N1 H1 single GSR C2 N2 single GSR C2 N3 double GSR N2 H2 single GSR N2 CA single GSR N3 C4 single GSR CA CB single GSR CA CJ single GSR CA HA single GSR CB OB single GSR CB HB1 single GSR CB HB2 single GSR OB HB single GSR CJ CO double GSR CJ 'CO'' single GSR CO CM single GSR CO HO single GSR 'CO'' 'CM'' double GSR 'CO'' 'HO'' single GSR CM CP double GSR CM HM single GSR 'CM'' CP single GSR 'CM'' 'HM'' single GSR CP HP single # data_comp_GSS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GSS P P . 0.000 GSS O1P O . 0.000 GSS O2P O . 0.000 GSS O3P O . 0.000 GSS O5* O . 0.000 GSS C5* C . 0.000 GSS C4* C . 0.000 GSS O4* O . 0.000 GSS C3* C . 0.000 GSS O3* O . 0.000 GSS C2* C . 0.000 GSS C1* C . 0.000 GSS N9 N . 0.000 GSS C8 C . 0.000 GSS N7 N . 0.000 GSS C5 C . 0.000 GSS C6 C . 0.000 GSS O6 O . 0.000 GSS N1 N . 0.000 GSS C2 C . 0.000 GSS N2 N . 0.000 GSS N3 N . 0.000 GSS C4 C . 0.000 GSS CA C . 0.000 GSS CB C . 0.000 GSS OB O . 0.000 GSS CJ C . 0.000 GSS CO C . 0.000 GSS 'CO'' C . 0.000 GSS CM C . 0.000 GSS 'CM'' C . 0.000 GSS CP C . 0.000 GSS HOP3 H . 0.000 GSS HOP2 H . 0.000 GSS H1* H . 0.000 GSS H2*1 H . 0.000 GSS H2*2 H . 0.000 GSS H3* H . 0.000 GSS H4* H . 0.000 GSS HO3* H . 0.000 GSS H5*1 H . 0.000 GSS H5*2 H . 0.000 GSS H8 H . 0.000 GSS H1 H . 0.000 GSS H2 H . 0.000 GSS HA H . 0.000 GSS HB1 H . 0.000 GSS HB2 H . 0.000 GSS HB H . 0.000 GSS HO H . 0.000 GSS 'HO'' H . 0.000 GSS HM H . 0.000 GSS 'HM'' H . 0.000 GSS HP H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GSS P O1P double GSS P O2P single GSS P O3P single GSS P O5* single GSS O2P HOP2 single GSS O3P HOP3 single GSS O5* C5* single GSS C5* C4* single GSS C5* H5*1 single GSS C5* H5*2 single GSS C4* O4* single GSS C4* C3* single GSS C4* H4* single GSS O4* C1* single GSS C3* O3* single GSS C3* C2* single GSS C3* H3* single GSS O3* HO3* single GSS C2* C1* single GSS C2* H2*1 single GSS C2* H2*2 single GSS C1* N9 single GSS C1* H1* single GSS N9 C8 single GSS N9 C4 single GSS C8 N7 double GSS C8 H8 single GSS N7 C5 single GSS C5 C6 single GSS C5 C4 double GSS C6 O6 double GSS C6 N1 single GSS N1 C2 single GSS N1 H1 single GSS C2 N2 single GSS C2 N3 double GSS N2 H2 single GSS N2 CA single GSS N3 C4 single GSS CA CB single GSS CA CJ single GSS CA HA single GSS CB OB single GSS CB HB1 single GSS CB HB2 single GSS OB HB single GSS CJ CO double GSS CJ 'CO'' single GSS CO CM single GSS CO HO single GSS 'CO'' 'CM'' double GSS 'CO'' 'HO'' single GSS CM CP double GSS CM HM single GSS 'CM'' CP single GSS 'CM'' 'HM'' single GSS CP HP single # data_comp_GT9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GT9 N N . 0.000 GT9 CA C . 0.000 GT9 CB C . 0.000 GT9 SG S . 0.000 GT9 C C . 0.000 GT9 O O . 0.000 GT9 OXT O . 0.000 GT9 C1 C . 0.000 GT9 C2 C . 0.000 GT9 C3 C . 0.000 GT9 C4 C . 0.000 GT9 C5 C . 0.000 GT9 C6 C . 0.000 GT9 C7 C . 0.000 GT9 C8 C . 0.000 GT9 C9 C . 0.000 GT9 HN1 H . 0.000 GT9 HN2 H . 0.000 GT9 HA H . 0.000 GT9 HB1 H . 0.000 GT9 HB2 H . 0.000 GT9 HXT H . 0.000 GT9 H11 H . 0.000 GT9 H12 H . 0.000 GT9 H21 H . 0.000 GT9 H22 H . 0.000 GT9 H31 H . 0.000 GT9 H32 H . 0.000 GT9 H41 H . 0.000 GT9 H42 H . 0.000 GT9 H51 H . 0.000 GT9 H52 H . 0.000 GT9 H61 H . 0.000 GT9 H62 H . 0.000 GT9 H71 H . 0.000 GT9 H72 H . 0.000 GT9 H81 H . 0.000 GT9 H82 H . 0.000 GT9 H91 H . 0.000 GT9 H92 H . 0.000 GT9 H93 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GT9 N CA single GT9 N HN1 single GT9 N HN2 single GT9 CA CB single GT9 CA C single GT9 CA HA single GT9 CB SG single GT9 CB HB1 single GT9 CB HB2 single GT9 SG C1 single GT9 C O double GT9 C OXT single GT9 OXT HXT single GT9 C1 C2 single GT9 C1 H11 single GT9 C1 H12 single GT9 C2 C3 single GT9 C2 H21 single GT9 C2 H22 single GT9 C3 C4 single GT9 C3 H31 single GT9 C3 H32 single GT9 C4 C5 single GT9 C4 H41 single GT9 C4 H42 single GT9 C5 C6 single GT9 C5 H51 single GT9 C5 H52 single GT9 C6 C7 single GT9 C6 H61 single GT9 C6 H62 single GT9 C7 C8 single GT9 C7 H71 single GT9 C7 H72 single GT9 C8 C9 single GT9 C8 H81 single GT9 C8 H82 single GT9 C9 H91 single GT9 C9 H92 single GT9 C9 H93 single # data_comp_GTB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GTB N1 N . 0.000 GTB CA1 C . 0.000 GTB C1 C . 0.000 GTB O11 O . 0.000 GTB O12 O . 0.000 GTB CB1 C . 0.000 GTB CG1 C . 0.000 GTB CD1 C . 0.000 GTB OE1 O . 0.000 GTB N2 N . 0.000 GTB CA2 C . 0.000 GTB C2 C . 0.000 GTB O2 O . 0.000 GTB CB2 C . 0.000 GTB SG2 S . 0.000 GTB N3 N . 0.000 GTB CA3 C . 0.000 GTB C3 C . 0.000 GTB O31 O . 0.000 GTB O32 O . 0.000 GTB 'C'' C . 0.000 GTB 'C1'' C . 0.000 GTB 'C2'' C . 0.000 GTB 'C3'' C . 0.000 GTB 'C4'' C . 0.000 GTB N41 N . 0.000 GTB O41 O . 0.000 GTB O42 O . 0.000 GTB 'C5'' C . 0.000 GTB 'C6'' C . 0.000 GTB HN11 H . 0.000 GTB HN12 H . 0.000 GTB HA1 H . 0.000 GTB HO1 H . 0.000 GTB HB11 H . 0.000 GTB HB12 H . 0.000 GTB HG11 H . 0.000 GTB HG12 H . 0.000 GTB HN2 H . 0.000 GTB HA2 H . 0.000 GTB HB21 H . 0.000 GTB HB22 H . 0.000 GTB HN3 H . 0.000 GTB HA31 H . 0.000 GTB HA32 H . 0.000 GTB HO3 H . 0.000 GTB 'H'1' H . 0.000 GTB 'H'2' H . 0.000 GTB 'H2'' H . 0.000 GTB 'H3'' H . 0.000 GTB 'H5'' H . 0.000 GTB 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GTB N1 CA1 single GTB N1 HN11 single GTB N1 HN12 single GTB CA1 C1 single GTB CA1 CB1 single GTB CA1 HA1 single GTB C1 O11 double GTB C1 O12 single GTB O12 HO1 single GTB CB1 CG1 single GTB CB1 HB11 single GTB CB1 HB12 single GTB CG1 CD1 single GTB CG1 HG11 single GTB CG1 HG12 single GTB CD1 OE1 double GTB CD1 N2 single GTB N2 CA2 single GTB N2 HN2 single GTB CA2 C2 single GTB CA2 CB2 single GTB CA2 HA2 single GTB C2 O2 double GTB C2 N3 single GTB CB2 SG2 single GTB CB2 HB21 single GTB CB2 HB22 single GTB SG2 'C'' single GTB N3 CA3 single GTB N3 HN3 single GTB CA3 C3 single GTB CA3 HA31 single GTB CA3 HA32 single GTB C3 O31 double GTB C3 O32 single GTB O32 HO3 single GTB 'C'' 'C1'' single GTB 'C'' 'H'1' single GTB 'C'' 'H'2' single GTB 'C1'' 'C2'' double GTB 'C1'' 'C6'' single GTB 'C2'' 'C3'' single GTB 'C2'' 'H2'' single GTB 'C3'' 'C4'' double GTB 'C3'' 'H3'' single GTB 'C4'' 'C5'' single GTB 'C4'' N41 single GTB N41 O41 double GTB N41 O42 double GTB 'C5'' 'C6'' double GTB 'C5'' 'H5'' single GTB 'C6'' 'H6'' single # data_comp_GTD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GTD N1 N . 0.000 GTD CA1 C . 0.000 GTD C1 C . 0.000 GTD O11 O . 0.000 GTD O12 O . 0.000 GTD CB1 C . 0.000 GTD CG1 C . 0.000 GTD CD1 C . 0.000 GTD OE1 O . 0.000 GTD N2 N . 0.000 GTD CA2 C . 0.000 GTD C2 C . 0.000 GTD O2 O . 0.000 GTD CB2 C . 0.000 GTD SG2 S . 0.000 GTD N3 N . 0.000 GTD CA3 C . 0.000 GTD C3 C . 0.000 GTD O31 O . 0.000 GTD O32 O . 0.000 GTD 'C1'' C . 0.000 GTD 'C2'' C . 0.000 GTD 'N2'' N . 0.000 GTD O21 O . 0.000 GTD O22 O . 0.000 GTD 'C3'' C . 0.000 GTD 'C4'' C . 0.000 GTD 'N4'' N . 0.000 GTD O41 O . 0.000 GTD O42 O . 0.000 GTD 'C5'' C . 0.000 GTD 'C6'' C . 0.000 GTD 'N6'' N . 0.000 GTD O61 O . 0.000 GTD O62 O . 0.000 GTD HN11 H . 0.000 GTD HN12 H . 0.000 GTD HA1 H . 0.000 GTD HO1 H . 0.000 GTD HB11 H . 0.000 GTD HB12 H . 0.000 GTD HG11 H . 0.000 GTD HG12 H . 0.000 GTD HN2 H . 0.000 GTD HA2 H . 0.000 GTD HB21 H . 0.000 GTD HB22 H . 0.000 GTD HN3 H . 0.000 GTD HA31 H . 0.000 GTD HA32 H . 0.000 GTD HO3 H . 0.000 GTD 'H1'' H . 0.000 GTD 'H3'' H . 0.000 GTD 'H4'' H . 0.000 GTD 'H5'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GTD N1 CA1 single GTD N1 HN11 single GTD N1 HN12 single GTD CA1 C1 single GTD CA1 CB1 single GTD CA1 HA1 single GTD C1 O11 double GTD C1 O12 single GTD O12 HO1 single GTD CB1 CG1 single GTD CB1 HB11 single GTD CB1 HB12 single GTD CG1 CD1 single GTD CG1 HG11 single GTD CG1 HG12 single GTD CD1 OE1 double GTD CD1 N2 single GTD N2 CA2 single GTD N2 HN2 single GTD CA2 C2 single GTD CA2 CB2 single GTD CA2 HA2 single GTD C2 O2 double GTD C2 N3 single GTD CB2 SG2 single GTD CB2 HB21 single GTD CB2 HB22 single GTD SG2 'C1'' single GTD N3 CA3 single GTD N3 HN3 single GTD CA3 C3 single GTD CA3 HA31 single GTD CA3 HA32 single GTD C3 O31 double GTD C3 O32 single GTD O32 HO3 single GTD 'C1'' 'C2'' single GTD 'C1'' 'C6'' single GTD 'C1'' 'H1'' single GTD 'C2'' 'N2'' single GTD 'C2'' 'C3'' double GTD 'N2'' O21 double GTD 'N2'' O22 double GTD 'C3'' 'C4'' single GTD 'C3'' 'H3'' single GTD 'C4'' 'N4'' single GTD 'C4'' 'C5'' single GTD 'C4'' 'H4'' single GTD 'N4'' O41 double GTD 'N4'' O42 double GTD 'C5'' 'C6'' double GTD 'C5'' 'H5'' single GTD 'C6'' 'N6'' single GTD 'N6'' O61 double GTD 'N6'' O62 double # data_comp_GTH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GTH N N . 0.000 GTH N1 N . 0.000 GTH CA C . 0.000 GTH C C . 0.000 GTH O O . 0.000 GTH OXT O . 0.000 GTH CB C . 0.000 GTH CG C . 0.000 GTH C1 C . 0.000 GTH O1 O . 0.000 GTH C2 C . 0.000 GTH O2 O . 0.000 GTH C3 C . 0.000 GTH O3 O . 0.000 GTH C4 C . 0.000 GTH O4 O . 0.000 GTH C5 C . 0.000 GTH O5 O . 0.000 GTH C6 C . 0.000 GTH O6 O . 0.000 GTH C7 C . 0.000 GTH O7 O . 0.000 GTH C8 C . 0.000 GTH O8 O . 0.000 GTH C9 C . 0.000 GTH C10 C . 0.000 GTH C11 C . 0.000 GTH O9 O . 0.000 GTH C12 C . 0.000 GTH O10 O . 0.000 GTH C13 C . 0.000 GTH O11 O . 0.000 GTH C14 C . 0.000 GTH HN H . 0.000 GTH HN11 H . 0.000 GTH HN12 H . 0.000 GTH HA H . 0.000 GTH HXT H . 0.000 GTH HB H . 0.000 GTH HG1 H . 0.000 GTH HG2 H . 0.000 GTH HG3 H . 0.000 GTH H1 H . 0.000 GTH H2 H . 0.000 GTH H3 H . 0.000 GTH HO3 H . 0.000 GTH H4 H . 0.000 GTH HO4 H . 0.000 GTH H5 H . 0.000 GTH HO5 H . 0.000 GTH H61 H . 0.000 GTH H62 H . 0.000 GTH HO6 H . 0.000 GTH H7 H . 0.000 GTH H8 H . 0.000 GTH H9 H . 0.000 GTH H10 H . 0.000 GTH H11 H . 0.000 GTH HO9 H . 0.000 GTH H121 H . 0.000 GTH H122 H . 0.000 GTH HOA H . 0.000 GTH H141 H . 0.000 GTH H142 H . 0.000 GTH H143 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GTH N C9 single GTH N C13 single GTH N HN single GTH N1 CA single GTH N1 HN11 single GTH N1 HN12 single GTH CA C single GTH CA CB single GTH CA HA single GTH C O double GTH C OXT single GTH OXT HXT single GTH CB CG single GTH CB O8 single GTH CB HB single GTH CG HG1 single GTH CG HG2 single GTH CG HG3 single GTH C1 O1 single GTH C1 C5 single GTH C1 C6 single GTH C1 H1 single GTH O1 C2 single GTH C2 O2 single GTH C2 C3 single GTH C2 H2 single GTH O2 C10 single GTH C3 O3 single GTH C3 C4 single GTH C3 H3 single GTH O3 HO3 single GTH C4 O4 single GTH C4 C5 single GTH C4 H4 single GTH O4 HO4 single GTH C5 O5 single GTH C5 H5 single GTH O5 HO5 single GTH C6 O6 single GTH C6 H61 single GTH C6 H62 single GTH O6 HO6 single GTH C7 O7 single GTH C7 C11 single GTH C7 C12 single GTH C7 H7 single GTH O7 C8 single GTH C8 O8 single GTH C8 C9 single GTH C8 H8 single GTH C9 C10 single GTH C9 H9 single GTH C10 C11 single GTH C10 H10 single GTH C11 O9 single GTH C11 H11 single GTH O9 HO9 single GTH C12 O10 single GTH C12 H121 single GTH C12 H122 single GTH O10 HOA single GTH C13 O11 double GTH C13 C14 single GTH C14 H141 single GTH C14 H142 single GTH C14 H143 single # data_comp_GTN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GTN PG P . 0.000 GTN N3B N . 0.000 GTN O1G O . 0.000 GTN O2G O . 0.000 GTN O3G O . 0.000 GTN PB P . 0.000 GTN O1B O . 0.000 GTN O2B O . 0.000 GTN PA P . 0.000 GTN O1A O . 0.000 GTN O2A O . 0.000 GTN O3A O . 0.000 GTN O5* O . 0.000 GTN C5* C . 0.000 GTN C4* C . 0.000 GTN O4* O . 0.000 GTN C3* C . 0.000 GTN O3* O . 0.000 GTN C2* C . 0.000 GTN O2* O . 0.000 GTN C1* C . 0.000 GTN N9 N . 0.000 GTN C8 C . 0.000 GTN N7 N . 0.000 GTN C5 C . 0.000 GTN C6 C . 0.000 GTN O6 O . 0.000 GTN N1 N . 0.000 GTN C2 C . 0.000 GTN N2 N . 0.000 GTN N3 N . 0.000 GTN C4 C . 0.000 GTN HOG2 H . 0.000 GTN HOG3 H . 0.000 GTN HOB2 H . 0.000 GTN HOA2 H . 0.000 GTN H3B H . 0.000 GTN H5*1 H . 0.000 GTN H5*2 H . 0.000 GTN H4* H . 0.000 GTN H3*1 H . 0.000 GTN H3*2 H . 0.000 GTN H2*1 H . 0.000 GTN H2*2 H . 0.000 GTN H1* H . 0.000 GTN H8 H . 0.000 GTN H1 H . 0.000 GTN H21 H . 0.000 GTN H22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GTN PG O1G double GTN PG O2G single GTN PG O3G single GTN PG N3B single GTN N3B PB single GTN N3B H3B single GTN O2G HOG2 single GTN O3G HOG3 single GTN PB O1B double GTN PB O2B single GTN PB O3A single GTN O2B HOB2 single GTN PA O1A double GTN PA O2A single GTN PA O3A single GTN PA O5* single GTN O2A HOA2 single GTN O5* C5* single GTN C5* C4* single GTN C5* H5*1 single GTN C5* H5*2 single GTN C4* O4* single GTN C4* C3* single GTN C4* H4* single GTN O4* C1* single GTN C3* O3* single GTN C3* C2* single GTN C3* H3*1 single GTN O3* H3*2 single GTN C2* O2* single GTN C2* C1* single GTN C2* H2*1 single GTN O2* H2*2 single GTN C1* N9 single GTN C1* H1* single GTN N9 C8 single GTN N9 C4 single GTN C8 N7 double GTN C8 H8 single GTN N7 C5 single GTN C5 C6 single GTN C5 C4 double GTN C6 O6 double GTN C6 N1 single GTN N1 C2 single GTN N1 H1 single GTN C2 N2 single GTN C2 N3 double GTN N2 H21 single GTN N2 H22 single GTN N3 C4 single # data_comp_GTO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GTO PG P . 0.000 GTO O1G O . 0.000 GTO O2G O . 0.000 GTO O3G O . 0.000 GTO C3B C . 0.000 GTO PB P . 0.000 GTO O1B O . 0.000 GTO O2B O . 0.000 GTO O3A O . 0.000 GTO PA P . 0.000 GTO O1A O . 0.000 GTO O2A O . 0.000 GTO O5* O . 0.000 GTO C5* C . 0.000 GTO C4* C . 0.000 GTO O4* O . 0.000 GTO C3* C . 0.000 GTO O3* O . 0.000 GTO C2* C . 0.000 GTO O2* O . 0.000 GTO C1* C . 0.000 GTO N9 N . 0.000 GTO C8 C . 0.000 GTO N7 N . 0.000 GTO C5 C . 0.000 GTO C6 C . 0.000 GTO O6 O . 0.000 GTO N1 N . 0.000 GTO C2 C . 0.000 GTO N2 N . 0.000 GTO N3 N . 0.000 GTO C4 C . 0.000 GTO HOG2 H . 0.000 GTO HOG3 H . 0.000 GTO H3B1 H . 0.000 GTO H3B2 H . 0.000 GTO HOB2 H . 0.000 GTO HOA2 H . 0.000 GTO H5*1 H . 0.000 GTO H5*2 H . 0.000 GTO H4* H . 0.000 GTO H3* H . 0.000 GTO HO3* H . 0.000 GTO H2* H . 0.000 GTO HO2* H . 0.000 GTO H1* H . 0.000 GTO H8 H . 0.000 GTO HN1 H . 0.000 GTO HN21 H . 0.000 GTO HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GTO PG O1G double GTO PG O2G single GTO PG O3G single GTO PG C3B single GTO O2G HOG2 single GTO O3G HOG3 single GTO C3B PB single GTO C3B H3B1 single GTO C3B H3B2 single GTO PB O1B double GTO PB O2B single GTO PB O3A single GTO O2B HOB2 single GTO O3A PA single GTO PA O1A double GTO PA O2A single GTO PA O5* single GTO O2A HOA2 single GTO O5* C5* single GTO C5* C4* single GTO C5* H5*1 single GTO C5* H5*2 single GTO C4* O4* single GTO C4* C3* single GTO C4* H4* single GTO O4* C1* single GTO C3* O3* single GTO C3* C2* single GTO C3* H3* single GTO O3* HO3* single GTO C2* O2* single GTO C2* C1* single GTO C2* H2* single GTO O2* HO2* single GTO C1* N9 single GTO C1* H1* single GTO N9 C8 single GTO N9 C4 single GTO C8 N7 double GTO C8 H8 single GTO N7 C5 single GTO C5 C6 single GTO C5 C4 double GTO C6 O6 double GTO C6 N1 single GTO N1 C2 single GTO N1 HN1 single GTO C2 N2 single GTO C2 N3 double GTO N2 HN21 single GTO N2 HN22 single GTO N3 C4 single # data_comp_GTS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GTS N1 N . 0.000 GTS CA1 C . 0.000 GTS C1 C . 0.000 GTS O11 O . 0.000 GTS O12 O . 0.000 GTS CB1 C . 0.000 GTS CG1 C . 0.000 GTS CD1 C . 0.000 GTS OE1 O . 0.000 GTS N2 N . 0.000 GTS CA2 C . 0.000 GTS C2 C . 0.000 GTS O2 O . 0.000 GTS CB2 C . 0.000 GTS SG2 S . 0.000 GTS O1S O . 0.000 GTS O2S O . 0.000 GTS O3S O . 0.000 GTS N3 N . 0.000 GTS CA3 C . 0.000 GTS C3 C . 0.000 GTS O31 O . 0.000 GTS O32 O . 0.000 GTS HB21 H . 0.000 GTS HB22 H . 0.000 GTS HA2 H . 0.000 GTS HN2 H . 0.000 GTS HG11 H . 0.000 GTS HG12 H . 0.000 GTS HB11 H . 0.000 GTS HB12 H . 0.000 GTS HA1 H . 0.000 GTS HN11 H . 0.000 GTS HN12 H . 0.000 GTS HN3 H . 0.000 GTS HA31 H . 0.000 GTS HA32 H . 0.000 GTS HO2 H . 0.000 GTS HO3 H . 0.000 GTS HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GTS N1 CA1 single GTS N1 HN11 single GTS N1 HN12 single GTS CA1 C1 single GTS CA1 CB1 single GTS CA1 HA1 single GTS C1 O11 double GTS C1 O12 single GTS O12 HO2 single GTS CB1 CG1 single GTS CB1 HB11 single GTS CB1 HB12 single GTS CG1 CD1 single GTS CG1 HG11 single GTS CG1 HG12 single GTS CD1 OE1 double GTS CD1 N2 single GTS N2 CA2 single GTS N2 HN2 single GTS CA2 C2 single GTS CA2 CB2 single GTS CA2 HA2 single GTS C2 O2 double GTS C2 N3 single GTS CB2 SG2 single GTS CB2 HB21 single GTS CB2 HB22 single GTS SG2 O1S double GTS SG2 O2S double GTS SG2 O3S single GTS O3S HOS3 single GTS N3 CA3 single GTS N3 HN3 single GTS CA3 C3 single GTS CA3 HA31 single GTS CA3 HA32 single GTS C3 O31 single GTS C3 O32 double GTS O31 HO3 single # data_comp_GUA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GUA C1 C . 0.000 GUA C2 C . 0.000 GUA C3 C . 0.000 GUA C4 C . 0.000 GUA C5 C . 0.000 GUA O1 O . 0.000 GUA O2 O . 0.000 GUA O3 O . 0.000 GUA O4 O . 0.000 GUA H21 H . 0.000 GUA H22 H . 0.000 GUA H31 H . 0.000 GUA H32 H . 0.000 GUA H41 H . 0.000 GUA H42 H . 0.000 GUA HO2 H . 0.000 GUA HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GUA C1 C2 single GUA C1 O1 double GUA C1 O2 single GUA C2 C3 single GUA C2 H21 single GUA C2 H22 single GUA C3 C4 single GUA C3 H31 single GUA C3 H32 single GUA C4 C5 single GUA C4 H41 single GUA C4 H42 single GUA C5 O3 double GUA C5 O4 single GUA O2 HO2 single GUA O4 HO4 single # data_comp_GUD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GUD N1 N . 0.000 GUD C2 C . 0.000 GUD N3 N . 0.000 GUD C4 C . 0.000 GUD C5 C . 0.000 GUD C6 C . 0.000 GUD O2 O . 0.000 GUD O4 O . 0.000 GUD C1* C . 0.000 GUD C2* C . 0.000 GUD O2* O . 0.000 GUD C3* C . 0.000 GUD C4* C . 0.000 GUD O4* O . 0.000 GUD O3* O . 0.000 GUD C5* C . 0.000 GUD O5* O . 0.000 GUD PA P . 0.000 GUD O1A O . 0.000 GUD O2A O . 0.000 GUD O3A O . 0.000 GUD PB P . 0.000 GUD O1B O . 0.000 GUD O2B O . 0.000 GUD O3B O . 0.000 GUD 'C1'' C . 0.000 GUD 'C2'' C . 0.000 GUD 'C3'' C . 0.000 GUD 'C4'' C . 0.000 GUD 'C5'' C . 0.000 GUD 'C6'' C . 0.000 GUD 'O2'' O . 0.000 GUD 'O3'' O . 0.000 GUD 'O4'' O . 0.000 GUD 'O5'' O . 0.000 GUD 'O6'' O . 0.000 GUD HN3 H . 0.000 GUD H5 H . 0.000 GUD H6 H . 0.000 GUD H1* H . 0.000 GUD H2* H . 0.000 GUD HO2* H . 0.000 GUD H3* H . 0.000 GUD HO3* H . 0.000 GUD H4* H . 0.000 GUD H5*1 H . 0.000 GUD H5*2 H . 0.000 GUD HOA2 H . 0.000 GUD HOB2 H . 0.000 GUD 'H1'' H . 0.000 GUD 'H2'' H . 0.000 GUD 'H3'' H . 0.000 GUD 'H4'' H . 0.000 GUD 'H5'' H . 0.000 GUD 'H6'1' H . 0.000 GUD 'H6'2' H . 0.000 GUD 'HO2'' H . 0.000 GUD 'HO3'' H . 0.000 GUD 'HO4'' H . 0.000 GUD 'HO6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GUD N1 C2 single GUD N1 C6 single GUD N1 C1* single GUD C2 N3 single GUD C2 O2 double GUD N3 C4 single GUD N3 HN3 single GUD C4 C5 single GUD C4 O4 double GUD C5 C6 double GUD C5 H5 single GUD C6 H6 single GUD C1* C2* single GUD C1* O4* single GUD C1* H1* single GUD C2* C3* single GUD C2* O2* single GUD C2* H2* single GUD O2* HO2* single GUD C3* C4* single GUD C3* O3* single GUD C3* H3* single GUD C4* O4* single GUD C4* C5* single GUD C4* H4* single GUD O3* HO3* single GUD C5* O5* single GUD C5* H5*1 single GUD C5* H5*2 single GUD O5* PA single GUD PA O1A double GUD PA O2A single GUD PA O3A single GUD O2A HOA2 single GUD O3A PB single GUD PB O1B double GUD PB O2B single GUD PB O3B single GUD O2B HOB2 single GUD O3B 'C1'' single GUD 'C1'' 'C2'' single GUD 'C1'' 'O5'' single GUD 'C1'' 'H1'' single GUD 'C2'' 'C3'' single GUD 'C2'' 'O2'' single GUD 'C2'' 'H2'' single GUD 'C3'' 'C4'' single GUD 'C3'' 'O3'' single GUD 'C3'' 'H3'' single GUD 'C4'' 'C5'' single GUD 'C4'' 'O4'' single GUD 'C4'' 'H4'' single GUD 'C5'' 'C6'' single GUD 'C5'' 'O5'' single GUD 'C5'' 'H5'' single GUD 'C6'' 'O6'' single GUD 'C6'' 'H6'1' single GUD 'C6'' 'H6'2' single GUD 'O2'' 'HO2'' single GUD 'O3'' 'HO3'' single GUD 'O4'' 'HO4'' single GUD 'O6'' 'HO6'' single # data_comp_GUM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GUM O1 O . 0.000 GUM C2 C . 0.000 GUM O2 O . 0.000 GUM C3 C . 0.000 GUM C4 C . 0.000 GUM C5 C . 0.000 GUM C6 C . 0.000 GUM C7 C . 0.000 GUM C8 C . 0.000 GUM C1 C . 0.000 GUM C9 C . 0.000 GUM C10 C . 0.000 GUM O3 O . 0.000 GUM C11 C . 0.000 GUM C12 C . 0.000 GUM C13 C . 0.000 GUM C14 C . 0.000 GUM C15 C . 0.000 GUM O4 O . 0.000 GUM N1 N . 0.000 GUM C16 C . 0.000 GUM O5 O . 0.000 GUM C17 C . 0.000 GUM O6 O . 0.000 GUM C18 C . 0.000 GUM O7 O . 0.000 GUM O8 O . 0.000 GUM C19 C . 0.000 GUM C20 C . 0.000 GUM C21 C . 0.000 GUM C22 C . 0.000 GUM C23 C . 0.000 GUM O9 O . 0.000 GUM N2 N . 0.000 GUM O10 O . 0.000 GUM C24 C . 0.000 GUM O11 O . 0.000 GUM C25 C . 0.000 GUM O12 O . 0.000 GUM C26 C . 0.000 GUM O13 O . 0.000 GUM H2 H . 0.000 GUM H3 H . 0.000 GUM H5 H . 0.000 GUM H7 H . 0.000 GUM H101 H . 0.000 GUM H102 H . 0.000 GUM H103 H . 0.000 GUM H11 H . 0.000 GUM H12 H . 0.000 GUM H13 H . 0.000 GUM H14 H . 0.000 GUM H15 H . 0.000 GUM HN1 H . 0.000 GUM H161 H . 0.000 GUM H162 H . 0.000 GUM HO5 H . 0.000 GUM H181 H . 0.000 GUM H182 H . 0.000 GUM H183 H . 0.000 GUM HO8 H . 0.000 GUM H19 H . 0.000 GUM H20 H . 0.000 GUM H21 H . 0.000 GUM H22 H . 0.000 GUM H23 H . 0.000 GUM HN2 H . 0.000 GUM HOA H . 0.000 GUM H241 H . 0.000 GUM H242 H . 0.000 GUM HOB H . 0.000 GUM H261 H . 0.000 GUM H262 H . 0.000 GUM H263 H . 0.000 GUM HOD H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GUM O1 C6 single GUM O1 C9 single GUM C2 C3 double GUM C2 C1 single GUM C2 H2 single GUM O2 C9 double GUM C3 C4 single GUM C3 H3 single GUM C4 C5 double GUM C4 O3 single GUM C5 C6 single GUM C5 H5 single GUM C6 C1 double GUM C7 C8 double GUM C7 C9 single GUM C7 H7 single GUM C8 C1 single GUM C8 C10 single GUM C10 H101 single GUM C10 H102 single GUM C10 H103 single GUM O3 C11 single GUM C11 C12 single GUM C11 O4 single GUM C11 H11 single GUM C12 C13 single GUM C12 N1 single GUM C12 H12 single GUM C13 C14 single GUM C13 O8 single GUM C13 H13 single GUM C14 C15 single GUM C14 O7 single GUM C14 H14 single GUM C15 O4 single GUM C15 C16 single GUM C15 H15 single GUM N1 C17 single GUM N1 HN1 single GUM C16 O5 single GUM C16 H161 single GUM C16 H162 single GUM O5 HO5 single GUM C17 O6 double GUM C17 C18 single GUM C18 H181 single GUM C18 H182 single GUM C18 H183 single GUM O7 C19 single GUM O8 HO8 single GUM C19 C20 single GUM C19 O9 single GUM C19 H19 single GUM C20 C21 single GUM C20 N2 single GUM C20 H20 single GUM C21 C22 single GUM C21 O13 single GUM C21 H21 single GUM C22 C23 single GUM C22 O10 single GUM C22 H22 single GUM C23 O9 single GUM C23 C24 single GUM C23 H23 single GUM N2 C25 single GUM N2 HN2 single GUM O10 HOA single GUM C24 O11 single GUM C24 H241 single GUM C24 H242 single GUM O11 HOB single GUM C25 O12 double GUM C25 C26 single GUM C26 H261 single GUM C26 H262 single GUM C26 H263 single GUM O13 HOD single # data_comp_GUN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GUN N9 N . 0.000 GUN C8 C . 0.000 GUN N7 N . 0.000 GUN C5 C . 0.000 GUN C6 C . 0.000 GUN O6 O . 0.000 GUN N1 N . 0.000 GUN C2 C . 0.000 GUN N2 N . 0.000 GUN N3 N . 0.000 GUN C4 C . 0.000 GUN H8 H . 0.000 GUN HN7 H . 0.000 GUN HN1 H . 0.000 GUN HN21 H . 0.000 GUN HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GUN N9 C8 double GUN N9 C4 single GUN C8 N7 single GUN C8 H8 single GUN N7 C5 single GUN N7 HN7 single GUN C5 C6 single GUN C5 C4 double GUN C6 O6 double GUN C6 N1 single GUN N1 C2 single GUN N1 HN1 single GUN C2 N2 single GUN C2 N3 double GUN N2 HN21 single GUN N2 HN22 single GUN N3 C4 single # data_comp_GUP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GUP O5 O . 0.000 GUP C1 C . 0.000 GUP O1 O . 0.000 GUP C2 C . 0.000 GUP O2 O . 0.000 GUP C3 C . 0.000 GUP O3 O . 0.000 GUP C4 C . 0.000 GUP O4 O . 0.000 GUP C5 C . 0.000 GUP C6 C . 0.000 GUP O6 O . 0.000 GUP H1 H . 0.000 GUP HO1 H . 0.000 GUP H2 H . 0.000 GUP H3 H . 0.000 GUP HO3 H . 0.000 GUP H4 H . 0.000 GUP HO4 H . 0.000 GUP H5 H . 0.000 GUP H61 H . 0.000 GUP H62 H . 0.000 GUP HO6 H . 0.000 GUP HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GUP O5 C1 single GUP O5 C5 single GUP C1 H1 single GUP C1 C2 single GUP C1 O1 single GUP O1 HO1 single GUP C2 H2 single GUP C2 O2 single GUP C2 C3 single GUP O2 HO2 single GUP C3 H3 single GUP C3 O3 single GUP C3 C4 single GUP O3 HO3 single GUP C4 H4 single GUP C4 O4 single GUP C4 C5 single GUP O4 HO4 single GUP C5 H5 single GUP C5 C6 single GUP C6 H61 single GUP C6 H62 single GUP C6 O6 single GUP O6 HO6 single # data_comp_GUR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GUR C1 C . 0.000 GUR O1 O . 0.000 GUR N1 N . 0.000 GUR C2 C . 0.000 GUR C3 C . 0.000 GUR N2 N . 0.000 GUR 'N1'' N . 0.000 GUR 'C1'' C . 0.000 GUR 'O1'' O . 0.000 GUR 'N2'' N . 0.000 GUR HN1 H . 0.000 GUR H2 H . 0.000 GUR H3 H . 0.000 GUR HN2 H . 0.000 GUR 'HN1'' H . 0.000 GUR 'HN2'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GUR C1 N1 single GUR C1 N2 single GUR C1 O1 double GUR N1 C2 single GUR N1 HN1 single GUR C2 C3 single GUR C2 'N1'' single GUR C2 H2 single GUR C3 N2 single GUR C3 'N2'' single GUR C3 H3 single GUR N2 HN2 single GUR 'N1'' 'C1'' single GUR 'N1'' 'HN1'' single GUR 'C1'' 'N2'' single GUR 'C1'' 'O1'' double GUR 'N2'' 'HN2'' single # data_comp_GW3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GW3 C1 C . 0.000 GW3 C2 C . 0.000 GW3 C3 C . 0.000 GW3 N4 N . 0.000 GW3 C5 C . 0.000 GW3 N6 N . 0.000 GW3 N7 N . 0.000 GW3 C8 C . 0.000 GW3 C9 C . 0.000 GW3 C12 C . 0.000 GW3 C13 C . 0.000 GW3 C14 C . 0.000 GW3 C15 C . 0.000 GW3 N16 N . 0.000 GW3 N19 N . 0.000 GW3 C25 C . 0.000 GW3 C27 C . 0.000 GW3 C30 C . 0.000 GW3 C34 C . 0.000 GW3 C37 C . 0.000 GW3 H8 H . 0.000 GW3 H9 H . 0.000 GW3 HN71 H . 0.000 GW3 HN72 H . 0.000 GW3 HN91 H . 0.000 GW3 HN92 H . 0.000 GW3 H14 H . 0.000 GW3 H15 H . 0.000 GW3 H25 H . 0.000 GW3 H271 H . 0.000 GW3 H272 H . 0.000 GW3 H301 H . 0.000 GW3 H302 H . 0.000 GW3 H303 H . 0.000 GW3 H341 H . 0.000 GW3 H342 H . 0.000 GW3 H371 H . 0.000 GW3 H372 H . 0.000 GW3 H373 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GW3 C1 C2 double GW3 C1 C8 single GW3 C1 N6 single GW3 C2 C13 single GW3 C2 C3 single GW3 C3 N7 single GW3 C3 N4 double GW3 N4 C5 single GW3 C5 N19 single GW3 C5 N6 double GW3 N7 HN71 single GW3 N7 HN72 single GW3 C8 C9 double GW3 C8 H8 single GW3 C9 C12 single GW3 C9 H9 single GW3 C12 C13 double GW3 C12 N16 single GW3 C13 C14 single GW3 C14 C15 double GW3 C14 H14 single GW3 C15 N16 single GW3 C15 H15 single GW3 N16 C25 single GW3 N19 HN91 single GW3 N19 HN92 single GW3 C25 C34 single GW3 C25 C27 single GW3 C25 H25 single GW3 C27 C30 single GW3 C27 H271 single GW3 C27 H272 single GW3 C30 H301 single GW3 C30 H302 single GW3 C30 H303 single GW3 C34 C37 single GW3 C34 H341 single GW3 C34 H342 single GW3 C37 H371 single GW3 C37 H372 single GW3 C37 H373 single # data_comp_H2B # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge H2B N1 N . 0.000 H2B C2 C . 0.000 H2B N2 N . 0.000 H2B N3 N . 0.000 H2B C4 C . 0.000 H2B O4 O . 0.000 H2B C4A C . 0.000 H2B C8A C . 0.000 H2B N5 N . 0.000 H2B N8 N . 0.000 H2B C6 C . 0.000 H2B C7 C . 0.000 H2B C9 C . 0.000 H2B O9 O . 0.000 H2B C10 C . 0.000 H2B C11 C . 0.000 H2B O10 O . 0.000 H2B H6 H . 0.000 H2B H71 H . 0.000 H2B H72 H . 0.000 H2B H8 H . 0.000 H2B H9 H . 0.000 H2B H9O1 H . 0.000 H2B H10 H . 0.000 H2B H113 H . 0.000 H2B H112 H . 0.000 H2B H111 H . 0.000 H2B H1O1 H . 0.000 H2B H22 H . 0.000 H2B H21 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type H2B N1 C2 single H2B N1 C8A double H2B C2 N2 single H2B C2 N3 double H2B N2 H22 single H2B N2 H21 single H2B N3 C4 single H2B C4 O4 double H2B C4 C4A single H2B C4A C8A single H2B C4A N5 double H2B C8A N8 single H2B N5 C6 single H2B N8 C7 single H2B N8 H8 single H2B C6 C7 single H2B C6 C9 single H2B C6 H6 single H2B C7 H71 single H2B C7 H72 single H2B C9 O9 single H2B C9 C10 single H2B C9 H9 single H2B O9 H9O1 single H2B C10 C11 single H2B C10 O10 single H2B C10 H10 single H2B C11 H113 single H2B C11 H112 single H2B C11 H111 single H2B O10 H1O1 single # data_comp_H2P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge H2P C1 C . 0.000 H2P C2 C . 0.000 H2P C3 C . 0.000 H2P C4 C . 0.000 H2P C5 C . 0.000 H2P C6 C . 0.000 H2P C7 C . 0.000 H2P O1 O . 0.000 H2P O2 O . 0.000 H2P O3 O . 0.000 H2P O4 O . 0.000 H2P O5 O . 0.000 H2P O6 O . 0.000 H2P P P . 0.000 H2P OP1 O . 0.000 H2P OP2 O . 0.000 H2P OP3 O . 0.000 H2P H2 H . 0.000 H2P H3 H . 0.000 H2P H4 H . 0.000 H2P H5 H . 0.000 H2P H61 H . 0.000 H2P H62 H . 0.000 H2P H71 H . 0.000 H2P H72 H . 0.000 H2P H73 H . 0.000 H2P HO2 H . 0.000 H2P HO3 H . 0.000 H2P HO4 H . 0.000 H2P HO6 H . 0.000 H2P HOP2 H . 0.000 H2P HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type H2P C1 C2 single H2P C1 C7 single H2P C1 O1 single H2P C1 O5 single H2P C2 C3 single H2P C2 O2 single H2P C2 H2 single H2P C3 C4 single H2P C3 O3 single H2P C3 H3 single H2P C4 C5 single H2P C4 O4 single H2P C4 H4 single H2P C5 C6 single H2P C5 O5 single H2P C5 H5 single H2P C6 O6 single H2P C6 H61 single H2P C6 H62 single H2P C7 H71 single H2P C7 H72 single H2P C7 H73 single H2P O1 P single H2P O2 HO2 single H2P O3 HO3 single H2P O4 HO4 single H2P O6 HO6 single H2P P OP1 double H2P P OP2 single H2P P OP3 single H2P OP2 HOP2 single H2P OP3 HOP3 single # data_comp_H4B # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge H4B N1 N . 0.000 H4B C2 C . 0.000 H4B N2 N . 0.000 H4B N3 N . 0.000 H4B C4 C . 0.000 H4B O4 O . 0.000 H4B C4A C . 0.000 H4B C8A C . 0.000 H4B N5 N . 0.000 H4B N8 N . 0.000 H4B C6 C . 0.000 H4B C7 C . 0.000 H4B C9 C . 0.000 H4B O9 O . 0.000 H4B C10 C . 0.000 H4B C11 C . 0.000 H4B O10 O . 0.000 H4B HN21 H . 0.000 H4B HN22 H . 0.000 H4B HN3 H . 0.000 H4B HN5 H . 0.000 H4B HN8 H . 0.000 H4B H6 H . 0.000 H4B H71 H . 0.000 H4B H72 H . 0.000 H4B H9 H . 0.000 H4B HO9 H . 0.000 H4B H10 H . 0.000 H4B H111 H . 0.000 H4B H112 H . 0.000 H4B H113 H . 0.000 H4B HO0 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type H4B N1 C2 double H4B N1 C8A single H4B C2 N2 single H4B C2 N3 single H4B N2 HN21 single H4B N2 HN22 single H4B N3 C4 single H4B N3 HN3 single H4B C4 O4 double H4B C4 C4A single H4B C4A C8A double H4B C4A N5 single H4B C8A N8 single H4B N5 C6 single H4B N5 HN5 single H4B N8 C7 single H4B N8 HN8 single H4B C6 C7 single H4B C6 C9 single H4B C6 H6 single H4B C7 H71 single H4B C7 H72 single H4B C9 O9 single H4B C9 C10 single H4B C9 H9 single H4B O9 HO9 single H4B C10 C11 single H4B C10 O10 single H4B C10 H10 single H4B C11 H111 single H4B C11 H112 single H4B C11 H113 single H4B O10 HO0 single # data_comp_H5M # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge H5M N N . 0.000 H5M CA C . 0.000 H5M C C . 0.000 H5M O O . 0.000 H5M OXT O . 0.000 H5M CB C . 0.000 H5M CG C . 0.000 H5M CD C . 0.000 H5M OB O . 0.000 H5M CD1 C . 0.000 H5M HN H . 0.000 H5M HA H . 0.000 H5M HB H . 0.000 H5M HG1 H . 0.000 H5M HG2 H . 0.000 H5M HD H . 0.000 H5M HOB H . 0.000 H5M HD11 H . 0.000 H5M HD12 H . 0.000 H5M HD13 H . 0.000 H5M HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type H5M N CA single H5M N CD single H5M N HN single H5M CA C single H5M CA CB single H5M CA HA single H5M C O double H5M C OXT single H5M OXT HXT single H5M CB CG single H5M CB OB single H5M CB HB single H5M CG CD single H5M CG HG1 single H5M CG HG2 single H5M CD CD1 single H5M CD HD single H5M OB HOB single H5M CD1 HD11 single H5M CD1 HD12 single H5M CD1 HD13 single # data_comp_H5P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge H5P C2 C . 0.000 H5P O2 O . 0.000 H5P N3 N . 0.000 H5P C4 C . 0.000 H5P O4 O . 0.000 H5P N5 N . 0.000 H5P 'C1'' C . 0.000 H5P 'C2'' C . 0.000 H5P 'O2'' O . 0.000 H5P 'C3'' C . 0.000 H5P 'O3'' O . 0.000 H5P 'C4'' C . 0.000 H5P 'O4'' O . 0.000 H5P 'C5'' C . 0.000 H5P 'O5'' O . 0.000 H5P P P . 0.000 H5P O1P O . 0.000 H5P O2P O . 0.000 H5P O3P O . 0.000 H5P HN3 H . 0.000 H5P HN5 H . 0.000 H5P 'H2'' H . 0.000 H5P 'HO2'' H . 0.000 H5P 'H3'' H . 0.000 H5P 'HO3'' H . 0.000 H5P 'H4'' H . 0.000 H5P 'H5'1' H . 0.000 H5P 'H5'2' H . 0.000 H5P HOP2 H . 0.000 H5P HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type H5P C2 'C1'' single H5P C2 N3 single H5P C2 O2 double H5P N3 C4 single H5P N3 HN3 single H5P C4 N5 single H5P C4 O4 double H5P N5 'C1'' single H5P N5 HN5 single H5P 'C1'' 'C2'' single H5P 'C1'' 'O4'' single H5P 'C2'' 'C3'' single H5P 'C2'' 'O2'' single H5P 'C2'' 'H2'' single H5P 'O2'' 'HO2'' single H5P 'C3'' 'C4'' single H5P 'C3'' 'O3'' single H5P 'C3'' 'H3'' single H5P 'O3'' 'HO3'' single H5P 'C4'' 'C5'' single H5P 'C4'' 'O4'' single H5P 'C4'' 'H4'' single H5P 'C5'' 'O5'' single H5P 'C5'' 'H5'1' single H5P 'C5'' 'H5'2' single H5P 'O5'' P single H5P P O1P double H5P P O2P single H5P P O3P single H5P O2P HOP2 single H5P O3P HOP3 single # data_comp_HAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAA C1 C . 0.000 HAA C2 C . 0.000 HAA 'C1'' C . 0.000 HAA 'C2'' C . 0.000 HAA 'C3'' C . 0.000 HAA 'O3'' O . 0.000 HAA 'C4'' C . 0.000 HAA 'O4'' O . 0.000 HAA 'C5'' C . 0.000 HAA 'C6'' C . 0.000 HAA O1 O . 0.000 HAA O2 O . 0.000 HAA H21 H . 0.000 HAA H22 H . 0.000 HAA 'H2'' H . 0.000 HAA HO3 H . 0.000 HAA HO4 H . 0.000 HAA 'H5'' H . 0.000 HAA 'H6'' H . 0.000 HAA HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAA C1 C2 single HAA C1 O1 double HAA C1 O2 single HAA C2 'C1'' single HAA C2 H21 single HAA C2 H22 single HAA 'C1'' 'C2'' double HAA 'C1'' 'C6'' single HAA 'C2'' 'C3'' single HAA 'C2'' 'H2'' single HAA 'C3'' 'C4'' double HAA 'C3'' 'O3'' single HAA 'O3'' HO3 single HAA 'C4'' 'C5'' single HAA 'C4'' 'O4'' single HAA 'O4'' HO4 single HAA 'C5'' 'C6'' double HAA 'C5'' 'H5'' single HAA 'C6'' 'H6'' single HAA O2 HO2 single # data_comp_HAB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAB C1 C . 0.000 HAB C2 C . 0.000 HAB C3 C . 0.000 HAB C4 C . 0.000 HAB C5 C . 0.000 HAB C6 C . 0.000 HAB 'C1'' C . 0.000 HAB 'C2'' C . 0.000 HAB 'C3'' C . 0.000 HAB 'C4'' C . 0.000 HAB 'C5'' C . 0.000 HAB 'C6'' C . 0.000 HAB C C . 0.000 HAB N1 N . 0.000 HAB 'N1'' N . 0.000 HAB O O . 0.000 HAB OXT O . 0.000 HAB 'O4'' O . 0.000 HAB H3 H . 0.000 HAB H4 H . 0.000 HAB H5 H . 0.000 HAB H6 H . 0.000 HAB 'H2'' H . 0.000 HAB 'H3'' H . 0.000 HAB 'H5'' H . 0.000 HAB 'H6'' H . 0.000 HAB HXT H . 0.000 HAB 'HO4'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAB C1 C2 single HAB C1 C6 double HAB C1 N1 single HAB C2 C3 double HAB C2 C single HAB C3 C4 single HAB C3 H3 single HAB C4 C5 double HAB C4 H4 single HAB C5 C6 single HAB C5 H5 single HAB C6 H6 single HAB 'C1'' 'C2'' single HAB 'C1'' 'C6'' double HAB 'C1'' 'N1'' single HAB 'C2'' 'C3'' double HAB 'C2'' 'H2'' single HAB 'C3'' 'C4'' single HAB 'C3'' 'H3'' single HAB 'C4'' 'C5'' double HAB 'C4'' 'O4'' single HAB 'C5'' 'C6'' single HAB 'C5'' 'H5'' single HAB 'C6'' 'H6'' single HAB C O double HAB C OXT single HAB N1 'N1'' double HAB OXT HXT single HAB 'O4'' 'HO4'' single # data_comp_HAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAC C1 C . 0.000 HAC C2 C . 0.000 HAC C3 C . 0.000 HAC C4 C . 0.000 HAC C5 C . 0.000 HAC C6 C . 0.000 HAC C7 C . 0.000 HAC C8 C . 0.000 HAC C9 C . 0.000 HAC N8 N . 0.000 HAC O1 O . 0.000 HAC O2 O . 0.000 HAC H1 H . 0.000 HAC H21 H . 0.000 HAC H22 H . 0.000 HAC H31 H . 0.000 HAC H32 H . 0.000 HAC H41 H . 0.000 HAC H42 H . 0.000 HAC H51 H . 0.000 HAC H52 H . 0.000 HAC H61 H . 0.000 HAC H62 H . 0.000 HAC H71 H . 0.000 HAC H72 H . 0.000 HAC H8 H . 0.000 HAC HN81 H . 0.000 HAC HN82 H . 0.000 HAC HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAC C1 C2 single HAC C1 C6 single HAC C1 C7 single HAC C1 H1 single HAC C2 C3 single HAC C2 H21 single HAC C2 H22 single HAC C3 C4 single HAC C3 H31 single HAC C3 H32 single HAC C4 C5 single HAC C4 H41 single HAC C4 H42 single HAC C5 C6 single HAC C5 H51 single HAC C5 H52 single HAC C6 H61 single HAC C6 H62 single HAC C7 C8 single HAC C7 H71 single HAC C7 H72 single HAC C8 N8 single HAC C8 C9 single HAC C8 H8 single HAC C9 O1 double HAC C9 O2 single HAC N8 HN81 single HAC N8 HN82 single HAC O2 HO2 single # data_comp_HAD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAD C1 C . 0.000 HAD C2 C . 0.000 HAD O1 O . 0.000 HAD O2 O . 0.000 HAD N N . 0.000 HAD OH O . 0.000 HAD C C . 0.000 HAD O O . 0.000 HAD OXT O . 0.000 HAD H11 H . 0.000 HAD H12 H . 0.000 HAD HO2 H . 0.000 HAD HO H . 0.000 HAD HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAD C1 C2 single HAD C1 N single HAD C1 H11 single HAD C1 H12 single HAD C2 O1 double HAD C2 O2 single HAD O2 HO2 single HAD N C single HAD N OH single HAD OH HO single HAD C O double HAD C OXT single HAD OXT HXT single # data_comp_HAE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAE C1 C . 0.000 HAE C2 C . 0.000 HAE O2 O . 0.000 HAE N N . 0.000 HAE O O . 0.000 HAE H11 H . 0.000 HAE H12 H . 0.000 HAE H13 H . 0.000 HAE HN H . 0.000 HAE HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAE C1 C2 single HAE C1 H11 single HAE C1 H12 single HAE C1 H13 single HAE C2 N single HAE C2 O2 double HAE N O single HAE N HN single HAE O HO single # data_comp_HAG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAG C1 C . 0.000 HAG C2 C . 0.000 HAG C3 C . 0.000 HAG N1 N . 0.000 HAG CA1 C . 0.000 HAG O11 O . 0.000 HAG O12 O . 0.000 HAG CB1 C . 0.000 HAG CG1 C . 0.000 HAG CD1 C . 0.000 HAG OE1 O . 0.000 HAG N2 N . 0.000 HAG CA2 C . 0.000 HAG O2 O . 0.000 HAG CB2 C . 0.000 HAG SG2 S . 0.000 HAG N3 N . 0.000 HAG CA3 C . 0.000 HAG O31 O . 0.000 HAG O32 O . 0.000 HAG C41 C . 0.000 HAG C42 C . 0.000 HAG O42 O . 0.000 HAG C43 C . 0.000 HAG O43 O . 0.000 HAG C44 C . 0.000 HAG C45 C . 0.000 HAG C46 C . 0.000 HAG C47 C . 0.000 HAG C48 C . 0.000 HAG C49 C . 0.000 HAG H491 H . 0.000 HAG H492 H . 0.000 HAG H493 H . 0.000 HAG H481 H . 0.000 HAG H482 H . 0.000 HAG H471 H . 0.000 HAG H472 H . 0.000 HAG H461 H . 0.000 HAG H462 H . 0.000 HAG H451 H . 0.000 HAG H452 H . 0.000 HAG HC44 H . 0.000 HAG HC41 H . 0.000 HAG H421 H . 0.000 HAG H422 H . 0.000 HAG HC43 H . 0.000 HAG HO42 H . 0.000 HAG HB21 H . 0.000 HAG HB22 H . 0.000 HAG HCA2 H . 0.000 HAG HN31 H . 0.000 HAG HA31 H . 0.000 HAG HA32 H . 0.000 HAG HO31 H . 0.000 HAG HN21 H . 0.000 HAG HG12 H . 0.000 HAG HG11 H . 0.000 HAG HB11 H . 0.000 HAG HB12 H . 0.000 HAG HCA1 H . 0.000 HAG HO11 H . 0.000 HAG HN11 H . 0.000 HAG HN12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAG C1 CA1 single HAG C1 O11 single HAG C1 O12 double HAG C2 CA2 single HAG C2 O2 double HAG C2 N3 single HAG C3 CA3 single HAG C3 O31 single HAG C3 O32 double HAG N1 CA1 single HAG N1 HN11 single HAG N1 HN12 single HAG CA1 CB1 single HAG CA1 HCA1 single HAG O11 HO11 single HAG CB1 CG1 single HAG CB1 HB11 single HAG CB1 HB12 single HAG CG1 CD1 single HAG CG1 HG12 single HAG CG1 HG11 single HAG CD1 OE1 double HAG CD1 N2 single HAG N2 CA2 single HAG N2 HN21 single HAG CA2 CB2 single HAG CA2 HCA2 single HAG CB2 SG2 single HAG CB2 HB21 single HAG CB2 HB22 single HAG SG2 C41 single HAG N3 CA3 single HAG N3 HN31 single HAG CA3 HA31 single HAG CA3 HA32 single HAG O31 HO31 single HAG C41 C42 single HAG C41 C44 single HAG C41 HC41 single HAG C42 C43 single HAG C42 H421 single HAG C42 H422 single HAG O42 C43 single HAG O42 HO42 single HAG C43 O43 single HAG C43 HC43 single HAG O43 C44 single HAG C44 C45 single HAG C44 HC44 single HAG C45 C46 single HAG C45 H451 single HAG C45 H452 single HAG C46 C47 single HAG C46 H461 single HAG C46 H462 single HAG C47 C48 single HAG C47 H471 single HAG C47 H472 single HAG C48 C49 single HAG C48 H481 single HAG C48 H482 single HAG C49 H491 single HAG C49 H492 single HAG C49 H493 single # data_comp_HAI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAI C1 C . 0.000 HAI C2 C . 0.000 HAI C3 C . 0.000 HAI C4 C . 0.000 HAI C5 C . 0.000 HAI C6 C . 0.000 HAI N N . 1.000 HAI H1 H . 0.000 HAI H21 H . 0.000 HAI H22 H . 0.000 HAI H31 H . 0.000 HAI H32 H . 0.000 HAI H41 H . 0.000 HAI H42 H . 0.000 HAI H51 H . 0.000 HAI H52 H . 0.000 HAI H61 H . 0.000 HAI H62 H . 0.000 HAI HN1 H . 0.000 HAI HN2 H . 0.000 HAI HN3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAI C1 C2 single HAI C1 C6 single HAI C1 N single HAI C1 H1 single HAI C2 C3 single HAI C2 H21 single HAI C2 H22 single HAI C3 C4 single HAI C3 H31 single HAI C3 H32 single HAI C4 C5 single HAI C4 H41 single HAI C4 H42 single HAI C5 C6 single HAI C5 H51 single HAI C5 H52 single HAI C6 H61 single HAI C6 H62 single HAI N HN1 single HAI N HN2 single HAI N HN3 single # data_comp_HAM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAM P P . 0.000 HAM O1P O . 0.000 HAM O2P O . -1.000 HAM O3P O . 0.000 HAM O5* O . 0.000 HAM C5* C . 0.000 HAM C4* C . 0.000 HAM O4* O . 0.000 HAM C3* C . 0.000 HAM O3* O . 0.000 HAM C2* C . 0.000 HAM O2* O . 0.000 HAM C1* C . 0.000 HAM N9 N . 0.000 HAM C8 C . 0.000 HAM N7 N . 0.000 HAM C5 C . 0.000 HAM C6 C . 0.000 HAM N6 N . 0.000 HAM N1 N . 0.000 HAM C2 C . 0.000 HAM N3 N . 0.000 HAM C4 C . 0.000 HAM C C . 0.000 HAM O O . 0.000 HAM CA C . 0.000 HAM N N . 1.000 HAM CB C . 0.000 HAM CG C . 0.000 HAM CD2 C . 0.000 HAM ND1 N . 0.000 HAM CE1 C . 0.000 HAM NE2 N . 0.000 HAM H5*1 H . 0.000 HAM H5*2 H . 0.000 HAM H4* H . 0.000 HAM H3* H . 0.000 HAM HO3* H . 0.000 HAM H2* H . 0.000 HAM HO2* H . 0.000 HAM H1* H . 0.000 HAM H8 H . 0.000 HAM H2 H . 0.000 HAM HN61 H . 0.000 HAM HN62 H . 0.000 HAM HA H . 0.000 HAM HN1 H . 0.000 HAM HN2 H . 0.000 HAM HN3 H . 0.000 HAM HB1 H . 0.000 HAM HB2 H . 0.000 HAM HD2 H . 0.000 HAM HE1 H . 0.000 HAM HE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAM P O1P double HAM P O2P single HAM P O3P single HAM P O5* single HAM O3P C single HAM O5* C5* single HAM C5* C4* single HAM C5* H5*1 single HAM C5* H5*2 single HAM C4* O4* single HAM C4* C3* single HAM C4* H4* single HAM O4* C1* single HAM C3* O3* single HAM C3* C2* single HAM C3* H3* single HAM O3* HO3* single HAM C2* O2* single HAM C2* C1* single HAM C2* H2* single HAM O2* HO2* single HAM C1* N9 single HAM C1* H1* single HAM N9 C8 single HAM N9 C4 single HAM C8 N7 double HAM C8 H8 single HAM N7 C5 single HAM C5 C6 single HAM C5 C4 double HAM C6 N6 single HAM C6 N1 double HAM N6 HN61 single HAM N6 HN62 single HAM N1 C2 single HAM C2 N3 double HAM C2 H2 single HAM N3 C4 single HAM C CA single HAM C O double HAM CA N single HAM CA CB single HAM CA HA single HAM N HN1 single HAM N HN2 single HAM N HN3 single HAM CB CG single HAM CB HB1 single HAM CB HB2 single HAM CG CD2 double HAM CG ND1 single HAM CD2 NE2 single HAM CD2 HD2 single HAM ND1 CE1 double HAM CE1 NE2 single HAM CE1 HE1 single HAM NE2 HE2 single # data_comp_HAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAP C1 C . 0.000 HAP C2 C . 0.000 HAP C3 C . 0.000 HAP C4 C . 0.000 HAP C5 C . 0.000 HAP C6 C . 0.000 HAP C7 C . 0.000 HAP C8 C . 0.000 HAP C9 C . 0.000 HAP C10 C . 0.000 HAP C11 C . 0.000 HAP C12 C . 0.000 HAP C13 C . 0.000 HAP C14 C . 0.000 HAP C15 C . 0.000 HAP C16 C . 0.000 HAP C17 C . 0.000 HAP C18 C . 0.000 HAP N1 N . 0.000 HAP N2 N . 0.000 HAP N3 N . 0.000 HAP O1 O . 0.000 HAP O2 O . 0.000 HAP O3 O . 0.000 HAP O4 O . 0.000 HAP H21 H . 0.000 HAP H22 H . 0.000 HAP H3 H . 0.000 HAP H41 H . 0.000 HAP H42 H . 0.000 HAP H5 H . 0.000 HAP H61 H . 0.000 HAP H62 H . 0.000 HAP H63 H . 0.000 HAP H71 H . 0.000 HAP H72 H . 0.000 HAP H73 H . 0.000 HAP H9 H . 0.000 HAP H111 H . 0.000 HAP H112 H . 0.000 HAP H113 H . 0.000 HAP H121 H . 0.000 HAP H122 H . 0.000 HAP H14 H . 0.000 HAP H15 H . 0.000 HAP H16 H . 0.000 HAP H17 H . 0.000 HAP H18 H . 0.000 HAP HN1 H . 0.000 HAP HN2 H . 0.000 HAP HN3 H . 0.000 HAP HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAP C1 C2 single HAP C1 N1 single HAP C1 O2 double HAP C2 C3 single HAP C2 H21 single HAP C2 H22 single HAP C3 C4 single HAP C3 C8 single HAP C3 H3 single HAP C4 C5 single HAP C4 H41 single HAP C4 H42 single HAP C5 C6 single HAP C5 C7 single HAP C5 H5 single HAP C6 H61 single HAP C6 H62 single HAP C6 H63 single HAP C7 H71 single HAP C7 H72 single HAP C7 H73 single HAP C8 N2 single HAP C8 O3 double HAP C9 C10 single HAP C9 C12 single HAP C9 N2 single HAP C9 H9 single HAP C10 N3 single HAP C10 O4 double HAP C11 N3 single HAP C11 H111 single HAP C11 H112 single HAP C11 H113 single HAP C12 C13 single HAP C12 H121 single HAP C12 H122 single HAP C13 C14 double HAP C13 C18 single HAP C14 C15 single HAP C14 H14 single HAP C15 C16 double HAP C15 H15 single HAP C16 C17 single HAP C16 H16 single HAP C17 C18 double HAP C17 H17 single HAP C18 H18 single HAP N1 O1 single HAP N1 HN1 single HAP N2 HN2 single HAP N3 HN3 single HAP O1 HO1 single # data_comp_HAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAR N N . 0.000 HAR CA C . 0.000 HAR C C . 0.000 HAR O O . 0.000 HAR CB C . 0.000 HAR CG C . 0.000 HAR CD C . 0.000 HAR NE N . 0.000 HAR CZ C . 0.000 HAR NH1 N . 0.000 HAR NH2 N . 0.000 HAR OH1 O . 0.000 HAR OXT O . 0.000 HAR H H . 0.000 HAR HN2 H . 0.000 HAR HA H . 0.000 HAR HB1 H . 0.000 HAR HB2 H . 0.000 HAR HG1 H . 0.000 HAR HG2 H . 0.000 HAR HD1 H . 0.000 HAR HD2 H . 0.000 HAR HE H . 0.000 HAR HH1 H . 0.000 HAR HH2 H . 0.000 HAR HO1 H . 0.000 HAR HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAR N CA single HAR N H single HAR N HN2 single HAR CA C single HAR CA CB single HAR CA HA single HAR C O double HAR C OXT single HAR CB CG single HAR CB HB1 single HAR CB HB2 single HAR CG CD single HAR CG HG1 single HAR CG HG2 single HAR CD NE single HAR CD HD1 single HAR CD HD2 single HAR NE CZ single HAR NE HE single HAR CZ NH1 single HAR CZ NH2 double HAR NH1 OH1 single HAR NH1 HH1 single HAR NH2 HH2 single HAR OH1 HO1 single HAR OXT HXT single # data_comp_HAV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAV NA N . 0.000 HAV CA C . 0.000 HAV CB C . 0.000 HAV CG1 C . 0.000 HAV CG2 C . 0.000 HAV C C . 0.000 HAV O O . 0.000 HAV O1 O . 0.000 HAV N N . 0.000 HAV HG11 H . 0.000 HAV HG12 H . 0.000 HAV HG13 H . 0.000 HAV HG21 H . 0.000 HAV HG22 H . 0.000 HAV HG23 H . 0.000 HAV HNA1 H . 0.000 HAV HNA2 H . 0.000 HAV HA H . 0.000 HAV HB H . 0.000 HAV HO1 H . 0.000 HAV HN H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAV NA CA single HAV NA HNA1 single HAV NA HNA2 single HAV CA CB single HAV CA C single HAV CA HA single HAV CB CG1 single HAV CB CG2 single HAV CB HB single HAV CG1 HG11 single HAV CG1 HG12 single HAV CG1 HG13 single HAV CG2 HG21 single HAV CG2 HG22 single HAV CG2 HG23 single HAV C O double HAV C N single HAV O1 N single HAV O1 HO1 single HAV N HN single # data_comp_HAX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAX AN1 N . 0.000 HAX AC2 C . 0.000 HAX AN3 N . 0.000 HAX AC4 C . 0.000 HAX AC5 C . 0.000 HAX AC6 C . 0.000 HAX AN6 N . 0.000 HAX AN7 N . 0.000 HAX AC8 C . 0.000 HAX AN9 N . 0.000 HAX AC1* C . 0.000 HAX AC2* C . 0.000 HAX AO2* O . 0.000 HAX AC3* C . 0.000 HAX AO3* O . 0.000 HAX AP3* P . 0.000 HAX AO7 O . 0.000 HAX AO8 O . 0.000 HAX AO9 O . 0.000 HAX AC4* C . 0.000 HAX AO4* O . 0.000 HAX AC5* C . 0.000 HAX AO5* O . 0.000 HAX AP1 P . 0.000 HAX AO1 O . 0.000 HAX AO2 O . 0.000 HAX AO3 O . 0.000 HAX AP2 P . 0.000 HAX AO4 O . 0.000 HAX AO5 O . 0.000 HAX AO6 O . 0.000 HAX PC11 C . 0.000 HAX PC12 C . 0.000 HAX PC13 C . 0.000 HAX PC14 C . 0.000 HAX PC10 C . 0.000 HAX PO10 O . 0.000 HAX PC9 C . 0.000 HAX PO9 O . 0.000 HAX PN8 N . 0.000 HAX PC7 C . 0.000 HAX PC6 C . 0.000 HAX PC5 C . 0.000 HAX PO5 O . 0.000 HAX PN4 N . 0.000 HAX PC3 C . 0.000 HAX PC2 C . 0.000 HAX C1 C . 0.000 HAX C2 C . 0.000 HAX O2 O . 0.000 HAX N2 N . 0.000 HAX OH O . 0.000 HAX AH2 H . 0.000 HAX AH61 H . 0.000 HAX AH62 H . 0.000 HAX AH8 H . 0.000 HAX AH1* H . 0.000 HAX AH2* H . 0.000 HAX AHO2 H . 0.000 HAX AH3* H . 0.000 HAX HOA8 H . 0.000 HAX HOA9 H . 0.000 HAX AH4* H . 0.000 HAX AH51 H . 0.000 HAX AH52 H . 0.000 HAX HOA2 H . 0.000 HAX HOA5 H . 0.000 HAX H121 H . 0.000 HAX H122 H . 0.000 HAX H131 H . 0.000 HAX H132 H . 0.000 HAX H133 H . 0.000 HAX H141 H . 0.000 HAX H142 H . 0.000 HAX H143 H . 0.000 HAX H10 H . 0.000 HAX HO1 H . 0.000 HAX HN8 H . 0.000 HAX H71 H . 0.000 HAX H72 H . 0.000 HAX H61 H . 0.000 HAX H62 H . 0.000 HAX HN4 H . 0.000 HAX H31 H . 0.000 HAX H32 H . 0.000 HAX H21 H . 0.000 HAX H22 H . 0.000 HAX H11 H . 0.000 HAX H12 H . 0.000 HAX HN2 H . 0.000 HAX HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAX AN1 AC2 single HAX AN1 AC6 double HAX AC2 AN3 double HAX AC2 AH2 single HAX AN3 AC4 single HAX AC4 AC5 double HAX AC4 AN9 single HAX AC5 AC6 single HAX AC5 AN7 single HAX AC6 AN6 single HAX AN6 AH61 single HAX AN6 AH62 single HAX AN7 AC8 double HAX AC8 AN9 single HAX AC8 AH8 single HAX AN9 AC1* single HAX AC1* AC2* single HAX AC1* AO4* single HAX AC1* AH1* single HAX AC2* AC3* single HAX AC2* AO2* single HAX AC2* AH2* single HAX AO2* AHO2 single HAX AC3* AC4* single HAX AC3* AO3* single HAX AC3* AH3* single HAX AO3* AP3* single HAX AP3* AO7 double HAX AP3* AO8 single HAX AP3* AO9 single HAX AO8 HOA8 single HAX AO9 HOA9 single HAX AC4* AC5* single HAX AC4* AO4* single HAX AC4* AH4* single HAX AC5* AO5* single HAX AC5* AH51 single HAX AC5* AH52 single HAX AO5* AP1 single HAX AP1 AO1 double HAX AP1 AO2 single HAX AP1 AO3 single HAX AO2 HOA2 single HAX AO3 AP2 single HAX AP2 AO4 double HAX AP2 AO5 single HAX AP2 AO6 single HAX AO5 HOA5 single HAX AO6 PC12 single HAX PC11 PC10 single HAX PC11 PC12 single HAX PC11 PC13 single HAX PC11 PC14 single HAX PC12 H121 single HAX PC12 H122 single HAX PC13 H131 single HAX PC13 H132 single HAX PC13 H133 single HAX PC14 H141 single HAX PC14 H142 single HAX PC14 H143 single HAX PC10 PC9 single HAX PC10 PO10 single HAX PC10 H10 single HAX PO10 HO1 single HAX PC9 PO9 double HAX PC9 PN8 single HAX PN8 PC7 single HAX PN8 HN8 single HAX PC7 PC6 single HAX PC7 H71 single HAX PC7 H72 single HAX PC6 PC5 single HAX PC6 H61 single HAX PC6 H62 single HAX PC5 PN4 single HAX PC5 PO5 double HAX PN4 PC3 single HAX PN4 HN4 single HAX PC3 PC2 single HAX PC3 H31 single HAX PC3 H32 single HAX PC2 C1 single HAX PC2 H21 single HAX PC2 H22 single HAX C1 C2 single HAX C1 H11 single HAX C1 H12 single HAX C2 O2 double HAX C2 N2 single HAX N2 HN2 single HAX N2 OH single HAX OH HO single # data_comp_HAZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HAZ O6 O . 0.000 HAZ C25 C . 0.000 HAZ O5 O . 0.000 HAZ C22 C . 0.000 HAZ C23 C . 0.000 HAZ C24 C . 0.000 HAZ C21 C . 0.000 HAZ O4 O . 0.000 HAZ N3 N . 0.000 HAZ C15 C . 0.000 HAZ C16 C . 0.000 HAZ C17 C . 0.000 HAZ C18 C . 0.000 HAZ C19 C . 0.000 HAZ C20 C . 0.000 HAZ N2 N . 0.000 HAZ C14 C . 0.000 HAZ O3 O . 0.000 HAZ C1 C . 0.000 HAZ C10 C . 0.000 HAZ C11 C . 0.000 HAZ C12 C . 0.000 HAZ C2 C . 0.000 HAZ C3 C . 0.000 HAZ O2 O . -1.000 HAZ C13 C . 0.000 HAZ N1 N . 1.000 HAZ C5 C . 0.000 HAZ C6 C . 0.000 HAZ C7 C . 0.000 HAZ C8 C . 0.000 HAZ C9 C . 0.000 HAZ O1 O . 0.000 HAZ HO5 H . 0.000 HAZ H241 H . 0.000 HAZ H242 H . 0.000 HAZ H231 H . 0.000 HAZ H232 H . 0.000 HAZ H221 H . 0.000 HAZ H222 H . 0.000 HAZ HN3 H . 0.000 HAZ H17 H . 0.000 HAZ H16 H . 0.000 HAZ H19 H . 0.000 HAZ H20 H . 0.000 HAZ HN2 H . 0.000 HAZ H131 H . 0.000 HAZ H132 H . 0.000 HAZ H21 H . 0.000 HAZ H22 H . 0.000 HAZ H31 H . 0.000 HAZ H32 H . 0.000 HAZ H5 H . 0.000 HAZ H61 H . 0.000 HAZ H62 H . 0.000 HAZ H71 H . 0.000 HAZ H72 H . 0.000 HAZ H111 H . 0.000 HAZ H112 H . 0.000 HAZ H113 H . 0.000 HAZ H9 H . 0.000 HAZ H121 H . 0.000 HAZ H122 H . 0.000 HAZ H123 H . 0.000 HAZ H11 H . 0.000 HAZ H12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HAZ O6 C25 double HAZ C25 O5 single HAZ C25 C24 single HAZ O5 HO5 single HAZ C22 C23 single HAZ C22 C21 single HAZ C22 H221 single HAZ C22 H222 single HAZ C23 C24 single HAZ C23 H231 single HAZ C23 H232 single HAZ C24 H241 single HAZ C24 H242 single HAZ C21 O4 double HAZ C21 N3 single HAZ N3 C18 single HAZ N3 HN3 single HAZ C15 C16 double HAZ C15 C20 single HAZ C15 N2 single HAZ C16 C17 single HAZ C16 H16 single HAZ C17 C18 double HAZ C17 H17 single HAZ C18 C19 single HAZ C19 C20 double HAZ C19 H19 single HAZ C20 H20 single HAZ N2 C14 single HAZ N2 HN2 single HAZ C14 O3 double HAZ C14 C13 single HAZ C1 C10 single HAZ C1 C2 single HAZ C1 H11 single HAZ C1 H12 single HAZ C10 C12 single HAZ C10 C5 single HAZ C10 C9 single HAZ C11 C8 single HAZ C11 H111 single HAZ C11 H112 single HAZ C11 H113 single HAZ C12 H121 single HAZ C12 H122 single HAZ C12 H123 single HAZ C2 C3 single HAZ C2 H21 single HAZ C2 H22 single HAZ C3 N1 single HAZ C3 H31 single HAZ C3 H32 single HAZ O2 N1 single HAZ C13 N1 single HAZ C13 H131 single HAZ C13 H132 single HAZ N1 C5 single HAZ C5 C6 single HAZ C5 H5 single HAZ C6 C7 single HAZ C6 H61 single HAZ C6 H62 single HAZ C7 C8 single HAZ C7 H71 single HAZ C7 H72 single HAZ C8 C9 single HAZ C8 O1 single HAZ C9 O1 single HAZ C9 H9 single # data_comp_HBA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HBA 'C1'' C . 0.000 HBA 'O1'' O . 0.000 HBA C1 C . 0.000 HBA C2 C . 0.000 HBA C3 C . 0.000 HBA C4 C . 0.000 HBA C5 C . 0.000 HBA C6 C . 0.000 HBA O4 O . 0.000 HBA H2 H . 0.000 HBA H3 H . 0.000 HBA H5 H . 0.000 HBA H6 H . 0.000 HBA HO4 H . 0.000 HBA 'H1'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HBA 'C1'' C1 single HBA 'C1'' 'O1'' double HBA 'C1'' 'H1'' single HBA C1 C6 double HBA C1 C2 single HBA C2 C3 double HBA C2 H2 single HBA C3 C4 single HBA C3 H3 single HBA C4 C5 double HBA C4 O4 single HBA C5 C6 single HBA C5 H5 single HBA C6 H6 single HBA O4 HO4 single # data_comp_HBD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HBD C1 C . 0.000 HBD C2 C . 0.000 HBD C3 C . 0.000 HBD C4 C . 0.000 HBD C5 C . 0.000 HBD C6 C . 0.000 HBD 'C1'' C . 0.000 HBD 'O1'' O . 0.000 HBD 'N1'' N . 0.000 HBD O4 O . 0.000 HBD H2 H . 0.000 HBD H3 H . 0.000 HBD H5 H . 0.000 HBD H6 H . 0.000 HBD 'HN'1' H . 0.000 HBD 'HN'2' H . 0.000 HBD HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HBD C1 C2 double HBD C1 C6 single HBD C1 'C1'' single HBD C2 C3 single HBD C2 H2 single HBD C3 C4 double HBD C3 H3 single HBD C4 C5 single HBD C4 O4 single HBD C5 C6 double HBD C5 H5 single HBD C6 H6 single HBD 'C1'' 'O1'' double HBD 'C1'' 'N1'' single HBD 'N1'' 'HN'1' single HBD 'N1'' 'HN'2' single HBD O4 HO4 single # data_comp_HBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HBI N1 N . 0.000 HBI N2 N . 0.000 HBI C2 C . 0.000 HBI N3 N . 0.000 HBI C4 C . 0.000 HBI O4 O . 0.000 HBI C4A C . 0.000 HBI C8A C . 0.000 HBI N8 N . 0.000 HBI C7 C . 0.000 HBI C6 C . 0.000 HBI N5 N . 0.000 HBI C9 C . 0.000 HBI O9 O . 0.000 HBI C10 C . 0.000 HBI O10 O . 0.000 HBI C11 C . 0.000 HBI HN21 H . 0.000 HBI HN22 H . 0.000 HBI H3 H . 0.000 HBI H71 H . 0.000 HBI H72 H . 0.000 HBI H8 H . 0.000 HBI H9 H . 0.000 HBI HO9 H . 0.000 HBI H10 H . 0.000 HBI HO1 H . 0.000 HBI H111 H . 0.000 HBI H112 H . 0.000 HBI H113 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HBI N1 C2 double HBI N1 C8A single HBI N2 C2 single HBI N2 HN21 single HBI N2 HN22 single HBI C2 N3 single HBI N3 C4 single HBI N3 H3 single HBI C4 O4 double HBI C4 C4A single HBI C4A C8A double HBI C4A N5 single HBI C8A N8 single HBI N8 C7 single HBI N8 H8 single HBI C7 C6 single HBI C7 H71 single HBI C7 H72 single HBI C6 C9 single HBI C6 N5 double HBI C9 C10 single HBI C9 O9 single HBI C9 H9 single HBI O9 HO9 single HBI C10 C11 single HBI C10 O10 single HBI C10 H10 single HBI O10 HO1 single HBI C11 H111 single HBI C11 H112 single HBI C11 H113 single # data_comp_HBY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HBY C1 C . 0.000 HBY C2 C . 0.000 HBY C3 C . 0.000 HBY C4 C . 0.000 HBY C5 C . 0.000 HBY C6 C . 0.000 HBY C7 C . 0.000 HBY C8 C . 0.000 HBY C9 C . 0.000 HBY C10 C . 0.000 HBY C12 C . 0.000 HBY C11 C . 0.000 HBY C13 C . 0.000 HBY C14 C . 0.000 HBY C15 C . 0.000 HBY N1 N . 0.000 HBY N2 N . 0.000 HBY O1 O . 0.000 HBY O2 O . 0.000 HBY O3 O . 0.000 HBY S1 S . 0.000 HBY S2 S . 0.000 HBY H1 H . 0.000 HBY H5 H . 0.000 HBY H10 H . 0.000 HBY H121 H . 0.000 HBY H122 H . 0.000 HBY H123 H . 0.000 HBY H111 H . 0.000 HBY H112 H . 0.000 HBY H113 H . 0.000 HBY H131 H . 0.000 HBY H132 H . 0.000 HBY H141 H . 0.000 HBY H142 H . 0.000 HBY H143 H . 0.000 HBY H151 H . 0.000 HBY H152 H . 0.000 HBY H153 H . 0.000 HBY HN2 H . 0.000 HBY H7 H . 0.000 HBY H8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HBY C1 C2 single HBY C1 C13 single HBY C1 N1 single HBY C1 H1 single HBY C2 N2 single HBY C2 S1 double HBY C3 C4 double HBY C3 C8 single HBY C3 N2 single HBY C4 C5 single HBY C4 N1 single HBY C5 C6 double HBY C5 H5 single HBY C6 C7 single HBY C6 O3 single HBY C7 C8 double HBY C7 H7 single HBY C8 H8 single HBY C9 N1 single HBY C9 O1 double HBY C9 O2 single HBY C10 C12 single HBY C10 C11 single HBY C10 O2 single HBY C10 H10 single HBY C12 H121 single HBY C12 H122 single HBY C12 H123 single HBY C11 H111 single HBY C11 H112 single HBY C11 H113 single HBY C13 S2 single HBY C13 H131 single HBY C13 H132 single HBY C14 S2 single HBY C14 H141 single HBY C14 H142 single HBY C14 H143 single HBY C15 O3 single HBY C15 H151 single HBY C15 H152 single HBY C15 H153 single HBY N2 HN2 single # data_comp_HC0 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HC0 FE1 FE . 0.000 HC0 FE2 FE . 0.000 HC0 S1 S . 0.000 HC0 S2 S . 0.000 HC0 O1 O . 0.000 HC0 O8 O . 0.000 HC0 O3 O . 0.000 HC0 O4 O . 0.000 HC0 O5 O . 0.000 HC0 O6 O . 0.000 HC0 O7 O . 0.000 HC0 C3 C . 0.000 HC0 C4 C . 0.000 HC0 C5 C . 0.000 HC0 C6 C . 0.000 HC0 C7 C . 0.000 HC0 C8 C . 0.000 HC0 HO11 H . 0.000 HC0 HO12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HC0 FE1 C3 single HC0 FE1 C4 single HC0 FE1 C5 single HC0 FE1 S1 single HC0 FE1 S2 single HC0 FE1 O1 single HC0 FE1 FE2 single HC0 FE2 C6 single HC0 FE2 C7 single HC0 FE2 C5 single HC0 FE2 S1 single HC0 FE2 S2 single HC0 FE2 C8 single HC0 O1 HO11 single HC0 O1 HO12 single HC0 O8 C8 double HC0 O3 C3 double HC0 O4 C4 double HC0 O5 C5 double HC0 O6 C6 double HC0 O7 C7 double # data_comp_HC1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HC1 FE1 FE . 0.000 HC1 FE2 FE . 0.000 HC1 S1 S . 0.000 HC1 S2 S . 0.000 HC1 O1 O . 0.000 HC1 O2 O . 0.000 HC1 O3 O . 0.000 HC1 O4 O . 0.000 HC1 O5 O . 0.000 HC1 O6 O . 0.000 HC1 O7 O . 0.000 HC1 C3 C . 0.000 HC1 C4 C . 0.000 HC1 C5 C . 0.000 HC1 C6 C . 0.000 HC1 C7 C . 0.000 HC1 HO11 H . 0.000 HC1 HO12 H . 0.000 HC1 HO21 H . 0.000 HC1 HO22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HC1 FE1 C3 single HC1 FE1 C4 single HC1 FE1 C5 single HC1 FE1 S1 single HC1 FE1 S2 single HC1 FE1 O1 single HC1 FE1 FE2 single HC1 FE2 C5 single HC1 FE2 C6 single HC1 FE2 C7 single HC1 FE2 S1 single HC1 FE2 S2 single HC1 FE2 O2 single HC1 O1 HO11 single HC1 O1 HO12 single HC1 O2 HO21 single HC1 O2 HO22 single HC1 O3 C3 double HC1 O4 C4 double HC1 O5 C5 double HC1 O6 C6 double HC1 O7 C7 double # data_comp_HC4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HC4 C1 C . 0.000 HC4 O1 O . 0.000 HC4 O2 O . 0.000 HC4 C2 C . 0.000 HC4 C3 C . 0.000 HC4 'C1'' C . 0.000 HC4 'C2'' C . 0.000 HC4 'C3'' C . 0.000 HC4 'C4'' C . 0.000 HC4 'C5'' C . 0.000 HC4 'C6'' C . 0.000 HC4 'O4'' O . 0.000 HC4 HO2 H . 0.000 HC4 H2 H . 0.000 HC4 H3 H . 0.000 HC4 'H2'' H . 0.000 HC4 'H3'' H . 0.000 HC4 'H5'' H . 0.000 HC4 'H6'' H . 0.000 HC4 'HO4'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HC4 C1 C2 single HC4 C1 O1 double HC4 C1 O2 single HC4 O2 HO2 single HC4 C2 C3 double HC4 C2 H2 single HC4 C3 'C1'' single HC4 C3 H3 single HC4 'C1'' 'C2'' double HC4 'C1'' 'C6'' single HC4 'C2'' 'C3'' single HC4 'C2'' 'H2'' single HC4 'C3'' 'C4'' double HC4 'C3'' 'H3'' single HC4 'C4'' 'C5'' single HC4 'C4'' 'O4'' single HC4 'C5'' 'C6'' double HC4 'C5'' 'H5'' single HC4 'C6'' 'H6'' single HC4 'O4'' 'HO4'' single # data_comp_HCI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HCI C1 C . 0.000 HCI O1 O . 0.000 HCI O2 O . 0.000 HCI C2 C . 0.000 HCI C3 C . 0.000 HCI 'C1'' C . 0.000 HCI 'C2'' C . 0.000 HCI 'C3'' C . 0.000 HCI 'C4'' C . 0.000 HCI 'C5'' C . 0.000 HCI 'C6'' C . 0.000 HCI HO2 H . 0.000 HCI H21 H . 0.000 HCI H22 H . 0.000 HCI H31 H . 0.000 HCI H32 H . 0.000 HCI 'H2'' H . 0.000 HCI 'H3'' H . 0.000 HCI 'H4'' H . 0.000 HCI 'H5'' H . 0.000 HCI 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HCI C1 C2 single HCI C1 O1 double HCI C1 O2 single HCI O2 HO2 single HCI C2 C3 single HCI C2 H21 single HCI C2 H22 single HCI C3 'C1'' single HCI C3 H31 single HCI C3 H32 single HCI 'C1'' 'C2'' double HCI 'C1'' 'C6'' single HCI 'C2'' 'C3'' single HCI 'C2'' 'H2'' single HCI 'C3'' 'C4'' double HCI 'C3'' 'H3'' single HCI 'C4'' 'C5'' single HCI 'C4'' 'H4'' single HCI 'C5'' 'C6'' double HCI 'C5'' 'H5'' single HCI 'C6'' 'H6'' single # data_comp_HDA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HDA NA N . 0.000 HDA C C . 0.000 HDA O O . 0.000 HDA OB O . 0.000 HDA CB C . 0.000 HDA CG C . 0.000 HDA OD1 O . 0.000 HDA OD2 O . 0.000 HDA HC H . 0.000 HDA HOB H . 0.000 HDA HB1 H . 0.000 HDA HB2 H . 0.000 HDA HOD H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HDA NA C single HDA NA CB single HDA NA OB single HDA C O double HDA C HC single HDA OB HOB single HDA CB CG single HDA CB HB1 single HDA CB HB2 single HDA CG OD1 double HDA CG OD2 single HDA OD2 HOD single # data_comp_HDF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HDF N1 N . 0.000 HDF C2 C . 0.000 HDF O2 O . 0.000 HDF N3 N . 0.000 HDF C4 C . 0.000 HDF O4 O . 0.000 HDF C4A C . 0.000 HDF C5 C . 0.000 HDF C5A C . 0.000 HDF C6 C . 0.000 HDF C7 C . 0.000 HDF C8 C . 0.000 HDF O8 O . 0.000 HDF C9 C . 0.000 HDF C9A C . 0.000 HDF N10 N . 0.000 HDF C10 C . 0.000 HDF C1* C . 0.000 HDF C2* C . 0.000 HDF O2* O . 0.000 HDF C3* C . 0.000 HDF O3* O . 0.000 HDF C4* C . 0.000 HDF O4* O . 0.000 HDF C5* C . 0.000 HDF O5* O . 0.000 HDF HN3 H . 0.000 HDF H5 H . 0.000 HDF H6 H . 0.000 HDF H7 H . 0.000 HDF HO8 H . 0.000 HDF H9 H . 0.000 HDF H1*1 H . 0.000 HDF H1*2 H . 0.000 HDF H2* H . 0.000 HDF HO2* H . 0.000 HDF H3* H . 0.000 HDF HO3* H . 0.000 HDF H4* H . 0.000 HDF HO4* H . 0.000 HDF H5*1 H . 0.000 HDF H5*2 H . 0.000 HDF HO5* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HDF N1 C2 single HDF N1 C10 double HDF C2 O2 double HDF C2 N3 single HDF N3 C4 single HDF N3 HN3 single HDF C4 O4 double HDF C4 C4A single HDF C4A C5 double HDF C4A C10 single HDF C5 C5A single HDF C5 H5 single HDF C5A C6 double HDF C5A C9A single HDF C6 C7 single HDF C6 H6 single HDF C7 C8 double HDF C7 H7 single HDF C8 C9 single HDF C8 O8 single HDF O8 HO8 single HDF C9 C9A double HDF C9 H9 single HDF C9A N10 single HDF N10 C10 single HDF N10 C1* single HDF C1* C2* single HDF C1* H1*1 single HDF C1* H1*2 single HDF C2* O2* single HDF C2* C3* single HDF C2* H2* single HDF O2* HO2* single HDF C3* O3* single HDF C3* C4* single HDF C3* H3* single HDF O3* HO3* single HDF C4* O4* single HDF C4* C5* single HDF C4* H4* single HDF O4* HO4* single HDF C5* O5* single HDF C5* H5*1 single HDF C5* H5*2 single HDF O5* HO5* single # data_comp_HDS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HDS C1 C . 0.000 HDS C2 C . 0.000 HDS C3 C . 0.000 HDS C4 C . 0.000 HDS C5 C . 0.000 HDS C6 C . 0.000 HDS C7 C . 0.000 HDS C8 C . 0.000 HDS C9 C . 0.000 HDS C10 C . 0.000 HDS C11 C . 0.000 HDS C12 C . 0.000 HDS C13 C . 0.000 HDS C14 C . 0.000 HDS C15 C . 0.000 HDS C16 C . 0.000 HDS S1 S . 0.000 HDS O1S O . 0.000 HDS O2S O . 0.000 HDS O3S O . 0.000 HDS H11 H . 0.000 HDS H12 H . 0.000 HDS H21 H . 0.000 HDS H22 H . 0.000 HDS H31 H . 0.000 HDS H32 H . 0.000 HDS H41 H . 0.000 HDS H42 H . 0.000 HDS H51 H . 0.000 HDS H52 H . 0.000 HDS H61 H . 0.000 HDS H62 H . 0.000 HDS H71 H . 0.000 HDS H72 H . 0.000 HDS H81 H . 0.000 HDS H82 H . 0.000 HDS H91 H . 0.000 HDS H92 H . 0.000 HDS H101 H . 0.000 HDS H102 H . 0.000 HDS H111 H . 0.000 HDS H112 H . 0.000 HDS H121 H . 0.000 HDS H122 H . 0.000 HDS H131 H . 0.000 HDS H132 H . 0.000 HDS H141 H . 0.000 HDS H142 H . 0.000 HDS H151 H . 0.000 HDS H152 H . 0.000 HDS H161 H . 0.000 HDS H162 H . 0.000 HDS H163 H . 0.000 HDS HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HDS C1 C2 single HDS C1 S1 single HDS C1 H11 single HDS C1 H12 single HDS C2 C3 single HDS C2 H21 single HDS C2 H22 single HDS C3 C4 single HDS C3 H31 single HDS C3 H32 single HDS C4 C5 single HDS C4 H41 single HDS C4 H42 single HDS C5 C6 single HDS C5 H51 single HDS C5 H52 single HDS C6 C7 single HDS C6 H61 single HDS C6 H62 single HDS C7 C8 single HDS C7 H71 single HDS C7 H72 single HDS C8 C9 single HDS C8 H81 single HDS C8 H82 single HDS C9 C10 single HDS C9 H91 single HDS C9 H92 single HDS C10 C11 single HDS C10 H101 single HDS C10 H102 single HDS C11 C12 single HDS C11 H111 single HDS C11 H112 single HDS C12 C13 single HDS C12 H121 single HDS C12 H122 single HDS C13 C14 single HDS C13 H131 single HDS C13 H132 single HDS C14 C15 single HDS C14 H141 single HDS C14 H142 single HDS C15 C16 single HDS C15 H151 single HDS C15 H152 single HDS C16 H161 single HDS C16 H162 single HDS C16 H163 single HDS S1 O1S double HDS S1 O2S double HDS S1 O3S single HDS O3S HOS3 single # data_comp_HDZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HDZ N6A N . 0.000 HDZ N6B N . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HDZ N6A N6B triple # data_comp_HE1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HE1 P1 P . 0.000 HE1 O1 O . 0.000 HE1 O2 O . 0.000 HE1 O3 O . 0.000 HE1 C1 C . 0.000 HE1 C2 C . 0.000 HE1 C3 C . 0.000 HE1 C4 C . 0.000 HE1 S1 S . 0.000 HE1 OH O . 0.000 HE1 C5 C . 0.000 HE1 C6 C . 0.000 HE1 C7 C . 0.000 HE1 C8 C . 0.000 HE1 C9 C . 0.000 HE1 C10 C . 0.000 HE1 HO1 H . 0.000 HE1 HO2 H . 0.000 HE1 H1 H . 0.000 HE1 H2 H . 0.000 HE1 H41 H . 0.000 HE1 H42 H . 0.000 HE1 H31 H . 0.000 HE1 H32 H . 0.000 HE1 H5 H . 0.000 HE1 H6 H . 0.000 HE1 H9 H . 0.000 HE1 H10 H . 0.000 HE1 HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HE1 P1 O1 single HE1 P1 O2 single HE1 P1 O3 double HE1 P1 C1 single HE1 O1 HO1 single HE1 O2 HO2 single HE1 C1 C2 double HE1 C1 H1 single HE1 C2 C4 single HE1 C2 H2 single HE1 C3 C4 single HE1 C3 S1 single HE1 C3 H31 single HE1 C3 H32 single HE1 C4 H41 single HE1 C4 H42 single HE1 S1 C8 single HE1 OH C7 single HE1 OH HO7 single HE1 C5 C6 double HE1 C5 C10 single HE1 C5 H5 single HE1 C6 C7 single HE1 C6 H6 single HE1 C7 C8 double HE1 C8 C9 single HE1 C9 C10 double HE1 C9 H9 single HE1 C10 H10 single # data_comp_HE6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HE6 FE FE . 0.000 HE6 N_A N . 0.000 HE6 N_B N . 0.000 HE6 N_C N . 0.000 HE6 N_D N . 0.000 HE6 C1A C . 0.000 HE6 CHA C . 0.000 HE6 C4D C . 0.000 HE6 C1B C . 0.000 HE6 CHB C . 0.000 HE6 C4A C . 0.000 HE6 C1C C . 0.000 HE6 CHC C . 0.000 HE6 C4B C . 0.000 HE6 C1D C . 0.000 HE6 CHD C . 0.000 HE6 C4C C . 0.000 HE6 C2A C . 0.000 HE6 CMA C . 0.000 HE6 C3A C . 0.000 HE6 CAA C . 0.000 HE6 O1A O . 0.000 HE6 O2A O . 0.000 HE6 C2B C . 0.000 HE6 CMB C . 0.000 HE6 C3B C . 0.000 HE6 CNB C . 0.000 HE6 C2C C . 0.000 HE6 CMC C . 0.000 HE6 C3C C . 0.000 HE6 CNC C . 0.000 HE6 C2D C . 0.000 HE6 CMD C . 0.000 HE6 C3D C . 0.000 HE6 CAD C . 0.000 HE6 O1D O . 0.000 HE6 O2D O . 0.000 HE6 HHA H . 0.000 HE6 HHB H . 0.000 HE6 HHC H . 0.000 HE6 HHD H . 0.000 HE6 HMA1 H . 0.000 HE6 HMA2 H . 0.000 HE6 HMA3 H . 0.000 HE6 H2A H . 0.000 HE6 HMB1 H . 0.000 HE6 HMB2 H . 0.000 HE6 HMB3 H . 0.000 HE6 HNB1 H . 0.000 HE6 HNB2 H . 0.000 HE6 HNB3 H . 0.000 HE6 HMC1 H . 0.000 HE6 HMC2 H . 0.000 HE6 HMC3 H . 0.000 HE6 HNC1 H . 0.000 HE6 HNC2 H . 0.000 HE6 HNC3 H . 0.000 HE6 HMD1 H . 0.000 HE6 HMD2 H . 0.000 HE6 HMD3 H . 0.000 HE6 H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HE6 FE N_A single HE6 FE N_B single HE6 FE N_C single HE6 FE N_D single HE6 N_A C1A single HE6 N_A C4A single HE6 N_B C1B single HE6 N_B C4B double HE6 N_C C1C single HE6 N_C C4C single HE6 N_D C4D single HE6 N_D C1D double HE6 C1A CHA double HE6 C1A C2A single HE6 CHA C4B single HE6 CHA HHA single HE6 C4D CHC double HE6 C4D C3D single HE6 C1B CHB double HE6 C1B C2B single HE6 CHB C4C single HE6 CHB HHB single HE6 C4A CHD double HE6 C4A C3A single HE6 C1C CHC single HE6 C1C C2C double HE6 CHC HHC single HE6 C4B C3B single HE6 C1D CHD single HE6 C1D C2D single HE6 CHD HHD single HE6 C4C C3C double HE6 C2A CMA single HE6 C2A C3A double HE6 CMA HMA1 single HE6 CMA HMA2 single HE6 CMA HMA3 single HE6 C3A CAA single HE6 CAA O1A double HE6 CAA O2A single HE6 O2A H2A single HE6 C2B CMB single HE6 C2B C3B double HE6 CMB HMB1 single HE6 CMB HMB2 single HE6 CMB HMB3 single HE6 C3B CNB single HE6 CNB HNB1 single HE6 CNB HNB2 single HE6 CNB HNB3 single HE6 C2C CMC single HE6 C2C C3C single HE6 CMC HMC1 single HE6 CMC HMC2 single HE6 CMC HMC3 single HE6 C3C CNC single HE6 CNC HNC1 single HE6 CNC HNC2 single HE6 CNC HNC3 single HE6 C2D C3D double HE6 C2D CAD single HE6 CMD C3D single HE6 CMD HMD1 single HE6 CMD HMD2 single HE6 CMD HMD3 single HE6 CAD O1D double HE6 CAD O2D single HE6 O2D H2D single # data_comp_HEA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HEA FE FE . 0.000 HEA CHA C . 0.000 HEA CHB C . 0.000 HEA CHC C . 0.000 HEA CHD C . 0.000 HEA N_A N . 0.000 HEA C1A C . 0.000 HEA C2A C . 0.000 HEA C3A C . 0.000 HEA C4A C . 0.000 HEA CMA C . 0.000 HEA OMA O . 0.000 HEA CAA C . 0.000 HEA CBA C . 0.000 HEA CGA C . 0.000 HEA O1A O . 0.000 HEA O2A O . 0.000 HEA N_B N . 0.000 HEA C1B C . 0.000 HEA C2B C . 0.000 HEA C3B C . 0.000 HEA C4B C . 0.000 HEA CMB C . 0.000 HEA N_C N . 0.000 HEA C1C C . 0.000 HEA C2C C . 0.000 HEA C3C C . 0.000 HEA C4C C . 0.000 HEA CMC C . 0.000 HEA CAC C . 0.000 HEA CBC C . 0.000 HEA N_D N . 0.000 HEA C1D C . 0.000 HEA C2D C . 0.000 HEA C3D C . 0.000 HEA C4D C . 0.000 HEA CMD C . 0.000 HEA CAD C . 0.000 HEA CBD C . 0.000 HEA CGD C . 0.000 HEA O1D O . 0.000 HEA O2D O . 0.000 HEA C11 C . 0.000 HEA O11 O . 0.000 HEA C12 C . 0.000 HEA C13 C . 0.000 HEA C14 C . 0.000 HEA C15 C . 0.000 HEA C16 C . 0.000 HEA C17 C . 0.000 HEA C18 C . 0.000 HEA C19 C . 0.000 HEA C20 C . 0.000 HEA C21 C . 0.000 HEA C22 C . 0.000 HEA C23 C . 0.000 HEA C24 C . 0.000 HEA C25 C . 0.000 HEA C26 C . 0.000 HEA C27 C . 0.000 HEA HHA H . 0.000 HEA HHB H . 0.000 HEA HHC H . 0.000 HEA HHD H . 0.000 HEA HMA1 H . 0.000 HEA HMA2 H . 0.000 HEA HOM H . 0.000 HEA HAA1 H . 0.000 HEA HAA2 H . 0.000 HEA HBA1 H . 0.000 HEA HBA2 H . 0.000 HEA H2A H . 0.000 HEA HMB1 H . 0.000 HEA HMB2 H . 0.000 HEA HMB3 H . 0.000 HEA HMC1 H . 0.000 HEA HMC2 H . 0.000 HEA HMC3 H . 0.000 HEA HAC H . 0.000 HEA HBC1 H . 0.000 HEA HBC2 H . 0.000 HEA HMD1 H . 0.000 HEA HMD2 H . 0.000 HEA HMD3 H . 0.000 HEA HAD1 H . 0.000 HEA HAD2 H . 0.000 HEA HBD1 H . 0.000 HEA HBD2 H . 0.000 HEA H2D H . 0.000 HEA H121 H . 0.000 HEA H122 H . 0.000 HEA H131 H . 0.000 HEA H132 H . 0.000 HEA H141 H . 0.000 HEA H142 H . 0.000 HEA H15 H . 0.000 HEA H161 H . 0.000 HEA H162 H . 0.000 HEA H171 H . 0.000 HEA H172 H . 0.000 HEA H181 H . 0.000 HEA H182 H . 0.000 HEA H19 H . 0.000 HEA H201 H . 0.000 HEA H202 H . 0.000 HEA H211 H . 0.000 HEA H212 H . 0.000 HEA H221 H . 0.000 HEA H222 H . 0.000 HEA H23 H . 0.000 HEA H241 H . 0.000 HEA H242 H . 0.000 HEA H243 H . 0.000 HEA H251 H . 0.000 HEA H252 H . 0.000 HEA H253 H . 0.000 HEA H261 H . 0.000 HEA H262 H . 0.000 HEA H263 H . 0.000 HEA H271 H . 0.000 HEA H272 H . 0.000 HEA H273 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HEA FE N_A single HEA FE N_B single HEA FE N_C single HEA FE N_D single HEA CHA C1A double HEA CHA C4D single HEA CHA HHA single HEA CHB C4A double HEA CHB C1B single HEA CHB HHB single HEA CHC C4B double HEA CHC C1C single HEA CHC HHC single HEA CHD C4C single HEA CHD C1D double HEA CHD HHD single HEA N_A C1A single HEA N_A C4A single HEA C1A C2A single HEA C2A C3A double HEA C2A CAA single HEA C3A C4A single HEA C3A CMA single HEA CMA HMA1 single HEA CMA HMA2 single HEA CMA OMA single HEA OMA HOM single HEA CAA CBA single HEA CAA HAA1 single HEA CAA HAA2 single HEA CBA CGA single HEA CBA HBA1 single HEA CBA HBA2 single HEA CGA O1A double HEA CGA O2A single HEA O2A H2A single HEA N_B C1B double HEA N_B C4B single HEA C1B C2B single HEA C2B C3B double HEA C2B CMB single HEA C3B C4B single HEA C3B C11 single HEA CMB HMB1 single HEA CMB HMB2 single HEA CMB HMB3 single HEA N_C C1C single HEA N_C C4C single HEA C1C C2C double HEA C2C C3C single HEA C2C CMC single HEA C3C C4C double HEA C3C CAC single HEA CMC HMC1 single HEA CMC HMC2 single HEA CMC HMC3 single HEA CAC CBC double HEA CAC HAC single HEA CBC HBC1 single HEA CBC HBC2 single HEA N_D C1D single HEA N_D C4D double HEA C1D C2D single HEA C2D C3D double HEA C2D CMD single HEA C3D C4D single HEA C3D CAD single HEA CMD HMD1 single HEA CMD HMD2 single HEA CMD HMD3 single HEA CAD CBD single HEA CAD HAD1 single HEA CAD HAD2 single HEA CBD CGD single HEA CBD HBD1 single HEA CBD HBD2 single HEA CGD O1D double HEA CGD O2D single HEA O2D H2D single HEA C11 O11 double HEA C11 C12 single HEA C12 C13 single HEA C12 H121 single HEA C12 H122 single HEA C13 C14 single HEA C13 H131 single HEA C13 H132 single HEA C14 C15 single HEA C14 H141 single HEA C14 H142 single HEA C15 C16 single HEA C15 C26 single HEA C15 H15 single HEA C16 C17 single HEA C16 H161 single HEA C16 H162 single HEA C17 C18 single HEA C17 H171 single HEA C17 H172 single HEA C18 C19 single HEA C18 H181 single HEA C18 H182 single HEA C19 C20 single HEA C19 C27 single HEA C19 H19 single HEA C20 C21 single HEA C20 H201 single HEA C20 H202 single HEA C21 C22 single HEA C21 H211 single HEA C21 H212 single HEA C22 C23 single HEA C22 H221 single HEA C22 H222 single HEA C23 C24 single HEA C23 C25 single HEA C23 H23 single HEA C24 H241 single HEA C24 H242 single HEA C24 H243 single HEA C25 H251 single HEA C25 H252 single HEA C25 H253 single HEA C26 H261 single HEA C26 H262 single HEA C26 H263 single HEA C27 H271 single HEA C27 H272 single HEA C27 H273 single # data_comp_HEE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HEE C1 C . 0.000 HEE C2 C . 0.000 HEE C3 C . 0.000 HEE C4 C . 0.000 HEE C5 C . 0.000 HEE C6 C . 0.000 HEE P P . 0.000 HEE O1P O . 0.000 HEE O2P O . 0.000 HEE O3P O . 0.000 HEE 'C1'' C . 0.000 HEE 'C2'' C . 0.000 HEE H11 H . 0.000 HEE H12 H . 0.000 HEE H21 H . 0.000 HEE H22 H . 0.000 HEE H31 H . 0.000 HEE H32 H . 0.000 HEE H41 H . 0.000 HEE H42 H . 0.000 HEE H51 H . 0.000 HEE H52 H . 0.000 HEE H61 H . 0.000 HEE H62 H . 0.000 HEE H63 H . 0.000 HEE HOP3 H . 0.000 HEE 'H1'1' H . 0.000 HEE 'H1'2' H . 0.000 HEE 'H2'1' H . 0.000 HEE 'H2'2' H . 0.000 HEE 'H2'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HEE C1 P single HEE C1 C2 single HEE C1 H11 single HEE C1 H12 single HEE C2 C3 single HEE C2 H21 single HEE C2 H22 single HEE C3 C4 single HEE C3 H31 single HEE C3 H32 single HEE C4 C5 single HEE C4 H41 single HEE C4 H42 single HEE C5 C6 single HEE C5 H51 single HEE C5 H52 single HEE C6 H61 single HEE C6 H62 single HEE C6 H63 single HEE P O1P double HEE P O2P single HEE P O3P single HEE O2P 'C1'' single HEE O3P HOP3 single HEE 'C1'' 'C2'' single HEE 'C1'' 'H1'1' single HEE 'C1'' 'H1'2' single HEE 'C2'' 'H2'1' single HEE 'C2'' 'H2'2' single HEE 'C2'' 'H2'3' single # data_comp_HEF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HEF N1 N . 0.000 HEF C2 C . 0.000 HEF O2 O . 0.000 HEF N3 N . 0.000 HEF C4 C . 0.000 HEF O4 O . 0.000 HEF C5 C . 0.000 HEF C6 C . 0.000 HEF CM5 C . 0.000 HEF CM C . 0.000 HEF OM O . 0.000 HEF CE1 C . 0.000 HEF CE2 C . 0.000 HEF OE O . 0.000 HEF 'S'' S . 0.000 HEF 'C1'' C . 0.000 HEF 'C2'' C . 0.000 HEF 'C3'' C . 0.000 HEF 'C4'' C . 0.000 HEF 'C5'' C . 0.000 HEF 'C6'' C . 0.000 HEF HN3 H . 0.000 HEF HM51 H . 0.000 HEF HM52 H . 0.000 HEF HM53 H . 0.000 HEF HM1 H . 0.000 HEF HM2 H . 0.000 HEF HE11 H . 0.000 HEF HE12 H . 0.000 HEF HE21 H . 0.000 HEF HE22 H . 0.000 HEF HOE H . 0.000 HEF 'H2'' H . 0.000 HEF 'H3'' H . 0.000 HEF 'H4'' H . 0.000 HEF 'H5'' H . 0.000 HEF 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HEF N1 C2 single HEF N1 C6 single HEF N1 CM single HEF C2 N3 single HEF C2 O2 double HEF N3 C4 single HEF N3 HN3 single HEF C4 C5 single HEF C4 O4 double HEF C5 C6 double HEF C5 CM5 single HEF C6 'S'' single HEF CM5 HM51 single HEF CM5 HM52 single HEF CM5 HM53 single HEF CM OM single HEF CM HM1 single HEF CM HM2 single HEF OM CE1 single HEF CE1 CE2 single HEF CE1 HE11 single HEF CE1 HE12 single HEF CE2 OE single HEF CE2 HE21 single HEF CE2 HE22 single HEF OE HOE single HEF 'S'' 'C1'' single HEF 'C1'' 'C2'' double HEF 'C1'' 'C6'' single HEF 'C2'' 'C3'' single HEF 'C2'' 'H2'' single HEF 'C3'' 'C4'' double HEF 'C3'' 'H3'' single HEF 'C4'' 'C5'' single HEF 'C4'' 'H4'' single HEF 'C5'' 'C6'' double HEF 'C5'' 'H5'' single HEF 'C6'' 'H6'' single # data_comp_HEG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HEG MG MG . 0.000 HEG CHA C . 0.000 HEG CHB C . 0.000 HEG CHC C . 0.000 HEG CHD C . 0.000 HEG N_A N . 0.000 HEG C1A C . 0.000 HEG C2A C . 0.000 HEG C3A C . 0.000 HEG C4A C . 0.000 HEG CMA C . 0.000 HEG CAA C . 0.000 HEG CBA C . 0.000 HEG CGA C . 0.000 HEG O1A O . 0.000 HEG O2A O . 0.000 HEG N_B N . 0.000 HEG C1B C . 0.000 HEG C2B C . 0.000 HEG C3B C . 0.000 HEG C4B C . 0.000 HEG CMB C . 0.000 HEG CAB C . 0.000 HEG CBB C . 0.000 HEG N_C N . 0.000 HEG C1C C . 0.000 HEG C2C C . 0.000 HEG C3C C . 0.000 HEG C4C C . 0.000 HEG CMC C . 0.000 HEG CAC C . 0.000 HEG CBC C . 0.000 HEG N_D N . 0.000 HEG C1D C . 0.000 HEG C2D C . 0.000 HEG C3D C . 0.000 HEG C4D C . 0.000 HEG CMD C . 0.000 HEG CAD C . 0.000 HEG CBD C . 0.000 HEG CGD C . 0.000 HEG O1D O . 0.000 HEG O2D O . 0.000 HEG HHA H . 0.000 HEG HHB H . 0.000 HEG HHC H . 0.000 HEG HHD H . 0.000 HEG HMA1 H . 0.000 HEG HMA2 H . 0.000 HEG HMA3 H . 0.000 HEG HAA1 H . 0.000 HEG HAA2 H . 0.000 HEG HBA1 H . 0.000 HEG HBA2 H . 0.000 HEG H2A H . 0.000 HEG HMB1 H . 0.000 HEG HMB2 H . 0.000 HEG HMB3 H . 0.000 HEG HAB H . 0.000 HEG HBB1 H . 0.000 HEG HBB2 H . 0.000 HEG HMC1 H . 0.000 HEG HMC2 H . 0.000 HEG HMC3 H . 0.000 HEG HAC H . 0.000 HEG HBC1 H . 0.000 HEG HBC2 H . 0.000 HEG HMD1 H . 0.000 HEG HMD2 H . 0.000 HEG HMD3 H . 0.000 HEG HAD1 H . 0.000 HEG HAD2 H . 0.000 HEG HBD1 H . 0.000 HEG HBD2 H . 0.000 HEG H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HEG MG N_A single HEG MG N_B single HEG MG N_C single HEG MG N_D single HEG CHA C1A double HEG CHA C4D single HEG CHA HHA single HEG CHB C4A single HEG CHB C1B double HEG CHB HHB single HEG CHC C4B double HEG CHC C1C single HEG CHC HHC single HEG CHD C4C double HEG CHD C1D single HEG CHD HHD single HEG N_A C1A single HEG N_A C4A double HEG C1A C2A single HEG C2A C3A double HEG C2A CAA single HEG C3A C4A single HEG C3A CMA single HEG CMA HMA1 single HEG CMA HMA2 single HEG CMA HMA3 single HEG CAA CBA single HEG CAA HAA1 single HEG CAA HAA2 single HEG CBA CGA single HEG CBA HBA1 single HEG CBA HBA2 single HEG CGA O1A double HEG CGA O2A single HEG O2A H2A single HEG N_B C1B single HEG N_B C4B single HEG C1B C2B single HEG C2B C3B double HEG C2B CMB single HEG C3B C4B single HEG C3B CAB single HEG CMB HMB1 single HEG CMB HMB2 single HEG CMB HMB3 single HEG CAB CBB double HEG CAB HAB single HEG CBB HBB1 single HEG CBB HBB2 single HEG N_C C1C double HEG N_C C4C single HEG C1C C2C single HEG C2C C3C double HEG C2C CMC single HEG C3C C4C single HEG C3C CAC single HEG CMC HMC1 single HEG CMC HMC2 single HEG CMC HMC3 single HEG CAC CBC double HEG CAC HAC single HEG CBC HBC1 single HEG CBC HBC2 single HEG N_D C1D single HEG N_D C4D single HEG C1D C2D double HEG C2D C3D single HEG C2D CMD single HEG C3D C4D double HEG C3D CAD single HEG CMD HMD1 single HEG CMD HMD2 single HEG CMD HMD3 single HEG CAD CBD single HEG CAD HAD1 single HEG CAD HAD2 single HEG CBD CGD single HEG CBD HBD1 single HEG CBD HBD2 single HEG CGD O1D double HEG CGD O2D single HEG O2D H2D single # data_comp_HEP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HEP C1 C . 0.000 HEP C2 C . 0.000 HEP C3 C . 0.000 HEP C4 C . 0.000 HEP C5 C . 0.000 HEP C6 C . 0.000 HEP C7 C . 0.000 HEP C8 C . 0.000 HEP C9 C . 0.000 HEP C10 C . 0.000 HEP C11 C . 0.000 HEP C12 C . 0.000 HEP C13 C . 0.000 HEP C14 C . 0.000 HEP C15 C . 0.000 HEP O1P O . 0.000 HEP O2P O . 0.000 HEP O3P O . 0.000 HEP O4 O . 0.000 HEP O5 O . 0.000 HEP O6 O . 0.000 HEP N1 N . 0.000 HEP P P . 0.000 HEP H1 H . 0.000 HEP H21 H . 0.000 HEP H22 H . 0.000 HEP H31 H . 0.000 HEP H32 H . 0.000 HEP H41 H . 0.000 HEP H42 H . 0.000 HEP H51 H . 0.000 HEP H52 H . 0.000 HEP H53 H . 0.000 HEP H6 H . 0.000 HEP H7 H . 0.000 HEP H8 H . 0.000 HEP H9 H . 0.000 HEP H10 H . 0.000 HEP H131 H . 0.000 HEP H132 H . 0.000 HEP H141 H . 0.000 HEP H142 H . 0.000 HEP HOP2 H . 0.000 HEP HO6 H . 0.000 HEP HN1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HEP C1 C2 single HEP C1 N1 single HEP C1 P single HEP C1 H1 single HEP C2 C3 single HEP C2 H21 single HEP C2 H22 single HEP C3 C4 single HEP C3 H31 single HEP C3 H32 single HEP C4 C5 single HEP C4 H41 single HEP C4 H42 single HEP C5 H51 single HEP C5 H52 single HEP C5 H53 single HEP C6 C7 double HEP C6 C11 single HEP C6 H6 single HEP C7 C8 single HEP C7 H7 single HEP C8 C9 double HEP C8 H8 single HEP C9 C10 single HEP C9 H9 single HEP C10 C11 double HEP C10 H10 single HEP C11 O3P single HEP C12 C14 single HEP C12 N1 single HEP C12 O4 double HEP C13 C14 single HEP C13 C15 single HEP C13 H131 single HEP C13 H132 single HEP C14 H141 single HEP C14 H142 single HEP C15 O5 double HEP C15 O6 single HEP O1P P double HEP O2P P single HEP O2P HOP2 single HEP O3P P single HEP O6 HO6 single HEP N1 HN1 single # data_comp_HEX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HEX C1 C . 0.000 HEX C2 C . 0.000 HEX C3 C . 0.000 HEX C4 C . 0.000 HEX C5 C . 0.000 HEX C6 C . 0.000 HEX H11 H . 0.000 HEX H12 H . 0.000 HEX H13 H . 0.000 HEX H21 H . 0.000 HEX H22 H . 0.000 HEX H31 H . 0.000 HEX H32 H . 0.000 HEX H41 H . 0.000 HEX H42 H . 0.000 HEX H51 H . 0.000 HEX H52 H . 0.000 HEX H61 H . 0.000 HEX H62 H . 0.000 HEX H63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HEX C1 C2 single HEX C1 H11 single HEX C1 H12 single HEX C1 H13 single HEX C2 C3 single HEX C2 H21 single HEX C2 H22 single HEX C3 C4 single HEX C3 H31 single HEX C3 H32 single HEX C4 C5 single HEX C4 H41 single HEX C4 H42 single HEX C5 C6 single HEX C5 H51 single HEX C5 H52 single HEX C6 H61 single HEX C6 H62 single HEX C6 H63 single # data_comp_HEZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HEZ O1 O . 0.000 HEZ C1 C . 0.000 HEZ C2 C . 0.000 HEZ C3 C . 0.000 HEZ C4 C . 0.000 HEZ C5 C . 0.000 HEZ C6 C . 0.000 HEZ O6 O . 0.000 HEZ HO1 H . 0.000 HEZ H11 H . 0.000 HEZ H12 H . 0.000 HEZ H21 H . 0.000 HEZ H22 H . 0.000 HEZ H31 H . 0.000 HEZ H32 H . 0.000 HEZ H41 H . 0.000 HEZ H42 H . 0.000 HEZ H51 H . 0.000 HEZ H52 H . 0.000 HEZ H61 H . 0.000 HEZ H62 H . 0.000 HEZ HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HEZ O1 C1 single HEZ O1 HO1 single HEZ C1 C2 single HEZ C1 H11 single HEZ C1 H12 single HEZ C2 C3 single HEZ C2 H21 single HEZ C2 H22 single HEZ C3 C4 single HEZ C3 H31 single HEZ C3 H32 single HEZ C4 C5 single HEZ C4 H41 single HEZ C4 H42 single HEZ C5 C6 single HEZ C5 H51 single HEZ C5 H52 single HEZ C6 O6 single HEZ C6 H61 single HEZ C6 H62 single HEZ O6 HO6 single # data_comp_HF1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HF1 P1 P . 0.000 HF1 O3 O . 0.000 HF1 O1 O . 0.000 HF1 O2 O . 0.000 HF1 C2 C . 0.000 HF1 C3 C . 0.000 HF1 C9 C . 0.000 HF1 C8 C . 0.000 HF1 C7 C . 0.000 HF1 OH O . 0.000 HF1 C6 C . 0.000 HF1 C5 C . 0.000 HF1 C10 C . 0.000 HF1 F F . 0.000 HF1 S1 S . 0.000 HF1 C4 C . 0.000 HF1 C1 C . 0.000 HF1 H1 H . 0.000 HF1 H2 H . 0.000 HF1 H31 H . 0.000 HF1 H32 H . 0.000 HF1 H41 H . 0.000 HF1 H42 H . 0.000 HF1 HO7 H . 0.000 HF1 H6 H . 0.000 HF1 H5 H . 0.000 HF1 H9 H . 0.000 HF1 HO1 H . 0.000 HF1 HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HF1 P1 O3 double HF1 P1 O1 single HF1 P1 O2 single HF1 P1 C1 single HF1 O1 HO1 single HF1 O2 HO2 single HF1 C2 C4 single HF1 C2 C1 double HF1 C2 H2 single HF1 C3 S1 single HF1 C3 C4 single HF1 C3 H31 single HF1 C3 H32 single HF1 C9 C8 double HF1 C9 C10 single HF1 C9 H9 single HF1 C8 C7 single HF1 C8 S1 single HF1 C7 OH single HF1 C7 C6 double HF1 OH HO7 single HF1 C6 C5 single HF1 C6 H6 single HF1 C5 C10 double HF1 C5 H5 single HF1 C10 F single HF1 C4 H41 single HF1 C4 H42 single HF1 C1 H1 single # data_comp_HFA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HFA OA O . 0.000 HFA CA C . 0.000 HFA C C . 0.000 HFA O O . 0.000 HFA CB C . 0.000 HFA CG C . 0.000 HFA CD1 C . 0.000 HFA CD2 C . 0.000 HFA CE1 C . 0.000 HFA CE2 C . 0.000 HFA CZ C . 0.000 HFA OXT O . 0.000 HFA HOA H . 0.000 HFA HA H . 0.000 HFA HB1 H . 0.000 HFA HB2 H . 0.000 HFA HD1 H . 0.000 HFA HD2 H . 0.000 HFA HE1 H . 0.000 HFA HE2 H . 0.000 HFA HZ H . 0.000 HFA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HFA OA HOA single HFA OA CA single HFA CA C single HFA CA CB single HFA CA HA single HFA C O double HFA C OXT single HFA CB CG single HFA CB HB1 single HFA CB HB2 single HFA CG CD1 double HFA CG CD2 single HFA CD1 CE1 single HFA CD1 HD1 single HFA CD2 CE2 double HFA CD2 HD2 single HFA CE1 CZ double HFA CE1 HE1 single HFA CE2 CZ single HFA CE2 HE2 single HFA CZ HZ single HFA OXT HXT single # data_comp_HFP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HFP P P . 0.000 HFP O1P O . 0.000 HFP O2P O . 0.000 HFP O3P O . 0.000 HFP C1 C . 0.000 HFP O1 O . 0.000 HFP C2 C . 0.000 HFP C3 C . 0.000 HFP C4 C . 0.000 HFP C5 C . 0.000 HFP C6 C . 0.000 HFP C7 C . 0.000 HFP C8 C . 0.000 HFP C9 C . 0.000 HFP C10 C . 0.000 HFP C11 C . 0.000 HFP C12 C . 0.000 HFP C13 C . 0.000 HFP C14 C . 0.000 HFP C15 C . 0.000 HFP H41 H . 0.000 HFP H42 H . 0.000 HFP H43 H . 0.000 HFP H91 H . 0.000 HFP H92 H . 0.000 HFP H93 H . 0.000 HFP H13 H . 0.000 HFP H141 H . 0.000 HFP H142 H . 0.000 HFP H143 H . 0.000 HFP H151 H . 0.000 HFP H152 H . 0.000 HFP H153 H . 0.000 HFP H21 H . 0.000 HFP H22 H . 0.000 HFP H51 H . 0.000 HFP H52 H . 0.000 HFP H61 H . 0.000 HFP H62 H . 0.000 HFP H71 H . 0.000 HFP H72 H . 0.000 HFP H101 H . 0.000 HFP H102 H . 0.000 HFP H111 H . 0.000 HFP H112 H . 0.000 HFP H121 H . 0.000 HFP H122 H . 0.000 HFP H1 H . 0.000 HFP H3 H . 0.000 HFP H8 H . 0.000 HFP HO1 H . 0.000 HFP HO2 H . 0.000 HFP HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HFP P O1P double HFP P O2P single HFP P O3P single HFP P C1 single HFP O2P HO2 single HFP O3P HO3 single HFP C1 O1 single HFP C1 C2 single HFP C1 H1 single HFP O1 HO1 single HFP C2 C3 single HFP C2 H21 single HFP C2 H22 single HFP C3 C4 single HFP C3 C5 single HFP C3 H3 single HFP C4 H41 single HFP C4 H42 single HFP C4 H43 single HFP C5 C6 single HFP C5 H51 single HFP C5 H52 single HFP C6 C7 single HFP C6 H61 single HFP C6 H62 single HFP C7 C8 single HFP C7 H71 single HFP C7 H72 single HFP C8 C9 single HFP C8 C10 single HFP C8 H8 single HFP C9 H91 single HFP C9 H92 single HFP C9 H93 single HFP C10 C11 single HFP C10 H101 single HFP C10 H102 single HFP C11 C12 single HFP C11 H111 single HFP C11 H112 single HFP C12 C13 single HFP C12 H121 single HFP C12 H122 single HFP C13 C14 single HFP C13 C15 single HFP C13 H13 single HFP C14 H141 single HFP C14 H142 single HFP C14 H143 single HFP C15 H151 single HFP C15 H152 single HFP C15 H153 single # data_comp_HGA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HGA N N . 0.000 HGA CA C . 0.000 HGA CB C . 0.000 HGA CG C . 0.000 HGA CD C . 0.000 HGA OE1 O . 0.000 HGA NE2 N . 0.000 HGA OZ2 O . 0.000 HGA C C . 0.000 HGA O O . 0.000 HGA OXT O . 0.000 HGA HN1 H . 0.000 HGA HN2 H . 0.000 HGA HA H . 0.000 HGA HB1 H . 0.000 HGA HB2 H . 0.000 HGA HG1 H . 0.000 HGA HG2 H . 0.000 HGA HNE H . 0.000 HGA HOZ H . 0.000 HGA HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HGA N CA single HGA N HN1 single HGA N HN2 single HGA CA CB single HGA CA C single HGA CA HA single HGA CB CG single HGA CB HB1 single HGA CB HB2 single HGA CG CD single HGA CG HG1 single HGA CG HG2 single HGA CD OE1 double HGA CD NE2 single HGA NE2 OZ2 single HGA NE2 HNE single HGA OZ2 HOZ single HGA C O double HGA C OXT single HGA OXT HXT single # data_comp_HGB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HGB C1 C . 0.000 HGB C3 C . 0.000 HGB C5 C . 0.000 HGB C7 C . 0.000 HGB HG HG . 0.000 HGB C6 C . 0.000 HGB C4 C . 0.000 HGB O1 O . 0.000 HGB O2 O . 0.000 HGB O3 O . 0.000 HGB C2 C . 0.000 HGB HO11 H . 0.000 HGB HC3 H . 0.000 HGB HC4 H . 0.000 HGB HC5 H . 0.000 HGB HC6 H . 0.000 HGB HO31 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HGB C1 O1 single HGB C1 O2 double HGB C1 C2 single HGB C3 C5 double HGB C3 C2 single HGB C3 HC3 single HGB C5 C7 single HGB C5 HC5 single HGB C7 C6 double HGB C7 HG single HGB HG O3 single HGB C6 C4 single HGB C6 HC6 single HGB C4 C2 double HGB C4 HC4 single HGB O1 HO11 single HGB O3 HO31 single # data_comp_HGU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HGU O O . 0.000 HGU N N . 0.000 HGU C C . 0.000 HGU NH1 N . 0.000 HGU NH2 N . 0.000 HGU HN1 H . 0.000 HGU HN21 H . 0.000 HGU HN22 H . 0.000 HGU HN H . 0.000 HGU HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HGU O N single HGU O HO single HGU N C single HGU N HN single HGU C NH1 double HGU C NH2 single HGU NH1 HN1 single HGU NH2 HN21 single HGU NH2 HN22 single # data_comp_HHO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HHO N N . 0.000 HHO C C . 0.000 HHO O O . 0.000 HHO C1 C . 0.000 HHO C2 C . 0.000 HHO C3 C . 0.000 HHO C4 C . 0.000 HHO C5 C . 0.000 HHO C6 C . 0.000 HHO C7 C . 0.000 HHO C8 C . 0.000 HHO O8 O . 0.000 HHO HN H . 0.000 HHO H1 H . 0.000 HHO H2 H . 0.000 HHO HO H . 0.000 HHO H11 H . 0.000 HHO H12 H . 0.000 HHO H21 H . 0.000 HHO H22 H . 0.000 HHO H31 H . 0.000 HHO H32 H . 0.000 HHO H41 H . 0.000 HHO H42 H . 0.000 HHO H51 H . 0.000 HHO H52 H . 0.000 HHO H61 H . 0.000 HHO H62 H . 0.000 HHO H71 H . 0.000 HHO H72 H . 0.000 HHO H81 H . 0.000 HHO H82 H . 0.000 HHO HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HHO N C single HHO N C1 single HHO N HN single HHO C O single HHO C H1 single HHO C H2 single HHO O HO single HHO C1 C2 single HHO C1 H11 single HHO C1 H12 single HHO C2 C3 single HHO C2 H21 single HHO C2 H22 single HHO C3 C4 single HHO C3 H31 single HHO C3 H32 single HHO C4 C5 single HHO C4 H41 single HHO C4 H42 single HHO C5 C6 single HHO C5 H51 single HHO C5 H52 single HHO C6 C7 single HHO C6 H61 single HHO C6 H62 single HHO C7 C8 single HHO C7 H71 single HHO C7 H72 single HHO C8 O8 single HHO C8 H81 single HHO C8 H82 single HHO O8 HO8 single # data_comp_HHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HHP C7 C . 0.000 HHP N8 N . 0.000 HHP C9 C . 0.000 HHP N1 N . 0.000 HHP C2 C . 0.000 HHP N2 N . 0.000 HHP C10 C . 0.000 HHP C4 C . 0.000 HHP N3 N . 0.000 HHP O4 O . 0.000 HHP N5 N . 0.000 HHP C6 C . 0.000 HHP C6A C . 0.000 HHP O6A O . 0.000 HHP H71 H . 0.000 HHP H72 H . 0.000 HHP HN8 H . 0.000 HHP HN21 H . 0.000 HHP HN22 H . 0.000 HHP HN3 H . 0.000 HHP H6A1 H . 0.000 HHP H6A2 H . 0.000 HHP HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HHP C7 N8 single HHP C7 C6 single HHP C7 H71 single HHP C7 H72 single HHP N8 C9 single HHP N8 HN8 single HHP C9 N1 single HHP C9 C10 double HHP N1 C2 double HHP C2 N2 single HHP C2 N3 single HHP N2 HN21 single HHP N2 HN22 single HHP C10 C4 single HHP C10 N5 single HHP C4 N3 single HHP C4 O4 double HHP N3 HN3 single HHP N5 C6 double HHP C6 C6A single HHP C6A O6A single HHP C6A H6A1 single HHP C6A H6A2 single HHP O6A HO6 single # data_comp_HIB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HIB C1 C . 0.000 HIB C2 C . 0.000 HIB C3 C . 0.000 HIB C4 C . 0.000 HIB C5 C . 0.000 HIB C6 C . 0.000 HIB C7 C . 0.000 HIB C8 C . 0.000 HIB C9 C . 0.000 HIB CX C . 0.000 HIB O2 O . 0.000 HIB O3 O . 0.000 HIB O4 O . 0.000 HIB O7 O . 0.000 HIB O8 O . 0.000 HIB I1 I . 0.000 HIB H81 H . 0.000 HIB H82 H . 0.000 HIB H83 H . 0.000 HIB H91 H . 0.000 HIB H92 H . 0.000 HIB H93 H . 0.000 HIB HX1 H . 0.000 HIB HX2 H . 0.000 HIB HX3 H . 0.000 HIB HO2 H . 0.000 HIB HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HIB C1 C2 double HIB C1 C6 single HIB C1 I1 single HIB C2 C3 single HIB C2 O2 single HIB C3 C4 double HIB C3 O3 single HIB C4 C5 single HIB C4 O4 single HIB C5 C6 double HIB C5 C7 single HIB C6 C8 single HIB C7 O7 double HIB C7 O8 single HIB C8 H81 single HIB C8 H82 single HIB C8 H83 single HIB C9 O3 single HIB C9 H91 single HIB C9 H92 single HIB C9 H93 single HIB CX O4 single HIB CX HX1 single HIB CX HX2 single HIB CX HX3 single HIB O2 HO2 single HIB O8 HO8 single # data_comp_HIC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HIC N N . 0.000 HIC CA C . 0.000 HIC C C . 0.000 HIC O O . 0.000 HIC CB C . 0.000 HIC CG C . 0.000 HIC ND1 N . 0.000 HIC CD2 C . 0.000 HIC CE1 C . 0.000 HIC NE2 N . 0.000 HIC CZ C . 0.000 HIC OXT O . 0.000 HIC H H . 0.000 HIC HN2 H . 0.000 HIC HA H . 0.000 HIC HB1 H . 0.000 HIC HB2 H . 0.000 HIC HD2 H . 0.000 HIC HE1 H . 0.000 HIC HZ1 H . 0.000 HIC HZ2 H . 0.000 HIC HZ3 H . 0.000 HIC HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HIC N CA single HIC N H single HIC N HN2 single HIC CA C single HIC CA CB single HIC CA HA single HIC C O double HIC C OXT single HIC CB CG single HIC CB HB1 single HIC CB HB2 single HIC CG ND1 single HIC CG CD2 double HIC ND1 CE1 double HIC CD2 NE2 single HIC CD2 HD2 single HIC CE1 NE2 single HIC CE1 HE1 single HIC NE2 CZ single HIC CZ HZ1 single HIC CZ HZ2 single HIC CZ HZ3 single HIC OXT HXT single # data_comp_HII # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HII C C . 0.000 HII O O . 0.000 HII CA C . 0.000 HII CN C . 0.000 HII CB C . 0.000 HII CG C . 0.000 HII CD2 C . 0.000 HII SE2 S . 0.000 HII CE1 C . 0.000 HII ND1 N . 0.000 HII NZ N . 0.000 HII H H . 0.000 HII HA H . 0.000 HII HN1 H . 0.000 HII HN2 H . 0.000 HII HN3 H . 0.000 HII HB1 H . 0.000 HII HB2 H . 0.000 HII HD2 H . 0.000 HII HNZ1 H . 0.000 HII HNZ2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HII C CA single HII C O double HII C H single HII CA CB single HII CA CN single HII CA HA single HII CN HN1 single HII CN HN2 single HII CN HN3 single HII CB CG single HII CB HB1 single HII CB HB2 single HII CG CD2 double HII CG ND1 single HII CD2 SE2 single HII CD2 HD2 single HII SE2 CE1 single HII CE1 ND1 double HII CE1 NZ single HII NZ HNZ1 single HII NZ HNZ2 single # data_comp_HIN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HIN C1 C . 0.000 HIN C2 C . 0.000 HIN C3 C . 0.000 HIN C4 C . 0.000 HIN N5 N . 0.000 HIN C6 C . 0.000 HIN C7 C . 0.000 HIN N8 N . 0.000 HIN C9 C . 0.000 HIN C10 C . 0.000 HIN C11 C . 0.000 HIN C12 C . 0.000 HIN 'C1'' C . 0.000 HIN 'C2'' C . 0.000 HIN 'C3'' C . 0.000 HIN 'C4'' C . 0.000 HIN 'C5'' C . 0.000 HIN 'C6'' C . 0.000 HIN O3 O . 0.000 HIN O6 O . 0.000 HIN O9 O . 0.000 HIN CL CL . 0.000 HIN H11 H . 0.000 HIN H12 H . 0.000 HIN H21 H . 0.000 HIN H22 H . 0.000 HIN H4 H . 0.000 HIN HN5 H . 0.000 HIN H7 H . 0.000 HIN HN8 H . 0.000 HIN H101 H . 0.000 HIN H102 H . 0.000 HIN H103 H . 0.000 HIN H111 H . 0.000 HIN H112 H . 0.000 HIN H113 H . 0.000 HIN H121 H . 0.000 HIN H122 H . 0.000 HIN 'H2'' H . 0.000 HIN 'H3'' H . 0.000 HIN 'H4'' H . 0.000 HIN 'H5'' H . 0.000 HIN 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HIN C1 C2 single HIN C1 CL single HIN C1 H11 single HIN C1 H12 single HIN C2 C3 single HIN C2 H21 single HIN C2 H22 single HIN C3 C4 single HIN C3 O3 double HIN C4 N5 single HIN C4 C12 single HIN C4 H4 single HIN N5 C6 single HIN N5 HN5 single HIN C6 C7 single HIN C6 O6 double HIN C7 N8 single HIN C7 C11 single HIN C7 H7 single HIN N8 C9 single HIN N8 HN8 single HIN C9 C10 single HIN C9 O9 double HIN C10 H101 single HIN C10 H102 single HIN C10 H103 single HIN C11 H111 single HIN C11 H112 single HIN C11 H113 single HIN C12 'C1'' single HIN C12 H121 single HIN C12 H122 single HIN 'C1'' 'C2'' double HIN 'C1'' 'C6'' single HIN 'C2'' 'C3'' single HIN 'C2'' 'H2'' single HIN 'C3'' 'C4'' double HIN 'C3'' 'H3'' single HIN 'C4'' 'C5'' single HIN 'C4'' 'H4'' single HIN 'C5'' 'C6'' double HIN 'C5'' 'H5'' single HIN 'C6'' 'H6'' single # data_comp_HIO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HIO C1 C . 0.000 HIO O11 O . 0.000 HIO O12 O . 0.000 HIO C2 C . 0.000 HIO O2 O . 0.000 HIO N3 N . 0.000 HIO O3 O . 0.000 HIO C4 C . 0.000 HIO C41 C . 0.000 HIO C42 C . 0.000 HIO H12 H . 0.000 HIO HO3 H . 0.000 HIO H4 H . 0.000 HIO H411 H . 0.000 HIO H412 H . 0.000 HIO H413 H . 0.000 HIO H421 H . 0.000 HIO H422 H . 0.000 HIO H423 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HIO C1 C2 single HIO C1 O11 double HIO C1 O12 single HIO O12 H12 single HIO C2 N3 single HIO C2 O2 double HIO N3 C4 single HIO N3 O3 single HIO O3 HO3 single HIO C4 C41 single HIO C4 C42 single HIO C4 H4 single HIO C41 H411 single HIO C41 H412 single HIO C41 H413 single HIO C42 H421 single HIO C42 H422 single HIO C42 H423 single # data_comp_HIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HIP N N . 0.000 HIP CA C . 0.000 HIP CB C . 0.000 HIP CG C . 0.000 HIP CD2 C . 0.000 HIP NE2 N . 1.000 HIP CE1 C . 0.000 HIP ND1 N . 0.000 HIP P P . 0.000 HIP O1P O . 0.000 HIP O2P O . 0.000 HIP O3P O . 0.000 HIP C C . 0.000 HIP O O . 0.000 HIP OXT O . 0.000 HIP HN1 H . 0.000 HIP HN2 H . 0.000 HIP HA H . 0.000 HIP HB1 H . 0.000 HIP HB2 H . 0.000 HIP HD2 H . 0.000 HIP HE2 H . 0.000 HIP HE1 H . 0.000 HIP HOP2 H . 0.000 HIP HOP3 H . 0.000 HIP HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HIP N CA single HIP N HN1 single HIP N HN2 single HIP CA CB single HIP CA C single HIP CA HA single HIP CB CG single HIP CB HB1 single HIP CB HB2 single HIP CG CD2 double HIP CG ND1 single HIP CD2 NE2 single HIP CD2 HD2 single HIP NE2 CE1 double HIP NE2 HE2 single HIP CE1 ND1 single HIP CE1 HE1 single HIP ND1 P single HIP P O1P double HIP P O2P single HIP P O3P single HIP O2P HOP2 single HIP O3P HOP3 single HIP C O double HIP C OXT single HIP OXT HXT single # data_comp_HLE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HLE N N . 0.000 HLE OH O . 0.000 HLE CA C . 0.000 HLE CB C . 0.000 HLE CG C . 0.000 HLE CD1 C . 0.000 HLE CD2 C . 0.000 HLE C C . 0.000 HLE O O . 0.000 HLE C1 C . 0.000 HLE O3 O . 0.000 HLE C2 C . 0.000 HLE O2 O . 0.000 HLE HN H . 0.000 HLE HO H . 0.000 HLE HA H . 0.000 HLE HB1 H . 0.000 HLE HB2 H . 0.000 HLE HG H . 0.000 HLE HD11 H . 0.000 HLE HD12 H . 0.000 HLE HD13 H . 0.000 HLE HD21 H . 0.000 HLE HD22 H . 0.000 HLE HD23 H . 0.000 HLE H H . 0.000 HLE H1 H . 0.000 HLE HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HLE N C2 single HLE N OH single HLE N HN single HLE OH HO single HLE CA C1 single HLE CA C single HLE CA CB single HLE CA HA single HLE CB CG single HLE CB HB1 single HLE CB HB2 single HLE CG CD1 single HLE CG CD2 single HLE CG HG single HLE CD1 HD11 single HLE CD1 HD12 single HLE CD1 HD13 single HLE CD2 HD21 single HLE CD2 HD22 single HLE CD2 HD23 single HLE C O double HLE C H single HLE C1 C2 single HLE C1 O3 single HLE C1 H1 single HLE O3 HO3 single HLE C2 O2 double # data_comp_HMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HMA N N . 0.000 HMA CA C . 0.000 HMA CB C . 0.000 HMA C C . 0.000 HMA O O . 0.000 HMA N2 N . 0.000 HMA OH O . 0.000 HMA HN1 H . 0.000 HMA HN2 H . 0.000 HMA HA H . 0.000 HMA HB1 H . 0.000 HMA HB2 H . 0.000 HMA HB3 H . 0.000 HMA H_N2 H . 0.000 HMA HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HMA N CA single HMA N HN1 single HMA N HN2 single HMA CA CB single HMA CA C single HMA CA HA single HMA CB HB1 single HMA CB HB2 single HMA CB HB3 single HMA C O double HMA C N2 single HMA N2 H_N2 single HMA N2 OH single HMA OH HO single # data_comp_HMB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HMB CA C . 0.000 HMB CB C . 0.000 HMB CG C . 0.000 HMB CE C . 0.000 HMB C C . 0.000 HMB OD1 O . 0.000 HMB OD2 O . 0.000 HMB O O . 0.000 HMB HA1 H . 0.000 HMB HA2 H . 0.000 HMB HB1 H . 0.000 HMB HB2 H . 0.000 HMB HG H . 0.000 HMB HE1 H . 0.000 HMB HE2 H . 0.000 HMB HE3 H . 0.000 HMB H1 H . 0.000 HMB HD1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HMB CA CB single HMB CA C single HMB CA HA1 single HMB CA HA2 single HMB CB CG single HMB CB HB1 single HMB CB HB2 single HMB CG OD1 single HMB CG OD2 single HMB CG HG single HMB CE OD2 single HMB CE HE1 single HMB CE HE2 single HMB CE HE3 single HMB C O double HMB C H1 single HMB OD1 HD1 single # data_comp_HMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HMC C1 C . 0.000 HMC O1 O . 0.000 HMC C2 C . 0.000 HMC O2 O . 0.000 HMC C3 C . 0.000 HMC O3 O . 0.000 HMC C4 C . 0.000 HMC O4 O . 0.000 HMC C5 C . 0.000 HMC C6 C . 0.000 HMC C7 C . 0.000 HMC O7 O . 0.000 HMC H1 H . 0.000 HMC HO1 H . 0.000 HMC H2 H . 0.000 HMC HO2 H . 0.000 HMC H3 H . 0.000 HMC HO3 H . 0.000 HMC H4 H . 0.000 HMC HO4 H . 0.000 HMC H6 H . 0.000 HMC H71 H . 0.000 HMC H72 H . 0.000 HMC HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HMC C1 C2 single HMC C1 C6 single HMC C1 O1 single HMC C1 H1 single HMC O1 HO1 single HMC C2 C3 single HMC C2 O2 single HMC C2 H2 single HMC O2 HO2 single HMC C3 C4 single HMC C3 O3 single HMC C3 H3 single HMC O3 HO3 single HMC C4 C5 single HMC C4 O4 single HMC C4 H4 single HMC O4 HO4 single HMC C5 C6 double HMC C5 C7 single HMC C6 H6 single HMC C7 O7 single HMC C7 H71 single HMC C7 H72 single HMC O7 HO7 single # data_comp_HMF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HMF N N . 0.000 HMF CA C . 0.000 HMF C C . 0.000 HMF O O . 0.000 HMF OXT O . 0.000 HMF CB C . 0.000 HMF CG C . 0.000 HMF C1 C . 0.000 HMF C2 C . 0.000 HMF C6 C . 0.000 HMF C3 C . 0.000 HMF C5 C . 0.000 HMF C4 C . 0.000 HMF HN1 H . 0.000 HMF HN2 H . 0.000 HMF HA H . 0.000 HMF HXT H . 0.000 HMF HB1 H . 0.000 HMF HB2 H . 0.000 HMF HG1 H . 0.000 HMF HG2 H . 0.000 HMF H2 H . 0.000 HMF H6 H . 0.000 HMF H3 H . 0.000 HMF H5 H . 0.000 HMF H4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HMF N CA single HMF N HN1 single HMF N HN2 single HMF CA CB single HMF CA C single HMF CA HA single HMF C O double HMF C OXT single HMF OXT HXT single HMF CB CG single HMF CB HB1 single HMF CB HB2 single HMF CG C1 single HMF CG HG1 single HMF CG HG2 single HMF C1 C2 double HMF C1 C6 single HMF C2 C3 single HMF C2 H2 single HMF C6 C5 double HMF C6 H6 single HMF C3 C4 double HMF C3 H3 single HMF C5 C4 single HMF C5 H5 single HMF C4 H4 single # data_comp_HMG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HMG P2A P . 0.000 HMG O5A O . 0.000 HMG O4A O . -1.000 HMG O3A O . 0.000 HMG O6A O . 0.000 HMG P1A P . 0.000 HMG O1A O . 0.000 HMG O2A O . -1.000 HMG O5*A O . 0.000 HMG C5*A C . 0.000 HMG C4*A C . 0.000 HMG O4*A O . 0.000 HMG C3*A C . 0.000 HMG O3*A O . 0.000 HMG C2*A C . 0.000 HMG O2*A O . 0.000 HMG C1*A C . 0.000 HMG P3*A P . 0.000 HMG O7A O . 0.000 HMG O8A O . -1.000 HMG O9A O . -1.000 HMG N9A N . 0.000 HMG C4A C . 0.000 HMG N3A N . 0.000 HMG C2A C . 0.000 HMG N1A N . 0.000 HMG C6A C . 0.000 HMG C5A C . 0.000 HMG N7A N . 0.000 HMG C8A C . 0.000 HMG N6A N . 0.000 HMG C11P C . 0.000 HMG C12P C . 0.000 HMG C13P C . 0.000 HMG C14P C . 0.000 HMG C10P C . 0.000 HMG O10P O . 0.000 HMG C9P C . 0.000 HMG O9P O . 0.000 HMG N8P N . 0.000 HMG C7P C . 0.000 HMG C6P C . 0.000 HMG C5P C . 0.000 HMG O5P O . 0.000 HMG N4P N . 0.000 HMG C3P C . 0.000 HMG C2P C . 0.000 HMG S1P S . 0.000 HMG C1 C . 0.000 HMG O2 O . 0.000 HMG C2 C . 0.000 HMG C3 C . 0.000 HMG O7 O . 0.000 HMG C4 C . 0.000 HMG C5 C . 0.000 HMG O3 O . 0.000 HMG O4 O . -1.000 HMG C6 C . 0.000 HMG H2*A H . 0.000 HMG H61A H . 0.000 HMG H62A H . 0.000 HMG H10 H . 0.000 HMG H8 H . 0.000 HMG H4 H . 0.000 HMG HX H . 0.000 HMG H41 H . 0.000 HMG H42 H . 0.000 HMG H61 H . 0.000 HMG H62 H . 0.000 HMG H63 H . 0.000 HMG H21 H . 0.000 HMG H22 H . 0.000 HMG H2P1 H . 0.000 HMG H2P2 H . 0.000 HMG H3P1 H . 0.000 HMG H3P2 H . 0.000 HMG H6P1 H . 0.000 HMG H6P2 H . 0.000 HMG H7P1 H . 0.000 HMG H7P2 H . 0.000 HMG H101 H . 0.000 HMG H131 H . 0.000 HMG H132 H . 0.000 HMG H133 H . 0.000 HMG H141 H . 0.000 HMG H142 H . 0.000 HMG H143 H . 0.000 HMG H121 H . 0.000 HMG H122 H . 0.000 HMG H5*1 H . 0.000 HMG H5*2 H . 0.000 HMG H4*A H . 0.000 HMG H3*A H . 0.000 HMG H2* H . 0.000 HMG H1*A H . 0.000 HMG H2A1 H . 0.000 HMG H8A1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HMG P2A O5A double HMG P2A O4A single HMG P2A O3A single HMG P2A O6A single HMG O3A P1A single HMG O6A C12P single HMG P1A O1A double HMG P1A O2A single HMG P1A O5*A single HMG O5*A C5*A single HMG C5*A C4*A single HMG C5*A H5*1 single HMG C5*A H5*2 single HMG C4*A O4*A single HMG C4*A C3*A single HMG C4*A H4*A single HMG O4*A C1*A single HMG C3*A O3*A single HMG C3*A C2*A single HMG C3*A H3*A single HMG O3*A P3*A single HMG C2*A O2*A single HMG C2*A C1*A single HMG C2*A H2* single HMG O2*A H2*A single HMG C1*A N9A single HMG C1*A H1*A single HMG P3*A O7A double HMG P3*A O8A single HMG P3*A O9A single HMG N9A C4A single HMG N9A C8A single HMG C4A N3A single HMG C4A C5A double HMG N3A C2A double HMG C2A N1A single HMG C2A H2A1 single HMG N1A C6A double HMG C6A C5A single HMG C6A N6A single HMG C5A N7A single HMG N7A C8A double HMG C8A H8A1 single HMG N6A H61A single HMG N6A H62A single HMG C11P C12P single HMG C11P C13P single HMG C11P C14P single HMG C11P C10P single HMG C12P H121 single HMG C12P H122 single HMG C13P H131 single HMG C13P H132 single HMG C13P H133 single HMG C14P H141 single HMG C14P H142 single HMG C14P H143 single HMG C10P O10P single HMG C10P C9P single HMG C10P H101 single HMG O10P H10 single HMG C9P O9P double HMG C9P N8P single HMG N8P H8 single HMG N8P C7P single HMG C7P C6P single HMG C7P H7P1 single HMG C7P H7P2 single HMG C6P C5P single HMG C6P H6P1 single HMG C6P H6P2 single HMG C5P O5P double HMG C5P N4P single HMG N4P H4 single HMG N4P C3P single HMG C3P C2P single HMG C3P H3P1 single HMG C3P H3P2 single HMG C2P S1P single HMG C2P H2P1 single HMG C2P H2P2 single HMG S1P C1 single HMG C1 O2 double HMG C1 C2 single HMG C2 C3 single HMG C2 H21 single HMG C2 H22 single HMG C3 O7 single HMG C3 C4 single HMG C3 C6 single HMG O7 HX single HMG C4 C5 single HMG C4 H41 single HMG C4 H42 single HMG C5 O3 double HMG C5 O4 single HMG C6 H61 single HMG C6 H62 single HMG C6 H63 single # data_comp_HMI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HMI N N . 0.000 HMI OH O . 0.000 HMI C1 C . 0.000 HMI O1 O . 0.000 HMI CA C . 0.000 HMI CB C . 0.000 HMI CG C . 0.000 HMI CD1 C . 0.000 HMI CD2 C . 0.000 HMI C C . 0.000 HMI O O . 0.000 HMI OXT O . 0.000 HMI HN H . 0.000 HMI HOH H . 0.000 HMI HA H . 0.000 HMI HB1 H . 0.000 HMI HB2 H . 0.000 HMI HG H . 0.000 HMI HD11 H . 0.000 HMI HD12 H . 0.000 HMI HD13 H . 0.000 HMI HD21 H . 0.000 HMI HD22 H . 0.000 HMI HD23 H . 0.000 HMI HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HMI N OH single HMI N C1 single HMI N HN single HMI OH HOH single HMI C1 O1 double HMI C1 CA single HMI CA CB single HMI CA C single HMI CA HA single HMI CB CG single HMI CB HB1 single HMI CB HB2 single HMI CG CD1 single HMI CG CD2 single HMI CG HG single HMI CD1 HD11 single HMI CD1 HD12 single HMI CD1 HD13 single HMI CD2 HD21 single HMI CD2 HD22 single HMI CD2 HD23 single HMI C O double HMI C OXT single HMI OXT HXT single # data_comp_HMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HMP C1 C . 0.000 HMP O1 O . 0.000 HMP C2 C . 0.000 HMP C3 C . 0.000 HMP O3 O . 0.000 HMP O4 O . 0.000 HMP 'C1'' C . 0.000 HMP 'C2'' C . 0.000 HMP 'C3'' C . 0.000 HMP 'C4'' C . 0.000 HMP N N . 0.000 HMP O5 O . 0.000 HMP HO4 H . 0.000 HMP H2 H . 0.000 HMP 'H1'1' H . 0.000 HMP 'H1'2' H . 0.000 HMP 'H2'' H . 0.000 HMP 'H3'1' H . 0.000 HMP 'H3'2' H . 0.000 HMP 'H3'3' H . 0.000 HMP 'H4'1' H . 0.000 HMP 'H4'2' H . 0.000 HMP 'H4'3' H . 0.000 HMP HN H . 0.000 HMP HO5 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HMP C1 O1 double HMP C1 N single HMP C1 C2 single HMP C2 C3 single HMP C2 'C1'' single HMP C2 H2 single HMP C3 O3 double HMP C3 O4 single HMP O4 HO4 single HMP 'C1'' 'C2'' single HMP 'C1'' 'H1'1' single HMP 'C1'' 'H1'2' single HMP 'C2'' 'C3'' single HMP 'C2'' 'C4'' single HMP 'C2'' 'H2'' single HMP 'C3'' 'H3'1' single HMP 'C3'' 'H3'2' single HMP 'C3'' 'H3'3' single HMP 'C4'' 'H4'1' single HMP 'C4'' 'H4'2' single HMP 'C4'' 'H4'3' single HMP N O5 single HMP N HN single HMP O5 HO5 single # data_comp_HMR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HMR N N . 0.000 HMR CA C . 0.000 HMR CB C . 0.000 HMR CG C . 0.000 HMR CD C . 0.000 HMR NE N . 0.000 HMR CZ C . 0.000 HMR NH1 N . 0.000 HMR NH2 N . 0.000 HMR C C . 0.000 HMR O O . 0.000 HMR CH2 C . 0.000 HMR OXT O . 0.000 HMR HN1 H . 0.000 HMR HN2 H . 0.000 HMR HA H . 0.000 HMR HB1 H . 0.000 HMR HB2 H . 0.000 HMR HG1 H . 0.000 HMR HG2 H . 0.000 HMR HD1 H . 0.000 HMR HD2 H . 0.000 HMR HNE H . 0.000 HMR H_N1 H . 0.000 HMR HN21 H . 0.000 HMR HN22 H . 0.000 HMR HC1 H . 0.000 HMR HC2 H . 0.000 HMR HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HMR N CA single HMR N HN1 single HMR N HN2 single HMR CA CB single HMR CA CH2 single HMR CA HA single HMR CB CG single HMR CB HB1 single HMR CB HB2 single HMR CG CD single HMR CG HG1 single HMR CG HG2 single HMR CD NE single HMR CD HD1 single HMR CD HD2 single HMR NE CZ single HMR NE HNE single HMR CZ NH1 double HMR CZ NH2 single HMR NH1 H_N1 single HMR NH2 HN21 single HMR NH2 HN22 single HMR C CH2 single HMR C O double HMR C OXT single HMR CH2 HC1 single HMR CH2 HC2 single HMR OXT HXT single # data_comp_HNI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HNI NI NI . 0.000 HNI CHA C . 0.000 HNI CHB C . 0.000 HNI CHC C . 0.000 HNI CHD C . 0.000 HNI N_A N . 0.000 HNI C1A C . 0.000 HNI C2A C . 0.000 HNI C3A C . 0.000 HNI C4A C . 0.000 HNI CMA C . 0.000 HNI CAA C . 0.000 HNI CBA C . 0.000 HNI CGA C . 0.000 HNI O1A O . 0.000 HNI O2A O . 0.000 HNI N_B N . 0.000 HNI C1B C . 0.000 HNI C2B C . 0.000 HNI C3B C . 0.000 HNI C4B C . 0.000 HNI CMB C . 0.000 HNI CAB C . 0.000 HNI CBB C . 0.000 HNI N_C N . 0.000 HNI C1C C . 0.000 HNI C2C C . 0.000 HNI C3C C . 0.000 HNI C4C C . 0.000 HNI CMC C . 0.000 HNI CAC C . 0.000 HNI CBC C . 0.000 HNI N_D N . 0.000 HNI C1D C . 0.000 HNI C2D C . 0.000 HNI C3D C . 0.000 HNI C4D C . 0.000 HNI CMD C . 0.000 HNI CAD C . 0.000 HNI CBD C . 0.000 HNI CGD C . 0.000 HNI O1D O . 0.000 HNI O2D O . 0.000 HNI HHA H . 0.000 HNI HHB H . 0.000 HNI HHC H . 0.000 HNI HHD H . 0.000 HNI HMA1 H . 0.000 HNI HMA2 H . 0.000 HNI HMA3 H . 0.000 HNI HAA1 H . 0.000 HNI HAA2 H . 0.000 HNI HBA1 H . 0.000 HNI HBA2 H . 0.000 HNI H2A H . 0.000 HNI HMB1 H . 0.000 HNI HMB2 H . 0.000 HNI HMB3 H . 0.000 HNI HAB H . 0.000 HNI HBB1 H . 0.000 HNI HBB2 H . 0.000 HNI HMC1 H . 0.000 HNI HMC2 H . 0.000 HNI HMC3 H . 0.000 HNI HAC H . 0.000 HNI HBC1 H . 0.000 HNI HBC2 H . 0.000 HNI HMD1 H . 0.000 HNI HMD2 H . 0.000 HNI HMD3 H . 0.000 HNI HAD1 H . 0.000 HNI HAD2 H . 0.000 HNI HBD1 H . 0.000 HNI HBD2 H . 0.000 HNI H2D H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HNI NI N_A single HNI NI N_B single HNI NI N_C single HNI NI N_D single HNI CHA C1A double HNI CHA C4D single HNI CHA HHA single HNI CHB C4A single HNI CHB C1B double HNI CHB HHB single HNI CHC C4B double HNI CHC C1C single HNI CHC HHC single HNI CHD C4C double HNI CHD C1D single HNI CHD HHD single HNI N_A C1A single HNI N_A C4A double HNI C1A C2A single HNI C2A C3A double HNI C2A CAA single HNI C3A C4A single HNI C3A CMA single HNI CMA HMA1 single HNI CMA HMA2 single HNI CMA HMA3 single HNI CAA CBA single HNI CAA HAA1 single HNI CAA HAA2 single HNI CBA CGA single HNI CBA HBA1 single HNI CBA HBA2 single HNI CGA O1A double HNI CGA O2A single HNI O2A H2A single HNI N_B C1B single HNI N_B C4B single HNI C1B C2B single HNI C2B C3B double HNI C2B CMB single HNI C3B C4B single HNI C3B CAB single HNI CMB HMB1 single HNI CMB HMB2 single HNI CMB HMB3 single HNI CAB CBB double HNI CAB HAB single HNI CBB HBB1 single HNI CBB HBB2 single HNI N_C C1C double HNI N_C C4C single HNI C1C C2C single HNI C2C C3C double HNI C2C CMC single HNI C3C C4C single HNI C3C CAC single HNI CMC HMC1 single HNI CMC HMC2 single HNI CMC HMC3 single HNI CAC CBC double HNI CAC HAC single HNI CBC HBC1 single HNI CBC HBC2 single HNI N_D C1D single HNI N_D C4D single HNI C1D C2D double HNI C2D C3D single HNI C2D CMD single HNI C3D C4D double HNI C3D CAD single HNI CMD HMD1 single HNI CMD HMD2 single HNI CMD HMD3 single HNI CAD CBD single HNI CAD HAD1 single HNI CAD HAD2 single HNI CBD CGD single HNI CBD HBD1 single HNI CBD HBD2 single HNI CGD O1D double HNI CGD O2D single HNI O2D H2D single # data_comp_HNP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HNP C1 C . 0.000 HNP C2 C . 0.000 HNP C3 C . 0.000 HNP C4 C . 0.000 HNP C5 C . 0.000 HNP C6 C . 0.000 HNP C7 C . 0.000 HNP N1 N . 0.000 HNP N2 N . 0.000 HNP O1 O . 0.000 HNP O2 O . 0.000 HNP O3 O . 0.000 HNP O4 O . 0.000 HNP O5 O . 0.000 HNP O6 O . 0.000 HNP O7 O . 0.000 HNP O8 O . 0.000 HNP O9 O . 0.000 HNP P1 P . 0.000 HNP H11 H . 0.000 HNP H12 H . 0.000 HNP H2 H . 0.000 HNP H4 H . 0.000 HNP H5 H . 0.000 HNP HN1 H . 0.000 HNP HN2 H . 0.000 HNP HO3 H . 0.000 HNP HO4 H . 0.000 HNP HO6 H . 0.000 HNP HO7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HNP C1 C2 single HNP C1 O2 single HNP C1 H11 single HNP C1 H12 single HNP C2 C5 single HNP C2 O5 single HNP C2 H2 single HNP C3 C4 single HNP C3 C7 single HNP C3 O5 single HNP C3 N1 single HNP C4 C5 single HNP C4 O7 single HNP C4 H4 single HNP C5 O6 single HNP C5 H5 single HNP C6 N1 single HNP C6 N2 single HNP C6 O9 double HNP C7 N2 single HNP C7 O8 double HNP N1 HN1 single HNP N2 HN2 single HNP O1 P1 double HNP O2 P1 single HNP O3 P1 single HNP O3 HO3 single HNP O4 P1 single HNP O4 HO4 single HNP O6 HO6 single HNP O7 HO7 single # data_comp_HOA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HOA N N . 0.000 HOA O O . 0.000 HOA HN H . 0.000 HOA HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HOA N O single HOA N HN single HOA O HO single # data_comp_HOE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HOE C1 C . 0.000 HOE C2 C . 0.000 HOE C3 C . 0.000 HOE C4 C . 0.000 HOE C5 C . 0.000 HOE C6 C . 0.000 HOE C7 C . 0.000 HOE C8 C . 0.000 HOE C9 C . 0.000 HOE C10 C . 0.000 HOE C11 C . 0.000 HOE C12 C . 0.000 HOE C13 C . 0.000 HOE C14 C . 0.000 HOE C15 C . 0.000 HOE C16 C . 0.000 HOE C17 C . 0.000 HOE C18 C . 0.000 HOE C19 C . 0.000 HOE C20 C . 0.000 HOE C21 C . 0.000 HOE C22 C . 0.000 HOE C23 C . 0.000 HOE C24 C . 0.000 HOE C25 C . 0.000 HOE N1 N . 0.000 HOE N2 N . 0.000 HOE N3 N . 0.000 HOE N4 N . 0.000 HOE N5 N . 0.000 HOE N6 N . 1.000 HOE O1 O . 0.000 HOE H1 H . 0.000 HOE H2 H . 0.000 HOE H4 H . 0.000 HOE H5 H . 0.000 HOE H9 H . 0.000 HOE H11 H . 0.000 HOE H12 H . 0.000 HOE H16 H . 0.000 HOE H18 H . 0.000 HOE H19 H . 0.000 HOE H211 H . 0.000 HOE H212 H . 0.000 HOE H221 H . 0.000 HOE H222 H . 0.000 HOE H231 H . 0.000 HOE H232 H . 0.000 HOE H241 H . 0.000 HOE H242 H . 0.000 HOE H251 H . 0.000 HOE H252 H . 0.000 HOE H253 H . 0.000 HOE HN1 H . 0.000 HOE HN3 H . 0.000 HOE HN6 H . 0.000 HOE HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HOE C1 C2 double HOE C1 C6 single HOE C1 H1 single HOE C2 C3 single HOE C2 H2 single HOE C3 C4 double HOE C3 C7 single HOE C4 C5 single HOE C4 H4 single HOE C5 C6 double HOE C5 H5 single HOE C6 O1 single HOE C7 N1 single HOE C7 N2 double HOE C8 C9 double HOE C8 C13 single HOE C8 N1 single HOE C9 C10 single HOE C9 H9 single HOE C10 C11 double HOE C10 C14 single HOE C11 C12 single HOE C11 H11 single HOE C12 C13 double HOE C12 H12 single HOE C13 N2 single HOE C14 N3 single HOE C14 N4 double HOE C15 C16 double HOE C15 C20 single HOE C15 N3 single HOE C16 C17 single HOE C16 H16 single HOE C17 C18 double HOE C17 N5 single HOE C18 C19 single HOE C18 H18 single HOE C19 C20 double HOE C19 H19 single HOE C20 N4 single HOE C21 C22 single HOE C21 N5 single HOE C21 H211 single HOE C21 H212 single HOE C22 N6 single HOE C22 H221 single HOE C22 H222 single HOE C23 C24 single HOE C23 N6 single HOE C23 H231 single HOE C23 H232 single HOE C24 N5 single HOE C24 H241 single HOE C24 H242 single HOE C25 N6 single HOE C25 H251 single HOE C25 H252 single HOE C25 H253 single HOE N1 HN1 single HOE N3 HN3 single HOE N6 HN6 single HOE O1 HO1 single # data_comp_HOM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HOM CA C . 0.000 HOM CA2 C . 0.000 HOM CA3 C . 0.000 HOM CA4 C . 0.000 HOM CA5 C . 0.000 HOM CA6 C . 0.000 HOM CA7 C . 0.000 HOM CA8 C . 0.000 HOM CA9 C . 0.000 HOM CB C . 0.000 HOM CB7 C . 0.000 HOM CB8 C . 0.000 HOM OA2 O . 0.000 HOM OA3 O . 0.000 HOM OA4 O . 0.000 HOM OA1 O . 0.000 HOM HB81 H . 0.000 HOM HB82 H . 0.000 HOM HB83 H . 0.000 HOM HA71 H . 0.000 HOM HA61 H . 0.000 HOM HO41 H . 0.000 HOM HA41 H . 0.000 HOM HB1 H . 0.000 HOM HB2 H . 0.000 HOM HB71 H . 0.000 HOM HB72 H . 0.000 HOM HO11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HOM CA CA2 single HOM CA CA9 double HOM CA CB single HOM CA2 OA2 double HOM CA2 OA3 single HOM CA3 CA4 double HOM CA3 CA8 single HOM CA3 OA3 single HOM CA4 CA5 single HOM CA4 HA41 single HOM CA5 CA6 double HOM CA5 OA4 single HOM CA6 CA7 single HOM CA6 HA61 single HOM CA7 CA8 double HOM CA7 HA71 single HOM CA8 CA9 single HOM CA9 CB8 single HOM CB CB7 single HOM CB HB1 single HOM CB HB2 single HOM CB7 OA1 single HOM CB7 HB71 single HOM CB7 HB72 single HOM CB8 HB81 single HOM CB8 HB82 single HOM CB8 HB83 single HOM OA4 HO41 single HOM OA1 HO11 single # data_comp_HOP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HOP C1 C . 0.000 HOP C2 C . 0.000 HOP C6 C . 0.000 HOP C5 C . 0.000 HOP C4 C . 0.000 HOP C3 C . 0.000 HOP C7 C . 0.000 HOP C12 C . 0.000 HOP C11 C . 0.000 HOP C10 C . 0.000 HOP C9 C . 0.000 HOP C8 C . 0.000 HOP C13 C . 0.000 HOP C14 C . 0.000 HOP C15 C . 0.000 HOP C16 C . 0.000 HOP C17 C . 0.000 HOP C18 C . 0.000 HOP O19 O . 0.000 HOP C20 C . 0.000 HOP O21 O . 0.000 HOP N22 N . 0.000 HOP C23 C . 0.000 HOP C24 C . 0.000 HOP C25 C . 0.000 HOP C26 C . 0.000 HOP O27 O . 0.000 HOP O28 O . 0.000 HOP H1 H . 0.000 HOP H2 H . 0.000 HOP H6 H . 0.000 HOP H5 H . 0.000 HOP H3 H . 0.000 HOP H7 H . 0.000 HOP H121 H . 0.000 HOP H122 H . 0.000 HOP H11 H . 0.000 HOP H10 H . 0.000 HOP H91 H . 0.000 HOP H92 H . 0.000 HOP H81 H . 0.000 HOP H82 H . 0.000 HOP H14 H . 0.000 HOP H15 H . 0.000 HOP H17 H . 0.000 HOP H18 H . 0.000 HOP HO9 H . 0.000 HOP HN2 H . 0.000 HOP H231 H . 0.000 HOP H232 H . 0.000 HOP H241 H . 0.000 HOP H242 H . 0.000 HOP H251 H . 0.000 HOP H252 H . 0.000 HOP HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HOP C1 C6 double HOP C1 C2 single HOP C1 H1 single HOP C2 C3 double HOP C2 H2 single HOP C6 C5 single HOP C6 H6 single HOP C5 C4 double HOP C5 H5 single HOP C4 C3 single HOP C4 C7 single HOP C3 H3 single HOP C7 C12 single HOP C7 C8 single HOP C7 H7 single HOP C12 C11 single HOP C12 H121 single HOP C12 H122 single HOP C11 C10 single HOP C11 O19 single HOP C11 H11 single HOP C10 C9 single HOP C10 C13 single HOP C10 H10 single HOP C9 C8 single HOP C9 H91 single HOP C9 H92 single HOP C8 H81 single HOP C8 H82 single HOP C13 C14 double HOP C13 C18 single HOP C14 C15 single HOP C14 H14 single HOP C15 C16 double HOP C15 H15 single HOP C16 C17 single HOP C16 C20 single HOP C17 C18 double HOP C17 H17 single HOP C18 H18 single HOP O19 HO9 single HOP C20 O21 double HOP C20 N22 single HOP N22 C23 single HOP N22 HN2 single HOP C23 C24 single HOP C23 H231 single HOP C23 H232 single HOP C24 C25 single HOP C24 H241 single HOP C24 H242 single HOP C25 C26 single HOP C25 H251 single HOP C25 H252 single HOP C26 O27 double HOP C26 O28 single HOP O28 HO8 single # data_comp_HP1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HP1 C C . 0.000 HP1 C1 C . 0.000 HP1 C2 C . 0.000 HP1 C3 C . 0.000 HP1 C4 C . 0.000 HP1 C5 C . 0.000 HP1 C6 C . 0.000 HP1 C8 C . 0.000 HP1 C9 C . 0.000 HP1 C10 C . 0.000 HP1 C11 C . 0.000 HP1 C12 C . 0.000 HP1 C13 C . 0.000 HP1 C14 C . 0.000 HP1 C15 C . 0.000 HP1 C16 C . 0.000 HP1 C18 C . 0.000 HP1 C19 C . 0.000 HP1 C20 C . 0.000 HP1 C21 C . 0.000 HP1 C22 C . 0.000 HP1 C23 C . 0.000 HP1 C24 C . 0.000 HP1 C25 C . 0.000 HP1 C26 C . 0.000 HP1 C27 C . 0.000 HP1 C28 C . 0.000 HP1 C29 C . 0.000 HP1 C30 C . 0.000 HP1 C31 C . 0.000 HP1 C32 C . 0.000 HP1 O1 O . 0.000 HP1 O2 O . 0.000 HP1 O3 O . 0.000 HP1 O4 O . 0.000 HP1 O5 O . 0.000 HP1 O6 O . 0.000 HP1 N N . 1.000 HP1 N1 N . 0.000 HP1 N3 N . 0.000 HP1 N4 N . 0.000 HP1 N5 N . 0.000 HP1 N6 N . 0.000 HP1 N7 N . 0.000 HP1 N8 N . 0.000 HP1 N9 N . 0.000 HP1 N10 N . 0.000 HP1 N11 N . 0.000 HP1 H1 H . 0.000 HP1 H2 H . 0.000 HP1 H31 H . 0.000 HP1 H32 H . 0.000 HP1 H33 H . 0.000 HP1 H8 H . 0.000 HP1 H91 H . 0.000 HP1 H92 H . 0.000 HP1 H93 H . 0.000 HP1 H13 H . 0.000 HP1 H14 H . 0.000 HP1 H151 H . 0.000 HP1 H152 H . 0.000 HP1 H153 H . 0.000 HP1 H181 H . 0.000 HP1 H182 H . 0.000 HP1 H191 H . 0.000 HP1 H192 H . 0.000 HP1 H201 H . 0.000 HP1 H202 H . 0.000 HP1 H211 H . 0.000 HP1 H212 H . 0.000 HP1 H213 H . 0.000 HP1 H221 H . 0.000 HP1 H222 H . 0.000 HP1 H223 H . 0.000 HP1 H26 H . 0.000 HP1 H27 H . 0.000 HP1 H281 H . 0.000 HP1 H282 H . 0.000 HP1 H283 H . 0.000 HP1 H291 H . 0.000 HP1 H292 H . 0.000 HP1 H301 H . 0.000 HP1 H302 H . 0.000 HP1 HN1 H . 0.000 HP1 HN4 H . 0.000 HP1 HN6 H . 0.000 HP1 HN8 H . 0.000 HP1 H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HP1 C N8 single HP1 C C2 double HP1 C C32 single HP1 C1 C10 double HP1 C1 C6 single HP1 C1 H1 single HP1 C2 N single HP1 C2 H2 single HP1 C3 N single HP1 C3 H31 single HP1 C3 H32 single HP1 C3 H33 single HP1 C4 N double HP1 C4 C32 single HP1 C4 C5 single HP1 C5 O1 double HP1 C5 N1 single HP1 C6 N1 single HP1 C6 C8 double HP1 C8 N3 single HP1 C8 H8 single HP1 C9 N3 single HP1 C9 H91 single HP1 C9 H92 single HP1 C9 H93 single HP1 C10 N3 single HP1 C10 C11 single HP1 C11 O2 double HP1 C11 N4 single HP1 C12 N4 single HP1 C12 C13 single HP1 C12 C14 double HP1 C13 C16 double HP1 C13 H13 single HP1 C14 N5 single HP1 C14 H14 single HP1 C15 N5 single HP1 C15 H151 single HP1 C15 H152 single HP1 C15 H153 single HP1 C16 N5 single HP1 C16 C23 single HP1 C18 N6 single HP1 C18 C19 single HP1 C18 H181 single HP1 C18 H182 single HP1 C19 C20 single HP1 C19 H191 single HP1 C19 H192 single HP1 C20 N7 single HP1 C20 H201 single HP1 C20 H202 single HP1 C21 N7 single HP1 C21 H211 single HP1 C21 H212 single HP1 C21 H213 single HP1 C22 N7 single HP1 C22 H221 single HP1 C22 H222 single HP1 C22 H223 single HP1 C23 O3 double HP1 C23 N11 single HP1 C24 O4 double HP1 C24 C25 single HP1 C24 N8 single HP1 C25 N9 single HP1 C25 N10 double HP1 C26 N10 single HP1 C26 C27 double HP1 C26 H26 single HP1 C27 N9 single HP1 C27 H27 single HP1 C28 N9 single HP1 C28 H281 single HP1 C28 H282 single HP1 C28 H283 single HP1 C29 N11 single HP1 C29 C30 single HP1 C29 H291 single HP1 C29 H292 single HP1 C30 C31 single HP1 C30 H301 single HP1 C30 H302 single HP1 C31 O5 double HP1 C31 N6 single HP1 C32 O6 double HP1 N1 HN1 single HP1 N4 HN4 single HP1 N6 HN6 single HP1 N8 HN8 single HP1 N11 H11 single # data_comp_HP3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HP3 C1 C . 0.000 HP3 C2 C . 0.000 HP3 O2 O . 0.000 HP3 C3 C . 0.000 HP3 O3 O . 0.000 HP3 H11 H . 0.000 HP3 H12 H . 0.000 HP3 H13 H . 0.000 HP3 H2 H . 0.000 HP3 HO2 H . 0.000 HP3 H31 H . 0.000 HP3 H32 H . 0.000 HP3 HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HP3 C1 C2 single HP3 C1 H11 single HP3 C1 H12 single HP3 C1 H13 single HP3 C2 C3 single HP3 C2 O2 single HP3 C2 H2 single HP3 O2 HO2 single HP3 C3 O3 single HP3 C3 H31 single HP3 C3 H32 single HP3 O3 HO3 single # data_comp_HPB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HPB C1 C . 0.000 HPB C2 C . 0.000 HPB C3 C . 0.000 HPB C4 C . 0.000 HPB 'C1'' C . 0.000 HPB 'C2'' C . 0.000 HPB 'C3'' C . 0.000 HPB 'C4'' C . 0.000 HPB 'C5'' C . 0.000 HPB 'C6'' C . 0.000 HPB O2 O . 0.000 HPB N3 N . 0.000 HPB H11 H . 0.000 HPB H12 H . 0.000 HPB H13 H . 0.000 HPB H2 H . 0.000 HPB H3 H . 0.000 HPB H41 H . 0.000 HPB H42 H . 0.000 HPB 'H2'' H . 0.000 HPB 'H3'' H . 0.000 HPB 'H4'' H . 0.000 HPB 'H5'' H . 0.000 HPB 'H6'' H . 0.000 HPB HO2 H . 0.000 HPB HN31 H . 0.000 HPB HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HPB C1 C2 single HPB C1 H11 single HPB C1 H12 single HPB C1 H13 single HPB C2 C3 single HPB C2 O2 single HPB C2 H2 single HPB C3 C4 single HPB C3 N3 single HPB C3 H3 single HPB C4 'C1'' single HPB C4 H41 single HPB C4 H42 single HPB 'C1'' 'C2'' double HPB 'C1'' 'C6'' single HPB 'C2'' 'C3'' single HPB 'C2'' 'H2'' single HPB 'C3'' 'C4'' double HPB 'C3'' 'H3'' single HPB 'C4'' 'C5'' single HPB 'C4'' 'H4'' single HPB 'C5'' 'C6'' double HPB 'C5'' 'H5'' single HPB 'C6'' 'H6'' single HPB O2 HO2 single HPB N3 HN31 single HPB N3 HN32 single # data_comp_HPG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HPG O1 O . 0.000 HPG C1 C . 0.000 HPG C2 C . 0.000 HPG C3 C . 0.000 HPG O3 O . 0.000 HPG H11 H . 0.000 HPG H12 H . 0.000 HPG H21 H . 0.000 HPG H22 H . 0.000 HPG H31 H . 0.000 HPG H32 H . 0.000 HPG HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HPG O1 C1 single HPG C1 C2 single HPG C1 H11 single HPG C1 H12 single HPG C2 C3 single HPG C2 H21 single HPG C2 H22 single HPG C3 O3 single HPG C3 H31 single HPG C3 H32 single HPG O3 HO3 single # data_comp_HPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HPH C C . 0.000 HPH O O . 0.000 HPH CA C . 0.000 HPH N N . 0.000 HPH CB C . 0.000 HPH CG C . 0.000 HPH CD1 C . 0.000 HPH CD2 C . 0.000 HPH CE1 C . 0.000 HPH CE2 C . 0.000 HPH CZ C . 0.000 HPH H H . 0.000 HPH HA H . 0.000 HPH HO H . 0.000 HPH HN1 H . 0.000 HPH HN2 H . 0.000 HPH HB1 H . 0.000 HPH HB2 H . 0.000 HPH HD1 H . 0.000 HPH HD2 H . 0.000 HPH HE1 H . 0.000 HPH HE2 H . 0.000 HPH HZ H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HPH C CA single HPH C O single HPH C H single HPH O HO single HPH CA N single HPH CA CB single HPH CA HA single HPH N HN1 single HPH N HN2 single HPH CB CG single HPH CB HB1 single HPH CB HB2 single HPH CG CD1 double HPH CG CD2 single HPH CD1 CE1 single HPH CD1 HD1 single HPH CD2 CE2 double HPH CD2 HD2 single HPH CE1 CZ double HPH CE1 HE1 single HPH CE2 CZ single HPH CE2 HE2 single HPH CZ HZ single # data_comp_HPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HPP C1 C . 0.000 HPP C2 C . 0.000 HPP C3 C . 0.000 HPP C4 C . 0.000 HPP O4 O . 0.000 HPP C5 C . 0.000 HPP C6 C . 0.000 HPP C7 C . 0.000 HPP C8 C . 0.000 HPP C9 C . 0.000 HPP O1 O . 0.000 HPP O2 O . 0.000 HPP H2 H . 0.000 HPP H3 H . 0.000 HPP HO4 H . 0.000 HPP H5 H . 0.000 HPP H6 H . 0.000 HPP H71 H . 0.000 HPP H72 H . 0.000 HPP H81 H . 0.000 HPP H82 H . 0.000 HPP HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HPP C1 C2 double HPP C1 C6 single HPP C1 C7 single HPP C2 C3 single HPP C2 H2 single HPP C3 C4 double HPP C3 H3 single HPP C4 C5 single HPP C4 O4 single HPP O4 HO4 single HPP C5 C6 double HPP C5 H5 single HPP C6 H6 single HPP C7 C8 single HPP C7 H71 single HPP C7 H72 single HPP C8 C9 single HPP C8 H81 single HPP C8 H82 single HPP C9 O1 double HPP C9 O2 single HPP O2 HO2 single # data_comp_HPR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HPR N1 N . 0.000 HPR C2 C . 0.000 HPR N3 N . 0.000 HPR C4 C . 0.000 HPR C5 C . 0.000 HPR C6 C . 0.000 HPR O6 O . 0.000 HPR N7 N . 0.000 HPR C8 C . 0.000 HPR N9 N . 0.000 HPR C1* C . 0.000 HPR C2* C . 0.000 HPR O2* O . 0.000 HPR C3* C . 0.000 HPR O3* O . 0.000 HPR C4* C . 0.000 HPR O4* O . 0.000 HPR C5* C . 0.000 HPR O5* O . 0.000 HPR H2 H . 0.000 HPR HO6 H . 0.000 HPR HN7 H . 0.000 HPR H81 H . 0.000 HPR H82 H . 0.000 HPR H1* H . 0.000 HPR H2* H . 0.000 HPR HO2* H . 0.000 HPR H3* H . 0.000 HPR HO3* H . 0.000 HPR H4* H . 0.000 HPR H5*1 H . 0.000 HPR H5*2 H . 0.000 HPR HO5* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HPR N1 C2 double HPR N1 C6 single HPR C2 N3 single HPR C2 H2 single HPR N3 C4 double HPR C4 C5 single HPR C4 N9 single HPR C5 C6 double HPR C5 N7 single HPR C6 O6 single HPR O6 HO6 single HPR N7 C8 single HPR N7 HN7 single HPR C8 N9 single HPR C8 H81 single HPR C8 H82 single HPR N9 C1* single HPR C1* C2* single HPR C1* O4* single HPR C1* H1* single HPR C2* C3* single HPR C2* O2* single HPR C2* H2* single HPR O2* HO2* single HPR C3* C4* single HPR C3* O3* single HPR C3* H3* single HPR O3* HO3* single HPR C4* C5* single HPR C4* O4* single HPR C4* H4* single HPR C5* O5* single HPR C5* H5*1 single HPR C5* H5*2 single HPR O5* HO5* single # data_comp_HQU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HQU N1 N . 0.000 HQU C2 C . 0.000 HQU C3 C . 0.000 HQU C4 C . 0.000 HQU C5 C . 0.000 HQU C6 C . 0.000 HQU C7 C . 0.000 HQU C8 C . 0.000 HQU C9 C . 0.000 HQU C10 C . 0.000 HQU C C . 0.000 HQU O1 O . 0.000 HQU O2 O . 0.000 HQU O3 O . 0.000 HQU H4 H . 0.000 HQU H5 H . 0.000 HQU H6 H . 0.000 HQU H7 H . 0.000 HQU H8 H . 0.000 HQU HO2 H . 0.000 HQU HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HQU N1 C2 double HQU N1 C9 single HQU C2 C3 single HQU C2 C single HQU C3 C4 double HQU C3 O3 single HQU C4 C10 single HQU C4 H4 single HQU C5 C6 double HQU C5 C10 single HQU C5 H5 single HQU C6 C7 single HQU C6 H6 single HQU C7 C8 double HQU C7 H7 single HQU C8 C9 single HQU C8 H8 single HQU C9 C10 double HQU C O1 double HQU C O2 single HQU O2 HO2 single HQU O3 HO3 single # data_comp_HRI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HRI CZ C . 0.000 HRI CH1 C . 0.000 HRI CF1 C . 0.000 HRI CI1 C . 0.000 HRI CI2 C . 0.000 HRI CH2 C . 0.000 HRI OF2 O . 0.000 HRI OF3 O . 0.000 HRI CL CL . 0.000 HRI HOF3 H . 0.000 HRI HCZ H . 0.000 HRI HCH1 H . 0.000 HRI HCH2 H . 0.000 HRI HCF1 H . 0.000 HRI HI11 H . 0.000 HRI HI12 H . 0.000 HRI HI13 H . 0.000 HRI HI21 H . 0.000 HRI HI22 H . 0.000 HRI HI23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HRI CZ CH1 single HRI CZ CH2 single HRI CZ HCZ single HRI CZ CL single HRI CH1 CF1 single HRI CH1 HCH1 single HRI CH1 HCH2 single HRI CF1 CI1 single HRI CF1 CI2 single HRI CF1 HCF1 single HRI CI1 HI11 single HRI CI1 HI12 single HRI CI1 HI13 single HRI CI2 HI21 single HRI CI2 HI22 single HRI CI2 HI23 single HRI CH2 OF2 double HRI CH2 OF3 single HRI OF3 HOF3 single # data_comp_HSM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HSM N N . 0.000 HSM CA C . 0.000 HSM CB C . 0.000 HSM CG C . 0.000 HSM ND1 N . 0.000 HSM CD2 C . 0.000 HSM CE1 C . 0.000 HSM NE2 N . 0.000 HSM H1 H . 0.000 HSM H2 H . 0.000 HSM HA1 H . 0.000 HSM HA2 H . 0.000 HSM HB1 H . 0.000 HSM HB2 H . 0.000 HSM HD2 H . 0.000 HSM HE1 H . 0.000 HSM HE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HSM N CA single HSM N H1 single HSM N H2 single HSM CA CB single HSM CA HA1 single HSM CA HA2 single HSM CB CG single HSM CB HB1 single HSM CB HB2 single HSM CG ND1 single HSM CG CD2 double HSM ND1 CE1 double HSM CD2 NE2 single HSM CD2 HD2 single HSM CE1 NE2 single HSM CE1 HE1 single HSM NE2 HE2 single # data_comp_HSO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HSO N N . 0.000 HSO CA C . 0.000 HSO CB C . 0.000 HSO CG C . 0.000 HSO ND1 N . 1.000 HSO CD2 C . 0.000 HSO CE1 C . 0.000 HSO NE2 N . 0.000 HSO C C . 0.000 HSO O O . 0.000 HSO HN1 H . 0.000 HSO HN2 H . 0.000 HSO HA H . 0.000 HSO HB1 H . 0.000 HSO HB2 H . 0.000 HSO HD1 H . 0.000 HSO HD2 H . 0.000 HSO HE1 H . 0.000 HSO HE2 H . 0.000 HSO H H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HSO N CA single HSO N HN1 single HSO N HN2 single HSO CA CB single HSO CA C single HSO CA HA single HSO CB CG single HSO CB HB1 single HSO CB HB2 single HSO CG CD2 double HSO CG ND1 single HSO ND1 CE1 double HSO ND1 HD1 single HSO CD2 NE2 single HSO CD2 HD2 single HSO CE1 NE2 single HSO CE1 HE1 single HSO NE2 HE2 single HSO C O double HSO C H single # data_comp_HSP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HSP O1 O . 0.000 HSP O2 O . 0.000 HSP O3 O . 0.000 HSP C1 C . 0.000 HSP C2 C . 0.000 HSP C3 C . 0.000 HSP C4 C . 0.000 HSP C5 C . 0.000 HSP C6 C . 0.000 HSP O4 O . 0.000 HSP S1 S . 0.000 HSP C7 C . 0.000 HSP C8 C . 0.000 HSP C9 C . 0.000 HSP C10 C . 0.000 HSP P1 P . 0.000 HSP O5 O . 0.000 HSP HO1 H . 0.000 HSP HO2 H . 0.000 HSP H101 H . 0.000 HSP H102 H . 0.000 HSP H91 H . 0.000 HSP H92 H . 0.000 HSP H81 H . 0.000 HSP H82 H . 0.000 HSP H71 H . 0.000 HSP H72 H . 0.000 HSP H1 H . 0.000 HSP H6 H . 0.000 HSP H5 H . 0.000 HSP H4 H . 0.000 HSP HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HSP O1 P1 single HSP O1 HO1 single HSP O2 P1 single HSP O2 HO2 single HSP O3 S1 double HSP C1 C2 double HSP C1 C6 single HSP C1 H1 single HSP C2 C3 single HSP C2 S1 single HSP C3 C4 double HSP C3 O4 single HSP C4 C5 single HSP C4 H4 single HSP C5 C6 double HSP C5 H5 single HSP C6 H6 single HSP O4 HO4 single HSP S1 C7 single HSP C7 C8 single HSP C7 H71 single HSP C7 H72 single HSP C8 C9 single HSP C8 H81 single HSP C8 H82 single HSP C9 C10 single HSP C9 H91 single HSP C9 H92 single HSP C10 P1 single HSP C10 H101 single HSP C10 H102 single HSP P1 O5 double # data_comp_HT1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HT1 C1 C . 0.000 HT1 O1 O . 0.000 HT1 C2 C . 0.000 HT1 C3 C . 0.000 HT1 C4 C . 0.000 HT1 C5 C . 0.000 HT1 C6 C . 0.000 HT1 C7 C . 0.000 HT1 N1 N . 0.000 HT1 C8 C . 0.000 HT1 C9 C . 0.000 HT1 N2 N . 0.000 HT1 C10 C . 0.000 HT1 C11 C . 0.000 HT1 C12 C . 0.000 HT1 C13 C . 0.000 HT1 C14 C . 0.000 HT1 N3 N . 0.000 HT1 C15 C . 0.000 HT1 C16 C . 0.000 HT1 N4 N . 0.000 HT1 C17 C . 0.000 HT1 C18 C . 0.000 HT1 C19 C . 0.000 HT1 C20 C . 0.000 HT1 N5 N . 0.000 HT1 C21 C . 0.000 HT1 C22 C . 0.000 HT1 N6 N . 0.000 HT1 C23 C . 0.000 HT1 C24 C . 0.000 HT1 C25 C . 0.000 HT1 C26 C . 0.000 HT1 C27 C . 0.000 HT1 H2 H . 0.000 HT1 H3 H . 0.000 HT1 H5 H . 0.000 HT1 H6 H . 0.000 HT1 HN1 H . 0.000 HT1 H10 H . 0.000 HT1 H11 H . 0.000 HT1 H13 H . 0.000 HT1 HN3 H . 0.000 HT1 H17 H . 0.000 HT1 H18 H . 0.000 HT1 H20 H . 0.000 HT1 H211 H . 0.000 HT1 H212 H . 0.000 HT1 H221 H . 0.000 HT1 H222 H . 0.000 HT1 H231 H . 0.000 HT1 H232 H . 0.000 HT1 H241 H . 0.000 HT1 H242 H . 0.000 HT1 H251 H . 0.000 HT1 H252 H . 0.000 HT1 H253 H . 0.000 HT1 H261 H . 0.000 HT1 H262 H . 0.000 HT1 H271 H . 0.000 HT1 H272 H . 0.000 HT1 H273 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HT1 C1 O1 single HT1 C1 C2 double HT1 C1 C6 single HT1 O1 C26 single HT1 C2 C3 single HT1 C2 H2 single HT1 C3 C4 double HT1 C3 H3 single HT1 C4 C5 single HT1 C4 C7 single HT1 C5 C6 double HT1 C5 H5 single HT1 C6 H6 single HT1 C7 N1 single HT1 C7 N2 double HT1 N1 C8 single HT1 N1 HN1 single HT1 C8 C9 double HT1 C8 C13 single HT1 C9 N2 single HT1 C9 C10 single HT1 C10 C11 double HT1 C10 H10 single HT1 C11 C12 single HT1 C11 H11 single HT1 C12 C13 double HT1 C12 C14 single HT1 C13 H13 single HT1 C14 N3 single HT1 C14 N4 double HT1 N3 C15 single HT1 N3 HN3 single HT1 C15 C16 double HT1 C15 C20 single HT1 C16 N4 single HT1 C16 C17 single HT1 C17 C18 double HT1 C17 H17 single HT1 C18 C19 single HT1 C18 H18 single HT1 C19 C20 double HT1 C19 N5 single HT1 C20 H20 single HT1 N5 C21 single HT1 N5 C24 single HT1 C21 C22 single HT1 C21 H211 single HT1 C21 H212 single HT1 C22 N6 single HT1 C22 H221 single HT1 C22 H222 single HT1 N6 C23 single HT1 N6 C25 single HT1 C23 C24 single HT1 C23 H231 single HT1 C23 H232 single HT1 C24 H241 single HT1 C24 H242 single HT1 C25 H251 single HT1 C25 H252 single HT1 C25 H253 single HT1 C26 C27 single HT1 C26 H261 single HT1 C26 H262 single HT1 C27 H271 single HT1 C27 H272 single HT1 C27 H273 single # data_comp_HT2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HT2 N1 N . 0.000 HT2 N2 N . 0.000 HT2 C1 C . 0.000 HT2 C2 C . 0.000 HT2 C3 C . 0.000 HT2 C4 C . 0.000 HT2 C5 C . 0.000 HT2 C6 C . 0.000 HT2 C7 C . 0.000 HT2 N3 N . 0.000 HT2 C8 C . 0.000 HT2 N4 N . 0.000 HT2 C9 C . 0.000 HT2 C10 C . 0.000 HT2 C11 C . 0.000 HT2 C12 C . 0.000 HT2 C13 C . 0.000 HT2 C14 C . 0.000 HT2 N5 N . 0.000 HT2 C15 C . 0.000 HT2 N6 N . 0.000 HT2 C16 C . 0.000 HT2 C17 C . 0.000 HT2 C18 C . 0.000 HT2 C19 C . 0.000 HT2 C20 C . 0.000 HT2 C21 C . 0.000 HT2 C22 C . 0.000 HT2 N7 N . 0.000 HT2 N8 N . 0.000 HT2 HN11 H . 0.000 HT2 HN12 H . 0.000 HT2 HN2 H . 0.000 HT2 H3 H . 0.000 HT2 H6 H . 0.000 HT2 H7 H . 0.000 HT2 HN3 H . 0.000 HT2 H10 H . 0.000 HT2 H13 H . 0.000 HT2 H14 H . 0.000 HT2 HN5 H . 0.000 HT2 H17 H . 0.000 HT2 H18 H . 0.000 HT2 H20 H . 0.000 HT2 H21 H . 0.000 HT2 HN71 H . 0.000 HT2 HN72 H . 0.000 HT2 HN8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HT2 N1 C1 single HT2 N1 HN11 single HT2 N1 HN12 single HT2 N2 C1 double HT2 N2 HN2 single HT2 C1 C2 single HT2 C2 C3 double HT2 C2 C7 single HT2 C3 C4 single HT2 C3 H3 single HT2 C4 C5 double HT2 C4 N3 single HT2 C5 C6 single HT2 C5 N4 single HT2 C6 C7 double HT2 C6 H6 single HT2 C7 H7 single HT2 N3 C8 single HT2 N3 HN3 single HT2 C8 C9 single HT2 C8 N4 double HT2 C9 C10 double HT2 C9 C14 single HT2 C10 C11 single HT2 C10 H10 single HT2 C11 C12 double HT2 C11 N5 single HT2 C12 C13 single HT2 C12 N6 single HT2 C13 C14 double HT2 C13 H13 single HT2 C14 H14 single HT2 N5 C15 single HT2 N5 HN5 single HT2 C15 C16 single HT2 C15 N6 double HT2 C16 C17 single HT2 C16 C21 double HT2 C17 C18 double HT2 C17 H17 single HT2 C18 C19 single HT2 C18 H18 single HT2 C19 C20 double HT2 C19 C22 single HT2 C20 C21 single HT2 C20 H20 single HT2 C21 H21 single HT2 C22 N7 single HT2 C22 N8 double HT2 N7 HN71 single HT2 N7 HN72 single HT2 N8 HN8 single # data_comp_HTA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HTA C1 C . 0.000 HTA C2 C . 0.000 HTA C3 C . 0.000 HTA C4 C . 0.000 HTA C5 C . 0.000 HTA C6 C . 0.000 HTA C7 C . 0.000 HTA C8 C . 0.000 HTA C9 C . 0.000 HTA C10 C . 0.000 HTA C11 C . 0.000 HTA C12 C . 0.000 HTA C13 C . 0.000 HTA C14 C . 0.000 HTA C15 C . 0.000 HTA C16 C . 0.000 HTA C17 C . 0.000 HTA C18 C . 0.000 HTA C19 C . 0.000 HTA N1 N . 0.000 HTA N2 N . 0.000 HTA N3 N . 0.000 HTA O1 O . 0.000 HTA O2 O . 0.000 HTA O3 O . 0.000 HTA O4 O . 0.000 HTA O5 O . 0.000 HTA H21 H . 0.000 HTA H22 H . 0.000 HTA H3 H . 0.000 HTA H51 H . 0.000 HTA H52 H . 0.000 HTA H6 H . 0.000 HTA H71 H . 0.000 HTA H72 H . 0.000 HTA H73 H . 0.000 HTA H81 H . 0.000 HTA H82 H . 0.000 HTA H83 H . 0.000 HTA H9 H . 0.000 HTA H111 H . 0.000 HTA H112 H . 0.000 HTA H13 H . 0.000 HTA H14 H . 0.000 HTA H15 H . 0.000 HTA H16 H . 0.000 HTA H181 H . 0.000 HTA H182 H . 0.000 HTA H183 H . 0.000 HTA H191 H . 0.000 HTA H192 H . 0.000 HTA H193 H . 0.000 HTA HN1 H . 0.000 HTA HN2 H . 0.000 HTA HN3 H . 0.000 HTA HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HTA C1 C2 single HTA C1 N1 single HTA C1 O2 double HTA C2 C3 single HTA C2 H21 single HTA C2 H22 single HTA C3 C4 single HTA C3 C5 single HTA C3 H3 single HTA C4 N2 single HTA C4 O3 double HTA C5 C6 single HTA C5 H51 single HTA C5 H52 single HTA C6 C7 single HTA C6 C8 single HTA C6 H6 single HTA C7 H71 single HTA C7 H72 single HTA C7 H73 single HTA C8 H81 single HTA C8 H82 single HTA C8 H83 single HTA C9 C10 single HTA C9 C11 single HTA C9 N2 single HTA C9 H9 single HTA C10 N3 single HTA C10 O4 double HTA C11 C12 single HTA C11 H111 single HTA C11 H112 single HTA C12 C13 double HTA C12 C14 single HTA C13 C15 single HTA C13 H13 single HTA C14 C16 double HTA C14 H14 single HTA C15 C17 double HTA C15 H15 single HTA C16 C17 single HTA C16 H16 single HTA C17 O5 single HTA C18 N3 single HTA C18 H181 single HTA C18 H182 single HTA C18 H183 single HTA C19 O5 single HTA C19 H191 single HTA C19 H192 single HTA C19 H193 single HTA N1 O1 single HTA N1 HN1 single HTA N2 HN2 single HTA N3 HN3 single HTA O1 HO1 single # data_comp_HTO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HTO C1 C . 0.000 HTO O1 O . 0.000 HTO C2 C . 0.000 HTO O2 O . 0.000 HTO C3 C . 0.000 HTO O3 O . 0.000 HTO C4 C . 0.000 HTO C5 C . 0.000 HTO C6 C . 0.000 HTO C7 C . 0.000 HTO H11 H . 0.000 HTO H12 H . 0.000 HTO HO1 H . 0.000 HTO H2 H . 0.000 HTO HO2 H . 0.000 HTO H3 H . 0.000 HTO HO3 H . 0.000 HTO H41 H . 0.000 HTO H42 H . 0.000 HTO H51 H . 0.000 HTO H52 H . 0.000 HTO H61 H . 0.000 HTO H62 H . 0.000 HTO H71 H . 0.000 HTO H72 H . 0.000 HTO H73 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HTO C1 C2 single HTO C1 O1 single HTO C1 H11 single HTO C1 H12 single HTO O1 HO1 single HTO C2 C3 single HTO C2 O2 single HTO C2 H2 single HTO O2 HO2 single HTO C3 C4 single HTO C3 O3 single HTO C3 H3 single HTO O3 HO3 single HTO C4 C5 single HTO C4 H41 single HTO C4 H42 single HTO C5 C6 single HTO C5 H51 single HTO C5 H52 single HTO C6 C7 single HTO C6 H61 single HTO C6 H62 single HTO C7 H71 single HTO C7 H72 single HTO C7 H73 single # data_comp_HTP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HTP C1 C . 0.000 HTP C2 C . 0.000 HTP C3 C . 0.000 HTP C4 C . 0.000 HTP C5 C . 0.000 HTP C6 C . 0.000 HTP C7 C . 0.000 HTP N17 N . 0.000 HTP N18 N . 0.000 HTP N1 N . 1.000 HTP O2 O . 0.000 HTP O3 O . 0.000 HTP O4 O . 0.000 HTP O6 O . 0.000 HTP H2 H . 0.000 HTP H3 H . 0.000 HTP H4 H . 0.000 HTP H5 H . 0.000 HTP H61 H . 0.000 HTP H62 H . 0.000 HTP H7 H . 0.000 HTP HN7 H . 0.000 HTP HO2 H . 0.000 HTP HO3 H . 0.000 HTP HO4 H . 0.000 HTP HO6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HTP C1 C2 single HTP C1 C7 single HTP C1 N1 double HTP C2 C3 single HTP C2 O2 single HTP C2 H2 single HTP C3 C4 single HTP C3 O3 single HTP C3 H3 single HTP C4 C5 single HTP C4 O4 single HTP C4 H4 single HTP C5 C6 single HTP C5 N1 single HTP C5 H5 single HTP C6 O6 single HTP C6 H61 single HTP C6 H62 single HTP C7 N18 double HTP C7 H7 single HTP N17 N18 single HTP N17 N1 single HTP N17 HN7 single HTP O2 HO2 single HTP O3 HO3 single HTP O4 HO4 single HTP O6 HO6 single # data_comp_HTR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HTR N N . 0.000 HTR CA C . 0.000 HTR CB C . 0.000 HTR OH O . 0.000 HTR CG C . 0.000 HTR CD1 C . 0.000 HTR NE1 N . 0.000 HTR CE2 C . 0.000 HTR CZ2 C . 0.000 HTR CH2 C . 0.000 HTR CZ3 C . 0.000 HTR CE3 C . 0.000 HTR CD2 C . 0.000 HTR C C . 0.000 HTR O O . 0.000 HTR OXT O . 0.000 HTR HN1 H . 0.000 HTR HN2 H . 0.000 HTR HA H . 0.000 HTR HB H . 0.000 HTR HO H . 0.000 HTR HD1 H . 0.000 HTR HE1 H . 0.000 HTR HZ2 H . 0.000 HTR HH2 H . 0.000 HTR HZ3 H . 0.000 HTR HE3 H . 0.000 HTR HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HTR N CA single HTR N HN1 single HTR N HN2 single HTR CA CB single HTR CA C single HTR CA HA single HTR CB CG single HTR CB OH single HTR CB HB single HTR OH HO single HTR CG CD1 double HTR CG CD2 single HTR CD1 NE1 single HTR CD1 HD1 single HTR NE1 CE2 single HTR NE1 HE1 single HTR CE2 CZ2 double HTR CE2 CD2 single HTR CZ2 CH2 single HTR CZ2 HZ2 single HTR CH2 CZ3 double HTR CH2 HH2 single HTR CZ3 CE3 single HTR CZ3 HZ3 single HTR CE3 CD2 double HTR CE3 HE3 single HTR C O double HTR C OXT single HTR OXT HXT single # data_comp_HUP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HUP C1 C . 0.000 HUP O1 O . 0.000 HUP N1 N . 0.000 HUP C2 C . 0.000 HUP C3 C . 0.000 HUP C4 C . 0.000 HUP C5 C . 0.000 HUP C6 C . 0.000 HUP C7 C . 0.000 HUP C8 C . 0.000 HUP C9 C . 0.000 HUP C10 C . 0.000 HUP C11 C . 0.000 HUP C12 C . 0.000 HUP N2 N . 0.000 HUP C13 C . 0.000 HUP C14 C . 0.000 HUP C15 C . 0.000 HUP HN1 H . 0.000 HUP H2 H . 0.000 HUP H3 H . 0.000 HUP H61 H . 0.000 HUP H62 H . 0.000 HUP H7 H . 0.000 HUP H81 H . 0.000 HUP H82 H . 0.000 HUP H91 H . 0.000 HUP H92 H . 0.000 HUP H93 H . 0.000 HUP H10 H . 0.000 HUP HN21 H . 0.000 HUP HN22 H . 0.000 HUP H131 H . 0.000 HUP H132 H . 0.000 HUP H14 H . 0.000 HUP H151 H . 0.000 HUP H152 H . 0.000 HUP H153 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HUP C1 N1 single HUP C1 C2 single HUP C1 O1 double HUP N1 C5 single HUP N1 HN1 single HUP C2 C3 double HUP C2 H2 single HUP C3 C4 single HUP C3 H3 single HUP C4 C5 double HUP C4 C12 single HUP C5 C6 single HUP C6 C7 single HUP C6 H61 single HUP C6 H62 single HUP C7 C8 single HUP C7 C11 single HUP C7 H7 single HUP C8 C14 single HUP C8 H81 single HUP C8 H82 single HUP C9 C10 single HUP C9 H91 single HUP C9 H92 single HUP C9 H93 single HUP C10 C11 double HUP C10 H10 single HUP C11 C12 single HUP C12 C13 single HUP C12 N2 single HUP N2 HN21 single HUP N2 HN22 single HUP C13 C14 single HUP C13 H131 single HUP C13 H132 single HUP C14 C15 single HUP C14 H14 single HUP C15 H151 single HUP C15 H152 single HUP C15 H153 single # data_comp_HV5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HV5 N N . 0.000 HV5 CA C . 0.000 HV5 CB C . 0.000 HV5 CG1 C . 0.000 HV5 CG2 C . 0.000 HV5 CG3 C . 0.000 HV5 C C . 0.000 HV5 O O . 0.000 HV5 OXT O . 0.000 HV5 HN1 H . 0.000 HV5 HN2 H . 0.000 HV5 HA H . 0.000 HV5 HG11 H . 0.000 HV5 HG12 H . 0.000 HV5 HG13 H . 0.000 HV5 HG21 H . 0.000 HV5 HG22 H . 0.000 HV5 HG23 H . 0.000 HV5 HG31 H . 0.000 HV5 HG32 H . 0.000 HV5 HG33 H . 0.000 HV5 HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HV5 N CA single HV5 N HN1 single HV5 N HN2 single HV5 CA CB single HV5 CA C single HV5 CA HA single HV5 CB CG1 single HV5 CB CG2 single HV5 CB CG3 single HV5 CG1 HG11 single HV5 CG1 HG12 single HV5 CG1 HG13 single HV5 CG2 HG21 single HV5 CG2 HG22 single HV5 CG2 HG23 single HV5 CG3 HG31 single HV5 CG3 HG32 single HV5 CG3 HG33 single HV5 C O double HV5 C OXT single HV5 OXT HXT single # data_comp_HV7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HV7 N N . 0.000 HV7 CB C . 0.000 HV7 CG C . 0.000 HV7 CD1 C . 0.000 HV7 CE1 C . 0.000 HV7 CD2 C . 0.000 HV7 CE2 C . 0.000 HV7 CZ C . 0.000 HV7 OE O . 0.000 HV7 CM C . 0.000 HV7 OH O . 0.000 HV7 HN1 H . 0.000 HV7 HN2 H . 0.000 HV7 HB1 H . 0.000 HV7 HB2 H . 0.000 HV7 HE1 H . 0.000 HV7 HD2 H . 0.000 HV7 HE2 H . 0.000 HV7 HM1 H . 0.000 HV7 HM2 H . 0.000 HV7 HM3 H . 0.000 HV7 HOH H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HV7 N CB single HV7 N HN1 single HV7 N HN2 single HV7 CB CG single HV7 CB HB1 single HV7 CB HB2 single HV7 CG CD1 double HV7 CG CD2 single HV7 CD1 CE1 single HV7 CD1 OH single HV7 CE1 CZ double HV7 CE1 HE1 single HV7 CD2 CE2 double HV7 CD2 HD2 single HV7 CE2 CZ single HV7 CE2 HE2 single HV7 CZ OE single HV7 OE CM single HV7 CM HM1 single HV7 CM HM2 single HV7 CM HM3 single HV7 OH HOH single # data_comp_HV8 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HV8 N N . 0.000 HV8 CA1 C . 0.000 HV8 CB1 C . 0.000 HV8 CG1 C . 0.000 HV8 CD1 C . 0.000 HV8 CD2 C . 0.000 HV8 CE1 C . 0.000 HV8 CE2 C . 0.000 HV8 CZ1 C . 0.000 HV8 CM C . 0.000 HV8 OH O . 0.000 HV8 N2 N . 0.000 HV8 CA2 C . 0.000 HV8 CB2 C . 0.000 HV8 CG2 C . 0.000 HV8 CD4 C . 0.000 HV8 CE3 C . 0.000 HV8 CD3 C . 0.000 HV8 CE4 C . 0.000 HV8 CZ2 C . 0.000 HV8 OE2 O . 0.000 HV8 CM2 C . 0.000 HV8 C C . 0.000 HV8 O O . 0.000 HV8 OXT O . 0.000 HV8 HN1 H . 0.000 HV8 HN2 H . 0.000 HV8 HA1 H . 0.000 HV8 HB11 H . 0.000 HV8 HB12 H . 0.000 HV8 HD1 H . 0.000 HV8 HD2 H . 0.000 HV8 HE1 H . 0.000 HV8 HE2 H . 0.000 HV8 HZ1 H . 0.000 HV8 HM H . 0.000 HV8 HOH H . 0.000 HV8 H_N2 H . 0.000 HV8 HA2 H . 0.000 HV8 HB21 H . 0.000 HV8 HB22 H . 0.000 HV8 HD4 H . 0.000 HV8 HE3 H . 0.000 HV8 HD3 H . 0.000 HV8 HE4 H . 0.000 HV8 HM21 H . 0.000 HV8 HM22 H . 0.000 HV8 HM23 H . 0.000 HV8 HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HV8 N CA1 single HV8 N HN1 single HV8 N HN2 single HV8 CA1 CB1 single HV8 CA1 CM single HV8 CA1 HA1 single HV8 CB1 CG1 single HV8 CB1 HB11 single HV8 CB1 HB12 single HV8 CG1 CD1 double HV8 CG1 CD2 single HV8 CD1 CE1 single HV8 CD1 HD1 single HV8 CD2 CE2 double HV8 CD2 HD2 single HV8 CE1 CZ1 double HV8 CE1 HE1 single HV8 CE2 CZ1 single HV8 CE2 HE2 single HV8 CZ1 HZ1 single HV8 CM OH single HV8 CM CA2 single HV8 CM HM single HV8 OH HOH single HV8 N2 CA2 single HV8 N2 CB2 single HV8 N2 H_N2 single HV8 CA2 C single HV8 CA2 HA2 single HV8 CB2 CG2 single HV8 CB2 HB21 single HV8 CB2 HB22 single HV8 CG2 CD4 double HV8 CG2 CD3 single HV8 CD4 CE3 single HV8 CD4 HD4 single HV8 CE3 CZ2 double HV8 CE3 HE3 single HV8 CD3 CE4 double HV8 CD3 HD3 single HV8 CE4 CZ2 single HV8 CE4 HE4 single HV8 CZ2 OE2 single HV8 OE2 CM2 single HV8 CM2 HM21 single HV8 CM2 HM22 single HV8 CM2 HM23 single HV8 C O double HV8 C OXT single HV8 OXT HXT single # data_comp_HXC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HXC C2 C . 0.000 HXC C4 C . 0.000 HXC C5 C . 0.000 HXC C6 C . 0.000 HXC C8 C . 0.000 HXC N9 N . 0.000 HXC N7 N . 0.000 HXC N3 N . 0.000 HXC N1 N . 0.000 HXC N6 N . 0.000 HXC 'C1'' C . 0.000 HXC 'C2'' C . 0.000 HXC 'O2'' O . 0.000 HXC 'C3'' C . 0.000 HXC 'O3'' O . 0.000 HXC 'C4'' C . 0.000 HXC 'O4'' O . 0.000 HXC 'C5'' C . 0.000 HXC 'O5'' O . 0.000 HXC P1 P . 0.000 HXC O11 O . 0.000 HXC O12 O . 0.000 HXC O6 O . 0.000 HXC P2 P . 0.000 HXC O21 O . 0.000 HXC O22 O . 0.000 HXC O7 O . 0.000 HXC CPB C . 0.000 HXC CPA C . 0.000 HXC CP7 C . 0.000 HXC CP9 C . 0.000 HXC CP8 C . 0.000 HXC OP3 O . 0.000 HXC CP6 C . 0.000 HXC OP2 O . 0.000 HXC NP2 N . 0.000 HXC CP5 C . 0.000 HXC CP4 C . 0.000 HXC CP3 C . 0.000 HXC OP1 O . 0.000 HXC NP1 N . 0.000 HXC CP2 C . 0.000 HXC CP1 C . 0.000 HXC S S . 0.000 HXC P3 P . 0.000 HXC O31 O . 0.000 HXC O32 O . 0.000 HXC O33 O . 0.000 HXC CM1 C . 0.000 HXC CM2 C . 0.000 HXC CM3 C . 0.000 HXC OM2 O . 0.000 HXC CM4 C . 0.000 HXC CM5 C . 0.000 HXC CM6 C . 0.000 HXC H2 H . 0.000 HXC HN61 H . 0.000 HXC HN62 H . 0.000 HXC H8 H . 0.000 HXC 'H1'' H . 0.000 HXC 'H2'' H . 0.000 HXC HO2 H . 0.000 HXC 'H3'' H . 0.000 HXC 'H4'' H . 0.000 HXC 'H5'1' H . 0.000 HXC 'H5'2' H . 0.000 HXC H12 H . 0.000 HXC H22 H . 0.000 HXC H31 H . 0.000 HXC H32 H . 0.000 HXC HPB1 H . 0.000 HXC HPB2 H . 0.000 HXC HP7 H . 0.000 HXC HP81 H . 0.000 HXC HP82 H . 0.000 HXC HP83 H . 0.000 HXC HP91 H . 0.000 HXC HP92 H . 0.000 HXC HP93 H . 0.000 HXC HP3 H . 0.000 HXC HP2 H . 0.000 HXC HP51 H . 0.000 HXC HP52 H . 0.000 HXC HP41 H . 0.000 HXC HP42 H . 0.000 HXC HP1 H . 0.000 HXC HP21 H . 0.000 HXC HP22 H . 0.000 HXC HP11 H . 0.000 HXC HP12 H . 0.000 HXC HM21 H . 0.000 HXC HM22 H . 0.000 HXC HM31 H . 0.000 HXC HM32 H . 0.000 HXC HM41 H . 0.000 HXC HM42 H . 0.000 HXC HM51 H . 0.000 HXC HM52 H . 0.000 HXC HM61 H . 0.000 HXC HM62 H . 0.000 HXC HM63 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HXC C2 N3 double HXC C2 N1 single HXC C2 H2 single HXC C4 C5 double HXC C4 N9 single HXC C4 N3 single HXC C5 C6 single HXC C5 N7 single HXC C6 N1 double HXC C6 N6 single HXC C8 N9 single HXC C8 N7 double HXC C8 H8 single HXC N9 'C1'' single HXC N6 HN61 single HXC N6 HN62 single HXC 'C1'' 'C2'' single HXC 'C1'' 'O4'' single HXC 'C1'' 'H1'' single HXC 'C2'' 'O2'' single HXC 'C2'' 'C3'' single HXC 'C2'' 'H2'' single HXC 'O2'' HO2 single HXC 'C3'' 'O3'' single HXC 'C3'' 'C4'' single HXC 'C3'' 'H3'' single HXC 'O3'' P3 single HXC 'C4'' 'O4'' single HXC 'C4'' 'C5'' single HXC 'C4'' 'H4'' single HXC 'C5'' 'O5'' single HXC 'C5'' 'H5'1' single HXC 'C5'' 'H5'2' single HXC 'O5'' P1 single HXC P1 O11 double HXC P1 O12 single HXC P1 O6 single HXC O12 H12 single HXC O6 P2 single HXC P2 O21 double HXC P2 O22 single HXC P2 O7 single HXC O22 H22 single HXC O7 CPB single HXC CPB CPA single HXC CPB HPB1 single HXC CPB HPB2 single HXC CPA CP7 single HXC CPA CP9 single HXC CPA CP8 single HXC CP7 OP3 single HXC CP7 CP6 single HXC CP7 HP7 single HXC CP9 HP91 single HXC CP9 HP92 single HXC CP9 HP93 single HXC CP8 HP81 single HXC CP8 HP82 single HXC CP8 HP83 single HXC OP3 HP3 single HXC CP6 OP2 double HXC CP6 NP2 single HXC NP2 CP5 single HXC NP2 HP2 single HXC CP5 CP4 single HXC CP5 HP51 single HXC CP5 HP52 single HXC CP4 CP3 single HXC CP4 HP41 single HXC CP4 HP42 single HXC CP3 OP1 double HXC CP3 NP1 single HXC NP1 CP2 single HXC NP1 HP1 single HXC CP2 CP1 single HXC CP2 HP21 single HXC CP2 HP22 single HXC CP1 S single HXC CP1 HP11 single HXC CP1 HP12 single HXC S CM1 single HXC P3 O31 single HXC P3 O32 single HXC P3 O33 double HXC O31 H31 single HXC O32 H32 single HXC CM1 CM2 single HXC CM1 OM2 double HXC CM2 CM3 single HXC CM2 HM21 single HXC CM2 HM22 single HXC CM3 CM4 single HXC CM3 HM31 single HXC CM3 HM32 single HXC CM4 CM5 single HXC CM4 HM41 single HXC CM4 HM42 single HXC CM5 CM6 single HXC CM5 HM51 single HXC CM5 HM52 single HXC CM6 HM61 single HXC CM6 HM62 single HXC CM6 HM63 single # data_comp_HXP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HXP C1 C . 0.000 HXP C2 C . 0.000 HXP C3 C . 0.000 HXP O3 O . 0.000 HXP C4 C . 0.000 HXP C4A C . 0.000 HXP O10 O . 0.000 HXP C5A C . 0.000 HXP C5 C . 0.000 HXP C6 C . 0.000 HXP O6 O . 0.000 HXP C7 C . 0.000 HXP C8 C . 0.000 HXP C8A C . 0.000 HXP C9 C . 0.000 HXP C9A C . 0.000 HXP 'C1'' C . 0.000 HXP 'C2'' C . 0.000 HXP 'C3'' C . 0.000 HXP 'O1'' O . 0.000 HXP 'O2'' O . 0.000 HXP H1 H . 0.000 HXP H2 H . 0.000 HXP HO3 H . 0.000 HXP H4 H . 0.000 HXP H5 H . 0.000 HXP HO6 H . 0.000 HXP H7 H . 0.000 HXP H8 H . 0.000 HXP H9 H . 0.000 HXP 'H1'1' H . 0.000 HXP 'H1'2' H . 0.000 HXP 'H2'1' H . 0.000 HXP 'H2'2' H . 0.000 HXP 'HO2'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HXP C1 C2 double HXP C1 C9A single HXP C1 H1 single HXP C2 C3 single HXP C2 H2 single HXP C3 C4 double HXP C3 O3 single HXP O3 HO3 single HXP C4 C4A single HXP C4 H4 single HXP C4A C9A double HXP C4A O10 single HXP O10 C5A single HXP C5A C5 double HXP C5A C8A single HXP C5 C6 single HXP C5 H5 single HXP C6 C7 double HXP C6 O6 single HXP O6 HO6 single HXP C7 C8 single HXP C7 H7 single HXP C8 C8A double HXP C8 H8 single HXP C8A C9 single HXP C9 C9A single HXP C9 'C1'' single HXP C9 H9 single HXP 'C1'' 'C2'' single HXP 'C1'' 'H1'1' single HXP 'C1'' 'H1'2' single HXP 'C2'' 'C3'' single HXP 'C2'' 'H2'1' single HXP 'C2'' 'H2'2' single HXP 'C3'' 'O1'' double HXP 'C3'' 'O2'' single HXP 'O2'' 'HO2'' single # data_comp_HY1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HY1 C1* C . 0.000 HY1 C2* C . 0.000 HY1 C3* C . 0.000 HY1 C4* C . 0.000 HY1 C5* C . 0.000 HY1 C6* C . 0.000 HY1 CA C . 0.000 HY1 C C . 0.000 HY1 O O . 0.000 HY1 H2 H . 0.000 HY1 H3 H . 0.000 HY1 H4 H . 0.000 HY1 H5 H . 0.000 HY1 H6 H . 0.000 HY1 HA1 H . 0.000 HY1 HA2 H . 0.000 HY1 H H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HY1 C1* C2* double HY1 C1* C6* single HY1 C1* CA single HY1 C2* C3* single HY1 C2* H2 single HY1 C3* C4* double HY1 C3* H3 single HY1 C4* C5* single HY1 C4* H4 single HY1 C5* C6* double HY1 C5* H5 single HY1 C6* H6 single HY1 CA HA1 single HY1 CA HA2 single HY1 CA C single HY1 C H single HY1 C O double # data_comp_HYA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HYA C1 C . 0.000 HYA C2 C . 0.000 HYA C3 C . 0.000 HYA C4 C . 0.000 HYA N N . 0.000 HYA O1 O . 0.000 HYA O2 O . 0.000 HYA O3 O . 0.000 HYA O4 O . 0.000 HYA O O . 0.000 HYA H2 H . 0.000 HYA H3 H . 0.000 HYA H41 H . 0.000 HYA H42 H . 0.000 HYA HO1 H . 0.000 HYA HO2 H . 0.000 HYA HO3 H . 0.000 HYA HO4 H . 0.000 HYA HO H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HYA C1 C2 single HYA C1 N double HYA C1 O1 single HYA C2 C3 single HYA C2 O2 single HYA C2 H2 single HYA C3 C4 single HYA C3 O3 single HYA C3 H3 single HYA C4 O4 single HYA C4 H41 single HYA C4 H42 single HYA N O single HYA O1 HO1 single HYA O2 HO2 single HYA O3 HO3 single HYA O4 HO4 single HYA O HO single # data_comp_HYB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HYB S1 S . 0.000 HYB O2 O . 0.000 HYB O3 O . 0.000 HYB C4 C . 0.000 HYB C5 C . 0.000 HYB C6 C . 0.000 HYB C7 C . 0.000 HYB C8 C . 0.000 HYB C9 C . 0.000 HYB C10 C . 0.000 HYB C11 C . 0.000 HYB C12 C . 0.000 HYB C13 C . 0.000 HYB O14 O . 0.000 HYB C15 C . 0.000 HYB N16 N . 0.000 HYB C17 C . 0.000 HYB C18 C . 0.000 HYB C19 C . 0.000 HYB C20 C . 0.000 HYB C21 C . 0.000 HYB C22 C . 0.000 HYB C23 C . 0.000 HYB C24 C . 0.000 HYB N25 N . 0.000 HYB C26 C . 0.000 HYB C27 C . 0.000 HYB O28 O . 0.000 HYB C29 C . 0.000 HYB C30 C . 0.000 HYB C31 C . 0.000 HYB C32 C . 0.000 HYB O33 O . 0.000 HYB C34 C . 0.000 HYB C35 C . 0.000 HYB C36 C . 0.000 HYB C37 C . 0.000 HYB C38 C . 0.000 HYB C39 C . 0.000 HYB C40 C . 0.000 HYB H4 H . 0.000 HYB H5 H . 0.000 HYB H6 H . 0.000 HYB H10 H . 0.000 HYB H11 H . 0.000 HYB H12 H . 0.000 HYB H13 H . 0.000 HYB HO4 H . 0.000 HYB H151 H . 0.000 HYB H152 H . 0.000 HYB HN6 H . 0.000 HYB H17 H . 0.000 HYB H181 H . 0.000 HYB H182 H . 0.000 HYB H20 H . 0.000 HYB H21 H . 0.000 HYB H22 H . 0.000 HYB H23 H . 0.000 HYB H24 H . 0.000 HYB HN5 H . 0.000 HYB H26 H . 0.000 HYB H29 H . 0.000 HYB H301 H . 0.000 HYB H302 H . 0.000 HYB H303 H . 0.000 HYB H311 H . 0.000 HYB H312 H . 0.000 HYB H313 H . 0.000 HYB H34 H . 0.000 HYB H351 H . 0.000 HYB H352 H . 0.000 HYB H361 H . 0.000 HYB H362 H . 0.000 HYB H371 H . 0.000 HYB H372 H . 0.000 HYB H373 H . 0.000 HYB H391 H . 0.000 HYB H392 H . 0.000 HYB H393 H . 0.000 HYB H401 H . 0.000 HYB H402 H . 0.000 HYB H403 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type HYB S1 O2 double HYB S1 O3 double HYB S1 C36 single HYB S1 C38 single HYB C4 C5 double HYB C4 C9 single HYB C4 H4 single HYB C5 C6 single HYB C5 H5 single HYB C6 C7 double HYB C6 H6 single HYB C7 C8 single HYB C7 C35 single HYB C8 C9 double HYB C8 C13 single HYB C9 C10 single HYB C10 C11 double HYB C10 H10 single HYB C11 C12 single HYB C11 H11 single HYB C12 C13 double HYB C12 H12 single HYB C13 H13 single HYB O14 C15 single HYB O14 HO4 single HYB C15 C17 single HYB C15 H151 single HYB C15 H152 single HYB N16 C17 single HYB N16 C27 single HYB N16 HN6 single HYB C17 C18 single HYB C17 H17 single HYB C18 C19 single HYB C18 H181 single HYB C18 H182 single HYB C19 C20 double HYB C19 C24 single HYB C20 C21 single HYB C20 H20 single HYB C21 C22 double HYB C21 H21 single HYB C22 C23 single HYB C22 H22 single HYB C23 C24 double HYB C23 H23 single HYB C24 H24 single HYB N25 C26 single HYB N25 C32 single HYB N25 HN5 single HYB C26 C27 single HYB C26 C29 single HYB C26 H26 single HYB C27 O28 double HYB C29 C30 single HYB C29 C31 single HYB C29 H29 single HYB C30 H301 single HYB C30 H302 single HYB C30 H303 single HYB C31 H311 single HYB C31 H312 single HYB C31 H313 single HYB C32 C34 single HYB C32 O33 double HYB C34 C35 single HYB C34 C36 single HYB C34 H34 single HYB C35 H351 single HYB C35 H352 single HYB C36 H361 single HYB C36 H362 single HYB C37 C38 single HYB C37 H371 single HYB C37 H372 single HYB C37 H373 single HYB C38 C39 single HYB C38 C40 single HYB C39 H391 single HYB C39 H392 single HYB C39 H393 single HYB C40 H401 single HYB C40 H402 single HYB C40 H403 single # data_comp_I10 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge I10 C1 C . 0.000 I10 C2 C . 0.000 I10 C3 C . 0.000 I10 C7 C . 0.000 I10 C8 C . 0.000 I10 C9 C . 0.000 I10 C10 C . 0.000 I10 C11 C . 0.000 I10 C12 C . 0.000 I10 C13 C . 0.000 I10 C14 C . 0.000 I10 C16 C . 0.000 I10 C20 C . 0.000 I10 C24 C . 0.000 I10 N29 N . 0.000 I10 C30 C . 0.000 I10 C31 C . 0.000 I10 C35 C . 0.000 I10 C4 C . 0.000 I10 C5 C . 0.000 I10 C6 C . 0.000 I10 O15 O . 0.000 I10 C17 C . 0.000 I10 O34 O . 0.000 I10 N36 N . 0.000 I10 S39 S . 0.000 I10 O40 O . 0.000 I10 O41 O . 0.000 I10 C42 C . 0.000 I10 N43 N . 0.000 I10 C44 C . 0.000 I10 C45 C . 0.000 I10 C46 C . 0.000 I10 C47 C . 0.000 I10 H1 H . 0.000 I10 H2 H . 0.000 I10 H4 H . 0.000 I10 H5 H . 0.000 I10 H6 H . 0.000 I10 H8 H . 0.000 I10 H10 H . 0.000 I10 H11 H . 0.000 I10 H12 H . 0.000 I10 H13 H . 0.000 I10 H161 H . 0.000 I10 H162 H . 0.000 I10 H201 H . 0.000 I10 H202 H . 0.000 I10 H203 H . 0.000 I10 H241 H . 0.000 I10 H242 H . 0.000 I10 H243 H . 0.000 I10 HN2 H . 0.000 I10 H301 H . 0.000 I10 H302 H . 0.000 I10 H31 H . 0.000 I10 H351 H . 0.000 I10 H352 H . 0.000 I10 H17 H . 0.000 I10 HO3 H . 0.000 I10 HN3 H . 0.000 I10 H44 H . 0.000 I10 H45 H . 0.000 I10 H46 H . 0.000 I10 H47 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type I10 C1 C2 double I10 C1 C6 single I10 C1 H1 single I10 C2 C3 single I10 C2 H2 single I10 C3 C7 single I10 C3 C4 double I10 C7 C8 single I10 C7 C12 double I10 C8 C9 double I10 C8 H8 single I10 C9 C10 single I10 C9 C13 single I10 C10 C11 double I10 C10 H10 single I10 C11 C12 single I10 C11 H11 single I10 C12 H12 single I10 C13 C14 single I10 C13 C16 single I10 C13 H13 single I10 C14 N29 single I10 C14 O15 double I10 C16 C17 single I10 C16 H161 single I10 C16 H162 single I10 C20 C17 single I10 C20 H201 single I10 C20 H202 single I10 C20 H203 single I10 C24 C17 single I10 C24 H241 single I10 C24 H242 single I10 C24 H243 single I10 N29 C30 single I10 N29 HN2 single I10 C30 C31 single I10 C30 H301 single I10 C30 H302 single I10 C31 C35 single I10 C31 O34 single I10 C31 H31 single I10 C35 N36 single I10 C35 H351 single I10 C35 H352 single I10 C4 C5 single I10 C4 H4 single I10 C5 C6 double I10 C5 H5 single I10 C6 H6 single I10 C17 H17 single I10 O34 HO3 single I10 N36 S39 single I10 N36 HN3 single I10 S39 O40 double I10 S39 O41 double I10 S39 C42 single I10 C42 N43 double I10 C42 C47 single I10 N43 C44 single I10 C44 C45 double I10 C44 H44 single I10 C45 C46 single I10 C45 H45 single I10 C46 C47 double I10 C46 H46 single I10 C47 H47 single # data_comp_I11 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge I11 C1 C . 0.000 I11 C2 C . 0.000 I11 C3 C . 0.000 I11 C4 C . 0.000 I11 C5 C . 0.000 I11 C6 C . 0.000 I11 S19 S . 0.000 I11 O43 O . 0.000 I11 O44 O . 0.000 I11 N20 N . 0.000 I11 C21 C . 0.000 I11 C22 C . 0.000 I11 O42 O . 0.000 I11 N23 N . 0.000 I11 C24 C . 0.000 I11 C25 C . 0.000 I11 C26 C . 0.000 I11 N27 N . 0.000 I11 C28 C . 0.000 I11 C29 C . 0.000 I11 C30 C . 0.000 I11 N31 N . 1.000 I11 C32 C . 0.000 I11 C33 C . 0.000 I11 C34 C . 0.000 I11 O41 O . 0.000 I11 N35 N . 0.000 I11 C36 C . 0.000 I11 C37 C . 0.000 I11 C38 C . 0.000 I11 C39 C . 0.000 I11 C40 C . 0.000 I11 H11 H . 0.000 I11 H12 H . 0.000 I11 H21 H . 0.000 I11 H22 H . 0.000 I11 H3 H . 0.000 I11 H41 H . 0.000 I11 H42 H . 0.000 I11 H51 H . 0.000 I11 H52 H . 0.000 I11 H61 H . 0.000 I11 H62 H . 0.000 I11 H20 H . 0.000 I11 H211 H . 0.000 I11 H212 H . 0.000 I11 H23 H . 0.000 I11 H24 H . 0.000 I11 H251 H . 0.000 I11 H252 H . 0.000 I11 H261 H . 0.000 I11 H262 H . 0.000 I11 H27 H . 0.000 I11 H29 H . 0.000 I11 H30 H . 0.000 I11 H31 H . 0.000 I11 H32 H . 0.000 I11 H33 H . 0.000 I11 H361 H . 0.000 I11 H362 H . 0.000 I11 H371 H . 0.000 I11 H372 H . 0.000 I11 H381 H . 0.000 I11 H382 H . 0.000 I11 H391 H . 0.000 I11 H392 H . 0.000 I11 H401 H . 0.000 I11 H402 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type I11 C1 C2 single I11 C1 C6 single I11 C1 H11 single I11 C1 H12 single I11 C2 C3 single I11 C2 H21 single I11 C2 H22 single I11 C3 C4 single I11 C3 S19 single I11 C3 H3 single I11 C4 C5 single I11 C4 H41 single I11 C4 H42 single I11 C5 C6 single I11 C5 H51 single I11 C5 H52 single I11 C6 H61 single I11 C6 H62 single I11 S19 N20 single I11 S19 O43 double I11 S19 O44 double I11 N20 C21 single I11 N20 H20 single I11 C21 C22 single I11 C21 H211 single I11 C21 H212 single I11 C22 N23 single I11 C22 O42 double I11 N23 C24 single I11 N23 H23 single I11 C24 C25 single I11 C24 C34 single I11 C24 H24 single I11 C25 C26 single I11 C25 H251 single I11 C25 H252 single I11 C26 N27 single I11 C26 H261 single I11 C26 H262 single I11 N27 C28 single I11 N27 H27 single I11 C28 C29 double I11 C28 C33 single I11 C29 C30 single I11 C29 H29 single I11 C30 N31 double I11 C30 H30 single I11 N31 C32 single I11 N31 H31 single I11 C32 C33 double I11 C32 H32 single I11 C33 H33 single I11 C34 N35 single I11 C34 O41 double I11 N35 C36 single I11 N35 C40 single I11 C36 C37 single I11 C36 H361 single I11 C36 H362 single I11 C37 C38 single I11 C37 H371 single I11 C37 H372 single I11 C38 C39 single I11 C38 H381 single I11 C38 H382 single I11 C39 C40 single I11 C39 H391 single I11 C39 H392 single I11 C40 H401 single I11 C40 H402 single # data_comp_I2P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge I2P C1 C . 0.000 I2P C2 C . 0.000 I2P C3 C . 0.000 I2P C4 C . 0.000 I2P C5 C . 0.000 I2P C6 C . 0.000 I2P O1 O . 0.000 I2P O2 O . 0.000 I2P O3 O . 0.000 I2P O4 O . 0.000 I2P O5 O . 0.000 I2P O6 O . 0.000 I2P P2 P . 0.000 I2P O21 O . 0.000 I2P O22 O . 0.000 I2P O23 O . 0.000 I2P P4 P . 0.000 I2P O41 O . 0.000 I2P O42 O . 0.000 I2P O43 O . 0.000 I2P P5 P . 0.000 I2P O51 O . 0.000 I2P O52 O . 0.000 I2P O53 O . 0.000 I2P H1 H . 0.000 I2P H2 H . 0.000 I2P H3 H . 0.000 I2P H4 H . 0.000 I2P H5 H . 0.000 I2P H6 H . 0.000 I2P HO1 H . 0.000 I2P HO3 H . 0.000 I2P HO6 H . 0.000 I2P HO22 H . 0.000 I2P HO23 H . 0.000 I2P HO42 H . 0.000 I2P HO43 H . 0.000 I2P HO52 H . 0.000 I2P HO53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type I2P C1 C2 single I2P C1 C6 single I2P C1 O1 single I2P C1 H1 single I2P C2 C3 single I2P C2 O2 single I2P C2 H2 single I2P C3 C4 single I2P C3 O3 single I2P C3 H3 single I2P C4 C5 single I2P C4 O4 single I2P C4 H4 single I2P C5 C6 single I2P C5 O5 single I2P C5 H5 single I2P C6 O6 single I2P C6 H6 single I2P O1 HO1 single I2P O2 P2 single I2P O3 HO3 single I2P O4 P4 single I2P O5 P5 single I2P O6 HO6 single I2P P2 O21 double I2P P2 O22 single I2P P2 O23 single I2P O22 HO22 single I2P O23 HO23 single I2P P4 O41 double I2P P4 O42 single I2P P4 O43 single I2P O42 HO42 single I2P O43 HO43 single I2P P5 O51 double I2P P5 O52 single I2P P5 O53 single I2P O52 HO52 single I2P O53 HO53 single # data_comp_I3N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge I3N C1 C . 0.000 I3N O2 O . 0.000 I3N C3 C . 0.000 I3N C4 C . 0.000 I3N C5 C . 0.000 I3N C6 C . 0.000 I3N C7 C . 0.000 I3N C8 C . 0.000 I3N N9 N . 0.000 I3N C10 C . 0.000 I3N C11 C . 0.000 I3N C12 C . 0.000 I3N C13 C . 0.000 I3N O14 O . 0.000 I3N O15 O . 0.000 I3N C16 C . 0.000 I3N C17 C . 0.000 I3N C18 C . 0.000 I3N C19 C . 0.000 I3N C20 C . 0.000 I3N C21 C . 0.000 I3N C22 C . 0.000 I3N C23 C . 0.000 I3N H11 H . 0.000 I3N H12 H . 0.000 I3N H13 H . 0.000 I3N H4 H . 0.000 I3N H7 H . 0.000 I3N H8 H . 0.000 I3N H171 H . 0.000 I3N H172 H . 0.000 I3N H23 H . 0.000 I3N H19 H . 0.000 I3N H22 H . 0.000 I3N H21 H . 0.000 I3N H161 H . 0.000 I3N H162 H . 0.000 I3N H163 H . 0.000 I3N H121 H . 0.000 I3N H122 H . 0.000 I3N HXT H . 0.000 I3N H20 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type I3N C1 O2 single I3N C1 H11 single I3N C1 H12 single I3N C1 H13 single I3N O2 C3 single I3N C3 C4 double I3N C3 C8 single I3N C4 C5 single I3N C4 H4 single I3N C5 C6 double I3N C5 C11 single I3N C6 C7 single I3N C6 N9 single I3N C7 C8 double I3N C7 H7 single I3N C8 H8 single I3N N9 C10 single I3N N9 C17 single I3N C10 C11 double I3N C10 C16 single I3N C11 C12 single I3N C12 C13 single I3N C12 H121 single I3N C12 H122 single I3N C13 O14 single I3N C13 O15 double I3N O14 HXT single I3N C16 H161 single I3N C16 H162 single I3N C16 H163 single I3N C17 C18 single I3N C17 H171 single I3N C17 H172 single I3N C18 C19 double I3N C18 C23 single I3N C19 C20 single I3N C19 H19 single I3N C20 C21 double I3N C20 H20 single I3N C21 C22 single I3N C21 H21 single I3N C22 C23 double I3N C22 H22 single I3N C23 H23 single # data_comp_I3P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge I3P C1 C . 0.000 I3P C2 C . 0.000 I3P C3 C . 0.000 I3P C4 C . 0.000 I3P C5 C . 0.000 I3P C6 C . 0.000 I3P O1 O . 0.000 I3P O2 O . 0.000 I3P O3 O . 0.000 I3P O4 O . 0.000 I3P O5 O . 0.000 I3P O6 O . 0.000 I3P P1 P . 0.000 I3P O11 O . 0.000 I3P O12 O . 0.000 I3P O13 O . 0.000 I3P P4 P . 0.000 I3P O41 O . 0.000 I3P O42 O . 0.000 I3P O43 O . 0.000 I3P P5 P . 0.000 I3P O51 O . 0.000 I3P O52 O . 0.000 I3P O53 O . 0.000 I3P H1 H . 0.000 I3P H2 H . 0.000 I3P H3 H . 0.000 I3P H4 H . 0.000 I3P H5 H . 0.000 I3P H6 H . 0.000 I3P HO2 H . 0.000 I3P HO3 H . 0.000 I3P HO6 H . 0.000 I3P HO12 H . 0.000 I3P HO13 H . 0.000 I3P HO42 H . 0.000 I3P HO43 H . 0.000 I3P HO52 H . 0.000 I3P HO53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type I3P C1 C2 single I3P C1 C6 single I3P C1 O1 single I3P C1 H1 single I3P C2 C3 single I3P C2 O2 single I3P C2 H2 single I3P C3 C4 single I3P C3 O3 single I3P C3 H3 single I3P C4 C5 single I3P C4 O4 single I3P C4 H4 single I3P C5 C6 single I3P C5 O5 single I3P C5 H5 single I3P C6 O6 single I3P C6 H6 single I3P O1 P1 single I3P O2 HO2 single I3P O3 HO3 single I3P O4 P4 single I3P O5 P5 single I3P O6 HO6 single I3P P1 O11 double I3P P1 O12 single I3P P1 O13 single I3P O12 HO12 single I3P O13 HO13 single I3P P4 O41 double I3P P4 O42 single I3P P4 O43 single I3P O42 HO42 single I3P O43 HO43 single I3P P5 O51 double I3P P5 O52 single I3P P5 O53 single I3P O52 HO52 single I3P O53 HO53 single # data_comp_I48 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge I48 N1 N . 1.000 I48 C2 C . 0.000 I48 C3 C . 0.000 I48 C4 C . 0.000 I48 C5 C . 0.000 I48 C6 C . 0.000 I48 NA1 N . 0.000 I48 CA2 C . 0.000 I48 CA3 C . 0.000 I48 OA4 O . 0.000 I48 C21 C . 0.000 I48 C22 C . 0.000 I48 C23 C . 0.000 I48 C24 C . 0.000 I48 C25 C . 0.000 I48 C26 C . 0.000 I48 C27 C . 0.000 I48 NB1 N . 0.000 I48 SB2 S . 0.000 I48 OBA O . 0.000 I48 OBB O . 0.000 I48 C31 C . 0.000 I48 C32 C . 0.000 I48 C33 C . 0.000 I48 C34 C . 0.000 I48 C35 C . 0.000 I48 C36 C . 0.000 I48 H1 H . 0.000 I48 H2 H . 0.000 I48 H3 H . 0.000 I48 H5 H . 0.000 I48 H6 H . 0.000 I48 HA1 H . 0.000 I48 HA21 H . 0.000 I48 HA22 H . 0.000 I48 HA31 H . 0.000 I48 HA32 H . 0.000 I48 H22 H . 0.000 I48 H24 H . 0.000 I48 H26 H . 0.000 I48 H271 H . 0.000 I48 H272 H . 0.000 I48 H273 H . 0.000 I48 HB1 H . 0.000 I48 H32 H . 0.000 I48 H33 H . 0.000 I48 H34 H . 0.000 I48 H35 H . 0.000 I48 H36 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type I48 N1 C2 single I48 N1 C6 double I48 N1 H1 single I48 C2 C3 double I48 C2 H2 single I48 C3 C4 single I48 C3 H3 single I48 C4 C5 double I48 C4 NA1 single I48 C5 C6 single I48 C5 H5 single I48 C6 H6 single I48 NA1 CA2 single I48 NA1 HA1 single I48 CA2 CA3 single I48 CA2 HA21 single I48 CA2 HA22 single I48 CA3 OA4 single I48 CA3 HA31 single I48 CA3 HA32 single I48 OA4 C21 single I48 C21 C22 double I48 C21 C26 single I48 C22 C23 single I48 C22 H22 single I48 C23 C24 double I48 C23 NB1 single I48 C24 C25 single I48 C24 H24 single I48 C25 C26 double I48 C25 C27 single I48 C26 H26 single I48 C27 H271 single I48 C27 H272 single I48 C27 H273 single I48 NB1 SB2 single I48 NB1 HB1 single I48 SB2 C31 single I48 SB2 OBA double I48 SB2 OBB double I48 C31 C32 double I48 C31 C36 single I48 C32 C33 single I48 C32 H32 single I48 C33 C34 double I48 C33 H33 single I48 C34 C35 single I48 C34 H34 single I48 C35 C36 double I48 C35 H35 single I48 C36 H36 single # data_comp_I4B # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge I4B C1 C . 0.000 I4B C2 C . 0.000 I4B C3 C . 0.000 I4B C4 C . 0.000 I4B C5 C . 0.000 I4B C6 C . 0.000 I4B 'C1'' C . 0.000 I4B 'C2'' C . 0.000 I4B 'C3'' C . 0.000 I4B 'C4'' C . 0.000 I4B H2 H . 0.000 I4B H3 H . 0.000 I4B H4 H . 0.000 I4B H5 H . 0.000 I4B H6 H . 0.000 I4B 'H1'1' H . 0.000 I4B 'H1'2' H . 0.000 I4B 'H2'' H . 0.000 I4B 'H3'1' H . 0.000 I4B 'H3'2' H . 0.000 I4B 'H3'3' H . 0.000 I4B 'H4'1' H . 0.000 I4B 'H4'2' H . 0.000 I4B 'H4'3' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type I4B C1 C2 double I4B C1 C6 single I4B C1 'C1'' single I4B C2 C3 single I4B C2 H2 single I4B C3 C4 double I4B C3 H3 single I4B C4 C5 single I4B C4 H4 single I4B C5 C6 double I4B C5 H5 single I4B C6 H6 single I4B 'C1'' 'C2'' single I4B 'C1'' 'H1'1' single I4B 'C1'' 'H1'2' single I4B 'C2'' 'C3'' single I4B 'C2'' 'C4'' single I4B 'C2'' 'H2'' single I4B 'C3'' 'H3'1' single I4B 'C3'' 'H3'2' single I4B 'C3'' 'H3'3' single I4B 'C4'' 'H4'1' single I4B 'C4'' 'H4'2' single I4B 'C4'' 'H4'3' single # data_comp_IA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IA C C . 0.000 IA C1 C . 0.000 IA C2 C . 0.000 IA C3 C . 0.000 IA C4 C . 0.000 IA C5 C . 0.000 IA C6 C . 0.000 IA C7 C . 0.000 IA C8 C . 0.000 IA C9 C . 0.000 IA C10 C . 0.000 IA C11 C . 0.000 IA C12 C . 0.000 IA N1 N . 0.000 IA N2 N . 0.000 IA C13 C . 0.000 IA C14 C . 0.000 IA C15 C . 0.000 IA C16 C . 0.000 IA C17 C . 0.000 IA C18 C . 0.000 IA C19 C . 0.000 IA N3 N . 0.000 IA N4 N . 0.000 IA N6 N . 0.000 IA N7 N . 1.000 IA C20 C . 0.000 IA C21 C . 0.000 IA C22 C . 0.000 IA C23 C . 0.000 IA C24 C . 0.000 IA I I . 0.000 IA H H . 0.000 IA H2 H . 0.000 IA H3 H . 0.000 IA H5 H . 0.000 IA H9 H . 0.000 IA H10 H . 0.000 IA H12 H . 0.000 IA HN1 H . 0.000 IA H16 H . 0.000 IA H17 H . 0.000 IA H19 H . 0.000 IA HN3 H . 0.000 IA HN7 H . 0.000 IA H201 H . 0.000 IA H202 H . 0.000 IA H211 H . 0.000 IA H212 H . 0.000 IA H221 H . 0.000 IA H222 H . 0.000 IA H231 H . 0.000 IA H232 H . 0.000 IA H241 H . 0.000 IA H242 H . 0.000 IA H243 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IA C C2 double IA C C4 single IA C H single IA C1 C3 double IA C1 C5 single IA C1 C6 single IA C2 C3 single IA C2 H2 single IA C3 H3 single IA C4 C5 double IA C4 I single IA C5 H5 single IA C6 N1 single IA C6 N2 double IA C7 C8 double IA C7 C12 single IA C7 N1 single IA C8 C9 single IA C8 N2 single IA C9 C10 double IA C9 H9 single IA C10 C11 single IA C10 H10 single IA C11 C12 double IA C11 C13 single IA C12 H12 single IA N1 HN1 single IA C13 N3 single IA C13 N4 double IA C14 C15 double IA C14 C19 single IA C14 N3 single IA C15 C16 single IA C15 N4 single IA C16 C17 double IA C16 H16 single IA C17 C18 single IA C17 H17 single IA C18 C19 double IA C18 N6 single IA C19 H19 single IA N3 HN3 single IA N6 C20 single IA N6 C23 single IA N7 C21 single IA N7 C22 single IA N7 C24 single IA N7 HN7 single IA C20 C21 single IA C20 H201 single IA C20 H202 single IA C21 H211 single IA C21 H212 single IA C22 C23 single IA C22 H221 single IA C22 H222 single IA C23 H231 single IA C23 H232 single IA C24 H241 single IA C24 H242 single IA C24 H243 single # data_comp_IAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IAS N N . 0.000 IAS CA C . 0.000 IAS C C . 0.000 IAS O O . 0.000 IAS CB C . 0.000 IAS CG C . 0.000 IAS OD1 O . 0.000 IAS OXT O . 0.000 IAS HN1 H . 0.000 IAS HN2 H . 0.000 IAS HA H . 0.000 IAS HB1 H . 0.000 IAS HB2 H . 0.000 IAS HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IAS N CA single IAS N HN1 single IAS N HN2 single IAS CA CB single IAS CA C single IAS CA HA single IAS C O double IAS C OXT single IAS CB CG single IAS CB HB1 single IAS CB HB2 single IAS CG OD1 double IAS OXT HXT single # data_comp_IB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IB CYT C . 0.000 IB C1 C . 0.000 IB C2 C . 0.000 IB C3 C . 0.000 IB C4 C . 0.000 IB C5 C . 0.000 IB O O . 0.000 IB C6 C . 0.000 IB C7 C . 0.000 IB C8 C . 0.000 IB C9 C . 0.000 IB C10 C . 0.000 IB C11 C . 0.000 IB C12 C . 0.000 IB N1 N . 0.000 IB N2 N . 0.000 IB C13 C . 0.000 IB C14 C . 0.000 IB C15 C . 0.000 IB C16 C . 0.000 IB C17 C . 0.000 IB C18 C . 0.000 IB C19 C . 0.000 IB N3 N . 0.000 IB N4 N . 0.000 IB N6 N . 0.000 IB N7 N . 1.000 IB C20 C . 0.000 IB C21 C . 0.000 IB C22 C . 0.000 IB C23 C . 0.000 IB C24 C . 0.000 IB I I . 0.000 IB CN2 C . 0.000 IB H2 H . 0.000 IB H3 H . 0.000 IB H5 H . 0.000 IB H9 H . 0.000 IB H10 H . 0.000 IB H12 H . 0.000 IB HN1 H . 0.000 IB H16 H . 0.000 IB H17 H . 0.000 IB H19 H . 0.000 IB HN3 H . 0.000 IB HN7 H . 0.000 IB H201 H . 0.000 IB H202 H . 0.000 IB H211 H . 0.000 IB H212 H . 0.000 IB H221 H . 0.000 IB H222 H . 0.000 IB H231 H . 0.000 IB H232 H . 0.000 IB H241 H . 0.000 IB H242 H . 0.000 IB H243 H . 0.000 IB HN21 H . 0.000 IB HN22 H . 0.000 IB HN23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IB CYT C2 double IB CYT C4 single IB CYT O single IB C1 C3 double IB C1 C5 single IB C1 C6 single IB C2 C3 single IB C2 H2 single IB C3 H3 single IB C4 C5 double IB C4 I single IB C5 H5 single IB O CN2 single IB C6 N1 single IB C6 N2 double IB C7 C8 double IB C7 C12 single IB C7 N1 single IB C8 C9 single IB C8 N2 single IB C9 C10 double IB C9 H9 single IB C10 C11 single IB C10 H10 single IB C11 C12 double IB C11 C13 single IB C12 H12 single IB N1 HN1 single IB C13 N3 single IB C13 N4 double IB C14 C15 double IB C14 C19 single IB C14 N3 single IB C15 C16 single IB C15 N4 single IB C16 C17 double IB C16 H16 single IB C17 C18 single IB C17 H17 single IB C18 C19 double IB C18 N6 single IB C19 H19 single IB N3 HN3 single IB N6 C20 single IB N6 C23 single IB N7 C21 single IB N7 C22 single IB N7 C24 single IB N7 HN7 single IB C20 C21 single IB C20 H201 single IB C20 H202 single IB C21 H211 single IB C21 H212 single IB C22 C23 single IB C22 H221 single IB C22 H222 single IB C23 H231 single IB C23 H232 single IB C24 H241 single IB C24 H242 single IB C24 H243 single IB CN2 HN21 single IB CN2 HN22 single IB CN2 HN23 single # data_comp_IB2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IB2 PA P . 0.000 IB2 O1A O . 0.000 IB2 O2A O . 0.000 IB2 C3A C . 0.000 IB2 PB P . 0.000 IB2 O1B O . 0.000 IB2 O2B O . 0.000 IB2 O3B O . 0.000 IB2 PG P . 0.000 IB2 O1G O . 0.000 IB2 S2G S . 0.000 IB2 O5* O . 0.000 IB2 C5* C . 0.000 IB2 C4* C . 0.000 IB2 O4* O . 0.000 IB2 C3* C . 0.000 IB2 O3* O . 0.000 IB2 C2* C . 0.000 IB2 O2* O . 0.000 IB2 C1* C . 0.000 IB2 'O5'' O . 0.000 IB2 'C5'' C . 0.000 IB2 'C4'' C . 0.000 IB2 'O4'' O . 0.000 IB2 'C3'' C . 0.000 IB2 'O3'' O . 0.000 IB2 'C2'' C . 0.000 IB2 'O2'' O . 0.000 IB2 'C1'' C . 0.000 IB2 N9 N . 0.000 IB2 C8 C . 0.000 IB2 N7 N . 0.000 IB2 C5 C . 0.000 IB2 C6 C . 0.000 IB2 N6 N . 0.000 IB2 N1 N . 0.000 IB2 C2 C . 0.000 IB2 N3 N . 0.000 IB2 C4 C . 0.000 IB2 AN9 N . 0.000 IB2 AC8 C . 0.000 IB2 AN7 N . 0.000 IB2 AC5 C . 0.000 IB2 AC6 C . 0.000 IB2 AN6 N . 0.000 IB2 AN1 N . 0.000 IB2 AC2 C . 0.000 IB2 AN3 N . 0.000 IB2 AC4 C . 0.000 IB2 HOA2 H . 0.000 IB2 H3A1 H . 0.000 IB2 H3A2 H . 0.000 IB2 HOB2 H . 0.000 IB2 HSG2 H . 0.000 IB2 H5*1 H . 0.000 IB2 H5*2 H . 0.000 IB2 H4* H . 0.000 IB2 H3* H . 0.000 IB2 HO3* H . 0.000 IB2 H2* H . 0.000 IB2 HO2* H . 0.000 IB2 H1* H . 0.000 IB2 'H5'1' H . 0.000 IB2 'H5'2' H . 0.000 IB2 'H4'' H . 0.000 IB2 'H3'' H . 0.000 IB2 'HO3'' H . 0.000 IB2 'H2'' H . 0.000 IB2 'HO2'' H . 0.000 IB2 'H1'' H . 0.000 IB2 H8 H . 0.000 IB2 HN61 H . 0.000 IB2 HN62 H . 0.000 IB2 H2 H . 0.000 IB2 AH8 H . 0.000 IB2 HNA1 H . 0.000 IB2 HNA2 H . 0.000 IB2 AH2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IB2 PA O1A double IB2 PA O2A single IB2 PA O5* single IB2 PA C3A single IB2 O2A HOA2 single IB2 C3A PB single IB2 C3A H3A1 single IB2 C3A H3A2 single IB2 PB O1B double IB2 PB O2B single IB2 PB O3B single IB2 O2B HOB2 single IB2 O3B PG single IB2 PG O1G double IB2 PG S2G single IB2 PG 'O5'' single IB2 S2G HSG2 single IB2 O5* C5* single IB2 C5* C4* single IB2 C5* H5*1 single IB2 C5* H5*2 single IB2 C4* O4* single IB2 C4* C3* single IB2 C4* H4* single IB2 O4* C1* single IB2 C3* O3* single IB2 C3* C2* single IB2 C3* H3* single IB2 O3* HO3* single IB2 C2* O2* single IB2 C2* C1* single IB2 C2* H2* single IB2 O2* HO2* single IB2 C1* AN9 single IB2 C1* H1* single IB2 'O5'' 'C5'' single IB2 'C5'' 'C4'' single IB2 'C5'' 'H5'1' single IB2 'C5'' 'H5'2' single IB2 'C4'' 'O4'' single IB2 'C4'' 'C3'' single IB2 'C4'' 'H4'' single IB2 'O4'' 'C1'' single IB2 'C3'' 'O3'' single IB2 'C3'' 'C2'' single IB2 'C3'' 'H3'' single IB2 'O3'' 'HO3'' single IB2 'C2'' 'O2'' single IB2 'C2'' 'C1'' single IB2 'C2'' 'H2'' single IB2 'O2'' 'HO2'' single IB2 'C1'' N9 single IB2 'C1'' 'H1'' single IB2 N9 C8 single IB2 N9 C4 single IB2 C8 N7 double IB2 C8 H8 single IB2 N7 C5 single IB2 C5 C6 single IB2 C5 C4 double IB2 C6 N6 single IB2 C6 N1 double IB2 N6 HN61 single IB2 N6 HN62 single IB2 N1 C2 single IB2 C2 N3 double IB2 C2 H2 single IB2 N3 C4 single IB2 AN9 AC4 single IB2 AN9 AC8 single IB2 AC8 AN7 double IB2 AC8 AH8 single IB2 AN7 AC5 single IB2 AC5 AC6 single IB2 AC5 AC4 double IB2 AC6 AN6 single IB2 AC6 AN1 double IB2 AN6 HNA1 single IB2 AN6 HNA2 single IB2 AN1 AC2 single IB2 AC2 AN3 double IB2 AC2 AH2 single IB2 AN3 AC4 single # data_comp_IBB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IBB C1 C . 0.000 IBB C2 C . 0.000 IBB C3 C . 0.000 IBB C4 C . 0.000 IBB C5 C . 0.000 IBB C6 C . 0.000 IBB C7 C . 0.000 IBB C8 C . 0.000 IBB C9 C . 0.000 IBB C10 C . 0.000 IBB C11 C . 0.000 IBB C12 C . 0.000 IBB C13 C . 0.000 IBB C14 C . 0.000 IBB C15 C . 0.000 IBB C16 C . 0.000 IBB C17 C . 0.000 IBB C18 C . 0.000 IBB C19 C . 0.000 IBB C20 C . 0.000 IBB C21 C . 0.000 IBB C22 C . 0.000 IBB C23 C . 0.000 IBB N1 N . 0.000 IBB N2 N . 0.000 IBB N3 N . 0.000 IBB N4 N . 0.000 IBB N5 N . 0.000 IBB N6 N . 0.000 IBB O1 O . 0.000 IBB H1 H . 0.000 IBB H21 H . 0.000 IBB H22 H . 0.000 IBB H31 H . 0.000 IBB H32 H . 0.000 IBB H5 H . 0.000 IBB H6 H . 0.000 IBB H9 H . 0.000 IBB H13 H . 0.000 IBB H14 H . 0.000 IBB H17 H . 0.000 IBB H18 H . 0.000 IBB H20 H . 0.000 IBB H_21 H . 0.000 IBB H23 H . 0.000 IBB HN1 H . 0.000 IBB HN2 H . 0.000 IBB HN3 H . 0.000 IBB HN6 H . 0.000 IBB HO1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IBB C1 C4 single IBB C1 N1 single IBB C1 N2 single IBB C1 H1 single IBB C2 C3 single IBB C2 N1 single IBB C2 H21 single IBB C2 H22 single IBB C3 N2 single IBB C3 H31 single IBB C3 H32 single IBB C4 C5 single IBB C4 C9 double IBB C5 C6 double IBB C5 H5 single IBB C6 C7 single IBB C6 H6 single IBB C7 C8 double IBB C7 N4 single IBB C8 C9 single IBB C8 N3 single IBB C9 H9 single IBB C10 C22 single IBB C10 N3 single IBB C10 N4 double IBB C11 C12 double IBB C11 C23 single IBB C11 N6 single IBB C12 C13 single IBB C12 N5 single IBB C13 C14 double IBB C13 H13 single IBB C14 C22 single IBB C14 H14 single IBB C15 C16 single IBB C15 N5 double IBB C15 N6 single IBB C16 C17 single IBB C16 C21 double IBB C17 C18 double IBB C17 H17 single IBB C18 C19 single IBB C18 H18 single IBB C19 C20 double IBB C19 O1 single IBB C20 C21 single IBB C20 H20 single IBB C21 H_21 single IBB C22 C23 double IBB C23 H23 single IBB N1 HN1 single IBB N2 HN2 single IBB N3 HN3 single IBB N6 HN6 single IBB O1 HO1 single # data_comp_IBR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IBR 'C'' C . 0.000 IBR 'O'' O . 0.000 IBR 'C1'' C . 0.000 IBR 'C2'' C . 0.000 IBR 'C3'' C . 0.000 IBR 'C4'' C . 0.000 IBR 'C5'' C . 0.000 IBR 'C6'' C . 0.000 IBR N N . 0.000 IBR C1 C . 0.000 IBR C2 C . 0.000 IBR O11 O . 0.000 IBR O12 O . 0.000 IBR C1E C . 0.000 IBR C2E C . 0.000 IBR BR BR . 0.000 IBR 'H'' H . 0.000 IBR 'H3'' H . 0.000 IBR 'H5'' H . 0.000 IBR 'H6'' H . 0.000 IBR HN1 H . 0.000 IBR HN2 H . 0.000 IBR H21 H . 0.000 IBR H22 H . 0.000 IBR HE11 H . 0.000 IBR HE12 H . 0.000 IBR HE21 H . 0.000 IBR HE22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IBR 'C'' 'O'' double IBR 'C'' 'C2'' single IBR 'C'' 'H'' single IBR 'C1'' 'C2'' double IBR 'C1'' 'C6'' single IBR 'C1'' C2 single IBR 'C2'' 'C3'' single IBR 'C3'' 'C4'' double IBR 'C3'' 'H3'' single IBR 'C4'' 'C5'' single IBR 'C4'' N single IBR 'C5'' 'C6'' double IBR 'C5'' 'H5'' single IBR 'C6'' 'H6'' single IBR N HN1 single IBR N HN2 single IBR C1 C2 single IBR C1 O11 single IBR C1 O12 double IBR C2 H21 single IBR C2 H22 single IBR O11 C2E single IBR C1E C2E single IBR C1E BR single IBR C1E HE11 single IBR C1E HE12 single IBR C2E HE21 single IBR C2E HE22 single # data_comp_IBZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IBZ S S . 0.000 IBZ C C . 0.000 IBZ C1 C . 0.000 IBZ C2 C . 0.000 IBZ C3 C . 0.000 IBZ C4 C . 0.000 IBZ C5 C . 0.000 IBZ C6 C . 0.000 IBZ I I . 0.000 IBZ H1 H . 0.000 IBZ H2 H . 0.000 IBZ H3 H . 0.000 IBZ H4 H . 0.000 IBZ H5 H . 0.000 IBZ H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IBZ S C single IBZ C C1 single IBZ C H1 single IBZ C H2 single IBZ C1 C2 double IBZ C1 C6 single IBZ C2 C3 single IBZ C2 I single IBZ C3 C4 double IBZ C3 H3 single IBZ C4 C5 single IBZ C4 H4 single IBZ C5 C6 double IBZ C5 H5 single IBZ C6 H6 single # data_comp_ICA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ICA C1 C . 0.000 ICA C2 C . 0.000 ICA C3 C . 0.000 ICA C4 C . 0.000 ICA C5 C . 0.000 ICA C6 C . 0.000 ICA O1 O . 0.000 ICA O2 O . 0.000 ICA O3 O . 0.000 ICA O4 O . 0.000 ICA O5 O . 0.000 ICA O6 O . 0.000 ICA O7 O . 0.000 ICA CA CA . 0.000 ICA H2 H . 0.000 ICA H3 H . 0.000 ICA HO2 H . 0.000 ICA HO4 H . 0.000 ICA HO6 H . 0.000 ICA H41 H . 0.000 ICA H42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ICA C1 O1 double ICA C1 O2 single ICA C1 C2 single ICA C2 C3 single ICA C2 O7 single ICA C2 H2 single ICA C3 C6 single ICA C3 C4 single ICA C3 H3 single ICA C4 C5 single ICA C4 H41 single ICA C4 H42 single ICA C5 O3 double ICA C5 O4 single ICA C6 O5 double ICA C6 O6 single ICA O2 HO2 single ICA O4 HO4 single ICA O6 HO6 single ICA O7 CA single # data_comp_ICI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ICI C1 C . 0.000 ICI C2 C . 0.000 ICI C3 C . 0.000 ICI C4 C . 0.000 ICI C5 C . 0.000 ICI C6 C . 0.000 ICI O1 O . 0.000 ICI O2 O . 0.000 ICI O3 O . 0.000 ICI O4 O . 0.000 ICI O5 O . 0.000 ICI O6 O . 0.000 ICI O7 O . 0.000 ICI H2 H . 0.000 ICI H3 H . 0.000 ICI HO2 H . 0.000 ICI HO4 H . 0.000 ICI HO6 H . 0.000 ICI HO7 H . 0.000 ICI H41 H . 0.000 ICI H42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ICI C1 O1 double ICI C1 O2 single ICI C1 C2 single ICI C2 C3 single ICI C2 O7 single ICI C2 H2 single ICI C3 C6 single ICI C3 C4 single ICI C3 H3 single ICI C4 C5 single ICI C4 H41 single ICI C4 H42 single ICI C5 O3 double ICI C5 O4 single ICI C6 O5 double ICI C6 O6 single ICI O2 HO2 single ICI O4 HO4 single ICI O6 HO6 single ICI O7 HO7 single # data_comp_ICL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ICL C1 C . 0.000 ICL O1 O . 0.000 ICL C2 C . 0.000 ICL C3 C . 0.000 ICL CL CL . 0.000 ICL C4 C . 0.000 ICL C5 C . 0.000 ICL C6 C . 0.000 ICL C7 C . 0.000 ICL N1 N . 0.000 ICL C8 C . 0.000 ICL O2 O . 0.000 ICL C9 C . 0.000 ICL C10 C . 0.000 ICL C11 C . 0.000 ICL C12 C . 0.000 ICL N2 N . 0.000 ICL C13 C . 0.000 ICL O3 O . 0.000 ICL O4 O . 0.000 ICL C14 C . 0.000 ICL C15 C . 0.000 ICL C16 C . 0.000 ICL C17 C . 0.000 ICL H1 H . 0.000 ICL H4 H . 0.000 ICL H5 H . 0.000 ICL H6 H . 0.000 ICL HN1 H . 0.000 ICL H9 H . 0.000 ICL H10 H . 0.000 ICL H111 H . 0.000 ICL H112 H . 0.000 ICL H113 H . 0.000 ICL H121 H . 0.000 ICL H122 H . 0.000 ICL H123 H . 0.000 ICL HN2 H . 0.000 ICL H151 H . 0.000 ICL H152 H . 0.000 ICL H153 H . 0.000 ICL H161 H . 0.000 ICL H162 H . 0.000 ICL H163 H . 0.000 ICL H171 H . 0.000 ICL H172 H . 0.000 ICL H173 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ICL C1 C2 single ICL C1 O1 double ICL C1 H1 single ICL C2 C3 double ICL C2 C7 single ICL C3 C4 single ICL C3 CL single ICL C4 C5 double ICL C4 H4 single ICL C5 C6 single ICL C5 H5 single ICL C6 C7 double ICL C6 H6 single ICL C7 N1 single ICL N1 C8 single ICL N1 HN1 single ICL C8 C9 single ICL C8 O2 double ICL C9 C10 single ICL C9 N2 single ICL C9 H9 single ICL C10 C11 single ICL C10 C12 single ICL C10 H10 single ICL C11 H111 single ICL C11 H112 single ICL C11 H113 single ICL C12 H121 single ICL C12 H122 single ICL C12 H123 single ICL N2 C13 single ICL N2 HN2 single ICL C13 O3 double ICL C13 O4 single ICL O4 C14 single ICL C14 C15 single ICL C14 C16 single ICL C14 C17 single ICL C15 H151 single ICL C15 H152 single ICL C15 H153 single ICL C16 H161 single ICL C16 H162 single ICL C16 H163 single ICL C17 H171 single ICL C17 H172 single ICL C17 H173 single # data_comp_ICU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ICU C1 C . 0.000 ICU O1 O . 0.000 ICU OXT O . 0.000 ICU C2 C . 0.000 ICU C3 C . 0.000 ICU C4 C . 0.000 ICU N1 N . 0.000 ICU C5 C . 0.000 ICU C6 C . 0.000 ICU C7 C . 0.000 ICU C8 C . 0.000 ICU O2 O . 0.000 ICU C9 C . 0.000 ICU O3 O . 0.000 ICU C10 C . 0.000 ICU C11 C . 0.000 ICU O4 O . 0.000 ICU O5 O . 0.000 ICU C12 C . 0.000 ICU HXT H . 0.000 ICU H3 H . 0.000 ICU HN11 H . 0.000 ICU HN12 H . 0.000 ICU H5 H . 0.000 ICU H6 H . 0.000 ICU H8 H . 0.000 ICU H101 H . 0.000 ICU H102 H . 0.000 ICU H103 H . 0.000 ICU H121 H . 0.000 ICU H122 H . 0.000 ICU H123 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ICU C1 C2 single ICU C1 O1 double ICU C1 OXT single ICU OXT HXT single ICU C2 C3 double ICU C2 C7 single ICU C3 C4 single ICU C3 H3 single ICU C4 C5 double ICU C4 N1 single ICU N1 HN11 single ICU N1 HN12 single ICU C5 C6 single ICU C5 H5 single ICU C6 C7 double ICU C6 H6 single ICU C7 C8 single ICU C8 O2 single ICU C8 C11 single ICU C8 H8 single ICU O2 C9 single ICU C9 O3 double ICU C9 C10 single ICU C10 H101 single ICU C10 H102 single ICU C10 H103 single ICU C11 O4 double ICU C11 O5 single ICU O5 C12 single ICU C12 H121 single ICU C12 H122 single ICU C12 H123 single # data_comp_ID2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ID2 C2 C . 0.000 ID2 C4 C . 0.000 ID2 C5 C . 0.000 ID2 C6 C . 0.000 ID2 O2 O . 0.000 ID2 O5* O . 0.000 ID2 C5* C . 0.000 ID2 C4* C . 0.000 ID2 O4* O . 0.000 ID2 C1* C . 0.000 ID2 N1 N . 0.000 ID2 N3 N . 0.000 ID2 O4 O . 0.000 ID2 I I . 0.000 ID2 C2* C . 0.000 ID2 C3* C . 0.000 ID2 O3* O . 0.000 ID2 H6 H . 0.000 ID2 HO5* H . 0.000 ID2 H5*1 H . 0.000 ID2 H5*2 H . 0.000 ID2 H4* H . 0.000 ID2 H1* H . 0.000 ID2 HN3 H . 0.000 ID2 H2*1 H . 0.000 ID2 H2*2 H . 0.000 ID2 H3* H . 0.000 ID2 HO3* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ID2 C2 O2 double ID2 C2 N1 single ID2 C2 N3 single ID2 C4 C5 single ID2 C4 N3 single ID2 C4 O4 double ID2 C5 C6 double ID2 C5 I single ID2 C6 N1 single ID2 C6 H6 single ID2 O5* C5* single ID2 O5* HO5* single ID2 C5* C4* single ID2 C5* H5*1 single ID2 C5* H5*2 single ID2 C4* O4* single ID2 C4* C3* single ID2 C4* H4* single ID2 O4* C1* single ID2 C1* N1 single ID2 C1* C2* single ID2 C1* H1* single ID2 N3 HN3 single ID2 C2* C3* single ID2 C2* H2*1 single ID2 C2* H2*2 single ID2 C3* O3* single ID2 C3* H3* single ID2 O3* HO3* single # data_comp_IDC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IDC C1A C . 0.000 IDC C2A C . 0.000 IDC C3A C . 0.000 IDC C4A C . 0.000 IDC C5A C . 0.000 IDC C6A C . 0.000 IDC O2A O . 0.000 IDC O3A O . 0.000 IDC O4A O . 0.000 IDC O5A O . 0.000 IDC O6A O . 0.000 IDC C1B C . 0.000 IDC C2B C . 0.000 IDC C3B C . 0.000 IDC C4B C . 0.000 IDC C5B C . 0.000 IDC C6B C . 0.000 IDC O2B O . 0.000 IDC O3B O . 0.000 IDC O4B O . 0.000 IDC N1B N . 0.000 IDC O6B O . 0.000 IDC N2B N . 0.000 IDC C7B C . 0.000 IDC C8B C . 0.000 IDC HC1A H . 0.000 IDC HC2A H . 0.000 IDC HO2A H . 0.000 IDC HC3A H . 0.000 IDC HO3A H . 0.000 IDC HC4A H . 0.000 IDC HO4A H . 0.000 IDC HC5A H . 0.000 IDC HCA1 H . 0.000 IDC HCA2 H . 0.000 IDC HO6A H . 0.000 IDC HC2B H . 0.000 IDC HO2B H . 0.000 IDC HC3B H . 0.000 IDC HO3B H . 0.000 IDC HC4B H . 0.000 IDC HC5B H . 0.000 IDC HCB1 H . 0.000 IDC HCB2 H . 0.000 IDC HO6B H . 0.000 IDC HC7B H . 0.000 IDC HC8B H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IDC C1A C2A single IDC C1A O5A single IDC C1A O4B single IDC C1A HC1A single IDC C2A C3A single IDC C2A O2A single IDC C2A HC2A single IDC C3A C4A single IDC C3A O3A single IDC C3A HC3A single IDC C4A C5A single IDC C4A O4A single IDC C4A HC4A single IDC C5A C6A single IDC C5A O5A single IDC C5A HC5A single IDC C6A O6A single IDC C6A HCA1 single IDC C6A HCA2 single IDC O2A HO2A single IDC O3A HO3A single IDC O4A HO4A single IDC O6A HO6A single IDC C1B C2B single IDC C1B N1B single IDC C1B N2B double IDC C2B C3B single IDC C2B O2B single IDC C2B HC2B single IDC C3B C4B single IDC C3B O3B single IDC C3B HC3B single IDC C4B C5B single IDC C4B O4B single IDC C4B HC4B single IDC C5B C6B single IDC C5B N1B single IDC C5B HC5B single IDC C6B O6B single IDC C6B HCB1 single IDC C6B HCB2 single IDC O2B HO2B single IDC O3B HO3B single IDC N1B C8B single IDC O6B HO6B single IDC N2B C7B single IDC C7B C8B double IDC C7B HC7B single IDC C8B HC8B single # data_comp_IDG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IDG C5 C . 0.000 IDG O5 O . 0.000 IDG C1 C . 0.000 IDG O1 O . 0.000 IDG C2 C . 0.000 IDG N2 N . 0.000 IDG C3 C . 0.000 IDG O3 O . 0.000 IDG C4 C . 0.000 IDG O4 O . 0.000 IDG C6 C . 0.000 IDG N6 N . 0.000 IDG H5 H . 0.000 IDG H1 H . 0.000 IDG HO1 H . 0.000 IDG H2 H . 0.000 IDG HN21 H . 0.000 IDG HN22 H . 0.000 IDG H3 H . 0.000 IDG HO3 H . 0.000 IDG H4 H . 0.000 IDG HO4 H . 0.000 IDG H61 H . 0.000 IDG H62 H . 0.000 IDG HN61 H . 0.000 IDG HN62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IDG C5 O5 single IDG C5 C4 single IDG C5 C6 single IDG C5 H5 single IDG O5 C1 single IDG C1 C2 single IDG C1 O1 single IDG C1 H1 single IDG O1 HO1 single IDG C2 N2 single IDG C2 C3 single IDG C2 H2 single IDG N2 HN21 single IDG N2 HN22 single IDG C3 O3 single IDG C3 C4 single IDG C3 H3 single IDG O3 HO3 single IDG C4 O4 single IDG C4 H4 single IDG O4 HO4 single IDG C6 N6 single IDG C6 H61 single IDG C6 H62 single IDG N6 HN61 single IDG N6 HN62 single # data_comp_IDM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IDM N1 N . 0.000 IDM C2 C . 0.000 IDM C3 C . 0.000 IDM C4A C . 0.000 IDM C4 C . 0.000 IDM C5 C . 0.000 IDM C6 C . 0.000 IDM C7 C . 0.000 IDM C7A C . 0.000 IDM HN1 H . 0.000 IDM H21 H . 0.000 IDM H22 H . 0.000 IDM H31 H . 0.000 IDM H32 H . 0.000 IDM H4 H . 0.000 IDM H5 H . 0.000 IDM H6 H . 0.000 IDM H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IDM N1 C2 single IDM N1 C7A single IDM N1 HN1 single IDM C2 C3 single IDM C2 H21 single IDM C2 H22 single IDM C3 C4A single IDM C3 H31 single IDM C3 H32 single IDM C4A C4 double IDM C4A C7A single IDM C4 C5 single IDM C4 H4 single IDM C5 C6 double IDM C5 H5 single IDM C6 C7 single IDM C6 H6 single IDM C7 C7A double IDM C7 H7 single # data_comp_IDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IDP PB P . 0.000 IDP O1B O . 0.000 IDP O2B O . 0.000 IDP O3B O . 0.000 IDP PA P . 0.000 IDP O1A O . 0.000 IDP O2A O . 0.000 IDP O3A O . 0.000 IDP O5* O . 0.000 IDP C5* C . 0.000 IDP C4* C . 0.000 IDP O4* O . 0.000 IDP C3* C . 0.000 IDP O3* O . 0.000 IDP C2* C . 0.000 IDP O2* O . 0.000 IDP C1* C . 0.000 IDP N9 N . 0.000 IDP C8 C . 0.000 IDP N7 N . 0.000 IDP C5 C . 0.000 IDP C6 C . 0.000 IDP O6 O . 0.000 IDP N1 N . 0.000 IDP C2 C . 0.000 IDP N3 N . 0.000 IDP C4 C . 0.000 IDP H2 H . 0.000 IDP H8 H . 0.000 IDP HN1 H . 0.000 IDP H1* H . 0.000 IDP H2* H . 0.000 IDP H3* H . 0.000 IDP H4* H . 0.000 IDP H5*1 H . 0.000 IDP H5*2 H . 0.000 IDP HO2* H . 0.000 IDP HO3* H . 0.000 IDP HOA2 H . 0.000 IDP HOB2 H . 0.000 IDP HOB3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IDP PB O1B double IDP PB O2B single IDP PB O3B single IDP PB O3A single IDP O2B HOB2 single IDP O3B HOB3 single IDP PA O1A double IDP PA O2A single IDP PA O3A single IDP PA O5* single IDP O2A HOA2 single IDP O5* C5* single IDP C5* C4* single IDP C5* H5*1 single IDP C5* H5*2 single IDP C4* O4* single IDP C4* C3* single IDP C4* H4* single IDP O4* C1* single IDP C3* O3* single IDP C3* C2* single IDP C3* H3* single IDP O3* HO3* single IDP C2* O2* single IDP C2* C1* single IDP C2* H2* single IDP O2* HO2* single IDP C1* N9 single IDP C1* H1* single IDP N9 C8 single IDP N9 C4 single IDP C8 N7 double IDP C8 H8 single IDP N7 C5 single IDP C5 C6 single IDP C5 C4 double IDP C6 O6 double IDP C6 N1 single IDP N1 C2 single IDP N1 HN1 single IDP C2 N3 double IDP C2 H2 single IDP N3 C4 single # data_comp_IDS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IDS C1 C . 0.000 IDS C2 C . 0.000 IDS C3 C . 0.000 IDS C4 C . 0.000 IDS C5 C . 0.000 IDS C6 C . 0.000 IDS O1 O . 0.000 IDS O2 O . 0.000 IDS O3 O . 0.000 IDS O4 O . 0.000 IDS O5 O . 0.000 IDS O61 O . 0.000 IDS O62 O . 0.000 IDS S S . 0.000 IDS O1S O . 0.000 IDS O2S O . 0.000 IDS O3S O . 0.000 IDS H1 H . 0.000 IDS H2 H . 0.000 IDS H3 H . 0.000 IDS H4 H . 0.000 IDS H5 H . 0.000 IDS HO1 H . 0.000 IDS HO3 H . 0.000 IDS HO4 H . 0.000 IDS HO6 H . 0.000 IDS HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IDS C1 C2 single IDS C1 O1 single IDS C1 O5 single IDS C1 H1 single IDS C2 C3 single IDS C2 O2 single IDS C2 H2 single IDS C3 C4 single IDS C3 O3 single IDS C3 H3 single IDS C4 C5 single IDS C4 O4 single IDS C4 H4 single IDS C5 C6 single IDS C5 O5 single IDS C5 H5 single IDS C6 O61 double IDS C6 O62 single IDS O1 HO1 single IDS O2 S single IDS O3 HO3 single IDS O4 HO4 single IDS O62 HO6 single IDS S O1S double IDS S O2S double IDS S O3S single IDS O3S HOS3 single # data_comp_IDU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IDU C1 C . 0.000 IDU C2 C . 0.000 IDU C3 C . 0.000 IDU C4 C . 0.000 IDU C5 C . 0.000 IDU C6 C . 0.000 IDU O2 O . 0.000 IDU O3 O . 0.000 IDU O5 O . 0.000 IDU O61 O . 0.000 IDU O62 O . 0.000 IDU S S . 0.000 IDU O1S O . 0.000 IDU O2S O . 0.000 IDU O3S O . 0.000 IDU H11 H . 0.000 IDU H12 H . 0.000 IDU H2 H . 0.000 IDU H3 H . 0.000 IDU H41 H . 0.000 IDU H42 H . 0.000 IDU H5 H . 0.000 IDU HO3 H . 0.000 IDU HO6 H . 0.000 IDU HOS3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IDU C1 C2 single IDU C1 O5 single IDU C1 H11 single IDU C1 H12 single IDU C2 C3 single IDU C2 O2 single IDU C2 H2 single IDU C3 C4 single IDU C3 O3 single IDU C3 H3 single IDU C4 C5 single IDU C4 H41 single IDU C4 H42 single IDU C5 C6 single IDU C5 O5 single IDU C5 H5 single IDU C6 O61 double IDU C6 O62 single IDU O2 S single IDU O3 HO3 single IDU O62 HO6 single IDU S O1S double IDU S O2S double IDU S O3S single IDU O3S HOS3 single # data_comp_IGL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IGL N N . 0.000 IGL CA C . 0.000 IGL C C . 0.000 IGL O O . 0.000 IGL OXT O . 0.000 IGL CB C . 0.000 IGL CG1 C . 0.000 IGL CG2 C . 0.000 IGL CD1 C . 0.000 IGL CE1 C . 0.000 IGL CH1 C . 0.000 IGL CH2 C . 0.000 IGL CE2 C . 0.000 IGL CD2 C . 0.000 IGL HN1 H . 0.000 IGL HN2 H . 0.000 IGL HA H . 0.000 IGL HXT H . 0.000 IGL HB H . 0.000 IGL HG11 H . 0.000 IGL HG12 H . 0.000 IGL HG21 H . 0.000 IGL HG22 H . 0.000 IGL HE1 H . 0.000 IGL HH1 H . 0.000 IGL HH2 H . 0.000 IGL HE2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IGL N CA single IGL N HN1 single IGL N HN2 single IGL CA CB single IGL CA C single IGL CA HA single IGL C O double IGL C OXT single IGL OXT HXT single IGL CB CG1 single IGL CB CG2 single IGL CB HB single IGL CG1 CD1 single IGL CG1 HG11 single IGL CG1 HG12 single IGL CG2 CD2 single IGL CG2 HG21 single IGL CG2 HG22 single IGL CD1 CE1 double IGL CD1 CD2 single IGL CE1 CH1 single IGL CE1 HE1 single IGL CH1 CH2 double IGL CH1 HH1 single IGL CH2 CE2 single IGL CH2 HH2 single IGL CE2 CD2 double IGL CE2 HE2 single # data_comp_IGP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IGP C1 C . 0.000 IGP P P . 0.000 IGP OP1 O . 0.000 IGP OP2 O . 0.000 IGP OP3 O . 0.000 IGP OP4 O . 0.000 IGP C2 C . 0.000 IGP O2 O . 0.000 IGP C3 C . 0.000 IGP O3 O . 0.000 IGP CG C . 0.000 IGP CD2 C . 0.000 IGP CE2 C . 0.000 IGP CE3 C . 0.000 IGP CD1 C . 0.000 IGP NE1 N . 0.000 IGP CZ2 C . 0.000 IGP CZ3 C . 0.000 IGP CH2 C . 0.000 IGP H11 H . 0.000 IGP H12 H . 0.000 IGP HOP1 H . 0.000 IGP HOP2 H . 0.000 IGP H2 H . 0.000 IGP HO2 H . 0.000 IGP H3 H . 0.000 IGP HO3 H . 0.000 IGP HE3 H . 0.000 IGP HD1 H . 0.000 IGP HN1 H . 0.000 IGP HZ2 H . 0.000 IGP HZ3 H . 0.000 IGP HH2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IGP C1 OP4 single IGP C1 C2 single IGP C1 H11 single IGP C1 H12 single IGP P OP1 single IGP P OP2 single IGP P OP3 double IGP P OP4 single IGP OP1 HOP1 single IGP OP2 HOP2 single IGP C2 O2 single IGP C2 C3 single IGP C2 H2 single IGP O2 HO2 single IGP C3 O3 single IGP C3 CG single IGP C3 H3 single IGP O3 HO3 single IGP CG CD2 single IGP CG CD1 double IGP CD2 CE2 double IGP CD2 CE3 single IGP CE2 NE1 single IGP CE2 CZ2 single IGP CE3 CZ3 double IGP CE3 HE3 single IGP CD1 NE1 single IGP CD1 HD1 single IGP NE1 HN1 single IGP CZ2 CH2 double IGP CZ2 HZ2 single IGP CZ3 CH2 single IGP CZ3 HZ3 single IGP CH2 HH2 single # data_comp_IGU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IGU P P . 0.000 IGU O1P O . 0.000 IGU O2P O . 0.000 IGU O5* O . 0.000 IGU C5* C . 0.000 IGU C4* C . 0.000 IGU O4* O . 0.000 IGU C1* C . 0.000 IGU N9 N . 0.000 IGU C4 C . 0.000 IGU N3 N . 0.000 IGU C6 C . 0.000 IGU N6 N . 0.000 IGU N1 N . 0.000 IGU C2 C . 0.000 IGU O2 O . 0.000 IGU C5 C . 0.000 IGU N7 N . 0.000 IGU C8 C . 0.000 IGU C2* C . 0.000 IGU C3* C . 0.000 IGU O3* O . 0.000 IGU PHO2 H . 0.000 IGU H5*1 H . 0.000 IGU H5*2 H . 0.000 IGU H4* H . 0.000 IGU H1* H . 0.000 IGU HN3 H . 0.000 IGU HN61 H . 0.000 IGU HN62 H . 0.000 IGU H8 H . 0.000 IGU H2*1 H . 0.000 IGU H2*2 H . 0.000 IGU H3* H . 0.000 IGU HO3* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IGU P O1P double IGU P O2P single IGU P O5* single IGU O2P PHO2 single IGU O5* C5* single IGU C5* C4* single IGU C5* H5*1 single IGU C5* H5*2 single IGU C4* O4* single IGU C4* C3* single IGU C4* H4* single IGU O4* C1* single IGU C1* N9 single IGU C1* C2* single IGU C1* H1* single IGU N9 C4 single IGU N9 C8 single IGU C4 N3 single IGU C4 C5 double IGU N3 C2 single IGU N3 HN3 single IGU C6 N6 single IGU C6 N1 double IGU C6 C5 single IGU N6 HN61 single IGU N6 HN62 single IGU N1 C2 single IGU C2 O2 double IGU C5 N7 single IGU N7 C8 double IGU C8 H8 single IGU C2* C3* single IGU C2* H2*1 single IGU C2* H2*2 single IGU C3* O3* single IGU C3* H3* single IGU O3* HO3* single # data_comp_IHB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IHB C1 C . 0.000 IHB C2 C . 0.000 IHB C3 C . 0.000 IHB I3 I . 0.000 IHB C4 C . 0.000 IHB O4 O . 0.000 IHB C5 C . 0.000 IHB C6 C . 0.000 IHB C7 C . 0.000 IHB O1 O . 0.000 IHB O2 O . 0.000 IHB H2 H . 0.000 IHB HO4 H . 0.000 IHB H5 H . 0.000 IHB H6 H . 0.000 IHB HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IHB C1 C2 double IHB C1 C6 single IHB C1 C7 single IHB C2 C3 single IHB C2 H2 single IHB C3 C4 double IHB C3 I3 single IHB C4 C5 single IHB C4 O4 single IHB O4 HO4 single IHB C5 C6 double IHB C5 H5 single IHB C6 H6 single IHB C7 O1 double IHB C7 O2 single IHB O2 HO2 single # data_comp_IHN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IHN C1 C . 0.000 IHN O1 O . 0.000 IHN O2 O . 0.000 IHN C2 C . 0.000 IHN C3 C . 0.000 IHN O3 O . 0.000 IHN C4 C . 0.000 IHN N5 N . 0.000 IHN C6 C . 0.000 IHN O6 O . 0.000 IHN C7 C . 0.000 IHN N8 N . 0.000 IHN C9 C . 0.000 IHN O9 O . 0.000 IHN C10 C . 0.000 IHN C11 C . 0.000 IHN O11 O . 0.000 IHN C12 C . 0.000 IHN C13 C . 0.000 IHN N14 N . 0.000 IHN C15 C . 0.000 IHN O15 O . 0.000 IHN C16 C . 0.000 IHN N17 N . 0.000 IHN C18 C . 0.000 IHN O18 O . 0.000 IHN C19 C . 0.000 IHN N20 N . 0.000 IHN C21 C . 0.000 IHN O21 O . 0.000 IHN C22 C . 0.000 IHN C23 C . 0.000 IHN C24 C . 0.000 IHN C25 C . 0.000 IHN C26 C . 0.000 IHN C27 C . 0.000 IHN C28 C . 0.000 IHN C29 C . 0.000 IHN C30 C . 0.000 IHN C31 C . 0.000 IHN C32 C . 0.000 IHN C33 C . 0.000 IHN C34 C . 0.000 IHN C35 C . 0.000 IHN C36 C . 0.000 IHN C37 C . 0.000 IHN C38 C . 0.000 IHN C39 C . 0.000 IHN HO2 H . 0.000 IHN H21 H . 0.000 IHN H22 H . 0.000 IHN H3 H . 0.000 IHN HO3 H . 0.000 IHN H4 H . 0.000 IHN HN5 H . 0.000 IHN H7 H . 0.000 IHN HN8 H . 0.000 IHN H101 H . 0.000 IHN H102 H . 0.000 IHN H11 H . 0.000 IHN HO1 H . 0.000 IHN H12 H . 0.000 IHN H131 H . 0.000 IHN H132 H . 0.000 IHN HN4 H . 0.000 IHN H16 H . 0.000 IHN HN7 H . 0.000 IHN H19 H . 0.000 IHN HN2 H . 0.000 IHN H221 H . 0.000 IHN H222 H . 0.000 IHN H23 H . 0.000 IHN H241 H . 0.000 IHN H242 H . 0.000 IHN H243 H . 0.000 IHN H251 H . 0.000 IHN H252 H . 0.000 IHN H26 H . 0.000 IHN H271 H . 0.000 IHN H272 H . 0.000 IHN H273 H . 0.000 IHN H281 H . 0.000 IHN H282 H . 0.000 IHN H283 H . 0.000 IHN H291 H . 0.000 IHN H292 H . 0.000 IHN H293 H . 0.000 IHN H30 H . 0.000 IHN H311 H . 0.000 IHN H312 H . 0.000 IHN H313 H . 0.000 IHN H321 H . 0.000 IHN H322 H . 0.000 IHN H323 H . 0.000 IHN H33 H . 0.000 IHN H341 H . 0.000 IHN H342 H . 0.000 IHN H343 H . 0.000 IHN H351 H . 0.000 IHN H352 H . 0.000 IHN H353 H . 0.000 IHN H36 H . 0.000 IHN H371 H . 0.000 IHN H372 H . 0.000 IHN H373 H . 0.000 IHN H381 H . 0.000 IHN H382 H . 0.000 IHN H383 H . 0.000 IHN H391 H . 0.000 IHN H392 H . 0.000 IHN H393 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IHN C1 C2 single IHN C1 O1 double IHN C1 O2 single IHN O2 HO2 single IHN C2 C3 single IHN C2 H21 single IHN C2 H22 single IHN C3 C4 single IHN C3 O3 single IHN C3 H3 single IHN O3 HO3 single IHN C4 N5 single IHN C4 C25 single IHN C4 H4 single IHN N5 C6 single IHN N5 HN5 single IHN C6 C7 single IHN C6 O6 double IHN C7 N8 single IHN C7 C29 single IHN C7 H7 single IHN N8 C9 single IHN N8 HN8 single IHN C9 C10 single IHN C9 O9 double IHN C10 C11 single IHN C10 H101 single IHN C10 H102 single IHN C11 C12 single IHN C11 O11 single IHN C11 H11 single IHN O11 HO1 single IHN C12 C13 single IHN C12 N14 single IHN C12 H12 single IHN C13 C30 single IHN C13 H131 single IHN C13 H132 single IHN N14 C15 single IHN N14 HN4 single IHN C15 C16 single IHN C15 O15 double IHN C16 C33 single IHN C16 N17 single IHN C16 H16 single IHN N17 C18 single IHN N17 HN7 single IHN C18 C19 single IHN C18 O18 double IHN C19 C36 single IHN C19 N20 single IHN C19 H19 single IHN N20 C21 single IHN N20 HN2 single IHN C21 C22 single IHN C21 O21 double IHN C22 C23 single IHN C22 H221 single IHN C22 H222 single IHN C23 C24 single IHN C23 C39 single IHN C23 H23 single IHN C24 H241 single IHN C24 H242 single IHN C24 H243 single IHN C25 C26 single IHN C25 H251 single IHN C25 H252 single IHN C26 C27 single IHN C26 C28 single IHN C26 H26 single IHN C27 H271 single IHN C27 H272 single IHN C27 H273 single IHN C28 H281 single IHN C28 H282 single IHN C28 H283 single IHN C29 H291 single IHN C29 H292 single IHN C29 H293 single IHN C30 C31 single IHN C30 C32 single IHN C30 H30 single IHN C31 H311 single IHN C31 H312 single IHN C31 H313 single IHN C32 H321 single IHN C32 H322 single IHN C32 H323 single IHN C33 C34 single IHN C33 C35 single IHN C33 H33 single IHN C34 H341 single IHN C34 H342 single IHN C34 H343 single IHN C35 H351 single IHN C35 H352 single IHN C35 H353 single IHN C36 C37 single IHN C36 C38 single IHN C36 H36 single IHN C37 H371 single IHN C37 H372 single IHN C37 H373 single IHN C38 H381 single IHN C38 H382 single IHN C38 H383 single IHN C39 H391 single IHN C39 H392 single IHN C39 H393 single # data_comp_IHP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IHP C1 C . 0.000 IHP C2 C . 0.000 IHP C3 C . 0.000 IHP C4 C . 0.000 IHP C5 C . 0.000 IHP C6 C . 0.000 IHP O11 O . 0.000 IHP P1 P . 0.000 IHP O21 O . 0.000 IHP O31 O . 0.000 IHP O41 O . 0.000 IHP O12 O . 0.000 IHP P2 P . 0.000 IHP O22 O . 0.000 IHP O32 O . 0.000 IHP O42 O . 0.000 IHP O13 O . 0.000 IHP P3 P . 0.000 IHP O23 O . 0.000 IHP O33 O . 0.000 IHP O43 O . 0.000 IHP O14 O . 0.000 IHP P4 P . 0.000 IHP O24 O . 0.000 IHP O34 O . 0.000 IHP O44 O . 0.000 IHP O15 O . 0.000 IHP P5 P . 0.000 IHP O25 O . 0.000 IHP O35 O . 0.000 IHP O45 O . 0.000 IHP O16 O . 0.000 IHP P6 P . 0.000 IHP O26 O . 0.000 IHP O36 O . 0.000 IHP O46 O . 0.000 IHP H1 H . 0.000 IHP H2 H . 0.000 IHP H3 H . 0.000 IHP H4 H . 0.000 IHP H5 H . 0.000 IHP H6 H . 0.000 IHP H31 H . 0.000 IHP H41 H . 0.000 IHP H32 H . 0.000 IHP H42 H . 0.000 IHP H33 H . 0.000 IHP H43 H . 0.000 IHP H34 H . 0.000 IHP H44 H . 0.000 IHP H35 H . 0.000 IHP H45 H . 0.000 IHP H36 H . 0.000 IHP H46 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IHP C1 C2 single IHP C1 C6 single IHP C1 O11 single IHP C1 H1 single IHP C2 C3 single IHP C2 O12 single IHP C2 H2 single IHP C3 C4 single IHP C3 O13 single IHP C3 H3 single IHP C4 C5 single IHP C4 O14 single IHP C4 H4 single IHP C5 C6 single IHP C5 O15 single IHP C5 H5 single IHP C6 O16 single IHP C6 H6 single IHP O11 P1 single IHP P1 O21 double IHP P1 O31 single IHP P1 O41 single IHP O31 H31 single IHP O41 H41 single IHP O12 P2 single IHP P2 O22 double IHP P2 O32 single IHP P2 O42 single IHP O32 H32 single IHP O42 H42 single IHP O13 P3 single IHP P3 O23 double IHP P3 O33 single IHP P3 O43 single IHP O33 H33 single IHP O43 H43 single IHP O14 P4 single IHP P4 O24 double IHP P4 O34 single IHP P4 O44 single IHP O34 H34 single IHP O44 H44 single IHP O15 P5 single IHP P5 O25 double IHP P5 O35 single IHP P5 O45 single IHP O35 H35 single IHP O45 H45 single IHP O16 P6 single IHP P6 O26 double IHP P6 O36 single IHP P6 O46 single IHP O36 H36 single IHP O46 H46 single # data_comp_IIC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IIC C1 C . 0.000 IIC N2 N . 0.000 IIC CA2 C . 0.000 IIC C2 C . 0.000 IIC O2 O . 0.000 IIC N3 N . 0.000 IIC CA1 C . 0.000 IIC N1 N . 0.000 IIC CB1 C . 0.000 IIC OG1 O . 0.000 IIC CA3 C . 0.000 IIC C3 C . 0.000 IIC O3 O . 0.000 IIC CB2 C . 0.000 IIC CG2 C . 0.000 IIC ND1 N . 0.000 IIC CE1 C . 0.000 IIC NE2 N . 0.000 IIC CD2 C . 0.000 IIC H1 H . 0.000 IIC HA1 H . 0.000 IIC HN11 H . 0.000 IIC HN12 H . 0.000 IIC HB11 H . 0.000 IIC HB12 H . 0.000 IIC HOG H . 0.000 IIC HA31 H . 0.000 IIC HA32 H . 0.000 IIC H31 H . 0.000 IIC H32 H . 0.000 IIC HO3 H . 0.000 IIC HB21 H . 0.000 IIC HB22 H . 0.000 IIC HND H . 0.000 IIC HE1 H . 0.000 IIC HD2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IIC C1 N2 single IIC C1 N3 single IIC C1 CA1 single IIC C1 H1 single IIC N2 CA2 double IIC CA2 CB2 single IIC CA2 C2 single IIC C2 N3 single IIC C2 O2 double IIC N3 CA3 single IIC CA1 N1 single IIC CA1 CB1 single IIC CA1 HA1 single IIC N1 HN11 single IIC N1 HN12 single IIC CB1 OG1 single IIC CB1 HB11 single IIC CB1 HB12 single IIC OG1 HOG single IIC CA3 C3 single IIC CA3 HA31 single IIC CA3 HA32 single IIC C3 O3 single IIC C3 H31 single IIC C3 H32 single IIC O3 HO3 single IIC CB2 CG2 single IIC CB2 HB21 single IIC CB2 HB22 single IIC CG2 ND1 single IIC CG2 CD2 double IIC ND1 CE1 single IIC ND1 HND single IIC CE1 NE2 double IIC CE1 HE1 single IIC NE2 CD2 single IIC CD2 HD2 single # data_comp_IIL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IIL N N . 0.000 IIL CA C . 0.000 IIL C C . 0.000 IIL O O . 0.000 IIL CB C . 0.000 IIL CG2 C . 0.000 IIL CG1 C . 0.000 IIL CD1 C . 0.000 IIL OXT O . 0.000 IIL H H . 0.000 IIL HN2 H . 0.000 IIL HA H . 0.000 IIL HB H . 0.000 IIL HG21 H . 0.000 IIL HG22 H . 0.000 IIL HG23 H . 0.000 IIL HG11 H . 0.000 IIL HG12 H . 0.000 IIL HD11 H . 0.000 IIL HD12 H . 0.000 IIL HD13 H . 0.000 IIL HXT H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IIL N CA single IIL N H single IIL N HN2 single IIL CA CB single IIL CA C single IIL CA HA single IIL C O double IIL C OXT single IIL CB CG2 single IIL CB CG1 single IIL CB HB single IIL CG2 HG21 single IIL CG2 HG22 single IIL CG2 HG23 single IIL CG1 CD1 single IIL CG1 HG11 single IIL CG1 HG12 single IIL CD1 HD11 single IIL CD1 HD12 single IIL CD1 HD13 single IIL OXT HXT single # data_comp_IIN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IIN C1 C . 0.000 IIN O1 O . 0.000 IIN N2 N . 0.000 IIN C3 C . 0.000 IIN C3A C . 0.000 IIN C4 C . 0.000 IIN C5 C . 0.000 IIN C6 C . 0.000 IIN C7 C . 0.000 IIN C7A C . 0.000 IIN CM2 C . 0.000 IIN N3 N . 0.000 IIN 'C1'' C . 0.000 IIN 'C2'' C . 0.000 IIN 'C3'' C . 0.000 IIN 'C4'' C . 0.000 IIN 'C5'' C . 0.000 IIN 'C6'' C . 0.000 IIN H4 H . 0.000 IIN H5 H . 0.000 IIN H6 H . 0.000 IIN H7 H . 0.000 IIN HM21 H . 0.000 IIN HM22 H . 0.000 IIN HM23 H . 0.000 IIN HN31 H . 0.000 IIN HN32 H . 0.000 IIN 'H2'' H . 0.000 IIN 'H3'' H . 0.000 IIN 'H4'' H . 0.000 IIN 'H5'' H . 0.000 IIN 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IIN C1 N2 single IIN C1 C7A single IIN C1 O1 double IIN N2 C3 single IIN N2 CM2 single IIN C3 C3A single IIN C3 'C1'' single IIN C3 N3 single IIN C3A C4 double IIN C3A C7A single IIN C4 C5 single IIN C4 H4 single IIN C5 C6 double IIN C5 H5 single IIN C6 C7 single IIN C6 H6 single IIN C7 C7A double IIN C7 H7 single IIN CM2 HM21 single IIN CM2 HM22 single IIN CM2 HM23 single IIN N3 HN31 single IIN N3 HN32 single IIN 'C1'' 'C2'' double IIN 'C1'' 'C6'' single IIN 'C2'' 'C3'' single IIN 'C2'' 'H2'' single IIN 'C3'' 'C4'' double IIN 'C3'' 'H3'' single IIN 'C4'' 'C5'' single IIN 'C4'' 'H4'' single IIN 'C5'' 'C6'' double IIN 'C5'' 'H5'' single IIN 'C6'' 'H6'' single # data_comp_IIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IIP C C . 0.000 IIP C1 C . 0.000 IIP C2 C . 0.000 IIP C3 C . 0.000 IIP C4 C . 0.000 IIP C5 C . 0.000 IIP C6 C . 0.000 IIP C8 C . 0.000 IIP C9 C . 0.000 IIP C10 C . 0.000 IIP C11 C . 0.000 IIP C12 C . 0.000 IIP C13 C . 0.000 IIP C14 C . 0.000 IIP C15 C . 0.000 IIP C16 C . 0.000 IIP C18 C . 0.000 IIP C19 C . 0.000 IIP C20 C . 0.000 IIP C21 C . 0.000 IIP C22 C . 0.000 IIP C23 C . 0.000 IIP C24 C . 0.000 IIP C25 C . 0.000 IIP C26 C . 0.000 IIP C27 C . 0.000 IIP C28 C . 0.000 IIP C29 C . 0.000 IIP C30 C . 0.000 IIP C31 C . 0.000 IIP O1 O . 0.000 IIP O2 O . 0.000 IIP O3 O . 0.000 IIP O4 O . 0.000 IIP O5 O . 0.000 IIP N N . 0.000 IIP N1 N . 0.000 IIP N2 N . 0.000 IIP N3 N . 0.000 IIP N4 N . 0.000 IIP N5 N . 0.000 IIP N6 N . 0.000 IIP N7 N . 1.000 IIP N8 N . 0.000 IIP N9 N . 0.000 IIP N10 N . 0.000 IIP N11 N . 0.000 IIP H1 H . 0.000 IIP H2 H . 0.000 IIP H31 H . 0.000 IIP H32 H . 0.000 IIP H33 H . 0.000 IIP H8 H . 0.000 IIP H91 H . 0.000 IIP H92 H . 0.000 IIP H93 H . 0.000 IIP H13 H . 0.000 IIP H14 H . 0.000 IIP H151 H . 0.000 IIP H152 H . 0.000 IIP H153 H . 0.000 IIP H181 H . 0.000 IIP H182 H . 0.000 IIP H191 H . 0.000 IIP H192 H . 0.000 IIP H201 H . 0.000 IIP H202 H . 0.000 IIP H211 H . 0.000 IIP H212 H . 0.000 IIP H213 H . 0.000 IIP H221 H . 0.000 IIP H222 H . 0.000 IIP H223 H . 0.000 IIP H26 H . 0.000 IIP H27 H . 0.000 IIP H281 H . 0.000 IIP H282 H . 0.000 IIP H283 H . 0.000 IIP H291 H . 0.000 IIP H292 H . 0.000 IIP H301 H . 0.000 IIP H302 H . 0.000 IIP HN1 H . 0.000 IIP HN4 H . 0.000 IIP HN6 H . 0.000 IIP HN7 H . 0.000 IIP HN8 H . 0.000 IIP H11 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IIP C N8 single IIP C C2 double IIP C N2 single IIP C1 C10 double IIP C1 C6 single IIP C1 H1 single IIP C2 N single IIP C2 H2 single IIP C3 N single IIP C3 H31 single IIP C3 H32 single IIP C3 H33 single IIP C4 N single IIP C4 N2 double IIP C4 C5 single IIP C5 O1 double IIP C5 N1 single IIP C6 N1 single IIP C6 C8 double IIP C8 N3 single IIP C8 H8 single IIP C9 N3 single IIP C9 H91 single IIP C9 H92 single IIP C9 H93 single IIP C10 N3 single IIP C10 C11 single IIP C11 O2 double IIP C11 N4 single IIP C12 N4 single IIP C12 C13 single IIP C12 C14 double IIP C13 C16 double IIP C13 H13 single IIP C14 N5 single IIP C14 H14 single IIP C15 N5 single IIP C15 H151 single IIP C15 H152 single IIP C15 H153 single IIP C16 N5 single IIP C16 C23 single IIP C18 N6 single IIP C18 C19 single IIP C18 H181 single IIP C18 H182 single IIP C19 C20 single IIP C19 H191 single IIP C19 H192 single IIP C20 N7 single IIP C20 H201 single IIP C20 H202 single IIP C21 N7 single IIP C21 H211 single IIP C21 H212 single IIP C21 H213 single IIP C22 N7 single IIP C22 H221 single IIP C22 H222 single IIP C22 H223 single IIP C23 O3 double IIP C23 N11 single IIP C24 O4 double IIP C24 C25 single IIP C24 N8 single IIP C25 N9 single IIP C25 N10 double IIP C26 N10 single IIP C26 C27 double IIP C26 H26 single IIP C27 N9 single IIP C27 H27 single IIP C28 N9 single IIP C28 H281 single IIP C28 H282 single IIP C28 H283 single IIP C29 N11 single IIP C29 C30 single IIP C29 H291 single IIP C29 H292 single IIP C30 C31 single IIP C30 H301 single IIP C30 H302 single IIP C31 O5 double IIP C31 N6 single IIP N1 HN1 single IIP N4 HN4 single IIP N6 HN6 single IIP N7 HN7 single IIP N8 HN8 single IIP N11 H11 single # data_comp_IK2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IK2 N1 N . 0.000 IK2 C2 C . 0.000 IK2 C2A C . 0.000 IK2 C3 C . 0.000 IK2 O3 O . 0.000 IK2 C4 C . 0.000 IK2 C4A C . 0.000 IK2 N4A N . 0.000 IK2 OX O . 0.000 IK2 'C1'' C . 0.000 IK2 'C2'' C . 0.000 IK2 'O1'' O . 0.000 IK2 'O2'' O . 0.000 IK2 C5 C . 0.000 IK2 C6 C . 0.000 IK2 C5A C . 0.000 IK2 O4P O . 0.000 IK2 P P . 0.000 IK2 O1P O . 0.000 IK2 O2P O . 0.000 IK2 O3P O . 0.000 IK2 H2A1 H . 0.000 IK2 H2A2 H . 0.000 IK2 H2A3 H . 0.000 IK2 HO3 H . 0.000 IK2 H4A1 H . 0.000 IK2 H4A2 H . 0.000 IK2 HNA H . 0.000 IK2 'H1'1' H . 0.000 IK2 'H1'2' H . 0.000 IK2 HO2 H . 0.000 IK2 H5A1 H . 0.000 IK2 H5A2 H . 0.000 IK2 H6 H . 0.000 IK2 HOP2 H . 0.000 IK2 HOP3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IK2 N1 C2 double IK2 N1 C6 single IK2 C2 C2A single IK2 C2 C3 single IK2 C2A H2A1 single IK2 C2A H2A2 single IK2 C2A H2A3 single IK2 C3 O3 single IK2 C3 C4 double IK2 O3 HO3 single IK2 C4 C4A single IK2 C4 C5 single IK2 C4A N4A single IK2 C4A H4A1 single IK2 C4A H4A2 single IK2 N4A OX single IK2 N4A HNA single IK2 OX 'C1'' single IK2 'C1'' 'C2'' single IK2 'C1'' 'H1'1' single IK2 'C1'' 'H1'2' single IK2 'C2'' 'O1'' double IK2 'C2'' 'O2'' single IK2 'O2'' HO2 single IK2 C5 C6 double IK2 C5 C5A single IK2 C6 H6 single IK2 C5A O4P single IK2 C5A H5A1 single IK2 C5A H5A2 single IK2 O4P P single IK2 P O1P double IK2 P O2P single IK2 P O3P single IK2 O2P HOP2 single IK2 O3P HOP3 single # data_comp_IKT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IKT C1 C . 0.000 IKT O1 O . 0.000 IKT O2 O . 0.000 IKT C2 C . 0.000 IKT C3 C . 0.000 IKT C4 C . 0.000 IKT C5 C . 0.000 IKT C6 C . 0.000 IKT C7 C . 0.000 IKT C8 C . 0.000 IKT C9 C . 0.000 IKT O3 O . 0.000 IKT O4 O . 0.000 IKT 'C1'' C . 0.000 IKT 'C2'' C . 0.000 IKT 'N1'' N . 0.000 IKT HO2 H . 0.000 IKT H21 H . 0.000 IKT H22 H . 0.000 IKT H3 H . 0.000 IKT H41 H . 0.000 IKT H42 H . 0.000 IKT H51 H . 0.000 IKT H52 H . 0.000 IKT H61 H . 0.000 IKT H62 H . 0.000 IKT H71 H . 0.000 IKT H72 H . 0.000 IKT H81 H . 0.000 IKT H82 H . 0.000 IKT HO4 H . 0.000 IKT 'H1'' H . 0.000 IKT 'H2'1' H . 0.000 IKT 'H2'2' H . 0.000 IKT 'H2'3' H . 0.000 IKT HN11 H . 0.000 IKT HN12 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IKT C1 C2 single IKT C1 O1 double IKT C1 O2 single IKT O2 HO2 single IKT C2 C3 single IKT C2 H21 single IKT C2 H22 single IKT C3 C4 single IKT C3 'C1'' single IKT C3 H3 single IKT C4 C5 single IKT C4 H41 single IKT C4 H42 single IKT C5 C6 single IKT C5 H51 single IKT C5 H52 single IKT C6 C7 single IKT C6 H61 single IKT C6 H62 single IKT C7 C8 single IKT C7 H71 single IKT C7 H72 single IKT C8 C9 single IKT C8 H81 single IKT C8 H82 single IKT C9 O3 double IKT C9 O4 single IKT O4 HO4 single IKT 'C1'' 'C2'' single IKT 'C1'' 'N1'' single IKT 'C1'' 'H1'' single IKT 'C2'' 'H2'1' single IKT 'C2'' 'H2'2' single IKT 'C2'' 'H2'3' single IKT 'N1'' HN11 single IKT 'N1'' HN12 single # data_comp_IM1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IM1 C1 C . 0.000 IM1 C2 C . 0.000 IM1 C3 C . 0.000 IM1 C4 C . 0.000 IM1 O5 O . 0.000 IM1 C6 C . 0.000 IM1 O7 O . 0.000 IM1 N8 N . 0.000 IM1 C9 C . 0.000 IM1 C10 C . 0.000 IM1 C11 C . 0.000 IM1 C12 C . 0.000 IM1 C13 C . 0.000 IM1 C14 C . 0.000 IM1 C15 C . 0.000 IM1 C16 C . 0.000 IM1 C17 C . 0.000 IM1 O18 O . 0.000 IM1 C19 C . 0.000 IM1 C20 C . 0.000 IM1 C21 C . 0.000 IM1 C22 C . 0.000 IM1 C23 C . 0.000 IM1 C24 C . 0.000 IM1 C25 C . 0.000 IM1 C26 C . 0.000 IM1 C27 C . 0.000 IM1 C28 C . 0.000 IM1 O29 O . 0.000 IM1 N30 N . 0.000 IM1 C31 C . 0.000 IM1 C32 C . 0.000 IM1 C33 C . 0.000 IM1 C34 C . 0.000 IM1 C35 C . 0.000 IM1 N36 N . 0.000 IM1 C37 C . 0.000 IM1 C38 C . 0.000 IM1 N39 N . 0.000 IM1 H1 H . 0.000 IM1 H2 H . 0.000 IM1 H3 H . 0.000 IM1 H4 H . 0.000 IM1 H5 H . 0.000 IM1 H6 H . 0.000 IM1 H7 H . 0.000 IM1 H8 H . 0.000 IM1 H9 H . 0.000 IM1 H10 H . 0.000 IM1 H11 H . 0.000 IM1 H12 H . 0.000 IM1 H13 H . 0.000 IM1 H14 H . 0.000 IM1 H15 H . 0.000 IM1 H16 H . 0.000 IM1 H17 H . 0.000 IM1 H18 H . 0.000 IM1 H19 H . 0.000 IM1 H20 H . 0.000 IM1 H21 H . 0.000 IM1 H22 H . 0.000 IM1 H23 H . 0.000 IM1 H24 H . 0.000 IM1 H25 H . 0.000 IM1 H26 H . 0.000 IM1 H27 H . 0.000 IM1 H28 H . 0.000 IM1 H29 H . 0.000 IM1 H30 H . 0.000 IM1 H31 H . 0.000 IM1 H32 H . 0.000 IM1 H33 H . 0.000 IM1 H34 H . 0.000 IM1 H35 H . 0.000 IM1 H36 H . 0.000 IM1 H37 H . 0.000 IM1 H38 H . 0.000 IM1 H39 H . 0.000 IM1 H40 H . 0.000 IM1 H41 H . 0.000 IM1 H42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IM1 C1 C2 single IM1 C1 C3 single IM1 C1 C4 single IM1 C1 O5 single IM1 C2 H1 single IM1 C2 H2 single IM1 C2 H3 single IM1 C3 H4 single IM1 C3 H5 single IM1 C3 H6 single IM1 C4 H7 single IM1 C4 H8 single IM1 C4 H9 single IM1 O5 C6 single IM1 C6 O7 double IM1 C6 N8 single IM1 N8 C9 single IM1 N8 H10 single IM1 C9 C10 single IM1 C9 C17 single IM1 C9 H11 single IM1 C10 C11 single IM1 C10 H12 single IM1 C10 H13 single IM1 C11 C12 double IM1 C11 C16 single IM1 C12 C13 single IM1 C12 H14 single IM1 C13 C14 double IM1 C13 H15 single IM1 C14 C15 single IM1 C14 H16 single IM1 C15 C16 double IM1 C15 H17 single IM1 C16 H18 single IM1 C17 O18 single IM1 C17 C19 single IM1 C17 H19 single IM1 O18 H20 single IM1 C19 C20 single IM1 C19 H21 single IM1 C19 H22 single IM1 C20 C21 single IM1 C20 C28 single IM1 C20 H23 single IM1 C21 C22 single IM1 C21 H24 single IM1 C21 H25 single IM1 C22 C23 double IM1 C22 C27 single IM1 C23 C24 single IM1 C23 H26 single IM1 C24 C25 double IM1 C24 H27 single IM1 C25 C26 single IM1 C25 H28 single IM1 C26 C27 double IM1 C26 H29 single IM1 C27 H30 single IM1 C28 O29 double IM1 C28 N30 single IM1 N30 C31 single IM1 N30 H31 single IM1 C31 C32 single IM1 C31 C35 single IM1 C31 H32 single IM1 C32 C33 single IM1 C32 C34 single IM1 C32 H33 single IM1 C33 H34 single IM1 C33 H35 single IM1 C33 H36 single IM1 C34 H37 single IM1 C34 H38 single IM1 C34 H39 single IM1 C35 N36 single IM1 C35 N39 double IM1 N36 C37 single IM1 N36 H40 single IM1 C37 C38 double IM1 C37 H41 single IM1 C38 N39 single IM1 C38 H42 single # data_comp_IM2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IM2 C7 C . 0.000 IM2 C2 C . 0.000 IM2 C6 C . 0.000 IM2 C5 C . 0.000 IM2 C3 C . 0.000 IM2 O7 O . 0.000 IM2 C61 C . 0.000 IM2 O62 O . 0.000 IM2 C62 C . 0.000 IM2 N4 N . 0.000 IM2 C31 C . 0.000 IM2 O31 O . 0.000 IM2 O32 O . 0.000 IM2 S21 S . 0.000 IM2 C22 C . 0.000 IM2 C23 C . 0.000 IM2 N24 N . 0.000 IM2 C25 C . 0.000 IM2 N26 N . 0.000 IM2 C1 C . 0.000 IM2 H26 H . 0.000 IM2 H25 H . 0.000 IM2 H241 H . 0.000 IM2 H231 H . 0.000 IM2 H232 H . 0.000 IM2 H221 H . 0.000 IM2 H222 H . 0.000 IM2 H321 H . 0.000 IM2 H41 H . 0.000 IM2 H11 H . 0.000 IM2 H12 H . 0.000 IM2 H51 H . 0.000 IM2 H61 H . 0.000 IM2 H71 H . 0.000 IM2 H_61 H . 0.000 IM2 HO6 H . 0.000 IM2 H621 H . 0.000 IM2 H622 H . 0.000 IM2 H623 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IM2 C7 C6 single IM2 C7 O7 double IM2 C7 H71 single IM2 C2 C3 double IM2 C2 S21 single IM2 C2 C1 single IM2 C6 C5 single IM2 C6 C61 single IM2 C6 H61 single IM2 C5 N4 single IM2 C5 C1 single IM2 C5 H51 single IM2 C3 N4 single IM2 C3 C31 single IM2 C61 O62 single IM2 C61 C62 single IM2 C61 H_61 single IM2 O62 HO6 single IM2 C62 H621 single IM2 C62 H622 single IM2 C62 H623 single IM2 N4 H41 single IM2 C31 O31 double IM2 C31 O32 single IM2 O32 H321 single IM2 S21 C22 single IM2 C22 C23 single IM2 C22 H221 single IM2 C22 H222 single IM2 C23 N24 single IM2 C23 H231 single IM2 C23 H232 single IM2 N24 C25 single IM2 N24 H241 single IM2 C25 N26 double IM2 C25 H25 single IM2 N26 H26 single IM2 C1 H11 single IM2 C1 H12 single # data_comp_IMC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMC P P . 0.000 IMC O1P O . 0.000 IMC O2P O . 0.000 IMC O5* O . 0.000 IMC C5* C . 0.000 IMC C4* C . 0.000 IMC O4* O . 0.000 IMC C1* C . 0.000 IMC N1 N . 0.000 IMC C6 C . 0.000 IMC C4 C . 0.000 IMC O4 O . 0.000 IMC N3 N . 0.000 IMC C2 C . 0.000 IMC N2 N . 0.000 IMC C5 C . 0.000 IMC C5M C . 0.000 IMC C2* C . 0.000 IMC C3* C . 0.000 IMC O3* O . 0.000 IMC HOP1 H . 0.000 IMC H5*1 H . 0.000 IMC H5*2 H . 0.000 IMC H4* H . 0.000 IMC H1* H . 0.000 IMC H6 H . 0.000 IMC HN21 H . 0.000 IMC HN22 H . 0.000 IMC H5M1 H . 0.000 IMC H5M2 H . 0.000 IMC H5M3 H . 0.000 IMC H2*1 H . 0.000 IMC H2*2 H . 0.000 IMC H3* H . 0.000 IMC HO3* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IMC P O1P single IMC P O2P double IMC P O5* single IMC O1P HOP1 single IMC O5* C5* single IMC C5* C4* single IMC C5* H5*1 single IMC C5* H5*2 single IMC C4* O4* single IMC C4* C3* single IMC C4* H4* single IMC O4* C1* single IMC C1* N1 single IMC C1* C2* single IMC C1* H1* single IMC N1 C6 single IMC N1 C2 single IMC C6 C5 double IMC C6 H6 single IMC C4 O4 double IMC C4 N3 single IMC C4 C5 single IMC N3 C2 double IMC C2 N2 single IMC N2 HN21 single IMC N2 HN22 single IMC C5 C5M single IMC C5M H5M1 single IMC C5M H5M2 single IMC C5M H5M3 single IMC C2* C3* single IMC C2* H2*1 single IMC C2* H2*2 single IMC C3* O3* single IMC C3* H3* single IMC O3* HO3* single # data_comp_IMG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMG O5* O . 0.000 IMG C5* C . 0.000 IMG C4* C . 0.000 IMG N4* N . 0.000 IMG C3* C . 0.000 IMG O3* O . 0.000 IMG C2* C . 0.000 IMG O2* O . 0.000 IMG C1* C . 0.000 IMG C9 C . 0.000 IMG C8 C . 0.000 IMG N7 N . 0.000 IMG C5 C . 0.000 IMG C6 C . 0.000 IMG O6 O . 0.000 IMG N1 N . 0.000 IMG N2 N . 0.000 IMG C2 C . 0.000 IMG N3 N . 0.000 IMG C4 C . 0.000 IMG HO*5 H . 0.000 IMG H5*1 H . 0.000 IMG H5*2 H . 0.000 IMG H4* H . 0.000 IMG HN*4 H . 0.000 IMG H3* H . 0.000 IMG HO*3 H . 0.000 IMG H2* H . 0.000 IMG HO*2 H . 0.000 IMG H1* H . 0.000 IMG H8 H . 0.000 IMG H7 H . 0.000 IMG H1 H . 0.000 IMG H21 H . 0.000 IMG H22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IMG O5* C5* single IMG O5* HO*5 single IMG C5* C4* single IMG C5* H5*1 single IMG C5* H5*2 single IMG C4* N4* single IMG C4* C3* single IMG C4* H4* single IMG N4* C1* single IMG N4* HN*4 single IMG C3* O3* single IMG C3* C2* single IMG C3* H3* single IMG O3* HO*3 single IMG C2* O2* single IMG C2* C1* single IMG C2* H2* single IMG O2* HO*2 single IMG C1* C9 single IMG C1* H1* single IMG C9 C8 double IMG C9 C4 single IMG C8 N7 single IMG C8 H8 single IMG N7 C5 single IMG N7 H7 single IMG C5 C6 single IMG C5 C4 double IMG C6 O6 double IMG C6 N1 single IMG N1 C2 single IMG N1 H1 single IMG N2 C2 single IMG N2 H21 single IMG N2 H22 single IMG C2 N3 double IMG N3 C4 single # data_comp_IMH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMH O5* O . 0.000 IMH C5* C . 0.000 IMH C4* C . 0.000 IMH N4* N . 0.000 IMH C3* C . 0.000 IMH O3* O . 0.000 IMH C2* C . 0.000 IMH O2* O . 0.000 IMH C1* C . 0.000 IMH C9 C . 0.000 IMH C8 C . 0.000 IMH N7 N . 0.000 IMH C5 C . 0.000 IMH C6 C . 0.000 IMH O6 O . 0.000 IMH N1 N . 0.000 IMH C2 C . 0.000 IMH N3 N . 0.000 IMH C4 C . 0.000 IMH HO*5 H . 0.000 IMH H5*1 H . 0.000 IMH H5*2 H . 0.000 IMH H4* H . 0.000 IMH HN*4 H . 0.000 IMH H3* H . 0.000 IMH HO*3 H . 0.000 IMH H2* H . 0.000 IMH HO*2 H . 0.000 IMH H1* H . 0.000 IMH H8 H . 0.000 IMH HN7 H . 0.000 IMH HO6 H . 0.000 IMH H2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IMH O5* C5* single IMH O5* HO*5 single IMH C5* C4* single IMH C5* H5*1 single IMH C5* H5*2 single IMH C4* N4* single IMH C4* C3* single IMH C4* H4* single IMH N4* C1* single IMH N4* HN*4 single IMH C3* O3* single IMH C3* C2* single IMH C3* H3* single IMH O3* HO*3 single IMH C2* O2* single IMH C2* C1* single IMH C2* H2* single IMH O2* HO*2 single IMH C1* C9 single IMH C1* H1* single IMH C9 C8 double IMH C9 C4 single IMH C8 N7 single IMH C8 H8 single IMH N7 C5 single IMH N7 HN7 single IMH C5 C6 single IMH C5 C4 double IMH C6 O6 single IMH C6 N1 double IMH O6 HO6 single IMH N1 C2 single IMH C2 N3 double IMH C2 H2 single IMH N3 C4 single # data_comp_IMI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMI C11 C . 0.000 IMI O11 O . 0.000 IMI O12 O . 0.000 IMI C10 C . 0.000 IMI C9 C . 0.000 IMI C8 C . 0.000 IMI C7 C . 0.000 IMI C2 C . 0.000 IMI S1 S . 0.000 IMI C6 C . 0.000 IMI C5 C . 0.000 IMI N1 N . 0.000 IMI C3 C . 0.000 IMI N3 N . 0.000 IMI N2 N . 0.000 IMI C4 C . 0.000 IMI HO2 H . 0.000 IMI H101 H . 0.000 IMI H102 H . 0.000 IMI H91 H . 0.000 IMI H92 H . 0.000 IMI H81 H . 0.000 IMI H82 H . 0.000 IMI H71 H . 0.000 IMI H72 H . 0.000 IMI H2 H . 0.000 IMI H61 H . 0.000 IMI H62 H . 0.000 IMI H5 H . 0.000 IMI HN1 H . 0.000 IMI HN3 H . 0.000 IMI HN2 H . 0.000 IMI H4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IMI C11 C10 single IMI C11 O11 double IMI C11 O12 single IMI O12 HO2 single IMI C10 C9 single IMI C10 H101 single IMI C10 H102 single IMI C9 C8 single IMI C9 H91 single IMI C9 H92 single IMI C8 C7 single IMI C8 H81 single IMI C8 H82 single IMI C7 C2 single IMI C7 H71 single IMI C7 H72 single IMI C2 C4 single IMI C2 S1 single IMI C2 H2 single IMI S1 C6 single IMI C6 C5 single IMI C6 H61 single IMI C6 H62 single IMI C5 C4 single IMI C5 N1 single IMI C5 H5 single IMI N1 C3 single IMI N1 HN1 single IMI C3 N2 single IMI C3 N3 double IMI N3 HN3 single IMI N2 C4 single IMI N2 HN2 single IMI C4 H4 single # data_comp_IML # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IML N N . 0.000 IML CA C . 0.000 IML C C . 0.000 IML O O . 0.000 IML OXT O . 0.000 IML CB C . 0.000 IML CN C . 0.000 IML CG2 C . 0.000 IML CG1 C . 0.000 IML CD1 C . 0.000 IML HN H . 0.000 IML HA H . 0.000 IML HXT H . 0.000 IML HB H . 0.000 IML HN1 H . 0.000 IML HN2 H . 0.000 IML HN3 H . 0.000 IML HG21 H . 0.000 IML HG22 H . 0.000 IML HG23 H . 0.000 IML HG11 H . 0.000 IML HG12 H . 0.000 IML HD11 H . 0.000 IML HD12 H . 0.000 IML HD13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IML N CA single IML N CN single IML N HN single IML CA C single IML CA CB single IML CA HA single IML C O double IML C OXT single IML OXT HXT single IML CB CG2 single IML CB CG1 single IML CB HB single IML CN HN1 single IML CN HN2 single IML CN HN3 single IML CG2 HG21 single IML CG2 HG22 single IML CG2 HG23 single IML CG1 CD1 single IML CG1 HG11 single IML CG1 HG12 single IML CD1 HD11 single IML CD1 HD12 single IML CD1 HD13 single # data_comp_IMM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMM N1 N . 0.000 IMM C2 C . 0.000 IMM C3 C . 0.000 IMM C4 C . 0.000 IMM C5 C . 0.000 IMM C6 C . 0.000 IMM C7 C . 0.000 IMM C8 C . 0.000 IMM C9 C . 0.000 IMM C10 C . 0.000 IMM C11 C . 0.000 IMM C12 C . 0.000 IMM C13 C . 0.000 IMM C14 C . 0.000 IMM C15 C . 0.000 IMM C16 C . 0.000 IMM C17 C . 0.000 IMM C18 C . 0.000 IMM C19 C . 0.000 IMM C20 C . 0.000 IMM O1 O . 0.000 IMM O2 O . 0.000 IMM O3 O . 0.000 IMM O4 O . 0.000 IMM I1 I . 0.000 IMM H5 H . 0.000 IMM H7 H . 0.000 IMM H8 H . 0.000 IMM H12 H . 0.000 IMM H13 H . 0.000 IMM H15 H . 0.000 IMM H16 H . 0.000 IMM H171 H . 0.000 IMM H172 H . 0.000 IMM H173 H . 0.000 IMM H181 H . 0.000 IMM H182 H . 0.000 IMM H201 H . 0.000 IMM H202 H . 0.000 IMM H203 H . 0.000 IMM HO4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IMM N1 C2 single IMM N1 C9 single IMM N1 C10 single IMM C2 C3 double IMM C2 C17 single IMM C3 C4 single IMM C3 C18 single IMM C4 C5 double IMM C4 C9 single IMM C5 C6 single IMM C5 H5 single IMM C6 C7 double IMM C6 O2 single IMM C7 C8 single IMM C7 H7 single IMM C8 C9 double IMM C8 H8 single IMM C10 C11 single IMM C10 O1 double IMM C11 C12 double IMM C11 C16 single IMM C12 C13 single IMM C12 H12 single IMM C13 C14 double IMM C13 H13 single IMM C14 C15 single IMM C14 I1 single IMM C15 C16 double IMM C15 H15 single IMM C16 H16 single IMM C17 H171 single IMM C17 H172 single IMM C17 H173 single IMM C18 C19 single IMM C18 H181 single IMM C18 H182 single IMM C19 O3 double IMM C19 O4 single IMM C20 O2 single IMM C20 H201 single IMM C20 H202 single IMM C20 H203 single IMM O4 HO4 single # data_comp_IMN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMN C C . 0.000 IMN C1 C . 0.000 IMN C2 C . 0.000 IMN C3 C . 0.000 IMN C4 C . 0.000 IMN C5 C . 0.000 IMN C6 C . 0.000 IMN C7 C . 0.000 IMN C8 C . 0.000 IMN C9 C . 0.000 IMN C10 C . 0.000 IMN C11 C . 0.000 IMN C12 C . 0.000 IMN C13 C . 0.000 IMN C14 C . 0.000 IMN C15 C . 0.000 IMN C16 C . 0.000 IMN C17 C . 0.000 IMN C18 C . 0.000 IMN N N . 0.000 IMN O O . 0.000 IMN O1 O . 0.000 IMN O2 O . 0.000 IMN O3 O . 0.000 IMN CL CL . 0.000 IMN H2 H . 0.000 IMN H4 H . 0.000 IMN H5 H . 0.000 IMN H61 H . 0.000 IMN H62 H . 0.000 IMN H63 H . 0.000 IMN H11 H . 0.000 IMN H12 H . 0.000 IMN H14 H . 0.000 IMN H15 H . 0.000 IMN H161 H . 0.000 IMN H162 H . 0.000 IMN H163 H . 0.000 IMN H171 H . 0.000 IMN H172 H . 0.000 IMN HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IMN C C1 double IMN C C5 single IMN C N single IMN C1 C2 single IMN C1 C7 single IMN C2 C3 double IMN C2 H2 single IMN C3 C4 single IMN C3 O single IMN C4 C5 double IMN C4 H4 single IMN C5 H5 single IMN C6 O single IMN C6 H61 single IMN C6 H62 single IMN C6 H63 single IMN C7 C8 double IMN C7 C17 single IMN C8 C16 single IMN C8 N single IMN C9 C10 single IMN C9 N single IMN C9 O1 double IMN C10 C11 double IMN C10 C15 single IMN C11 C12 single IMN C11 H11 single IMN C12 C13 double IMN C12 H12 single IMN C13 C14 single IMN C13 CL single IMN C14 C15 double IMN C14 H14 single IMN C15 H15 single IMN C16 H161 single IMN C16 H162 single IMN C16 H163 single IMN C17 C18 single IMN C17 H171 single IMN C17 H172 single IMN C18 O2 double IMN C18 O3 single IMN O3 HO3 single # data_comp_IMO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMO P P . 0.000 IMO O1 O . 0.000 IMO C2 C . 0.000 IMO 'C1'' C . 0.000 IMO 'C2'' C . 0.000 IMO 'C3'' C . 0.000 IMO 'C4'' C . 0.000 IMO 'C5'' C . 0.000 IMO O2 O . 0.000 IMO O3 O . 0.000 IMO PA P . 0.000 IMO O1A O . 0.000 IMO O2A O . 0.000 IMO O3A O . 0.000 IMO 'O5'' O . 0.000 IMO 'O4'' O . 0.000 IMO N9 N . 0.000 IMO C4 C . 0.000 IMO N3 N . 0.000 IMO N1 N . 0.000 IMO C6 C . 0.000 IMO O6 O . 0.000 IMO C5 C . 0.000 IMO N7 N . 0.000 IMO C8 C . 0.000 IMO 'O2'' O . 0.000 IMO 'O3'' O . 0.000 IMO 'H5'1' H . 0.000 IMO 'H5'2' H . 0.000 IMO 'H4'' H . 0.000 IMO 'H3'' H . 0.000 IMO 'HO'3' H . 0.000 IMO 'H2'' H . 0.000 IMO 'HO'2' H . 0.000 IMO 'H1'' H . 0.000 IMO H81 H . 0.000 IMO H2 H . 0.000 IMO HO1 H . 0.000 IMO HO2 H . 0.000 IMO HOA1 H . 0.000 IMO HOA2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IMO P O1 single IMO P O2 single IMO P O3 double IMO P O6 single IMO O1 HO1 single IMO C2 N3 double IMO C2 N1 single IMO C2 H2 single IMO 'C1'' 'C2'' single IMO 'C1'' 'O4'' single IMO 'C1'' N9 single IMO 'C1'' 'H1'' single IMO 'C2'' 'C3'' single IMO 'C2'' 'O2'' single IMO 'C2'' 'H2'' single IMO 'C3'' 'C4'' single IMO 'C3'' 'O3'' single IMO 'C3'' 'H3'' single IMO 'C4'' 'C5'' single IMO 'C4'' 'O4'' single IMO 'C4'' 'H4'' single IMO 'C5'' 'O5'' single IMO 'C5'' 'H5'1' single IMO 'C5'' 'H5'2' single IMO O2 HO2 single IMO PA O1A single IMO PA O2A single IMO PA O3A double IMO PA 'O5'' single IMO O1A HOA1 single IMO O2A HOA2 single IMO N9 C4 single IMO N9 C8 single IMO C4 N3 single IMO C4 C5 double IMO N1 C6 double IMO C6 O6 single IMO C6 C5 single IMO C5 N7 single IMO N7 C8 double IMO C8 H81 single IMO 'O2'' 'HO'2' single IMO 'O3'' 'HO'3' single # data_comp_IMU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMU P P . 0.000 IMU C2 C . 0.000 IMU O1P O . 0.000 IMU O2P O . 0.000 IMU O3P O . 0.000 IMU O5* O . 0.000 IMU C5* C . 0.000 IMU C4* C . 0.000 IMU N4* N . 0.000 IMU C3* C . 0.000 IMU O3* O . 0.000 IMU C2* C . 0.000 IMU O2* O . 0.000 IMU C1* C . 0.000 IMU C9 C . 0.000 IMU C8 C . 0.000 IMU N7 N . 0.000 IMU C5 C . 0.000 IMU C6 C . 0.000 IMU O6 O . 0.000 IMU N1 N . 0.000 IMU N2 N . 0.000 IMU N3 N . 0.000 IMU C4 C . 0.000 IMU PHO1 H . 0.000 IMU PHO3 H . 0.000 IMU H5*1 H . 0.000 IMU H5*2 H . 0.000 IMU H4* H . 0.000 IMU HN4* H . 0.000 IMU H3* H . 0.000 IMU HO3* H . 0.000 IMU H2* H . 0.000 IMU HO2* H . 0.000 IMU H1* H . 0.000 IMU H8 H . 0.000 IMU HN7 H . 0.000 IMU HN1 H . 0.000 IMU HN21 H . 0.000 IMU HN22 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IMU P O1P single IMU P O2P double IMU P O3P single IMU P O5* single IMU C2 N1 single IMU C2 N2 single IMU C2 N3 double IMU O1P PHO1 single IMU O3P PHO3 single IMU O5* C5* single IMU C5* C4* single IMU C5* H5*1 single IMU C5* H5*2 single IMU C4* N4* single IMU C4* C3* single IMU C4* H4* single IMU N4* C1* single IMU N4* HN4* single IMU C3* O3* single IMU C3* C2* single IMU C3* H3* single IMU O3* HO3* single IMU C2* O2* single IMU C2* C1* single IMU C2* H2* single IMU O2* HO2* single IMU C1* C9 single IMU C1* H1* single IMU C9 C8 double IMU C9 C4 single IMU C8 N7 single IMU C8 H8 single IMU N7 C5 single IMU N7 HN7 single IMU C5 C6 single IMU C5 C4 double IMU C6 O6 double IMU C6 N1 single IMU N1 HN1 single IMU N2 HN21 single IMU N2 HN22 single IMU N3 C4 single # data_comp_IN1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN1 C1 C . 0.000 IN1 C2 C . 0.000 IN1 C3 C . 0.000 IN1 C7 C . 0.000 IN1 C1B C . 0.000 IN1 C2B C . 0.000 IN1 C3B C . 0.000 IN1 C4B C . 0.000 IN1 C5B C . 0.000 IN1 C6B C . 0.000 IN1 O5B O . 0.000 IN1 O2B O . 0.000 IN1 O3B O . 0.000 IN1 O4B O . 0.000 IN1 O6B O . 0.000 IN1 O1B O . 0.000 IN1 C6 C . 0.000 IN1 O1R O . 0.000 IN1 O2 O . 0.000 IN1 C4 C . 0.000 IN1 C5 C . 0.000 IN1 O3 O . 0.000 IN1 O4S O . 0.000 IN1 H11 H . 0.000 IN1 H12 H . 0.000 IN1 H21 H . 0.000 IN1 H22 H . 0.000 IN1 H31 H . 0.000 IN1 H32 H . 0.000 IN1 H71 H . 0.000 IN1 H72 H . 0.000 IN1 H73 H . 0.000 IN1 H1B H . 0.000 IN1 H2B H . 0.000 IN1 H3B H . 0.000 IN1 H4B H . 0.000 IN1 H5B H . 0.000 IN1 H6B1 H . 0.000 IN1 H6B2 H . 0.000 IN1 HO2 H . 0.000 IN1 HO3 H . 0.000 IN1 HO4 H . 0.000 IN1 HO6 H . 0.000 IN1 HO1 H . 0.000 IN1 H51 H . 0.000 IN1 H52 H . 0.000 IN1 HOS4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IN1 C1 C2 single IN1 C1 O1B single IN1 C1 H11 single IN1 C1 H12 single IN1 C2 C6 single IN1 C2 H21 single IN1 C2 H22 single IN1 C3 C6 single IN1 C3 O2 single IN1 C3 H31 single IN1 C3 H32 single IN1 C7 C5 single IN1 C7 H71 single IN1 C7 H72 single IN1 C7 H73 single IN1 C1B C2B single IN1 C1B O5B single IN1 C1B O1B single IN1 C1B H1B single IN1 C2B C3B single IN1 C2B O2B single IN1 C2B H2B single IN1 C3B C4B single IN1 C3B O3B single IN1 C3B H3B single IN1 C4B C5B single IN1 C4B O4B single IN1 C4B H4B single IN1 C5B C6B single IN1 C5B O5B single IN1 C5B H5B single IN1 C6B O6B single IN1 C6B H6B1 single IN1 C6B H6B2 single IN1 O2B HO2 single IN1 O3B HO3 single IN1 O4B HO4 single IN1 O6B HO6 single IN1 C6 O1R single IN1 C6 O4S single IN1 O1R HO1 single IN1 O2 C4 single IN1 C4 C5 single IN1 C4 O3 double IN1 C5 H51 single IN1 C5 H52 single IN1 O4S HOS4 single # data_comp_IN2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN2 N1 N . 0.000 IN2 C2 C . 0.000 IN2 C3 C . 0.000 IN2 C4 C . 0.000 IN2 C5 C . 0.000 IN2 N6 N . 0.000 IN2 N7 N . 0.000 IN2 C8 C . 0.000 IN2 O8 O . 0.000 IN2 N9 N . 0.000 IN2 C10 C . 0.000 IN2 C11 C . 0.000 IN2 C12 C . 0.000 IN2 O1 O . 0.000 IN2 O2 O . 0.000 IN2 HN11 H . 0.000 IN2 HN12 H . 0.000 IN2 H21 H . 0.000 IN2 H22 H . 0.000 IN2 H31 H . 0.000 IN2 H32 H . 0.000 IN2 H41 H . 0.000 IN2 H42 H . 0.000 IN2 H51 H . 0.000 IN2 H52 H . 0.000 IN2 HN7 H . 0.000 IN2 H101 H . 0.000 IN2 H102 H . 0.000 IN2 H103 H . 0.000 IN2 H111 H . 0.000 IN2 H112 H . 0.000 IN2 H113 H . 0.000 IN2 HO2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IN2 N1 C2 single IN2 N1 HN11 single IN2 N1 HN12 single IN2 C2 C3 single IN2 C2 H21 single IN2 C2 H22 single IN2 C3 C4 single IN2 C3 H31 single IN2 C3 H32 single IN2 C4 C5 single IN2 C4 H41 single IN2 C4 H42 single IN2 C5 N6 single IN2 C5 H51 single IN2 C5 H52 single IN2 N6 N7 single IN2 N6 C12 single IN2 N7 C8 single IN2 N7 HN7 single IN2 C8 N9 single IN2 C8 O8 double IN2 N9 C10 single IN2 N9 C11 single IN2 C10 H101 single IN2 C10 H102 single IN2 C10 H103 single IN2 C11 H111 single IN2 C11 H112 single IN2 C11 H113 single IN2 C12 O1 double IN2 C12 O2 single IN2 O2 HO2 single # data_comp_IN3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN3 C1 C . 0.000 IN3 C2 C . 0.000 IN3 C3 C . 0.000 IN3 C4 C . 0.000 IN3 C5 C . 0.000 IN3 C6 C . 0.000 IN3 C7 C . 0.000 IN3 O8 O . 0.000 IN3 C9 C . 0.000 IN3 C10 C . 0.000 IN3 C11 C . 0.000 IN3 C12 C . 0.000 IN3 C14 C . 0.000 IN3 C17 C . 0.000 IN3 O18 O . 0.000 IN3 N19 N . 0.000 IN3 N20 N . 0.000 IN3 C24 C . 0.000 IN3 C21 C . 0.000 IN3 O22 O . 0.000 IN3 'C1'' C . 0.000 IN3 'C2'' C . 0.000 IN3 'C3'' C . 0.000 IN3 'C4'' C . 0.000 IN3 'C5'' C . 0.000 IN3 'C6'' C . 0.000 IN3 'C7'' C . 0.000 IN3 'O8'' O . 0.000 IN3 'C9'' C . 0.000 IN3 'O10'' O . 0.000 IN3 'C11'' C . 0.000 IN3 'C12'' C . 0.000 IN3 'C14'' C . 0.000 IN3 'C15'' C . 0.000 IN3 'C16'' C . 0.000 IN3 'C17'' C . 0.000 IN3 'O18'' O . 0.000 IN3 'N19'' N . 0.000 IN3 'N20'' N . 0.000 IN3 'N24'' N . 0.000 IN3 H1 H . 0.000 IN3 H2 H . 0.000 IN3 H3 H . 0.000 IN3 H5 H . 0.000 IN3 H6 H . 0.000 IN3 H71 H . 0.000 IN3 H72 H . 0.000 IN3 H10 H . 0.000 IN3 H12 H . 0.000 IN3 H14 H . 0.000 IN3 HN9 H . 0.000 IN3 HN0 H . 0.000 IN3 H24 H . 0.000 IN3 'H1'' H . 0.000 IN3 'H2'' H . 0.000 IN3 'H3'' H . 0.000 IN3 'H5'' H . 0.000 IN3 'H6'' H . 0.000 IN3 'H7'1' H . 0.000 IN3 'H7'2' H . 0.000 IN3 'H11'' H . 0.000 IN3 AH12 H . 0.000 IN3 BH12 H . 0.000 IN3 'H14'' H . 0.000 IN3 AH15 H . 0.000 IN3 BH15 H . 0.000 IN3 CH15 H . 0.000 IN3 AH16 H . 0.000 IN3 BH16 H . 0.000 IN3 CH16 H . 0.000 IN3 HN1 H . 0.000 IN3 HN2 H . 0.000 IN3 HN4 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IN3 C1 C2 double IN3 C1 C6 single IN3 C1 H1 single IN3 C2 C3 single IN3 C2 H2 single IN3 C3 C4 double IN3 C3 H3 single IN3 C4 C5 single IN3 C4 C7 single IN3 C5 C6 double IN3 C5 H5 single IN3 C6 H6 single IN3 C7 O8 single IN3 C7 H71 single IN3 C7 H72 single IN3 O8 C9 single IN3 C9 C10 double IN3 C9 C24 single IN3 C10 C14 single IN3 C10 H10 single IN3 C11 C12 single IN3 C11 C17 single IN3 C11 C24 double IN3 C12 C14 double IN3 C12 H12 single IN3 C14 H14 single IN3 C17 O18 double IN3 C17 N19 single IN3 N19 N20 single IN3 N19 HN9 single IN3 N20 C21 single IN3 N20 HN0 single IN3 C24 H24 single IN3 C21 O22 double IN3 C21 'N20'' single IN3 'C1'' 'C2'' double IN3 'C1'' 'C6'' single IN3 'C1'' 'H1'' single IN3 'C2'' 'C3'' single IN3 'C2'' 'H2'' single IN3 'C3'' 'C4'' double IN3 'C3'' 'H3'' single IN3 'C4'' 'C5'' single IN3 'C4'' 'C7'' single IN3 'C5'' 'C6'' double IN3 'C5'' 'H5'' single IN3 'C6'' 'H6'' single IN3 'C7'' 'O8'' single IN3 'C7'' 'H7'1' single IN3 'C7'' 'H7'2' single IN3 'O8'' 'C9'' single IN3 'C9'' 'N24'' single IN3 'C9'' 'O10'' double IN3 'C11'' 'C17'' single IN3 'C11'' 'N24'' single IN3 'C11'' 'C12'' single IN3 'C11'' 'H11'' single IN3 'C12'' 'C14'' single IN3 'C12'' AH12 single IN3 'C12'' BH12 single IN3 'C14'' 'C16'' single IN3 'C14'' 'C15'' single IN3 'C14'' 'H14'' single IN3 'C15'' AH15 single IN3 'C15'' BH15 single IN3 'C15'' CH15 single IN3 'C16'' AH16 single IN3 'C16'' BH16 single IN3 'C16'' CH16 single IN3 'C17'' 'N19'' single IN3 'C17'' 'O18'' double IN3 'N19'' 'N20'' single IN3 'N19'' HN1 single IN3 'N20'' HN2 single IN3 'N24'' HN4 single # data_comp_IN4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN4 C1 C . 0.000 IN4 C2 C . 0.000 IN4 C3 C . 0.000 IN4 C4 C . 0.000 IN4 C5 C . 0.000 IN4 C6 C . 0.000 IN4 C10 C . 0.000 IN4 C9 C . 0.000 IN4 C11 C . 0.000 IN4 C12 C . 0.000 IN4 C20 C . 0.000 IN4 N3 N . 0.000 IN4 N4 N . 0.000 IN4 C7 C . 0.000 IN4 C13 C . 0.000 IN4 C15 C . 0.000 IN4 C16 C . 0.000 IN4 C17 C . 0.000 IN4 C19 C . 0.000 IN4 N2 N . 0.000 IN4 N1 N . 0.000 IN4 C14 C . 0.000 IN4 C22 C . 0.000 IN4 O3 O . 0.000 IN4 O4 O . 0.000 IN4 C8 C . 0.000 IN4 H1 H . 0.000 IN4 H2 H . 0.000 IN4 H3 H . 0.000 IN4 H5 H . 0.000 IN4 H10 H . 0.000 IN4 H91 H . 0.000 IN4 H92 H . 0.000 IN4 H111 H . 0.000 IN4 H112 H . 0.000 IN4 HN3 H . 0.000 IN4 HN41 H . 0.000 IN4 HN42 H . 0.000 IN4 H7 H . 0.000 IN4 H13 H . 0.000 IN4 H17 H . 0.000 IN4 H19 H . 0.000 IN4 HN2 H . 0.000 IN4 HN11 H . 0.000 IN4 HN12 H . 0.000 IN4 H141 H . 0.000 IN4 H142 H . 0.000 IN4 H81 H . 0.000 IN4 H82 H . 0.000 IN4 H83 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IN4 C1 C2 double IN4 C1 C6 single IN4 C1 H1 single IN4 C2 C3 single IN4 C2 H2 single IN4 C3 C4 double IN4 C3 H3 single IN4 C4 C5 single IN4 C4 C10 single IN4 C5 C6 double IN4 C5 H5 single IN4 C6 C20 single IN4 C10 C9 single IN4 C10 C14 single IN4 C10 H10 single IN4 C9 C11 single IN4 C9 H91 single IN4 C9 H92 single IN4 C11 C12 single IN4 C11 H111 single IN4 C11 H112 single IN4 C12 C7 double IN4 C12 C19 single IN4 C20 N3 double IN4 C20 N4 single IN4 N3 HN3 single IN4 N4 HN41 single IN4 N4 HN42 single IN4 C7 C13 single IN4 C7 H7 single IN4 C13 C15 double IN4 C13 H13 single IN4 C15 C16 single IN4 C15 C17 single IN4 C16 N2 double IN4 C16 N1 single IN4 C17 C19 double IN4 C17 H17 single IN4 C19 H19 single IN4 N2 HN2 single IN4 N1 HN11 single IN4 N1 HN12 single IN4 C14 C22 single IN4 C14 H141 single IN4 C14 H142 single IN4 C22 O3 double IN4 C22 O4 single IN4 O4 C8 single IN4 C8 H81 single IN4 C8 H82 single IN4 C8 H83 single # data_comp_IN5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN5 C1 C . 0.000 IN5 C2 C . 0.000 IN5 C3 C . 0.000 IN5 O4 O . 0.000 IN5 O5 O . 0.000 IN5 C7 C . 0.000 IN5 C8 C . 0.000 IN5 C9 C . 0.000 IN5 C10 C . 0.000 IN5 N1 N . 0.000 IN5 C4 C . 0.000 IN5 C5 C . 0.000 IN5 O1 O . 0.000 IN5 C6 C . 0.000 IN5 O2 O . 0.000 IN5 N2 N . 0.000 IN5 P1 P . 0.000 IN5 O3 O . 0.000 IN5 P2 P . 0.000 IN5 O6 O . 0.000 IN5 O7 O . 0.000 IN5 O8 O . 0.000 IN5 H1 H . 0.000 IN5 HO5 H . 0.000 IN5 H71 H . 0.000 IN5 H72 H . 0.000 IN5 H81 H . 0.000 IN5 H82 H . 0.000 IN5 H9 H . 0.000 IN5 H101 H . 0.000 IN5 H102 H . 0.000 IN5 H103 H . 0.000 IN5 HO1 H . 0.000 IN5 H61 H . 0.000 IN5 H62 H . 0.000 IN5 H63 H . 0.000 IN5 HN2 H . 0.000 IN5 HO3 H . 0.000 IN5 HO7 H . 0.000 IN5 HO8 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IN5 C1 N1 double IN5 C1 C5 single IN5 C1 H1 single IN5 C2 C3 double IN5 C2 N1 single IN5 C2 C6 single IN5 C3 C4 single IN5 C3 O1 single IN5 O4 P1 double IN5 O5 P1 single IN5 O5 HO5 single IN5 C7 C5 single IN5 C7 O2 single IN5 C7 H71 single IN5 C7 H72 single IN5 C8 C4 single IN5 C8 N2 single IN5 C8 H81 single IN5 C8 H82 single IN5 C9 C10 single IN5 C9 N2 single IN5 C9 P2 single IN5 C9 H9 single IN5 C10 H101 single IN5 C10 H102 single IN5 C10 H103 single IN5 C4 C5 double IN5 O1 HO1 single IN5 C6 H61 single IN5 C6 H62 single IN5 C6 H63 single IN5 O2 P1 single IN5 N2 HN2 single IN5 P1 O3 single IN5 O3 HO3 single IN5 P2 O6 double IN5 P2 O7 single IN5 P2 O8 single IN5 O7 HO7 single IN5 O8 HO8 single # data_comp_IN6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN6 C1 C . 0.000 IN6 C2 C . 0.000 IN6 C3 C . 0.000 IN6 C4 C . 0.000 IN6 C5 C . 0.000 IN6 C6 C . 0.000 IN6 C7 C . 0.000 IN6 O8 O . 0.000 IN6 C9 C . 0.000 IN6 O10 O . 0.000 IN6 C11 C . 0.000 IN6 C12 C . 0.000 IN6 C14 C . 0.000 IN6 C15 C . 0.000 IN6 C16 C . 0.000 IN6 C17 C . 0.000 IN6 S18 S . 0.000 IN6 N19 N . 0.000 IN6 C20 C . 0.000 IN6 N24 N . 0.000 IN6 C42 C . 0.000 IN6 C21 C . 0.000 IN6 O22 O . 0.000 IN6 'C1'' C . 0.000 IN6 'C2'' C . 0.000 IN6 'C3'' C . 0.000 IN6 'C4'' C . 0.000 IN6 'C5'' C . 0.000 IN6 'C6'' C . 0.000 IN6 'C7'' C . 0.000 IN6 'O8'' O . 0.000 IN6 'C9'' C . 0.000 IN6 'O10'' O . 0.000 IN6 'C11'' C . 0.000 IN6 'C12'' C . 0.000 IN6 'C14'' C . 0.000 IN6 'C15'' C . 0.000 IN6 'C16'' C . 0.000 IN6 'C17'' C . 0.000 IN6 'O18'' O . 0.000 IN6 'N19'' N . 0.000 IN6 'N20'' N . 0.000 IN6 'N24'' N . 0.000 IN6 H1 H . 0.000 IN6 H2 H . 0.000 IN6 H3 H . 0.000 IN6 H5 H . 0.000 IN6 H6 H . 0.000 IN6 H71 H . 0.000 IN6 H72 H . 0.000 IN6 H11 H . 0.000 IN6 H121 H . 0.000 IN6 H122 H . 0.000 IN6 H14 H . 0.000 IN6 H151 H . 0.000 IN6 H152 H . 0.000 IN6 H153 H . 0.000 IN6 H161 H . 0.000 IN6 H162 H . 0.000 IN6 H163 H . 0.000 IN6 HN4 H . 0.000 IN6 H42 H . 0.000 IN6 'H1'' H . 0.000 IN6 'H2'' H . 0.000 IN6 'H3'' H . 0.000 IN6 'H5'' H . 0.000 IN6 'H6'' H . 0.000 IN6 'H7'1' H . 0.000 IN6 'H7'2' H . 0.000 IN6 'H11'' H . 0.000 IN6 AH12 H . 0.000 IN6 BH12 H . 0.000 IN6 'H14'' H . 0.000 IN6 AH15 H . 0.000 IN6 BH15 H . 0.000 IN6 CH15 H . 0.000 IN6 AH16 H . 0.000 IN6 BH16 H . 0.000 IN6 CH16 H . 0.000 IN6 HN9 H . 0.000 IN6 HN0 H . 0.000 IN6 HN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IN6 C1 C2 double IN6 C1 C6 single IN6 C1 H1 single IN6 C2 C3 single IN6 C2 H2 single IN6 C3 C4 double IN6 C3 H3 single IN6 C4 C5 single IN6 C4 C7 single IN6 C5 C6 double IN6 C5 H5 single IN6 C6 H6 single IN6 C7 O8 single IN6 C7 H71 single IN6 C7 H72 single IN6 O8 C9 single IN6 C9 O10 double IN6 C9 N24 single IN6 C11 C12 single IN6 C11 C17 single IN6 C11 N24 single IN6 C11 H11 single IN6 C12 C14 single IN6 C12 H121 single IN6 C12 H122 single IN6 C14 C15 single IN6 C14 C16 single IN6 C14 H14 single IN6 C15 H151 single IN6 C15 H152 single IN6 C15 H153 single IN6 C16 H161 single IN6 C16 H162 single IN6 C16 H163 single IN6 C17 S18 single IN6 C17 N19 double IN6 S18 C42 single IN6 N19 C20 single IN6 C20 C42 double IN6 C20 C21 single IN6 N24 HN4 single IN6 C42 H42 single IN6 C21 O22 double IN6 C21 'N20'' single IN6 'C1'' 'C2'' double IN6 'C1'' 'C6'' single IN6 'C1'' 'H1'' single IN6 'C2'' 'C3'' single IN6 'C2'' 'H2'' single IN6 'C3'' 'C4'' double IN6 'C3'' 'H3'' single IN6 'C4'' 'C5'' single IN6 'C4'' 'C7'' single IN6 'C5'' 'C6'' double IN6 'C5'' 'H5'' single IN6 'C6'' 'H6'' single IN6 'C7'' 'O8'' single IN6 'C7'' 'H7'1' single IN6 'C7'' 'H7'2' single IN6 'O8'' 'C9'' single IN6 'C9'' 'N24'' single IN6 'C9'' 'O10'' double IN6 'C11'' 'C17'' single IN6 'C11'' 'N24'' single IN6 'C11'' 'C12'' single IN6 'C11'' 'H11'' single IN6 'C12'' 'C14'' single IN6 'C12'' AH12 single IN6 'C12'' BH12 single IN6 'C14'' 'C15'' single IN6 'C14'' 'C16'' single IN6 'C14'' 'H14'' single IN6 'C15'' AH15 single IN6 'C15'' BH15 single IN6 'C15'' CH15 single IN6 'C16'' AH16 single IN6 'C16'' BH16 single IN6 'C16'' CH16 single IN6 'C17'' 'N19'' single IN6 'C17'' 'O18'' double IN6 'N19'' 'N20'' single IN6 'N19'' HN9 single IN6 'N20'' HN0 single IN6 'N24'' HN2 single # data_comp_IN7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN7 C1 C . 0.000 IN7 C2 C . 0.000 IN7 C3 C . 0.000 IN7 C7 C . 0.000 IN7 C6 C . 0.000 IN7 O2 O . 0.000 IN7 C4 C . 0.000 IN7 C5 C . 0.000 IN7 O3 O . 0.000 IN7 S S . 0.000 IN7 C11 C . 0.000 IN7 C13 C . 0.000 IN7 C15 C . 0.000 IN7 N1 N . 0.000 IN7 C18 C . 0.000 IN7 C10 C . 0.000 IN7 C12 C . 0.000 IN7 C14 C . 0.000 IN7 C16 C . 0.000 IN7 C17 C . 0.000 IN7 C19 C . 0.000 IN7 O1 O . 0.000 IN7 N2 N . 0.000 IN7 C8 C . 0.000 IN7 C9 C . 0.000 IN7 O4 O . 0.000 IN7 H2 H . 0.000 IN7 H3 H . 0.000 IN7 H71 H . 0.000 IN7 H72 H . 0.000 IN7 H6 H . 0.000 IN7 H5 H . 0.000 IN7 HO3 H . 0.000 IN7 H11 H . 0.000 IN7 H131 H . 0.000 IN7 H132 H . 0.000 IN7 H151 H . 0.000 IN7 H152 H . 0.000 IN7 H181 H . 0.000 IN7 H182 H . 0.000 IN7 H10 H . 0.000 IN7 H12 H . 0.000 IN7 H14 H . 0.000 IN7 H17 H . 0.000 IN7 H19 H . 0.000 IN7 HN2 H . 0.000 IN7 H81 H . 0.000 IN7 H82 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IN7 C1 C2 AROM IN7 C1 C6 AROM IN7 C1 N1 single IN7 C2 C3 AROM IN7 C2 H2 single IN7 C3 C4 AROM IN7 C3 H3 single IN7 C7 C11 single IN7 C7 C18 single IN7 C7 H71 single IN7 C7 H72 single IN7 C6 C5 AROM IN7 C6 H6 single IN7 O2 S double IN7 C4 C5 AROM IN7 C4 S single IN7 C5 H5 single IN7 O3 C9 single IN7 O3 HO3 single IN7 S O1 double IN7 S N2 single IN7 C11 C13 single IN7 C11 C16 single IN7 C11 H11 single IN7 C13 C15 single IN7 C13 H131 single IN7 C13 H132 single IN7 C15 N1 single IN7 C15 H151 single IN7 C15 H152 single IN7 N1 C18 single IN7 C18 H181 single IN7 C18 H182 single IN7 C10 C12 AROM IN7 C10 C19 AROM IN7 C10 H10 single IN7 C12 C14 AROM IN7 C12 H12 single IN7 C14 C16 AROM IN7 C14 H14 single IN7 C16 C17 AROM IN7 C17 C19 AROM IN7 C17 H17 single IN7 C19 H19 single IN7 N2 C8 single IN7 N2 HN2 single IN7 C8 C9 single IN7 C8 H81 single IN7 C8 H82 single IN7 C9 O4 double # data_comp_IN8 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN8 C1 C . 0.000 IN8 C2 C . 0.000 IN8 C3 C . 0.000 IN8 C7 C . 0.000 IN8 C8 C . 0.000 IN8 C9 C . 0.000 IN8 C10 C . 0.000 IN8 C11 C . 0.000 IN8 C12 C . 0.000 IN8 C13 C . 0.000 IN8 C14 C . 0.000 IN8 C15 C . 0.000 IN8 C16 C . 0.000 IN8 C19 C . 0.000 IN8 S1 S . 0.000 IN8 N1 N . 0.000 IN8 N2 N . 0.000 IN8 N3 N . 0.000 IN8 S2 S . 0.000 IN8 O1 O . 0.000 IN8 C4 C . 0.000 IN8 C5 C . 0.000 IN8 C6 C . 0.000 IN8 O2 O . 0.000 IN8 O3 O . 0.000 IN8 N4 N . 0.000 IN8 C17 C . 0.000 IN8 C18 C . 0.000 IN8 H131 H . 0.000 IN8 H132 H . 0.000 IN8 HN3 H . 0.000 IN8 H41 H . 0.000 IN8 H42 H . 0.000 IN8 H5 H . 0.000 IN8 HN4 H . 0.000 IN8 H7 H . 0.000 IN8 H8 H . 0.000 IN8 H9 H . 0.000 IN8 H10 H . 0.000 IN8 H11 H . 0.000 IN8 H14 H . 0.000 IN8 H15 H . 0.000 IN8 H16 H . 0.000 IN8 H18 H . 0.000 IN8 H19 H . 0.000 IN8 HS2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IN8 C1 S1 single IN8 C1 N1 double IN8 C1 N3 single IN8 C2 S1 single IN8 C2 N2 double IN8 C2 S2 single IN8 C3 N3 single IN8 C3 O1 double IN8 C3 C4 single IN8 C7 C8 double IN8 C7 C6 single IN8 C7 H7 single IN8 C8 C9 single IN8 C8 H8 single IN8 C9 C10 double IN8 C9 H9 single IN8 C10 C11 single IN8 C10 H10 single IN8 C11 C6 double IN8 C11 H11 single IN8 C12 O2 single IN8 C12 O3 double IN8 C12 N4 single IN8 C13 O2 single IN8 C13 C17 single IN8 C13 H131 single IN8 C13 H132 single IN8 C14 C15 double IN8 C14 C19 single IN8 C14 H14 single IN8 C15 C16 single IN8 C15 H15 single IN8 C16 C17 double IN8 C16 H16 single IN8 C19 C18 double IN8 C19 H19 single IN8 N1 N2 single IN8 N3 HN3 single IN8 S2 HS2 single IN8 C4 C5 single IN8 C4 H41 single IN8 C4 H42 single IN8 C5 C6 single IN8 C5 N4 single IN8 C5 H5 single IN8 N4 HN4 single IN8 C17 C18 single IN8 C18 H18 single # data_comp_IN9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IN9 C1 C . 0.000 IN9 C2 C . 0.000 IN9 C3 C . 0.000 IN9 C7 C . 0.000 IN9 C8 C . 0.000 IN9 C9 C . 0.000 IN9 C10 C . 0.000 IN9 C11 C . 0.000 IN9 C12 C . 0.000 IN9 C13 C . 0.000 IN9 C14 C . 0.000 IN9 S1 S . 0.000 IN9 N1 N . 0.000 IN9 N2 N . 0.000 IN9 N3 N . 0.000 IN9 S2 S . 0.000 IN9 O1 O . 0.000 IN9 N4 N . 0.000 IN9 C5 C . 0.000 IN9 C6 C . 0.000 IN9 O2 O . 0.000 IN9 N5 N . 0.000 IN9 F10 F . 0.000 IN9 F11 F . 0.000 IN9 F12 F . 0.000 IN9 F13 F . 0.000 IN9 F8 F . 0.000 IN9 H71 H . 0.000 IN9 H72 H . 0.000 IN9 H141 H . 0.000 IN9 H142 H . 0.000 IN9 H143 H . 0.000 IN9 HN3 H . 0.000 IN9 HN4 H . 0.000 IN9 H5 H . 0.000 IN9 HN5 H . 0.000 IN9 HS2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IN9 C1 S1 single IN9 C1 N1 double IN9 C1 N3 single IN9 C2 S1 single IN9 C2 N2 double IN9 C2 S2 single IN9 C3 N3 single IN9 C3 O1 double IN9 C3 N4 single IN9 C7 C9 single IN9 C7 C5 single IN9 C7 H71 single IN9 C7 H72 single IN9 C8 C9 double IN9 C8 C13 single IN9 C8 F8 single IN9 C9 C10 single IN9 C10 C11 double IN9 C10 F10 single IN9 C11 C12 single IN9 C11 F11 single IN9 C12 C13 double IN9 C12 F12 single IN9 C13 F13 single IN9 C14 N5 single IN9 C14 H141 single IN9 C14 H142 single IN9 C14 H143 single IN9 N1 N2 single IN9 N3 HN3 single IN9 S2 HS2 single IN9 N4 C5 single IN9 N4 HN4 single IN9 C5 C6 single IN9 C5 H5 single IN9 C6 O2 double IN9 C6 N5 single IN9 N5 HN5 single # data_comp_INA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INA C1 C . 0.000 INA C2 C . 0.000 INA C3 C . 0.000 INA C4 C . 0.000 INA C5 C . 0.000 INA C6 C . 0.000 INA C7 C . 0.000 INA O8 O . 0.000 INA C9 C . 0.000 INA O10 O . 0.000 INA C11 C . 0.000 INA C12 C . 0.000 INA C13 C . 0.000 INA C14 C . 0.000 INA C15 C . 0.000 INA C16 C . 0.000 INA O17 O . 0.000 INA N18 N . 0.000 INA N19 N . 0.000 INA N20 N . 0.000 INA C21 C . 0.000 INA O22 O . 0.000 INA C23 C . 0.000 INA C24 C . 0.000 INA C25 C . 0.000 INA C26 C . 0.000 INA C27 C . 0.000 INA C28 C . 0.000 INA C29 C . 0.000 INA O30 O . 0.000 INA C31 C . 0.000 INA O32 O . 0.000 INA C33 C . 0.000 INA C34 C . 0.000 INA C35 C . 0.000 INA C36 C . 0.000 INA C37 C . 0.000 INA C38 C . 0.000 INA O39 O . 0.000 INA N40 N . 0.000 INA N41 N . 0.000 INA N42 N . 0.000 INA H1 H . 0.000 INA H2 H . 0.000 INA H3 H . 0.000 INA H5 H . 0.000 INA H6 H . 0.000 INA H71 H . 0.000 INA H72 H . 0.000 INA H11 H . 0.000 INA H121 H . 0.000 INA H122 H . 0.000 INA H13 H . 0.000 INA H141 H . 0.000 INA H142 H . 0.000 INA H143 H . 0.000 INA H151 H . 0.000 INA H152 H . 0.000 INA H153 H . 0.000 INA HN8 H . 0.000 INA HN9 H . 0.000 INA HN0 H . 0.000 INA H23 H . 0.000 INA H24 H . 0.000 INA H25 H . 0.000 INA H27 H . 0.000 INA H28 H . 0.000 INA H291 H . 0.000 INA H292 H . 0.000 INA H33 H . 0.000 INA H341 H . 0.000 INA H342 H . 0.000 INA H35 H . 0.000 INA H361 H . 0.000 INA H362 H . 0.000 INA H363 H . 0.000 INA H371 H . 0.000 INA H372 H . 0.000 INA H373 H . 0.000 INA HN4 H . 0.000 INA HN1 H . 0.000 INA HN2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type INA C1 C2 double INA C1 C6 single INA C1 H1 single INA C2 C3 single INA C2 H2 single INA C3 C4 double INA C3 H3 single INA C4 C5 single INA C4 C7 single INA C5 C6 double INA C5 H5 single INA C6 H6 single INA C7 O8 single INA C7 H71 single INA C7 H72 single INA O8 C9 single INA C9 O10 double INA C9 N20 single INA C11 C12 single INA C11 C16 single INA C11 N20 single INA C11 H11 single INA C12 C13 single INA C12 H121 single INA C12 H122 single INA C13 C14 single INA C13 C15 single INA C13 H13 single INA C14 H141 single INA C14 H142 single INA C14 H143 single INA C15 H151 single INA C15 H152 single INA C15 H153 single INA C16 O17 double INA C16 N18 single INA N18 N19 single INA N18 HN8 single INA N19 C21 single INA N19 HN9 single INA N20 HN0 single INA C21 O22 double INA C21 N41 single INA C23 C24 double INA C23 C28 single INA C23 H23 single INA C24 C25 single INA C24 H24 single INA C25 C26 double INA C25 H25 single INA C26 C27 single INA C26 C29 single INA C27 C28 double INA C27 H27 single INA C28 H28 single INA C29 O30 single INA C29 H291 single INA C29 H292 single INA O30 C31 single INA C31 O32 double INA C31 N42 single INA C33 C34 single INA C33 C38 single INA C33 N42 single INA C33 H33 single INA C34 C35 single INA C34 H341 single INA C34 H342 single INA C35 C36 single INA C35 C37 single INA C35 H35 single INA C36 H361 single INA C36 H362 single INA C36 H363 single INA C37 H371 single INA C37 H372 single INA C37 H373 single INA C38 O39 double INA C38 N40 single INA N40 N41 single INA N40 HN4 single INA N41 HN1 single INA N42 HN2 single # data_comp_INB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INB 'C1'' C . 0.000 INB 'C2'' C . 0.000 INB 'C3'' C . 0.000 INB 'O1'' O . 0.000 INB 'O3'' O . 0.000 INB 'N2'' N . 0.000 INB 'C'' C . 0.000 INB 'O'' O . 0.000 INB 'CM'' C . 0.000 INB P P . 0.000 INB O1P O . 0.000 INB O2P O . 0.000 INB O3P O . 0.000 INB C1" C . 0.000 INB C2" C . 0.000 INB S S . 0.000 INB CM" C . 0.000 INB C1 C . 0.000 INB C2 C . 0.000 INB C3 C . 0.000 INB C4 C . 0.000 INB C5 C . 0.000 INB C6 C . 0.000 INB C7 C . 0.000 INB C8 C . 0.000 INB C9 C . 0.000 INB C10 C . 0.000 INB C11 C . 0.000 INB C12 C . 0.000 INB C13 C . 0.000 INB C14 C . 0.000 INB C15 C . 0.000 INB C16 C . 0.000 INB C17 C . 0.000 INB C18 C . 0.000 INB 'H1'1' H . 0.000 INB 'H1'2' H . 0.000 INB 'H2'' H . 0.000 INB 'H3'1' H . 0.000 INB 'H3'2' H . 0.000 INB 'HN2'' H . 0.000 INB 'HM'1' H . 0.000 INB 'HM'2' H . 0.000 INB 'HM'3' H . 0.000 INB HOP2 H . 0.000 INB H1"1 H . 0.000 INB H1"2 H . 0.000 INB H2"1 H . 0.000 INB H2"2 H . 0.000 INB HM"1 H . 0.000 INB HM"2 H . 0.000 INB HM"3 H . 0.000 INB H11 H . 0.000 INB H12 H . 0.000 INB H21 H . 0.000 INB H22 H . 0.000 INB H31 H . 0.000 INB H32 H . 0.000 INB H41 H . 0.000 INB H42 H . 0.000 INB H51 H . 0.000 INB H52 H . 0.000 INB H61 H . 0.000 INB H62 H . 0.000 INB H71 H . 0.000 INB H72 H . 0.000 INB H81 H . 0.000 INB H82 H . 0.000 INB H91 H . 0.000 INB H92 H . 0.000 INB H101 H . 0.000 INB H102 H . 0.000 INB H111 H . 0.000 INB H112 H . 0.000 INB H121 H . 0.000 INB H122 H . 0.000 INB H131 H . 0.000 INB H132 H . 0.000 INB H141 H . 0.000 INB H142 H . 0.000 INB H151 H . 0.000 INB H152 H . 0.000 INB H161 H . 0.000 INB H162 H . 0.000 INB H171 H . 0.000 INB H172 H . 0.000 INB H181 H . 0.000 INB H182 H . 0.000 INB H183 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type INB 'C1'' 'C2'' single INB 'C1'' 'O1'' single INB 'C1'' 'H1'1' single INB 'C1'' 'H1'2' single INB 'C2'' 'C3'' single INB 'C2'' 'N2'' single INB 'C2'' 'H2'' single INB 'C3'' 'O3'' single INB 'C3'' 'H3'1' single INB 'C3'' 'H3'2' single INB 'O1'' C1 single INB 'O3'' P single INB 'N2'' 'C'' single INB 'N2'' 'HN2'' single INB 'C'' 'O'' double INB 'C'' 'CM'' single INB 'CM'' 'HM'1' single INB 'CM'' 'HM'2' single INB 'CM'' 'HM'3' single INB P O1P double INB P O2P single INB P O3P single INB O2P HOP2 single INB O3P C1" single INB C1" C2" single INB C1" H1"1 single INB C1" H1"2 single INB C2" S single INB C2" H2"1 single INB C2" H2"2 single INB S CM" single INB CM" HM"1 single INB CM" HM"2 single INB CM" HM"3 single INB C1 C2 single INB C1 H11 single INB C1 H12 single INB C2 C3 single INB C2 H21 single INB C2 H22 single INB C3 C4 single INB C3 H31 single INB C3 H32 single INB C4 C5 single INB C4 H41 single INB C4 H42 single INB C5 C6 single INB C5 H51 single INB C5 H52 single INB C6 C7 single INB C6 H61 single INB C6 H62 single INB C7 C8 single INB C7 H71 single INB C7 H72 single INB C8 C9 single INB C8 H81 single INB C8 H82 single INB C9 C10 single INB C9 H91 single INB C9 H92 single INB C10 C11 single INB C10 H101 single INB C10 H102 single INB C11 C12 single INB C11 H111 single INB C11 H112 single INB C12 C13 single INB C12 H121 single INB C12 H122 single INB C13 C14 single INB C13 H131 single INB C13 H132 single INB C14 C15 single INB C14 H141 single INB C14 H142 single INB C15 C16 single INB C15 H151 single INB C15 H152 single INB C16 C17 single INB C16 H161 single INB C16 H162 single INB C17 C18 single INB C17 H171 single INB C17 H172 single INB C18 H181 single INB C18 H182 single INB C18 H183 single # data_comp_INC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INC CA1 C . 0.000 INC C1 C . 0.000 INC O1 O . 0.000 INC N2 N . 0.000 INC OH2 O . 0.000 INC CA2 C . 0.000 INC CB2 C . 0.000 INC CG2 C . 0.000 INC CD1 C . 0.000 INC CD2 C . 0.000 INC C2 C . 0.000 INC O2 O . 0.000 INC O3 O . 0.000 INC C3 C . 0.000 INC HA11 H . 0.000 INC HA12 H . 0.000 INC HA13 H . 0.000 INC HO2 H . 0.000 INC HA2 H . 0.000 INC HB21 H . 0.000 INC HB22 H . 0.000 INC HG2 H . 0.000 INC HD11 H . 0.000 INC HD12 H . 0.000 INC HD13 H . 0.000 INC HD21 H . 0.000 INC HD22 H . 0.000 INC HD23 H . 0.000 INC H31 H . 0.000 INC H32 H . 0.000 INC H33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type INC CA1 C1 single INC CA1 HA11 single INC CA1 HA12 single INC CA1 HA13 single INC C1 O1 double INC C1 N2 single INC N2 OH2 single INC N2 CA2 single INC OH2 HO2 single INC CA2 CB2 single INC CA2 C2 single INC CA2 HA2 single INC CB2 CG2 single INC CB2 HB21 single INC CB2 HB22 single INC CG2 CD1 single INC CG2 CD2 single INC CG2 HG2 single INC CD1 HD11 single INC CD1 HD12 single INC CD1 HD13 single INC CD2 HD21 single INC CD2 HD22 single INC CD2 HD23 single INC C2 O2 double INC C2 O3 single INC O3 C3 single INC C3 H31 single INC C3 H32 single INC C3 H33 single # data_comp_IND # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IND N1 N . 0.000 IND C2 C . 0.000 IND C3 C . 0.000 IND C4 C . 0.000 IND C5 C . 0.000 IND C6 C . 0.000 IND C7 C . 0.000 IND C8 C . 0.000 IND C9 C . 0.000 IND HN1 H . 0.000 IND H2 H . 0.000 IND H3 H . 0.000 IND H4 H . 0.000 IND H5 H . 0.000 IND H6 H . 0.000 IND H7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type IND N1 C2 single IND N1 C8 single IND N1 HN1 single IND C2 C3 double IND C2 H2 single IND C3 C9 single IND C3 H3 single IND C4 C5 double IND C4 C9 single IND C4 H4 single IND C5 C6 single IND C5 H5 single IND C6 C7 double IND C6 H6 single IND C7 C8 single IND C7 H7 single IND C8 C9 double # data_comp_INN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INN N1 N . 0.000 INN C2 C . 0.000 INN O2 O . 0.000 INN N3 N . 0.000 INN C4 C . 0.000 INN O4 O . 0.000 INN C5 C . 0.000 INN C6 C . 0.000 INN C8 C . 0.000 INN C9 C . 0.000 INN C10 C . 0.000 INN C11 C . 0.000 INN C12 C . 0.000 INN N N . 0.000 INN C C . 0.000 INN O O . 0.000 INN C0 C . 0.000 INN CA C . 0.000 INN CB C . 0.000 INN C1 C . 0.000 INN C3 C . 0.000 INN O1 O . 0.000 INN C7 C . 0.000 INN N2 N . 0.000 INN C13 C . 0.000 INN O3 O . 0.000 INN C14 C . 0.000 INN C15 C . 0.000 INN N4 N . 0.000 INN HN1 H . 0.000 INN H21 H . 0.000 INN H22 H . 0.000 INN H23 H . 0.000 INN HN3 H . 0.000 INN HO4 H . 0.000 INN H5 H . 0.000 INN H81 H . 0.000 INN H82 H . 0.000 INN H83 H . 0.000 INN H91 H . 0.000 INN H92 H . 0.000 INN H93 H . 0.000 INN H11 H . 0.000 INN H121 H . 0.000 INN H122 H . 0.000 INN H123 H . 0.000 INN HN H . 0.000 INN H01 H . 0.000 INN H02 H . 0.000 INN HA H . 0.000 INN HB1 H . 0.000 INN HB2 H . 0.000 INN H1 H . 0.000 INN H31 H . 0.000 INN H32 H . 0.000 INN H33 H . 0.000 INN H71 H . 0.000 INN H72 H . 0.000 INN H73 H . 0.000 INN HN2 H . 0.000 INN H141 H . 0.000 INN H142 H . 0.000 INN H151 H . 0.000 INN H152 H . 0.000 INN HN41 H . 0.000 INN HN42 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type INN N1 C4 single INN N1 C5 single INN N1 HN1 single INN C2 C1 single INN C2 H21 single INN C2 H22 single INN C2 H23 single INN O2 C10 double INN N3 C13 single INN N3 C14 single INN N3 HN3 single INN C4 CA single INN C4 O1 double INN O4 N single INN O4 HO4 single INN C5 C6 single INN C5 C10 single INN C5 H5 single INN C6 C8 single INN C6 C9 single INN C6 C7 single INN C8 H81 single INN C8 H82 single INN C8 H83 single INN C9 H91 single INN C9 H92 single INN C9 H93 single INN C10 N2 single INN C11 C12 single INN C11 N2 single INN C11 C13 single INN C11 H11 single INN C12 H121 single INN C12 H122 single INN C12 H123 single INN N C single INN N HN single INN C O double INN C C0 single INN C0 CA single INN C0 H01 single INN C0 H02 single INN CA CB single INN CA HA single INN CB C1 single INN CB HB1 single INN CB HB2 single INN C1 C3 single INN C1 H1 single INN C3 H31 single INN C3 H32 single INN C3 H33 single INN C7 H71 single INN C7 H72 single INN C7 H73 single INN N2 HN2 single INN C13 O3 double INN C14 C15 single INN C14 H141 single INN C14 H142 single INN C15 N4 single INN C15 H151 single INN C15 H152 single INN N4 HN41 single INN N4 HN42 single # data_comp_INO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INO N1 N . 1.000 INO C2 C . 0.000 INO C3 C . 0.000 INO C4 C . 0.000 INO C5 C . 0.000 INO C6 C . 0.000 INO C7 C . 0.000 INO O1 O . 0.000 INO O2 O . 0.000 INO O3 O . 0.000 INO O4 O . -1.000 INO H3 H . 0.000 INO H5 H . 0.000 INO H6 H . 0.000 INO HO2 H . 0.000 INO HO3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type INO N1 C2 single INO N1 C6 double INO N1 O4 single INO C2 C3 double INO C2 O3 single INO C3 C4 single INO C3 H3 single INO C4 C5 double INO C4 C7 single INO C5 C6 single INO C5 H5 single INO C6 H6 single INO C7 O1 double INO C7 O2 single INO O2 HO2 single INO O3 HO3 single # ------------------------------------------------------