# ------------------------------------------------ # # --- 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 TBT TBT '8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRAC' non-polymer 37 21 M TBU TBU 'TERTIARY-BUTYL ALCOHOL ' non-polymer 15 5 M TBZ TBZ '2"-(4-METHOXYPHENYL)-5-(3-AMINO-1-P ' non-polymer 70 41 M TC4 TC4 'BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLC' non-polymer 60 26 M TCA TCA 'PHENYLETHYLENECARBOXYLIC ACID ' non-polymer 19 11 M TCH TCH 'TAUROCHOLIC ACID ' non-polymer 80 35 M TCK TCK 'N-TOSYL-L-LYSINYL METHYL KETONE ' non-polymer 42 20 M TCL TCL 'TRICLOSAN ' non-polymer 24 17 M TCM TCM 'THIOCAMPHOR ' non-polymer 27 11 M TCN TCN 'TETRACYANONICKELATE ION ' non-polymer 9 9 M TCP TCP '5"-METHYLTHYMIDINE ' non-polymer 34 18 M TCR TCR 'CYCLOMETHYLTRYPTOPHAN ' non-polymer 28 16 M TCS TCS '4-CHLORO-2-HYDROXYPHENYL 2,4-DICHLOR' non-polymer 24 17 M TDB TDB '6-METHYL-2(PROPANE-1-SULFONYL)-2H-TH' non-polymer 30 17 M TDG TDG 'THIODIGALACTOSIDE ' non-polymer 45 23 M TDP TDP 'THIAMIN DIPHOSPHATE ' non-polymer 44 26 M TDR TDR 'THYMINE ' non-polymer 15 9 M TEA TEA 'TRIETHYLAMMONIUM ION ' non-polymer 23 7 M TEM TEM 'N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-T' non-polymer 22 11 M TEP TEP 'THEOPHYLLINE ' non-polymer 21 13 M TER TER 'N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)' non-polymer 40 14 M TES TES 'TESTOSTERONE ' non-polymer 49 21 M TET TET 'URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOS' non-polymer 81 50 M TFH TFH 'NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE' non-polymer 2 2 M TFI TFI '2-[5-METHANESULFONYLAMINO-2-(4-AMINO' non-polymer 55 33 M TFK TFK '3-[[(METHYLAMINO)SULFONYL]AMINO]-2-O' non-polymer 56 33 M TFP TFP '10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROP' non-polymer 52 28 M THA THA 'TACRINE ' non-polymer 29 15 M THB THB 'TETRAHYDROBIOPTERIN ' non-polymer 32 17 M THC THC 'N-METHYLCARBONYLTHREONINE ' non-polymer 22 11 M THE THE 'THREONATE ION ' non-polymer 16 9 M THF THF '5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID' non-polymer 57 34 M THI THI 'THIAZOLO-3-PHENYLISOINDOL-1-ONE ' non-polymer 32 19 M THJ THJ 'TETRATHIONATE ' non-polymer 5 5 M THK THK '4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUOR' non-polymer 56 29 M THM THM 'THYMIDINE ' non-polymer 31 17 M THO THO 'REDUCED THREONINE ' non-polymer 18 7 M THS THS 'THYMIDINE-5"-(DITHIO)PHOSPHATE ' non-polymer 36 21 M THT THT 'TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTE' non-polymer 63 24 M THX THX '6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAH' non-polymer 126 73 M THZ THZ 'BENZOTHIAZOLE ' non-polymer 14 9 M TI1 TI1 '[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA' non-polymer 54 26 M TI2 TI2 '(2-SULFANYL-3-PHENYLPROPANOYL)-PHE-T' non-polymer 63 35 M TI3 TI3 '[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-' non-polymer 53 29 M TIA TIA '2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZO' non-polymer 28 16 M TIB TIB '4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer 41 21 M TIH TIH 'BETA(2-THIENYL)ALANINE ' non-polymer 20 11 M TLX TLX 'N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO' non-polymer 43 16 M TM5 TM5 'THIO-MALTOPENTAOSE ' non-polymer 108 56 M TM6 TM6 'THIO-MALTOHEXAOSE ' non-polymer 129 67 M TMB TMB 'N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMET' non-polymer 36 15 M TMD TMD '(6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIM' non-polymer 35 14 M TMF TMF '5,10-METHYLENE-6-HYDROFOLIC ACID ' non-polymer 54 33 M TMM TMM '1,3,5-BENZENETRICARBOXYLIC ACID ' non-polymer 21 15 M TMP TMP 'THYMIDINE-5"-PHOSPHATE ' non-polymer 36 21 M TMQ TMQ 'TRIMETREXATE ' non-polymer 51 27 M TMR TMR '2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBO' non-polymer 25 11 M TMT TMT '2,3,4-TRIMETHYL-1,3-THIAZOLE ' non-polymer 18 8 M TMZ TMZ '3,4,5-TRIMETHYL-1,3-THIAZOLE ' non-polymer 18 8 M TNB TNB 'S-(2,3,6-TRINITROPHENYL)CYSTEINE ' non-polymer 30 22 M TNK TNK '6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROP' non-polymer 51 27 M TNP TNP '3,5,6,8-TETRAMETHYL-N-METHYL PHENANT' non-polymer 38 19 M TNT TNT '1,3-BIS(AMIDINOPHENOXY)PROPANE ' non-polymer 43 23 M TOA TOA '3-DEOXY-3-AMINO GLUCOSE ' non-polymer 26 12 M TOB TOB '1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE' non-polymer 26 10 M TOC TOC '2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE ' non-polymer 27 11 M TOL TOL 'TOLRESTAT ' non-polymer 38 24 M TOP TOP 'TRIMETHOPRIM ' non-polymer 39 21 M TOT TOT '1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUN' non-polymer 115 57 M TP7 TP7 'PHOSPHORIC ACID N-(1-HYDROXY-7-MERCA' non-polymer 45 21 M TPA TPA 'TRANS-2-PHENYLCYCLOPROPYLAMINE ' non-polymer 22 10 M TPH TPH '2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GR' non-polymer 24 12 M TPI TPI '4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHON' non-polymer 46 29 M TPN TPN '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 37 20 M TPO TPO 'PHOSPHOTHREONINE ' non-polymer 22 12 M TPQ TPQ '2,4,5-TRIHYDROXYPHENYLALANINE ' non-polymer 26 15 M TPS TPS 'THIAMIN PHOSPHATE ' non-polymer 39 22 M TPT TPT '2,2":6",2""-TERPYRIDINE PLATINUM(II)' non-polymer 30 19 M TPV TPV 'N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6' non-polymer 75 42 M TPX TPX '(3R,4S)N-PARA-TOLUENESULPHONYL-3-ETH' non-polymer 38 21 M TRA TRA 'ACONITATE ION ' non-polymer 15 12 M TRB TRB '4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer 41 21 M TRC TRC 'TRICARBALLYLIC ACID ' non-polymer 20 12 M TRD TRD 'TRIDECANE ' non-polymer 41 13 M TRF TRF 'N1-FORMYL-TRYPTOPHAN ' non-polymer 29 17 M TRG TRG 'L-(N,N DIMETHYL)LYSINE ' non-polymer 30 12 M TRI TRI '1,2,4-TRIAZOLE ' non-polymer 8 5 M TRN TRN 'NZ2-TRYPTOPHAN ' non-polymer 26 15 M TRO TRO '2-HYDROXY-TRYPTOPHAN ' non-polymer 28 16 M TRZ TRZ 'TRAZEOLIDE ' non-polymer 51 23 M TS TS 'THYMIDINE-5"-THIOPHOSPHATE ' non-polymer 36 21 M TS2 TS2 '2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTY' non-polymer 95 48 M TS3 TS3 'BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AM' non-polymer 97 48 M TS4 TS4 'GLUTATHIONYLSPERMIDINE ' non-polymer 124 58 M TSA TSA '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-' non-polymer 28 16 M TSM TSM 'TERT-BUTYLSULFONYL GROUP ' non-polymer 16 7 M TSN TSN 'TRICHOSTATIN A ' non-polymer 44 22 M TSP TSP '3"-THIO-THYMIDINE-5"-PHOSPHATE ' non-polymer 36 21 M TXL TXL 'TAXOTERE ' non-polymer 111 58 M TYA TYA 'PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY' non-polymer 58 34 M TYD TYD 'DIPHOSPHAT ' non-polymer 41 25 M TYI TYI '3,5-DIIODOTRYROSINE ' non-polymer 24 15 M TYL TYL 'N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENO' non-polymer 20 11 M TYN TYN 'AMINOBENZOFURAZAN-O-TYROSINE ' non-polymer 39 23 M TYQ TYQ '3-AMINO-6-HYDROXY-TYROSINE ' non-polymer 27 15 M TYV TYV 'TYVELOSE ' non-polymer 22 10 M TYY TYY '3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA' non-polymer 25 15 M TZE TZE '2-(4-METHYL-THIAZOL-5-YL)-ETHANOL ' non-polymer 18 9 M TZL TZL '2-(SEC-BUTYL)THIAZOLE ' non-polymer 20 9 M U01 U01 '3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPY' non-polymer 40 23 M U02 U02 '[2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROX' non-polymer 79 41 M U03 U03 '4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROP' non-polymer 41 23 M U04 U04 '({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3' non-polymer 61 33 M U05 U05 '6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NIT' non-polymer 36 22 M U18 U18 '(S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-O' non-polymer 61 37 M U2G U2G 'URIDYLYL-2"-5"-PHOSPHO-GUANOSINE ' non-polymer 64 40 M U3P U3P '3"-URIDINEMONOPHOSPHATE ' non-polymer 34 21 M U5P U5P 'URIDINE-5"-MONOPHOSPHATE ' non-polymer 34 21 M U89 U89 'N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-' non-polymer 86 48 M UAP UAP '1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCU' non-polymer 23 15 M UC1 UC1 '[4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)' non-polymer 40 22 M UC2 UC2 'N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-' non-polymer 42 23 M UC3 UC3 '1-METHYL ETHYL 2-CHLORO-5-[[[(1-METH' non-polymer 38 20 M UC4 UC4 '1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,' non-polymer 41 23 M UD1 UD1 'URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAM' non-polymer 66 39 M UFG UFG 'URIDINE-5"-DIPHOSPHATE-4-DEOXY-4-FLU' non-polymer 59 36 M UFM UFM 'URIDINE-5"-DIPHOSPHATE-MANNOSE ' non-polymer 60 36 M UIN UIN '5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(' non-polymer 47 23 M UKC UKC '8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7' non-polymer 40 23 M UM3 UM3 '2"-DEOXYURIDINE 3"-MONOPHOSPHAT ' non-polymer 33 20 M UMA UMA 'URIDINE-5"-DIPHOSPHATE-N-ACETYLMURAM' non-polymer 85 49 M UMG UMG 'METHYL-UMBELLIFERTL-N-ACETYL-CHITOTR' non-polymer 102 55 M UND UND 'UNDECANE ' non-polymer 35 11 M UNI UNI '4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,1' non-polymer 64 36 M UNN UNN '(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-ME' non-polymer 47 28 M UP5 UP5 'P1-(ADENOSINE-5"-P5-(URIDINE-5')PENT' non-polymer 83 55 M UPA UPA 'URIDYLYL-2"-5"-PHOSPHO-ADENOSINE ' non-polymer 63 39 M UPP UPP 'PHENYL-URIDINE-5"-DIPHOSPHATE ' non-polymer 49 31 M UQ UQ 'UBIQUINONE-10 ' non-polymer 153 63 M UQ1 UQ1 'UBIQUINONE-1 ' non-polymer 36 18 M UQ2 UQ2 'UBIQUINONE-2 ' non-polymer 49 23 M UR2 UR2 '4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY' non-polymer 77 39 M URA URA 'URACIL ' non-polymer 12 8 M URE URE 'UREA ' non-polymer 8 4 M URF URF '5-FLUOROURACIL ' non-polymer 12 9 M URS URS 'N-PHENYLTHIOUREA ' non-polymer 18 10 M UVC UVC 'URIDINE-2",3"-VANADATE ' non-polymer 33 21 M V35 V35 'D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ET' non-polymer 31 17 M V36 V36 'L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ET' non-polymer 31 17 M V7O V7O 'META VANADATE ' non-polymer 26 26 M VAC VAC 'N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DI' non-polymer 88 46 M VAD VAD 'DEAMINOHYDROXYVALINE ' non-polymer 18 8 M VAF VAF 'METHYLVALINE ' non-polymer 21 8 M VAN VAN 'VANCOMYCIN ' non-polymer 178 101 M VAS VAS '2,3-DIMETHYL-BUTYRALDEHYDE ' non-polymer 18 7 M VAX VAX '4-EPI-VANCOSAMINYL DERIVATIVE OF VAN' non-polymer 202 111 M VDX VDX '5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXY' non-polymer 74 30 M VG1 VG1 'ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA' non-polymer 33 20 M VK3 VK3 'MENADIONE ' non-polymer 21 13 M VX VX 'O-ETHYLMETHYLPHOSPHONIC ACID ESTER G' non-polymer 14 6 M VXA VXA 'METHYLPHOSPHONIC ACID ESTER GROUP ' non-polymer 7 4 M W01 W01 '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer 45 24 M W02 W02 '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer 45 24 M W03 W03 '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer 46 24 M W33 W33 '5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZ' non-polymer 45 24 M W35 W35 '5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENO' non-polymer 45 23 M W42 W42 '5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-' non-polymer 57 31 M W43 W43 'ISOXAZ ' non-polymer 54 27 M W54 W54 '5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-' non-polymer 45 25 M W56 W56 '5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL' non-polymer 48 24 M W59 W59 '5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHE' non-polymer 57 27 M W71 W71 '5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHEN' non-polymer 51 25 M W84 W84 '5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PH' non-polymer 54 26 M W8R W8R '5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PH' non-polymer 54 26 M W91 W91 '5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-' non-polymer 39 23 M WO2 WO2 'OCTADECATUNGSTENYL DIPHOSPHATE ' non-polymer 82 82 M WW7 WW7 'N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHAL' non-polymer 43 22 M X X '2"-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-1' non-polymer 74 47 M X2F X2F '2-DEOXY-2-FLUORO XYLOPYRANOSE ' non-polymer 19 10 M XAN XAN 'XANTHINE ' non-polymer 15 11 M XAO XAO 'CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-MET' non-polymer 46 17 M XBP XBP 'XYLULOSE-1,5-BISPHOSPHATE ' non-polymer 30 18 M XDP XDP 'D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE' non-polymer 33 19 M XK2 XK2 '[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEX' non-polymer 84 46 M XL1 XL1 'ETHANETHIOL ' non-polymer 9 3 M XMP XMP 'XANTHOSINE-5"-MONOPHOSPHATE ' non-polymer 38 24 M XV6 XV6 '[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3' non-polymer 92 54 M Y3 Y3 '4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2' non-polymer 34 23 M YOF YOF '3-FLUOROTYROSINE ' non-polymer 24 14 M YYG YYG '4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,' non-polymer 69 40 M Z23 Z23 'DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-' non-polymer 48 29 M Z5A Z5A 'P1-(5"-ADENOSYL)P5-(5"-(3"AZIDO-3"-D' non-polymer 81 57 M ZAF ZAF 'O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L' non-polymer 60 33 M ZAP ZAP '[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDI' non-polymer 43 25 M ZEB ZEB '4-HYDROXY-3,4-DIHYDRO-ZEBULARINE ' non-polymer 31 17 M ZID ZID 'ISONICOTINIC-ACETYL-NICOTINAMIDE-ADE' non-polymer 82 52 M ZK9 ZK9 '[3-AMINOMETHYLPHENYL-OXY-]-[BENZAMID' non-polymer 48 28 M ZMR ZMR 'ZANAMIVIR ' non-polymer 43 23 M ZN3 ZN3 'ZINC ION, 1 WATER COORDINATED ' non-polymer 4 2 M ZNO ZNO 'ZINC ION, 2 WATERS COORDINATED ' non-polymer 7 3 M ZPR ZPR 'N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLI' non-polymer 46 24 M ZRA ZRA 'BENZOYL-ARGININE-ALANINE-METHYL KETO' non-polymer 56 27 M ZST ZST '3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMET' non-polymer 41 29 M ZYA ZYA 'BENZOYL-TYROSINE-ALANINE-METHYL KETO' non-polymer 52 28 M # ------------------------------------------------------ # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_TBT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TBT C4C C . 0.000 TBT C9C C . 0.000 TBT O3 O . 0.000 TBT C8B C . 0.000 TBT O2 O . 0.000 TBT C3B C . 0.000 TBT O1 O . 0.000 TBT C3A C . 0.000 TBT C2A C . 0.000 TBT C4A C . 0.000 TBT C1A C . 0.000 TBT C5A C . 0.000 TBT C4B C . 0.000 TBT C6A C . 0.000 TBT C7A C . 0.000 TBT C8A C . 0.000 TBT C5B C . 0.000 TBT C9B C . 0.000 TBT C11 C . 0.000 TBT C9A C . 0.000 TBT C10 C . 0.000 TBT H4C1 H . 0.000 TBT H9C H . 0.000 TBT H3 H . 0.000 TBT H8B H . 0.000 TBT HO2 H . 0.000 TBT H3B H . 0.000 TBT H1 H . 0.000 TBT H2A H . 0.000 TBT H1A H . 0.000 TBT H5A H . 0.000 TBT H6A H . 0.000 TBT H7A H . 0.000 TBT H8A H . 0.000 TBT H9A H . 0.000 TBT H10 H . 0.000 TBT H4C2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TBT C4C H4C1 single TBT C4C C9C single TBT C4C C4A single TBT C4C H4C2 single TBT C9C H9C single TBT C9C O3 single TBT C9C C8B single TBT O3 H3 single TBT C8B H8B single TBT C8B O2 single TBT C8B C3B single TBT O2 HO2 single TBT C3B H3B single TBT C3B O1 single TBT C3B C3A single TBT O1 H1 single TBT C3A C4A double TBT C3A C10 single TBT C2A H2A single TBT C2A C1A double TBT C2A C5B single TBT C4A C5A single TBT C1A H1A single TBT C1A C11 single TBT C5A H5A single TBT C5A C4B double TBT C4B C9B single TBT C4B C11 single TBT C6A H6A single TBT C6A C7A double TBT C6A C5B single TBT C7A H7A single TBT C7A C8A single TBT C8A H8A single TBT C8A C9A double TBT C5B C9B double TBT C9B C9A single TBT C11 C10 double TBT C9A H9A single TBT C10 H10 single # data_comp_TBU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TBU O O . 0.000 TBU C C . 0.000 TBU C1 C . 0.000 TBU C2 C . 0.000 TBU C3 C . 0.000 TBU HO H . 0.000 TBU H11 H . 0.000 TBU H12 H . 0.000 TBU H13 H . 0.000 TBU H21 H . 0.000 TBU H22 H . 0.000 TBU H23 H . 0.000 TBU H31 H . 0.000 TBU H32 H . 0.000 TBU 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 TBU O HO single TBU O C single TBU C C1 single TBU C C2 single TBU C C3 single TBU C1 H11 single TBU C1 H12 single TBU C1 H13 single TBU C2 H21 single TBU C2 H22 single TBU C2 H23 single TBU C3 H31 single TBU C3 H32 single TBU C3 H33 single # data_comp_TBZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TBZ N1 N . 1.000 TBZ C1 C . 0.000 TBZ C2 C . 0.000 TBZ N2 N . 0.000 TBZ C3 C . 0.000 TBZ C4 C . 0.000 TBZ C5 C . 0.000 TBZ C6 C . 0.000 TBZ C7 C . 0.000 TBZ C8 C . 0.000 TBZ C9 C . 0.000 TBZ C10 C . 0.000 TBZ N3 N . 0.000 TBZ C11 C . 0.000 TBZ N4 N . 0.000 TBZ C12 C . 0.000 TBZ C13 C . 0.000 TBZ C14 C . 0.000 TBZ C15 C . 0.000 TBZ C16 C . 0.000 TBZ C17 C . 0.000 TBZ N5 N . 0.000 TBZ C18 C . 0.000 TBZ N6 N . 0.000 TBZ C19 C . 0.000 TBZ C20 C . 0.000 TBZ C21 C . 0.000 TBZ C22 C . 0.000 TBZ C23 C . 0.000 TBZ C24 C . 0.000 TBZ N7 N . 0.000 TBZ C25 C . 0.000 TBZ N8 N . 0.000 TBZ C26 C . 0.000 TBZ C27 C . 0.000 TBZ C28 C . 0.000 TBZ C29 C . 0.000 TBZ C30 C . 0.000 TBZ C31 C . 0.000 TBZ O1 O . 0.000 TBZ C32 C . 0.000 TBZ HN11 H . 0.000 TBZ HN12 H . 0.000 TBZ HN13 H . 0.000 TBZ H1 H . 0.000 TBZ H21 H . 0.000 TBZ H22 H . 0.000 TBZ H31 H . 0.000 TBZ H32 H . 0.000 TBZ H41 H . 0.000 TBZ H42 H . 0.000 TBZ H6 H . 0.000 TBZ H9 H . 0.000 TBZ H10 H . 0.000 TBZ HN3 H . 0.000 TBZ H13 H . 0.000 TBZ H16 H . 0.000 TBZ H17 H . 0.000 TBZ HN5 H . 0.000 TBZ H20 H . 0.000 TBZ H23 H . 0.000 TBZ H24 H . 0.000 TBZ HN7 H . 0.000 TBZ H27 H . 0.000 TBZ H28 H . 0.000 TBZ H30 H . 0.000 TBZ H_31 H . 0.000 TBZ H321 H . 0.000 TBZ H322 H . 0.000 TBZ H323 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TBZ N1 C1 single TBZ N1 HN11 single TBZ N1 HN12 single TBZ N1 HN13 single TBZ C1 C2 single TBZ C1 C4 single TBZ C1 H1 single TBZ C2 N2 single TBZ C2 H21 single TBZ C2 H22 single TBZ N2 C3 single TBZ N2 C5 single TBZ C3 C4 single TBZ C3 H31 single TBZ C3 H32 single TBZ C4 H41 single TBZ C4 H42 single TBZ C5 C6 double TBZ C5 C10 single TBZ C6 C7 single TBZ C6 H6 single TBZ C7 C8 double TBZ C7 N3 single TBZ C8 C9 single TBZ C8 N4 single TBZ C9 C10 double TBZ C9 H9 single TBZ C10 H10 single TBZ N3 C11 single TBZ N3 HN3 single TBZ C11 C12 single TBZ C11 N4 double TBZ C12 C13 double TBZ C12 C17 single TBZ C13 C14 single TBZ C13 H13 single TBZ C14 C15 double TBZ C14 N5 single TBZ C15 C16 single TBZ C15 N6 single TBZ C16 C17 double TBZ C16 H16 single TBZ C17 H17 single TBZ N5 C18 single TBZ N5 HN5 single TBZ C18 C19 single TBZ C18 N6 double TBZ C19 C20 double TBZ C19 C24 single TBZ C20 C21 single TBZ C20 H20 single TBZ C21 C22 double TBZ C21 N7 single TBZ C22 C23 single TBZ C22 N8 single TBZ C23 C24 double TBZ C23 H23 single TBZ C24 H24 single TBZ N7 C25 single TBZ N7 HN7 single TBZ C25 C26 single TBZ C25 N8 double TBZ C26 C27 single TBZ C26 C31 double TBZ C27 C28 double TBZ C27 H27 single TBZ C28 C29 single TBZ C28 H28 single TBZ C29 C30 double TBZ C29 O1 single TBZ C30 C31 single TBZ C30 H30 single TBZ C31 H_31 single TBZ O1 C32 single TBZ C32 H321 single TBZ C32 H322 single TBZ C32 H323 single # data_comp_TC4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TC4 C1 C . 0.000 TC4 C2 C . 0.000 TC4 C3 C . 0.000 TC4 C4 C . 0.000 TC4 C5 C . 0.000 TC4 C6 C . 0.000 TC4 C7 C . 0.000 TC4 C8 C . 0.000 TC4 C9 C . 0.000 TC4 C10 C . 0.000 TC4 C11 C . 0.000 TC4 C12 C . 0.000 TC4 C13 C . 0.000 TC4 C14 C . 0.000 TC4 C15 C . 0.000 TC4 C16 C . 0.000 TC4 C17 C . 0.000 TC4 N1 N . 0.000 TC4 N2 N . 0.000 TC4 O1 O . 0.000 TC4 O2 O . 0.000 TC4 O3 O . 0.000 TC4 O4 O . 0.000 TC4 O5 O . 0.000 TC4 O6 O . 0.000 TC4 P1 P . 0.000 TC4 H11 H . 0.000 TC4 H12 H . 0.000 TC4 H21 H . 0.000 TC4 H22 H . 0.000 TC4 H31 H . 0.000 TC4 H32 H . 0.000 TC4 H41 H . 0.000 TC4 H42 H . 0.000 TC4 H43 H . 0.000 TC4 H51 H . 0.000 TC4 H52 H . 0.000 TC4 H6 H . 0.000 TC4 H81 H . 0.000 TC4 H82 H . 0.000 TC4 H91 H . 0.000 TC4 H92 H . 0.000 TC4 H101 H . 0.000 TC4 H102 H . 0.000 TC4 H111 H . 0.000 TC4 H112 H . 0.000 TC4 H113 H . 0.000 TC4 H121 H . 0.000 TC4 H122 H . 0.000 TC4 H141 H . 0.000 TC4 H142 H . 0.000 TC4 H151 H . 0.000 TC4 H152 H . 0.000 TC4 H161 H . 0.000 TC4 H162 H . 0.000 TC4 H171 H . 0.000 TC4 H172 H . 0.000 TC4 H173 H . 0.000 TC4 H1 H . 0.000 TC4 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 TC4 C1 C2 single TC4 C1 P1 single TC4 C1 H11 single TC4 C1 H12 single TC4 C2 C3 single TC4 C2 H21 single TC4 C2 H22 single TC4 C3 C4 single TC4 C3 H31 single TC4 C3 H32 single TC4 C4 H41 single TC4 C4 H42 single TC4 C4 H43 single TC4 C5 C6 single TC4 C5 O2 single TC4 C5 H51 single TC4 C5 H52 single TC4 C6 C12 single TC4 C6 O3 single TC4 C6 H6 single TC4 C7 O3 single TC4 C7 O4 double TC4 C7 N1 single TC4 C8 C9 single TC4 C8 N1 single TC4 C8 H81 single TC4 C8 H82 single TC4 C9 C10 single TC4 C9 H91 single TC4 C9 H92 single TC4 C10 C11 single TC4 C10 H101 single TC4 C10 H102 single TC4 C11 H111 single TC4 C11 H112 single TC4 C11 H113 single TC4 C12 O5 single TC4 C12 H121 single TC4 C12 H122 single TC4 C13 O5 single TC4 C13 O6 double TC4 C13 N2 single TC4 C14 C15 single TC4 C14 N2 single TC4 C14 H141 single TC4 C14 H142 single TC4 C15 C16 single TC4 C15 H151 single TC4 C15 H152 single TC4 C16 C17 single TC4 C16 H161 single TC4 C16 H162 single TC4 C17 H171 single TC4 C17 H172 single TC4 C17 H173 single TC4 N1 H1 single TC4 N2 H2 single TC4 O1 P1 double TC4 O2 P1 single # data_comp_TCA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TCA C1 C . 0.000 TCA O O . 0.000 TCA OXT O . 0.000 TCA C2 C . 0.000 TCA C3 C . 0.000 TCA C31 C . 0.000 TCA C32 C . 0.000 TCA C33 C . 0.000 TCA C34 C . 0.000 TCA C35 C . 0.000 TCA C36 C . 0.000 TCA H2 H . 0.000 TCA H3 H . 0.000 TCA H32 H . 0.000 TCA H33 H . 0.000 TCA H34 H . 0.000 TCA H35 H . 0.000 TCA H36 H . 0.000 TCA 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 TCA C1 O double TCA C1 C2 single TCA C1 OXT single TCA OXT HXT single TCA C2 C3 double TCA C2 H2 single TCA C3 C31 single TCA C3 H3 single TCA C31 C32 double TCA C31 C36 single TCA C32 C33 single TCA C32 H32 single TCA C33 C34 double TCA C33 H33 single TCA C34 C35 single TCA C34 H34 single TCA C35 C36 double TCA C35 H35 single TCA C36 H36 single # data_comp_TCH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TCH C1 C . 0.000 TCH C2 C . 0.000 TCH C3 C . 0.000 TCH O3 O . 0.000 TCH C4 C . 0.000 TCH C5 C . 0.000 TCH C6 C . 0.000 TCH C7 C . 0.000 TCH O7 O . 0.000 TCH C8 C . 0.000 TCH C9 C . 0.000 TCH C10 C . 0.000 TCH C11 C . 0.000 TCH C12 C . 0.000 TCH O12 O . 0.000 TCH C13 C . 0.000 TCH C14 C . 0.000 TCH C15 C . 0.000 TCH C16 C . 0.000 TCH C17 C . 0.000 TCH C18 C . 0.000 TCH C19 C . 0.000 TCH C20 C . 0.000 TCH C21 C . 0.000 TCH C22 C . 0.000 TCH C23 C . 0.000 TCH C24 C . 0.000 TCH N24 N . 0.000 TCH O24 O . 0.000 TCH C25 C . 0.000 TCH C26 C . 0.000 TCH S26 S . 0.000 TCH O1S O . 0.000 TCH O2S O . 0.000 TCH O3S O . 0.000 TCH H11 H . 0.000 TCH H12 H . 0.000 TCH H21 H . 0.000 TCH H22 H . 0.000 TCH H3 H . 0.000 TCH HO3 H . 0.000 TCH H41 H . 0.000 TCH H42 H . 0.000 TCH H5 H . 0.000 TCH H61 H . 0.000 TCH H62 H . 0.000 TCH H7 H . 0.000 TCH HO7 H . 0.000 TCH H8 H . 0.000 TCH H9 H . 0.000 TCH H111 H . 0.000 TCH H112 H . 0.000 TCH H_12 H . 0.000 TCH HO2 H . 0.000 TCH H14 H . 0.000 TCH H151 H . 0.000 TCH H152 H . 0.000 TCH H161 H . 0.000 TCH H162 H . 0.000 TCH H17 H . 0.000 TCH H181 H . 0.000 TCH H182 H . 0.000 TCH H183 H . 0.000 TCH H191 H . 0.000 TCH H192 H . 0.000 TCH H193 H . 0.000 TCH H20 H . 0.000 TCH H211 H . 0.000 TCH H212 H . 0.000 TCH H213 H . 0.000 TCH H221 H . 0.000 TCH H222 H . 0.000 TCH H231 H . 0.000 TCH H232 H . 0.000 TCH HN4 H . 0.000 TCH H251 H . 0.000 TCH H252 H . 0.000 TCH H261 H . 0.000 TCH H262 H . 0.000 TCH HOS H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TCH C1 C2 single TCH C1 C10 single TCH C1 H11 single TCH C1 H12 single TCH C2 C3 single TCH C2 H21 single TCH C2 H22 single TCH C3 O3 single TCH C3 C4 single TCH C3 H3 single TCH O3 HO3 single TCH C4 C5 single TCH C4 H41 single TCH C4 H42 single TCH C5 C6 single TCH C5 C10 single TCH C5 H5 single TCH C6 C7 single TCH C6 H61 single TCH C6 H62 single TCH C7 O7 single TCH C7 C8 single TCH C7 H7 single TCH O7 HO7 single TCH C8 C9 single TCH C8 C14 single TCH C8 H8 single TCH C9 C10 single TCH C9 C11 single TCH C9 H9 single TCH C10 C19 single TCH C11 C12 single TCH C11 H111 single TCH C11 H112 single TCH C12 O12 single TCH C12 C13 single TCH C12 H_12 single TCH O12 HO2 single TCH C13 C14 single TCH C13 C17 single TCH C13 C18 single TCH C14 C15 single TCH C14 H14 single TCH C15 C16 single TCH C15 H151 single TCH C15 H152 single TCH C16 C17 single TCH C16 H161 single TCH C16 H162 single TCH C17 C20 single TCH C17 H17 single TCH C18 H181 single TCH C18 H182 single TCH C18 H183 single TCH C19 H191 single TCH C19 H192 single TCH C19 H193 single TCH C20 C21 single TCH C20 C22 single TCH C20 H20 single TCH C21 H211 single TCH C21 H212 single TCH C21 H213 single TCH C22 C23 single TCH C22 H221 single TCH C22 H222 single TCH C23 C24 single TCH C23 H231 single TCH C23 H232 single TCH C24 N24 single TCH C24 O24 double TCH N24 C25 single TCH N24 HN4 single TCH C25 C26 single TCH C25 H251 single TCH C25 H252 single TCH C26 S26 single TCH C26 H261 single TCH C26 H262 single TCH S26 O1S double TCH S26 O2S double TCH S26 O3S single TCH O3S HOS single # data_comp_TCK # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TCK C1 C . 0.000 TCK C2 C . 0.000 TCK C3 C . 0.000 TCK C4 C . 0.000 TCK C5 C . 0.000 TCK C6 C . 0.000 TCK C7 C . 0.000 TCK S S . 0.000 TCK OS1 O . 0.000 TCK OS2 O . 0.000 TCK N N . 0.000 TCK CA C . 0.000 TCK C C . 0.000 TCK O O . 0.000 TCK C8 C . 0.000 TCK CB C . 0.000 TCK CG C . 0.000 TCK CD C . 0.000 TCK CE C . 0.000 TCK NZ N . 0.000 TCK H11 H . 0.000 TCK H12 H . 0.000 TCK H13 H . 0.000 TCK H3 H . 0.000 TCK H4 H . 0.000 TCK H5 H . 0.000 TCK H6 H . 0.000 TCK HN H . 0.000 TCK HA H . 0.000 TCK H81 H . 0.000 TCK H82 H . 0.000 TCK H83 H . 0.000 TCK HB1 H . 0.000 TCK HB2 H . 0.000 TCK HG1 H . 0.000 TCK HG2 H . 0.000 TCK HD1 H . 0.000 TCK HD2 H . 0.000 TCK HE1 H . 0.000 TCK HE2 H . 0.000 TCK HNZ1 H . 0.000 TCK 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 TCK C1 C2 single TCK C1 H11 single TCK C1 H12 single TCK C1 H13 single TCK C2 C3 double TCK C2 C4 single TCK C3 C5 single TCK C3 H3 single TCK C4 C6 double TCK C4 H4 single TCK C5 C7 double TCK C5 H5 single TCK C6 C7 single TCK C6 H6 single TCK C7 S single TCK S N single TCK S OS1 double TCK S OS2 double TCK N CA single TCK N HN single TCK CA C single TCK CA CB single TCK CA HA single TCK C O double TCK C C8 single TCK C8 H81 single TCK C8 H82 single TCK C8 H83 single TCK CB CG single TCK CB HB1 single TCK CB HB2 single TCK CG CD single TCK CG HG1 single TCK CG HG2 single TCK CD CE single TCK CD HD1 single TCK CD HD2 single TCK CE NZ single TCK CE HE1 single TCK CE HE2 single TCK NZ HNZ1 single TCK NZ HNZ2 single # data_comp_TCL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TCL C1 C . 0.000 TCL C2 C . 0.000 TCL C6 C . 0.000 TCL C5 C . 0.000 TCL C4 C . 0.000 TCL C3 C . 0.000 TCL C11 C . 0.000 TCL C10 C . 0.000 TCL C9 C . 0.000 TCL C8 C . 0.000 TCL C12 C . 0.000 TCL C13 C . 0.000 TCL O7 O . 0.000 TCL CL14 CL . 0.000 TCL CL15 CL . 0.000 TCL CL16 CL . 0.000 TCL O17 O . 0.000 TCL H11 H . 0.000 TCL H31 H . 0.000 TCL H41 H . 0.000 TCL H101 H . 0.000 TCL H121 H . 0.000 TCL H131 H . 0.000 TCL H171 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TCL C1 C2 double TCL C1 C6 single TCL C1 H11 single TCL C2 C3 single TCL C2 CL14 single TCL C6 C5 double TCL C6 O17 single TCL C5 C4 single TCL C5 O7 single TCL C4 C3 double TCL C4 H41 single TCL C3 H31 single TCL C11 C10 double TCL C11 C12 single TCL C11 CL15 single TCL C10 C9 single TCL C10 H101 single TCL C9 C8 double TCL C9 CL16 single TCL C8 C13 single TCL C8 O7 single TCL C12 C13 double TCL C12 H121 single TCL C13 H131 single TCL O17 H171 single # data_comp_TCM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TCM C1 C . 0.000 TCM C2 C . 0.000 TCM C3 C . 0.000 TCM C4 C . 0.000 TCM C5 C . 0.000 TCM C6 C . 0.000 TCM C7 C . 0.000 TCM C8 C . 0.000 TCM C9 C . 0.000 TCM C10 C . 0.000 TCM S2 S . 0.000 TCM H31 H . 0.000 TCM H32 H . 0.000 TCM H4 H . 0.000 TCM H51 H . 0.000 TCM H52 H . 0.000 TCM H61 H . 0.000 TCM H62 H . 0.000 TCM H81 H . 0.000 TCM H82 H . 0.000 TCM H83 H . 0.000 TCM H91 H . 0.000 TCM H92 H . 0.000 TCM H93 H . 0.000 TCM H101 H . 0.000 TCM H102 H . 0.000 TCM H103 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TCM C1 C2 single TCM C1 C6 single TCM C1 C7 single TCM C1 C10 single TCM C2 C3 single TCM C2 S2 double TCM C3 C4 single TCM C3 H31 single TCM C3 H32 single TCM C4 C5 single TCM C4 C7 single TCM C4 H4 single TCM C5 C6 single TCM C5 H51 single TCM C5 H52 single TCM C6 H61 single TCM C6 H62 single TCM C7 C8 single TCM C7 C9 single TCM C8 H81 single TCM C8 H82 single TCM C8 H83 single TCM C9 H91 single TCM C9 H92 single TCM C9 H93 single TCM C10 H101 single TCM C10 H102 single TCM C10 H103 single # data_comp_TCN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TCN NI NI . -2.000 TCN C1 C . 0.000 TCN N1 N . 0.000 TCN C2 C . 0.000 TCN N2 N . 0.000 TCN C3 C . 0.000 TCN N3 N . 0.000 TCN C4 C . 0.000 TCN N4 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 TCN NI C1 single TCN NI C2 single TCN NI C3 single TCN NI C4 single TCN C1 N1 triple TCN C2 N2 triple TCN C3 N3 triple TCN C4 N4 triple # data_comp_TCP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TCP CP C . 0.000 TCP O5* O . 0.000 TCP C5* C . 0.000 TCP C4* C . 0.000 TCP O4* O . 0.000 TCP C3* C . 0.000 TCP O3* O . 0.000 TCP C2* C . 0.000 TCP C1* C . 0.000 TCP N1 N . 0.000 TCP C2 C . 0.000 TCP O2 O . 0.000 TCP N3 N . 0.000 TCP C4 C . 0.000 TCP O4 O . 0.000 TCP C5 C . 0.000 TCP C5M C . 0.000 TCP C6 C . 0.000 TCP HP1 H . 0.000 TCP HP2 H . 0.000 TCP HP3 H . 0.000 TCP H5*1 H . 0.000 TCP H5*2 H . 0.000 TCP H4* H . 0.000 TCP H3* H . 0.000 TCP HO3* H . 0.000 TCP H2*1 H . 0.000 TCP H2*2 H . 0.000 TCP H1* H . 0.000 TCP HN3 H . 0.000 TCP H5M1 H . 0.000 TCP H5M2 H . 0.000 TCP H5M3 H . 0.000 TCP 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 TCP CP O5* single TCP CP HP1 single TCP CP HP2 single TCP CP HP3 single TCP O5* C5* single TCP C5* C4* single TCP C5* H5*1 single TCP C5* H5*2 single TCP C4* C3* single TCP C4* O4* single TCP C4* H4* single TCP O4* C1* single TCP C3* C2* single TCP C3* O3* single TCP C3* H3* single TCP O3* HO3* single TCP C2* C1* single TCP C2* H2*1 single TCP C2* H2*2 single TCP C1* N1 single TCP C1* H1* single TCP N1 C2 single TCP N1 C6 single TCP C2 O2 double TCP C2 N3 single TCP N3 C4 single TCP N3 HN3 single TCP C4 O4 double TCP C4 C5 single TCP C5 C6 double TCP C5 C5M single TCP C5M H5M1 single TCP C5M H5M2 single TCP C5M H5M3 single TCP C6 H6 single # data_comp_TCR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TCR N N . 0.000 TCR CA C . 0.000 TCR CB C . 0.000 TCR CG C . 0.000 TCR CD2 C . 0.000 TCR CE2 C . 0.000 TCR CE3 C . 0.000 TCR CD1 C . 0.000 TCR NE1 N . 0.000 TCR CZ2 C . 0.000 TCR CZ3 C . 0.000 TCR CH2 C . 0.000 TCR C9 C . 0.000 TCR C C . 0.000 TCR O2 O . 0.000 TCR O1 O . 0.000 TCR HN H . 0.000 TCR HA H . 0.000 TCR HB1 H . 0.000 TCR HB2 H . 0.000 TCR HE3 H . 0.000 TCR HNE H . 0.000 TCR HZ2 H . 0.000 TCR HZ3 H . 0.000 TCR HH2 H . 0.000 TCR H91 H . 0.000 TCR H92 H . 0.000 TCR 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 TCR N CA single TCR N C9 single TCR N HN single TCR CA CB single TCR CA C single TCR CA HA single TCR CB CG single TCR CB HB1 single TCR CB HB2 single TCR CG CD2 single TCR CG CD1 double TCR CD2 CE2 double TCR CD2 CE3 single TCR CE2 NE1 single TCR CE2 CZ2 single TCR CE3 CZ3 double TCR CE3 HE3 single TCR CD1 NE1 single TCR CD1 C9 single TCR NE1 HNE single TCR CZ2 CH2 double TCR CZ2 HZ2 single TCR CZ3 CH2 single TCR CZ3 HZ3 single TCR CH2 HH2 single TCR C9 H91 single TCR C9 H92 single TCR C O2 single TCR C O1 double TCR O2 HO2 single # data_comp_TCS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TCS C1 C . 0.000 TCS C2 C . 0.000 TCS C3 C . 0.000 TCS C4 C . 0.000 TCS C5 C . 0.000 TCS C6 C . 0.000 TCS O1 O . 0.000 TCS O2 O . 0.000 TCS CL1 CL . 0.000 TCS C7 C . 0.000 TCS C8 C . 0.000 TCS C9 C . 0.000 TCS C10 C . 0.000 TCS C11 C . 0.000 TCS C12 C . 0.000 TCS CL2 CL . 0.000 TCS CL3 CL . 0.000 TCS HO2 H . 0.000 TCS H3 H . 0.000 TCS H5 H . 0.000 TCS H6 H . 0.000 TCS H9 H . 0.000 TCS H11 H . 0.000 TCS 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 TCS C1 C2 double TCS C1 C6 single TCS C1 O1 single TCS C2 C3 single TCS C2 O2 single TCS C3 C4 double TCS C3 H3 single TCS C4 C5 single TCS C4 CL1 single TCS C5 C6 double TCS C5 H5 single TCS C6 H6 single TCS O1 C7 single TCS O2 HO2 single TCS C7 C8 double TCS C7 C12 single TCS C8 C9 single TCS C8 CL2 single TCS C9 C10 double TCS C9 H9 single TCS C10 C11 single TCS C10 CL3 single TCS C11 C12 double TCS C11 H11 single TCS C12 H12 single # data_comp_TDB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TDB S1 S . 0.000 TDB C7 C . 0.000 TDB C8 C . 0.000 TDB C12 C . 0.000 TDB C13 C . 0.000 TDB C14 C . 0.000 TDB C2 C . 0.000 TDB N2 N . 0.000 TDB N1 N . 0.000 TDB B1 B . 0.000 TDB O1 O . 0.000 TDB S15 S . 0.000 TDB O15 O . 0.000 TDB O16 O . 0.000 TDB C15 C . 0.000 TDB C16 C . 0.000 TDB C17 C . 0.000 TDB H81 H . 0.000 TDB H82 H . 0.000 TDB H83 H . 0.000 TDB H12 H . 0.000 TDB H2 H . 0.000 TDB HO1 H . 0.000 TDB H151 H . 0.000 TDB H152 H . 0.000 TDB H161 H . 0.000 TDB H162 H . 0.000 TDB H171 H . 0.000 TDB H172 H . 0.000 TDB 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 TDB S1 C7 single TDB S1 C14 single TDB C7 C8 single TDB C7 C12 double TDB C8 H81 single TDB C8 H82 single TDB C8 H83 single TDB C12 C13 single TDB C12 H12 single TDB C13 C14 double TDB C13 B1 single TDB C14 C2 single TDB C2 N2 double TDB C2 H2 single TDB N2 N1 single TDB N1 B1 single TDB N1 S15 single TDB B1 O1 single TDB O1 HO1 single TDB S15 O15 double TDB S15 O16 double TDB S15 C15 single TDB C15 C16 single TDB C15 H151 single TDB C15 H152 single TDB C16 C17 single TDB C16 H161 single TDB C16 H162 single TDB C17 H171 single TDB C17 H172 single TDB C17 H173 single # data_comp_TDG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TDG C1 C . 0.000 TDG S1 S . 0.000 TDG C2 C . 0.000 TDG O2 O . 0.000 TDG C3 C . 0.000 TDG O3 O . 0.000 TDG C4 C . 0.000 TDG O4 O . 0.000 TDG C5 C . 0.000 TDG O5 O . 0.000 TDG C6 C . 0.000 TDG O6 O . 0.000 TDG 'C1'' C . 0.000 TDG 'C2'' C . 0.000 TDG 'O2'' O . 0.000 TDG 'C3'' C . 0.000 TDG 'O3'' O . 0.000 TDG 'C4'' C . 0.000 TDG 'O4'' O . 0.000 TDG 'C5'' C . 0.000 TDG 'O5'' O . 0.000 TDG 'C6'' C . 0.000 TDG 'O6'' O . 0.000 TDG H1 H . 0.000 TDG H2 H . 0.000 TDG HO2 H . 0.000 TDG H3 H . 0.000 TDG HO3 H . 0.000 TDG H4 H . 0.000 TDG HO4 H . 0.000 TDG H5 H . 0.000 TDG H61 H . 0.000 TDG H62 H . 0.000 TDG HO6 H . 0.000 TDG 'H1'' H . 0.000 TDG 'H2'' H . 0.000 TDG 'HO2'' H . 0.000 TDG 'H3'' H . 0.000 TDG 'HO3'' H . 0.000 TDG 'H4'' H . 0.000 TDG 'HO4'' H . 0.000 TDG 'H5'' H . 0.000 TDG 'H6'1' H . 0.000 TDG 'H6'2' H . 0.000 TDG '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 TDG C1 S1 single TDG C1 C2 single TDG C1 O5 single TDG C1 H1 single TDG S1 'C1'' single TDG C2 O2 single TDG C2 C3 single TDG C2 H2 single TDG O2 HO2 single TDG C3 O3 single TDG C3 C4 single TDG C3 H3 single TDG O3 HO3 single TDG C4 O4 single TDG C4 C5 single TDG C4 H4 single TDG O4 HO4 single TDG C5 O5 single TDG C5 C6 single TDG C5 H5 single TDG C6 O6 single TDG C6 H61 single TDG C6 H62 single TDG O6 HO6 single TDG 'C1'' 'C2'' single TDG 'C1'' 'O5'' single TDG 'C1'' 'H1'' single TDG 'C2'' 'O2'' single TDG 'C2'' 'C3'' single TDG 'C2'' 'H2'' single TDG 'O2'' 'HO2'' single TDG 'C3'' 'O3'' single TDG 'C3'' 'C4'' single TDG 'C3'' 'H3'' single TDG 'O3'' 'HO3'' single TDG 'C4'' 'O4'' single TDG 'C4'' 'C5'' single TDG 'C4'' 'H4'' single TDG 'O4'' 'HO4'' single TDG 'C5'' 'O5'' single TDG 'C5'' 'C6'' single TDG 'C5'' 'H5'' single TDG 'C6'' 'O6'' single TDG 'C6'' 'H6'1' single TDG 'C6'' 'H6'2' single TDG 'O6'' 'HO6'' single # data_comp_TDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TDP N1* N . 0.000 TDP C2* C . 0.000 TDP C2A C . 0.000 TDP N3* N . 0.000 TDP C4* C . 0.000 TDP N4* N . 0.000 TDP C5* C . 0.000 TDP C6* C . 0.000 TDP C35 C . 0.000 TDP N3 N . 1.000 TDP C2 C . 0.000 TDP S1 S . 0.000 TDP C5 C . 0.000 TDP C4 C . 0.000 TDP C4A C . 0.000 TDP C5A C . 0.000 TDP C5B C . 0.000 TDP O5G O . 0.000 TDP P1 P . 0.000 TDP O11 O . 0.000 TDP O12 O . 0.000 TDP O13 O . 0.000 TDP P2 P . 0.000 TDP O21 O . 0.000 TDP O22 O . -1.000 TDP O23 O . 0.000 TDP H2A1 H . 0.000 TDP H2A2 H . 0.000 TDP H2A3 H . 0.000 TDP H4*1 H . 0.000 TDP H4*2 H . 0.000 TDP H6* H . 0.000 TDP H351 H . 0.000 TDP H352 H . 0.000 TDP H2 H . 0.000 TDP H4A1 H . 0.000 TDP H4A2 H . 0.000 TDP H4A3 H . 0.000 TDP H5A1 H . 0.000 TDP H5A2 H . 0.000 TDP H5B1 H . 0.000 TDP H5B2 H . 0.000 TDP H13 H . 0.000 TDP H23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TDP N1* C2* double TDP N1* C6* single TDP C2* C2A single TDP C2* N3* single TDP C2A H2A1 single TDP C2A H2A2 single TDP C2A H2A3 single TDP N3* C4* double TDP C4* N4* single TDP C4* C5* single TDP N4* H4*1 single TDP N4* H4*2 single TDP C5* C6* double TDP C5* C35 single TDP C6* H6* single TDP C35 N3 single TDP C35 H351 single TDP C35 H352 single TDP N3 C2 double TDP N3 C4 single TDP C2 S1 single TDP C2 H2 single TDP S1 C5 single TDP C5 C4 double TDP C5 C5A single TDP C4 C4A single TDP C4A H4A1 single TDP C4A H4A2 single TDP C4A H4A3 single TDP C5A C5B single TDP C5A H5A1 single TDP C5A H5A2 single TDP C5B O5G single TDP C5B H5B1 single TDP C5B H5B2 single TDP O5G P1 single TDP P1 O11 single TDP P1 O12 double TDP P1 O13 single TDP O11 P2 single TDP O13 H13 single TDP P2 O21 double TDP P2 O22 single TDP P2 O23 single TDP O23 H23 single # data_comp_TDR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TDR N1 N . 0.000 TDR C2 C . 0.000 TDR O2 O . 0.000 TDR N3 N . 0.000 TDR C4 C . 0.000 TDR O4 O . 0.000 TDR C5 C . 0.000 TDR CM5 C . 0.000 TDR C6 C . 0.000 TDR HN1 H . 0.000 TDR HN3 H . 0.000 TDR H5M1 H . 0.000 TDR H5M2 H . 0.000 TDR H5M3 H . 0.000 TDR 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 TDR N1 C2 single TDR N1 C6 single TDR N1 HN1 single TDR C2 O2 double TDR C2 N3 single TDR N3 C4 single TDR N3 HN3 single TDR C4 O4 double TDR C4 C5 single TDR C5 CM5 single TDR C5 C6 double TDR CM5 H5M1 single TDR CM5 H5M2 single TDR CM5 H5M3 single TDR C6 H6 single # data_comp_TEA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TEA N N . 1.000 TEA C11 C . 0.000 TEA C12 C . 0.000 TEA C21 C . 0.000 TEA C22 C . 0.000 TEA C31 C . 0.000 TEA C32 C . 0.000 TEA HN H . 0.000 TEA H111 H . 0.000 TEA H112 H . 0.000 TEA H121 H . 0.000 TEA H122 H . 0.000 TEA H123 H . 0.000 TEA H211 H . 0.000 TEA H212 H . 0.000 TEA H221 H . 0.000 TEA H222 H . 0.000 TEA H223 H . 0.000 TEA H311 H . 0.000 TEA H312 H . 0.000 TEA H321 H . 0.000 TEA H322 H . 0.000 TEA H323 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TEA N C11 single TEA N C21 single TEA N C31 single TEA N HN single TEA C11 C12 single TEA C11 H111 single TEA C11 H112 single TEA C12 H121 single TEA C12 H122 single TEA C12 H123 single TEA C21 C22 single TEA C21 H211 single TEA C21 H212 single TEA C22 H221 single TEA C22 H222 single TEA C22 H223 single TEA C31 C32 single TEA C31 H311 single TEA C31 H312 single TEA C32 H321 single TEA C32 H322 single TEA C32 H323 single # data_comp_TEM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TEM O1 O . 0.000 TEM C2 C . 0.000 TEM C3 C . 0.000 TEM N4 N . 0.000 TEM C5 C . 0.000 TEM C6 C . 0.000 TEM C7 C . 0.000 TEM O8 O . 0.000 TEM C9 C . 0.000 TEM C10 C . 0.000 TEM O11 O . 0.000 TEM HO1 H . 0.000 TEM H2 H . 0.000 TEM H31 H . 0.000 TEM H32 H . 0.000 TEM HN4 H . 0.000 TEM H5 H . 0.000 TEM H6 H . 0.000 TEM H7 H . 0.000 TEM H91 H . 0.000 TEM H92 H . 0.000 TEM H10 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TEM O1 C2 single TEM O1 HO1 single TEM C2 C3 single TEM C2 C9 single TEM C2 H2 single TEM C3 N4 single TEM C3 H31 single TEM C3 H32 single TEM N4 C5 single TEM N4 HN4 single TEM C5 C6 double TEM C5 H5 single TEM C6 C7 single TEM C6 H6 single TEM C7 O8 double TEM C7 H7 single TEM C9 C10 single TEM C9 H91 single TEM C9 H92 single TEM C10 O11 double TEM C10 H10 single # data_comp_TEP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TEP C1 C . 0.000 TEP N1 N . 0.000 TEP C2 C . 0.000 TEP O2 O . 0.000 TEP N3 N . 0.000 TEP C3 C . 0.000 TEP C4 C . 0.000 TEP C5 C . 0.000 TEP C6 C . 0.000 TEP O6 O . 0.000 TEP N7 N . 0.000 TEP C8 C . 0.000 TEP N9 N . 0.000 TEP H11 H . 0.000 TEP H12 H . 0.000 TEP H13 H . 0.000 TEP H31 H . 0.000 TEP H32 H . 0.000 TEP H33 H . 0.000 TEP HN7 H . 0.000 TEP 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 TEP C1 N1 single TEP C1 H11 single TEP C1 H12 single TEP C1 H13 single TEP N1 C2 single TEP N1 C6 single TEP C2 N3 single TEP C2 O2 double TEP N3 C4 single TEP N3 C3 single TEP C3 H31 single TEP C3 H32 single TEP C3 H33 single TEP C4 C5 double TEP C4 N9 single TEP C5 C6 single TEP C5 N7 single TEP C6 O6 double TEP N7 C8 single TEP N7 HN7 single TEP C8 N9 double TEP C8 H8 single # data_comp_TER # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TER N1 N . 0.000 TER C2 C . 0.000 TER C3 C . 0.000 TER C4 C . 0.000 TER N5 N . 0.000 TER C6 C . 0.000 TER C7 C . 0.000 TER C8 C . 0.000 TER N9 N . 0.000 TER C10 C . 0.000 TER C11 C . 0.000 TER C12 C . 0.000 TER C13 C . 0.000 TER N14 N . 0.000 TER HN11 H . 0.000 TER HN12 H . 0.000 TER H21 H . 0.000 TER H22 H . 0.000 TER H31 H . 0.000 TER H32 H . 0.000 TER H41 H . 0.000 TER H42 H . 0.000 TER HN5 H . 0.000 TER H61 H . 0.000 TER H62 H . 0.000 TER H71 H . 0.000 TER H72 H . 0.000 TER H81 H . 0.000 TER H82 H . 0.000 TER HN9 H . 0.000 TER H101 H . 0.000 TER H102 H . 0.000 TER H111 H . 0.000 TER H112 H . 0.000 TER H121 H . 0.000 TER H122 H . 0.000 TER H131 H . 0.000 TER H132 H . 0.000 TER HN41 H . 0.000 TER 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 TER N1 C2 single TER N1 HN11 single TER N1 HN12 single TER C2 C3 single TER C2 H21 single TER C2 H22 single TER C3 C4 single TER C3 H31 single TER C3 H32 single TER C4 N5 single TER C4 H41 single TER C4 H42 single TER N5 C6 single TER N5 HN5 single TER C6 C7 single TER C6 H61 single TER C6 H62 single TER C7 C8 single TER C7 H71 single TER C7 H72 single TER C8 N9 single TER C8 H81 single TER C8 H82 single TER N9 C10 single TER N9 HN9 single TER C10 C11 single TER C10 H101 single TER C10 H102 single TER C11 C12 single TER C11 H111 single TER C11 H112 single TER C12 C13 single TER C12 H121 single TER C12 H122 single TER C13 N14 single TER C13 H131 single TER C13 H132 single TER N14 HN41 single TER N14 HN42 single # data_comp_TES # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TES C1 C . 0.000 TES C2 C . 0.000 TES C3 C . 0.000 TES O3 O . 0.000 TES C4 C . 0.000 TES C5 C . 0.000 TES C6 C . 0.000 TES C7 C . 0.000 TES C8 C . 0.000 TES C9 C . 0.000 TES C10 C . 0.000 TES C11 C . 0.000 TES C12 C . 0.000 TES C13 C . 0.000 TES C14 C . 0.000 TES C15 C . 0.000 TES C16 C . 0.000 TES C17 C . 0.000 TES O17 O . 0.000 TES C18 C . 0.000 TES C19 C . 0.000 TES H11 H . 0.000 TES H12 H . 0.000 TES H21 H . 0.000 TES H22 H . 0.000 TES H4 H . 0.000 TES H61 H . 0.000 TES H62 H . 0.000 TES H71 H . 0.000 TES H72 H . 0.000 TES H8 H . 0.000 TES H9 H . 0.000 TES H111 H . 0.000 TES H112 H . 0.000 TES H121 H . 0.000 TES H122 H . 0.000 TES H14 H . 0.000 TES H151 H . 0.000 TES H152 H . 0.000 TES H161 H . 0.000 TES H162 H . 0.000 TES H17 H . 0.000 TES HO7 H . 0.000 TES H181 H . 0.000 TES H182 H . 0.000 TES H183 H . 0.000 TES H191 H . 0.000 TES H192 H . 0.000 TES H193 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TES C1 C2 single TES C1 C10 single TES C1 H11 single TES C1 H12 single TES C2 C3 single TES C2 H21 single TES C2 H22 single TES C3 C4 single TES C3 O3 double TES C4 C5 double TES C4 H4 single TES C5 C6 single TES C5 C10 single TES C6 C7 single TES C6 H61 single TES C6 H62 single TES C7 C8 single TES C7 H71 single TES C7 H72 single TES C8 C9 single TES C8 C14 single TES C8 H8 single TES C9 C10 single TES C9 C11 single TES C9 H9 single TES C10 C19 single TES C11 C12 single TES C11 H111 single TES C11 H112 single TES C12 C13 single TES C12 H121 single TES C12 H122 single TES C13 C14 single TES C13 C17 single TES C13 C18 single TES C14 C15 single TES C14 H14 single TES C15 C16 single TES C15 H151 single TES C15 H152 single TES C16 C17 single TES C16 H161 single TES C16 H162 single TES C17 O17 single TES C17 H17 single TES O17 HO7 single TES C18 H181 single TES C18 H182 single TES C18 H183 single TES C19 H191 single TES C19 H192 single TES C19 H193 single # data_comp_TET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TET C1 C . 0.000 TET N1 N . 0.000 TET C3 C . 0.000 TET N2 N . 0.000 TET C5 C . 0.000 TET C6 C . 0.000 TET O1 O . 0.000 TET O2 O . 0.000 TET C9 C . 0.000 TET C2 C . 0.000 TET O3 O . 0.000 TET C4 C . 0.000 TET C15 C . 0.000 TET C12 C . 0.000 TET O14 O . 0.000 TET O11 O . 0.000 TET O4 O . 0.000 TET P1 P . 0.000 TET O5 O . 0.000 TET O6 O . 0.000 TET O7 O . 0.000 TET P2 P . 0.000 TET O8 O . 0.000 TET O9 O . 0.000 TET O10 O . 0.000 TET C10 C . 0.000 TET C18 C . 0.000 TET C13 C . 0.000 TET C20 C . 0.000 TET C16 C . 0.000 TET C17 C . 0.000 TET C7 C . 0.000 TET N3 N . 0.000 TET O21 O . 0.000 TET O22 O . 0.000 TET O23 O . 0.000 TET O24 O . 0.000 TET O12 O . 0.000 TET C8 C . 0.000 TET C11 C . 0.000 TET C19 C . 0.000 TET O13 O . 0.000 TET P3 P . 0.000 TET O15 O . 0.000 TET O16 O . 0.000 TET O17 O . 0.000 TET C14 C . 0.000 TET O18 O . 0.000 TET O19 O . 0.000 TET F1 F . 0.000 TET HN1 H . 0.000 TET H5 H . 0.000 TET H6 H . 0.000 TET H9 H . 0.000 TET H2 H . 0.000 TET H4 H . 0.000 TET H15 H . 0.000 TET H121 H . 0.000 TET H122 H . 0.000 TET HO4 H . 0.000 TET HO1 H . 0.000 TET HO6 H . 0.000 TET HO0 H . 0.000 TET H10 H . 0.000 TET H18 H . 0.000 TET H13 H . 0.000 TET H20 H . 0.000 TET H16 H . 0.000 TET H171 H . 0.000 TET H172 H . 0.000 TET HN3 H . 0.000 TET HO2 H . 0.000 TET H24 H . 0.000 TET H81 H . 0.000 TET H82 H . 0.000 TET H83 H . 0.000 TET H191 H . 0.000 TET H192 H . 0.000 TET HOF H . 0.000 TET HO7 H . 0.000 TET 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 TET C1 N1 single TET C1 C6 single TET C1 O1 double TET N1 C3 single TET N1 HN1 single TET C3 N2 single TET C3 O2 double TET N2 C5 single TET N2 C2 single TET C5 C6 double TET C5 H5 single TET C6 H6 single TET C9 C2 single TET C9 C15 single TET C9 O11 single TET C9 H9 single TET C2 O3 single TET C2 H2 single TET O3 C4 single TET C4 C15 single TET C4 C12 single TET C4 H4 single TET C15 O14 single TET C15 H15 single TET C12 O4 single TET C12 H121 single TET C12 H122 single TET O14 HO4 single TET O11 HO1 single TET O4 P1 single TET P1 O5 double TET P1 O6 single TET P1 O7 single TET O6 HO6 single TET O7 P2 single TET P2 O8 single TET P2 O9 double TET P2 O10 single TET O8 C10 single TET O10 HO0 single TET C10 C18 single TET C10 O23 single TET C10 H10 single TET C18 C13 single TET C18 N3 single TET C18 H18 single TET C13 C20 single TET C13 O21 single TET C13 H13 single TET C20 C16 single TET C20 O22 single TET C20 H20 single TET C16 C17 single TET C16 O23 single TET C16 H16 single TET C17 O24 single TET C17 H171 single TET C17 H172 single TET C7 N3 single TET C7 O12 double TET C7 C8 single TET N3 HN3 single TET O21 C11 single TET O22 HO2 single TET O24 H24 single TET C8 H81 single TET C8 H82 single TET C8 H83 single TET C11 C19 single TET C11 O13 single TET C11 C14 single TET C19 F1 single TET C19 H191 single TET C19 H192 single TET O13 P3 single TET P3 O15 double TET P3 O16 single TET P3 O17 single TET O16 HOF single TET O17 HO7 single TET C14 O18 single TET C14 O19 double TET O18 HO8 single # data_comp_TFH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TFH N6A N . 0.000 TFH 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 TFH N6A N6B triple # data_comp_TFI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TFI C1 C . 0.000 TFI C2 C . 0.000 TFI C3 C . 0.000 TFI C4 C . 0.000 TFI C5 C . 0.000 TFI C6 C . 0.000 TFI C7 C . 0.000 TFI C8 C . 0.000 TFI C9 C . 0.000 TFI C10 C . 0.000 TFI C11 C . 0.000 TFI C12 C . 0.000 TFI C13 C . 0.000 TFI C14 C . 0.000 TFI C15 C . 0.000 TFI C16 C . 0.000 TFI C17 C . 0.000 TFI C18 C . 0.000 TFI C19 C . 0.000 TFI N1 N . 0.000 TFI N2 N . 0.000 TFI N3 N . 0.000 TFI N4 N . 0.000 TFI N5 N . 0.000 TFI O1 O . 0.000 TFI O2 O . 0.000 TFI O3 O . 0.000 TFI O4 O . 0.000 TFI O5 O . 0.000 TFI F1 F . 0.000 TFI F2 F . 0.000 TFI F3 F . 0.000 TFI S1 S . 0.000 TFI H3 H . 0.000 TFI H4 H . 0.000 TFI H51 H . 0.000 TFI H52 H . 0.000 TFI H53 H . 0.000 TFI H61 H . 0.000 TFI H62 H . 0.000 TFI H63 H . 0.000 TFI H81 H . 0.000 TFI H82 H . 0.000 TFI H11 H . 0.000 TFI H14 H . 0.000 TFI H15 H . 0.000 TFI H17 H . 0.000 TFI H18 H . 0.000 TFI H191 H . 0.000 TFI H192 H . 0.000 TFI H193 H . 0.000 TFI HN1 H . 0.000 TFI HN4 H . 0.000 TFI HN51 H . 0.000 TFI HN52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TFI C1 C2 single TFI C1 F1 single TFI C1 F2 single TFI C1 F3 single TFI C2 C3 single TFI C2 O1 double TFI C3 C4 single TFI C3 N1 single TFI C3 H3 single TFI C4 C5 single TFI C4 C6 single TFI C4 H4 single TFI C5 H51 single TFI C5 H52 single TFI C5 H53 single TFI C6 H61 single TFI C6 H62 single TFI C6 H63 single TFI C7 C8 single TFI C7 N1 single TFI C7 O2 double TFI C8 N2 single TFI C8 H81 single TFI C8 H82 single TFI C9 C10 single TFI C9 N2 single TFI C9 O3 double TFI C10 C11 double TFI C10 N4 single TFI C11 N3 single TFI C11 H11 single TFI C12 N2 single TFI C12 N3 double TFI C12 C13 single TFI C13 C14 single TFI C13 C18 double TFI C14 C15 double TFI C14 H14 single TFI C15 C16 single TFI C15 H15 single TFI C16 C17 double TFI C16 N5 single TFI C17 C18 single TFI C17 H17 single TFI C18 H18 single TFI C19 S1 single TFI C19 H191 single TFI C19 H192 single TFI C19 H193 single TFI N1 HN1 single TFI N4 S1 single TFI N4 HN4 single TFI N5 HN51 single TFI N5 HN52 single TFI O4 S1 double TFI O5 S1 double # data_comp_TFK # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TFK C1 C . 0.000 TFK C2 C . 0.000 TFK C3 C . 0.000 TFK C4 C . 0.000 TFK C5 C . 0.000 TFK C6 C . 0.000 TFK C7 C . 0.000 TFK C8 C . 0.000 TFK C9 C . 0.000 TFK C10 C . 0.000 TFK C11 C . 0.000 TFK C12 C . 0.000 TFK C13 C . 0.000 TFK C14 C . 0.000 TFK C15 C . 0.000 TFK C16 C . 0.000 TFK C17 C . 0.000 TFK C18 C . 0.000 TFK C19 C . 0.000 TFK C20 C . 0.000 TFK N1 N . 0.000 TFK N2 N . 0.000 TFK N3 N . 0.000 TFK N4 N . 0.000 TFK O1 O . 0.000 TFK O2 O . 0.000 TFK O3 O . 0.000 TFK O4 O . 0.000 TFK O5 O . 0.000 TFK F1 F . 0.000 TFK F2 F . 0.000 TFK F3 F . 0.000 TFK S1 S . 0.000 TFK H3 H . 0.000 TFK H4 H . 0.000 TFK H51 H . 0.000 TFK H52 H . 0.000 TFK H53 H . 0.000 TFK H61 H . 0.000 TFK H62 H . 0.000 TFK H63 H . 0.000 TFK H81 H . 0.000 TFK H82 H . 0.000 TFK H11 H . 0.000 TFK H12 H . 0.000 TFK H15 H . 0.000 TFK H16 H . 0.000 TFK H17 H . 0.000 TFK H18 H . 0.000 TFK H19 H . 0.000 TFK H201 H . 0.000 TFK H202 H . 0.000 TFK H203 H . 0.000 TFK HN1 H . 0.000 TFK HN3 H . 0.000 TFK 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 TFK C1 C2 single TFK C1 F1 single TFK C1 F2 single TFK C1 F3 single TFK C2 C3 single TFK C2 O1 double TFK C3 C4 single TFK C3 N1 single TFK C3 H3 single TFK C4 C5 single TFK C4 C6 single TFK C4 H4 single TFK C5 H51 single TFK C5 H52 single TFK C5 H53 single TFK C6 H61 single TFK C6 H62 single TFK C6 H63 single TFK C7 C8 single TFK C7 N1 single TFK C7 O2 double TFK C8 N2 single TFK C8 H81 single TFK C8 H82 single TFK C9 C10 single TFK C9 N2 single TFK C9 O3 double TFK C10 C11 double TFK C10 N3 single TFK C11 C12 single TFK C11 H11 single TFK C12 C13 double TFK C12 H12 single TFK C13 C14 single TFK C13 N2 single TFK C14 C15 double TFK C14 C19 single TFK C15 C16 single TFK C15 H15 single TFK C16 C17 double TFK C16 H16 single TFK C17 C18 single TFK C17 H17 single TFK C18 C19 double TFK C18 H18 single TFK C19 H19 single TFK C20 N4 single TFK C20 H201 single TFK C20 H202 single TFK C20 H203 single TFK N1 HN1 single TFK N3 S1 single TFK N3 HN3 single TFK N4 S1 single TFK N4 HN4 single TFK O4 S1 double TFK O5 S1 double # data_comp_TFP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TFP C1 C . 0.000 TFP C2 C . 0.000 TFP C3 C . 0.000 TFP C4 C . 0.000 TFP C5 C . 0.000 TFP C6 C . 0.000 TFP S S . 0.000 TFP C7 C . 0.000 TFP C8 C . 0.000 TFP C9 C . 0.000 TFP C10 C . 0.000 TFP C11 C . 0.000 TFP C12 C . 0.000 TFP N1 N . 0.000 TFP C13 C . 0.000 TFP C14 C . 0.000 TFP C15 C . 0.000 TFP N2 N . 0.000 TFP C16 C . 0.000 TFP C17 C . 0.000 TFP N3 N . 0.000 TFP C18 C . 0.000 TFP C19 C . 0.000 TFP C20 C . 0.000 TFP C21 C . 0.000 TFP F1 F . 0.000 TFP F2 F . 0.000 TFP F3 F . 0.000 TFP H2 H . 0.000 TFP H3 H . 0.000 TFP H6 H . 0.000 TFP H8 H . 0.000 TFP H9 H . 0.000 TFP H10 H . 0.000 TFP H11 H . 0.000 TFP H131 H . 0.000 TFP H132 H . 0.000 TFP H141 H . 0.000 TFP H142 H . 0.000 TFP H151 H . 0.000 TFP H152 H . 0.000 TFP H161 H . 0.000 TFP H162 H . 0.000 TFP H171 H . 0.000 TFP H172 H . 0.000 TFP H181 H . 0.000 TFP H182 H . 0.000 TFP H191 H . 0.000 TFP H192 H . 0.000 TFP H201 H . 0.000 TFP H202 H . 0.000 TFP 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 TFP C1 C2 double TFP C1 C6 single TFP C1 C21 single TFP C2 C3 single TFP C2 H2 single TFP C3 C4 double TFP C3 H3 single TFP C4 C5 single TFP C4 S single TFP C5 C6 double TFP C5 N1 single TFP C6 H6 single TFP S C7 single TFP C7 C8 double TFP C7 C12 single TFP C8 C9 single TFP C8 H8 single TFP C9 C10 double TFP C9 H9 single TFP C10 C11 single TFP C10 H10 single TFP C11 C12 double TFP C11 H11 single TFP C12 N1 single TFP N1 C13 single TFP C13 C14 single TFP C13 H131 single TFP C13 H132 single TFP C14 C15 single TFP C14 H141 single TFP C14 H142 single TFP C15 N2 single TFP C15 H151 single TFP C15 H152 single TFP N2 C16 single TFP N2 C19 single TFP C16 C17 single TFP C16 H161 single TFP C16 H162 single TFP C17 N3 single TFP C17 H171 single TFP C17 H172 single TFP N3 C18 single TFP N3 C20 single TFP C18 C19 single TFP C18 H181 single TFP C18 H182 single TFP C19 H191 single TFP C19 H192 single TFP C20 H201 single TFP C20 H202 single TFP C20 H203 single TFP C21 F1 single TFP C21 F2 single TFP C21 F3 single # data_comp_THA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THA C1 C . 0.000 THA C2 C . 0.000 THA C3 C . 0.000 THA C4 C . 0.000 THA C5 C . 0.000 THA C6 C . 0.000 THA N7 N . 0.000 THA C8 C . 0.000 THA C9 C . 0.000 THA C10 C . 0.000 THA C11 C . 0.000 THA C12 C . 0.000 THA C13 C . 0.000 THA C14 C . 0.000 THA N15 N . 0.000 THA H1 H . 0.000 THA H2 H . 0.000 THA H5 H . 0.000 THA H6 H . 0.000 THA H111 H . 0.000 THA H112 H . 0.000 THA H121 H . 0.000 THA H122 H . 0.000 THA H131 H . 0.000 THA H132 H . 0.000 THA H141 H . 0.000 THA H142 H . 0.000 THA HN51 H . 0.000 THA HN52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type THA C1 C2 double THA C1 C6 single THA C1 H1 single THA C2 C3 single THA C2 H2 single THA C3 C4 double THA C3 N7 single THA C4 C5 single THA C4 C10 single THA C5 C6 double THA C5 H5 single THA C6 H6 single THA N7 C8 double THA C8 C9 single THA C8 C11 single THA C9 C10 double THA C9 C14 single THA C10 N15 single THA C11 C12 single THA C11 H111 single THA C11 H112 single THA C12 C13 single THA C12 H121 single THA C12 H122 single THA C13 C14 single THA C13 H131 single THA C13 H132 single THA C14 H141 single THA C14 H142 single THA N15 HN51 single THA N15 HN52 single # data_comp_THB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THB N1 N . 0.000 THB N2 N . 0.000 THB C2 C . 0.000 THB N3 N . 0.000 THB C4 C . 0.000 THB O4 O . 0.000 THB C4A C . 0.000 THB C8A C . 0.000 THB N8 N . 0.000 THB C7 C . 0.000 THB C6 C . 0.000 THB N5 N . 0.000 THB C9 C . 0.000 THB O9 O . 0.000 THB C10 C . 0.000 THB O10 O . 0.000 THB C11 C . 0.000 THB HN21 H . 0.000 THB HN22 H . 0.000 THB H3 H . 0.000 THB H71 H . 0.000 THB H72 H . 0.000 THB H8 H . 0.000 THB H9 H . 0.000 THB HO9 H . 0.000 THB H10 H . 0.000 THB HO1 H . 0.000 THB H111 H . 0.000 THB H112 H . 0.000 THB H113 H . 0.000 THB H5 H . 0.000 THB 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 THB N1 C2 double THB N1 C8A single THB N2 C2 single THB N2 HN21 single THB N2 HN22 single THB C2 N3 single THB N3 C4 single THB N3 H3 single THB C4 O4 double THB C4 C4A single THB C4A C8A double THB C4A N5 single THB C8A N8 single THB N8 C7 single THB N8 H8 single THB C7 C6 single THB C7 H71 single THB C7 H72 single THB C6 C9 single THB C6 N5 single THB C6 H6 single THB N5 H5 single THB C9 C10 single THB C9 O9 single THB C9 H9 single THB O9 HO9 single THB C10 C11 single THB C10 O10 single THB C10 H10 single THB O10 HO1 single THB C11 H111 single THB C11 H112 single THB C11 H113 single # data_comp_THC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THC N N . 0.000 THC CN C . 0.000 THC ON O . 0.000 THC CM C . 0.000 THC CA C . 0.000 THC CB C . 0.000 THC OG1 O . 0.000 THC CG2 C . 0.000 THC C C . 0.000 THC O O . 0.000 THC OXT O . 0.000 THC HN H . 0.000 THC HM1 H . 0.000 THC HM2 H . 0.000 THC HM3 H . 0.000 THC HA H . 0.000 THC HB H . 0.000 THC HG1 H . 0.000 THC HG21 H . 0.000 THC HG22 H . 0.000 THC HG23 H . 0.000 THC 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 THC N CA single THC N CN single THC N HN single THC CN ON double THC CN CM single THC CM HM1 single THC CM HM2 single THC CM HM3 single THC CA CB single THC CA C single THC CA HA single THC CB OG1 single THC CB CG2 single THC CB HB single THC OG1 HG1 single THC CG2 HG21 single THC CG2 HG22 single THC CG2 HG23 single THC C O double THC C OXT single THC OXT HXT single # data_comp_THE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THE C1 C . 0.000 THE C2 C . 0.000 THE C3 C . 0.000 THE C4 C . 0.000 THE O1 O . 0.000 THE O2 O . 0.000 THE O3 O . 0.000 THE O4 O . 0.000 THE O5 O . -1.000 THE H11 H . 0.000 THE H12 H . 0.000 THE H2 H . 0.000 THE H3 H . 0.000 THE HO1 H . 0.000 THE HO2 H . 0.000 THE 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 THE C1 C2 single THE C1 O1 single THE C1 H11 single THE C1 H12 single THE C2 C3 single THE C2 O2 single THE C2 H2 single THE C3 C4 single THE C3 O3 single THE C3 H3 single THE C4 O4 double THE C4 O5 single THE O1 HO1 single THE O2 HO2 single THE O3 HO3 single # data_comp_THF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THF N1 N . 0.000 THF C2 C . 0.000 THF NA2 N . 0.000 THF N3 N . 0.000 THF C4 C . 0.000 THF O4 O . 0.000 THF C4A C . 0.000 THF N5 N . 0.000 THF C6 C . 0.000 THF C7 C . 0.000 THF N8 N . 0.000 THF C8A C . 0.000 THF C9 C . 0.000 THF N10 N . 0.000 THF C11 C . 0.000 THF C12 C . 0.000 THF C13 C . 0.000 THF C14 C . 0.000 THF C15 C . 0.000 THF C16 C . 0.000 THF C C . 0.000 THF O O . 0.000 THF N N . 0.000 THF CA C . 0.000 THF CB C . 0.000 THF CG C . 0.000 THF CD C . 0.000 THF OE1 O . 0.000 THF OE2 O . 0.000 THF CT C . 0.000 THF O1 O . 0.000 THF O2 O . 0.000 THF CP1 C . 0.000 THF O3 O . 0.000 THF HN1 H . 0.000 THF HN21 H . 0.000 THF HN22 H . 0.000 THF H7 H . 0.000 THF H6 H . 0.000 THF H91 H . 0.000 THF H92 H . 0.000 THF HN0 H . 0.000 THF H12 H . 0.000 THF H13 H . 0.000 THF H15 H . 0.000 THF H16 H . 0.000 THF HN H . 0.000 THF HA H . 0.000 THF HB1 H . 0.000 THF HB2 H . 0.000 THF HG1 H . 0.000 THF HG2 H . 0.000 THF HOE2 H . 0.000 THF HO2 H . 0.000 THF HCP1 H . 0.000 THF HCP2 H . 0.000 THF 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 THF N1 C2 single THF N1 C8A single THF N1 HN1 single THF C2 NA2 single THF C2 N3 double THF NA2 HN21 single THF NA2 HN22 single THF N3 C4 single THF C4 O4 double THF C4 C4A single THF C4A N5 single THF C4A C8A double THF N5 C6 single THF N5 CP1 single THF C6 C7 single THF C6 C9 single THF C6 H6 single THF C7 N8 double THF C7 H7 single THF N8 C8A single THF C9 N10 single THF C9 H91 single THF C9 H92 single THF N10 C14 single THF N10 HN0 single THF C11 C12 double THF C11 C16 single THF C11 C single THF C12 C13 single THF C12 H12 single THF C13 C14 double THF C13 H13 single THF C14 C15 single THF C15 C16 double THF C15 H15 single THF C16 H16 single THF C O double THF C N single THF N CA single THF N HN single THF CA CB single THF CA CT single THF CA HA single THF CB CG single THF CB HB1 single THF CB HB2 single THF CG CD single THF CG HG1 single THF CG HG2 single THF CD OE1 double THF CD OE2 single THF OE2 HOE2 single THF CT O1 double THF CT O2 single THF O2 HO2 single THF CP1 O3 single THF CP1 HCP1 single THF CP1 HCP2 single THF O3 HO3 single # data_comp_THI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THI S1 S . 0.000 THI C2 C . 0.000 THI C3 C . 0.000 THI N4 N . 0.000 THI C5 C . 0.000 THI O5 O . 0.000 THI C6 C . 0.000 THI C7 C . 0.000 THI C8 C . 0.000 THI C9 C . 0.000 THI C10 C . 0.000 THI C11 C . 0.000 THI C12 C . 0.000 THI 'C1'' C . 0.000 THI 'C2'' C . 0.000 THI 'C3'' C . 0.000 THI 'C4'' C . 0.000 THI 'C5'' C . 0.000 THI 'C6'' C . 0.000 THI H21 H . 0.000 THI H22 H . 0.000 THI H31 H . 0.000 THI H32 H . 0.000 THI H7 H . 0.000 THI H8 H . 0.000 THI H9 H . 0.000 THI H10 H . 0.000 THI 'H2'' H . 0.000 THI 'H3'' H . 0.000 THI 'H4'' H . 0.000 THI 'H5'' H . 0.000 THI '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 THI S1 C2 single THI S1 C12 single THI C2 C3 single THI C2 H21 single THI C2 H22 single THI C3 N4 single THI C3 H31 single THI C3 H32 single THI N4 C5 single THI N4 C12 single THI C5 C6 single THI C5 O5 double THI C6 C7 double THI C6 C11 single THI C7 C8 single THI C7 H7 single THI C8 C9 double THI C8 H8 single THI C9 C10 single THI C9 H9 single THI C10 C11 double THI C10 H10 single THI C11 C12 single THI C12 'C1'' single THI 'C1'' 'C2'' double THI 'C1'' 'C6'' single THI 'C2'' 'C3'' single THI 'C2'' 'H2'' single THI 'C3'' 'C4'' double THI 'C3'' 'H3'' single THI 'C4'' 'C5'' single THI 'C4'' 'H4'' single THI 'C5'' 'C6'' double THI 'C5'' 'H5'' single THI 'C6'' 'H6'' single # data_comp_THJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THJ S1 S . 0.000 THJ O1 O . 0.000 THJ O2 O . 0.000 THJ O3 O . -1.000 THJ S2 S . -1.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type THJ S1 O1 double THJ S1 O2 double THJ S1 O3 single THJ S1 S2 single # data_comp_THK # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THK N1 N . 0.000 THK C2 C . 0.000 THK C3 C . 0.000 THK C4 C . 0.000 THK O19 O . 0.000 THK C5 C . 0.000 THK C6 C . 0.000 THK C7 C . 0.000 THK C8 C . 0.000 THK C9 C . 0.000 THK C10 C . 0.000 THK C12 C . 0.000 THK C13 C . 0.000 THK C14 C . 0.000 THK C15 C . 0.000 THK F18 F . 0.000 THK C16 C . 0.000 THK C17 C . 0.000 THK C20 C . 0.000 THK C21 C . 0.000 THK C22 C . 0.000 THK C23 C . 0.000 THK CL6 CL . 0.000 THK C24 C . 0.000 THK C25 C . 0.000 THK S51 S . 0.000 THK C52 C . 0.000 THK C55 C . 0.000 THK S58 S . 0.000 THK H21 H . 0.000 THK H22 H . 0.000 THK H31 H . 0.000 THK H32 H . 0.000 THK HO9 H . 0.000 THK H51 H . 0.000 THK H52 H . 0.000 THK H61 H . 0.000 THK H62 H . 0.000 THK H71 H . 0.000 THK H72 H . 0.000 THK H81 H . 0.000 THK H82 H . 0.000 THK H91 H . 0.000 THK H92 H . 0.000 THK H13 H . 0.000 THK H14 H . 0.000 THK H16 H . 0.000 THK H17 H . 0.000 THK H_21 H . 0.000 THK H_22 H . 0.000 THK H24 H . 0.000 THK H25 H . 0.000 THK H521 H . 0.000 THK H522 H . 0.000 THK H551 H . 0.000 THK H552 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type THK N1 C2 single THK N1 C6 single THK N1 C7 single THK C2 C3 single THK C2 H21 single THK C2 H22 single THK C3 C4 single THK C3 H31 single THK C3 H32 single THK C4 C5 single THK C4 C20 single THK C4 O19 single THK O19 HO9 single THK C5 C6 single THK C5 H51 single THK C5 H52 single THK C6 H61 single THK C6 H62 single THK C7 C8 single THK C7 H71 single THK C7 H72 single THK C8 C9 single THK C8 H81 single THK C8 H82 single THK C9 C10 single THK C9 H91 single THK C9 H92 single THK C10 C12 single THK C10 S51 single THK C10 S58 single THK C12 C13 double THK C12 C17 single THK C13 C14 single THK C13 H13 single THK C14 C15 double THK C14 H14 single THK C15 C16 single THK C15 F18 single THK C16 C17 double THK C16 H16 single THK C17 H17 single THK C20 C21 double THK C20 C25 single THK C21 C22 single THK C21 H_21 single THK C22 C23 double THK C22 H_22 single THK C23 C24 single THK C23 CL6 single THK C24 C25 double THK C24 H24 single THK C25 H25 single THK S51 C52 single THK C52 C55 single THK C52 H521 single THK C52 H522 single THK C55 S58 single THK C55 H551 single THK C55 H552 single # data_comp_THM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THM O5* O . 0.000 THM C5* C . 0.000 THM C4* C . 0.000 THM O4* O . 0.000 THM C3* C . 0.000 THM O3* O . 0.000 THM C2* C . 0.000 THM C1* C . 0.000 THM N1 N . 0.000 THM C2 C . 0.000 THM O2 O . 0.000 THM N3 N . 0.000 THM C4 C . 0.000 THM O4 O . 0.000 THM C5 C . 0.000 THM C5M C . 0.000 THM C6 C . 0.000 THM HO5* H . 0.000 THM H5*1 H . 0.000 THM H5*2 H . 0.000 THM H4* H . 0.000 THM H3* H . 0.000 THM HO3* H . 0.000 THM H2*1 H . 0.000 THM H2*2 H . 0.000 THM H1* H . 0.000 THM HN3 H . 0.000 THM HM51 H . 0.000 THM HM52 H . 0.000 THM HM53 H . 0.000 THM 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 THM O5* C5* single THM O5* HO5* single THM C5* C4* single THM C5* H5*1 single THM C5* H5*2 single THM C4* C3* single THM C4* O4* single THM C4* H4* single THM O4* C1* single THM C3* C2* single THM C3* O3* single THM C3* H3* single THM O3* HO3* single THM C2* C1* single THM C2* H2*1 single THM C2* H2*2 single THM C1* N1 single THM C1* H1* single THM N1 C2 single THM N1 C6 single THM C2 O2 double THM C2 N3 single THM N3 C4 single THM N3 HN3 single THM C4 O4 double THM C4 C5 single THM C5 C6 double THM C5 C5M single THM C5M HM51 single THM C5M HM52 single THM C5M HM53 single THM C6 H6 single # data_comp_THO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THO N N . 0.000 THO CA C . 0.000 THO CB C . 0.000 THO CG2 C . 0.000 THO OG1 O . 0.000 THO C C . 0.000 THO O O . 0.000 THO HN1 H . 0.000 THO HN2 H . 0.000 THO HA H . 0.000 THO HB H . 0.000 THO HG21 H . 0.000 THO HG22 H . 0.000 THO HG23 H . 0.000 THO HG1 H . 0.000 THO H1 H . 0.000 THO H2 H . 0.000 THO 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 THO N CA single THO N HN1 single THO N HN2 single THO CA CB single THO CA C single THO CA HA single THO CB OG1 single THO CB CG2 single THO CB HB single THO CG2 HG21 single THO CG2 HG22 single THO CG2 HG23 single THO OG1 HG1 single THO C O single THO C H1 single THO C H2 single THO O HO single # data_comp_THS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THS P P . 0.000 THS O1P O . 0.000 THS S2P S . 0.000 THS S3P S . 0.000 THS O5* O . 0.000 THS C5* C . 0.000 THS C4* C . 0.000 THS O4* O . 0.000 THS C3* C . 0.000 THS O3* O . 0.000 THS C2* C . 0.000 THS C1* C . 0.000 THS N1 N . 0.000 THS C2 C . 0.000 THS O2 O . 0.000 THS N3 N . 0.000 THS C4 C . 0.000 THS O4 O . 0.000 THS C5 C . 0.000 THS C5M C . 0.000 THS C6 C . 0.000 THS HSP2 H . 0.000 THS HSP3 H . 0.000 THS H5*1 H . 0.000 THS H5*2 H . 0.000 THS H4* H . 0.000 THS H3* H . 0.000 THS HO3* H . 0.000 THS H2*1 H . 0.000 THS H2*2 H . 0.000 THS H1* H . 0.000 THS HN3 H . 0.000 THS HM51 H . 0.000 THS HM52 H . 0.000 THS HM53 H . 0.000 THS 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 THS P O5* single THS P O1P double THS P S2P single THS P S3P single THS S2P HSP2 single THS S3P HSP3 single THS O5* C5* single THS C5* C4* single THS C5* H5*1 single THS C5* H5*2 single THS C4* C3* single THS C4* O4* single THS C4* H4* single THS O4* C1* single THS C3* C2* single THS C3* O3* single THS C3* H3* single THS O3* HO3* single THS C2* C1* single THS C2* H2*1 single THS C2* H2*2 single THS C1* N1 single THS C1* H1* single THS N1 C2 single THS N1 C6 single THS C2 O2 double THS C2 N3 single THS N3 C4 single THS N3 HN3 single THS C4 O4 double THS C4 C5 single THS C5 C6 double THS C5 C5M single THS C5M HM51 single THS C5M HM52 single THS C5M HM53 single THS C6 H6 single # data_comp_THT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THT C1 C . 0.000 THT C2 C . 0.000 THT O2 O . 0.000 THT N3 N . 0.000 THT C4 C . 0.000 THT C5 C . 0.000 THT S6 S . 0.000 THT C7 C . 0.000 THT O7 O . 0.000 THT C8 C . 0.000 THT C9 C . 0.000 THT C10 C . 0.000 THT C11 C . 0.000 THT C12 C . 0.000 THT C13 C . 0.000 THT C14 C . 0.000 THT C15 C . 0.000 THT C16 C . 0.000 THT C17 C . 0.000 THT C18 C . 0.000 THT C19 C . 0.000 THT C20 C . 0.000 THT C21 C . 0.000 THT C22 C . 0.000 THT HC11 H . 0.000 THT HC12 H . 0.000 THT HC13 H . 0.000 THT HN31 H . 0.000 THT HC41 H . 0.000 THT HC42 H . 0.000 THT HC51 H . 0.000 THT HC52 H . 0.000 THT HC81 H . 0.000 THT HC82 H . 0.000 THT HC91 H . 0.000 THT HC92 H . 0.000 THT H101 H . 0.000 THT H102 H . 0.000 THT H111 H . 0.000 THT H112 H . 0.000 THT H121 H . 0.000 THT H122 H . 0.000 THT H131 H . 0.000 THT H132 H . 0.000 THT H141 H . 0.000 THT H142 H . 0.000 THT H151 H . 0.000 THT H152 H . 0.000 THT H161 H . 0.000 THT H162 H . 0.000 THT H171 H . 0.000 THT H172 H . 0.000 THT H181 H . 0.000 THT H182 H . 0.000 THT H191 H . 0.000 THT H192 H . 0.000 THT H201 H . 0.000 THT H202 H . 0.000 THT H211 H . 0.000 THT H212 H . 0.000 THT H221 H . 0.000 THT H222 H . 0.000 THT H223 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type THT C1 C2 single THT C1 HC11 single THT C1 HC12 single THT C1 HC13 single THT C2 O2 double THT C2 N3 single THT N3 C4 single THT N3 HN31 single THT C4 C5 single THT C4 HC41 single THT C4 HC42 single THT C5 S6 single THT C5 HC51 single THT C5 HC52 single THT S6 C7 single THT C7 O7 double THT C7 C8 single THT C8 C9 single THT C8 HC81 single THT C8 HC82 single THT C9 C10 single THT C9 HC91 single THT C9 HC92 single THT C10 C11 single THT C10 H101 single THT C10 H102 single THT C11 C12 single THT C11 H111 single THT C11 H112 single THT C12 C13 single THT C12 H121 single THT C12 H122 single THT C13 C14 single THT C13 H131 single THT C13 H132 single THT C14 C15 single THT C14 H141 single THT C14 H142 single THT C15 C16 single THT C15 H151 single THT C15 H152 single THT C16 C17 single THT C16 H161 single THT C16 H162 single THT C17 C18 single THT C17 H171 single THT C17 H172 single THT C18 C19 single THT C18 H181 single THT C18 H182 single THT C19 C20 single THT C19 H191 single THT C19 H192 single THT C20 C21 single THT C20 H201 single THT C20 H202 single THT C21 C22 single THT C21 H211 single THT C21 H212 single THT C22 H221 single THT C22 H222 single THT C22 H223 single # data_comp_THX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THX C1* C . 0.000 THX C10 C . 0.000 THX C11 C . 0.000 THX C12 C . 0.000 THX C13 C . 0.000 THX C14 C . 0.000 THX C15 C . 0.000 THX C16 C . 0.000 THX C17 C . 0.000 THX C18 C . 0.000 THX C19 C . 0.000 THX C2 C . 0.000 THX C2* C . 0.000 THX C20 C . 0.000 THX C21 C . 0.000 THX C22 C . 0.000 THX C23 C . 0.000 THX C24 C . 0.000 THX C25 C . 0.000 THX C26 C . 0.000 THX C27 C . 0.000 THX C28 C . 0.000 THX C29 C . 0.000 THX C3* C . 0.000 THX C30 C . 0.000 THX C31 C . 0.000 THX C32 C . 0.000 THX C33 C . 0.000 THX C34 C . 0.000 THX C35 C . 0.000 THX C36 C . 0.000 THX C37 C . 0.000 THX C38 C . 0.000 THX C39 C . 0.000 THX C4 C . 0.000 THX C4* C . 0.000 THX C40 C . 0.000 THX C41 C . 0.000 THX C42 C . 0.000 THX C43 C . 0.000 THX C44 C . 0.000 THX C45 C . 0.000 THX C46 C . 0.000 THX C5 C . 0.000 THX C5* C . 0.000 THX C5M C . 0.000 THX C6 C . 0.000 THX C7 C . 0.000 THX C8 C . 0.000 THX C9 C . 0.000 THX N1 N . 0.000 THX N10 N . 0.000 THX N15 N . 0.000 THX N3 N . 0.000 THX N4 N . 0.000 THX N5 N . 0.000 THX N6 N . 0.000 THX N7 N . 0.000 THX N8 N . 0.000 THX N9 N . 0.000 THX O1P O . 0.000 THX O2 O . 0.000 THX O2P O . 0.000 THX O3* O . 0.000 THX O3P O . 0.000 THX O4 O . 0.000 THX O4* O . 0.000 THX O5* O . 0.000 THX O6 O . 0.000 THX O7 O . 0.000 THX O8 O . 0.000 THX O9 O . 0.000 THX P P . 0.000 THX H1* H . 0.000 THX H15 H . 0.000 THX H18 H . 0.000 THX H19 H . 0.000 THX H26 H . 0.000 THX H29 H . 0.000 THX H3 H . 0.000 THX H3* H . 0.000 THX H30 H . 0.000 THX H37 H . 0.000 THX H4* H . 0.000 THX H40 H . 0.000 THX H41 H . 0.000 THX H6 H . 0.000 THX HN4 H . 0.000 THX HN5 H . 0.000 THX HN7 H . 0.000 THX HN9 H . 0.000 THX H101 H . 0.000 THX H111 H . 0.000 THX H121 H . 0.000 THX H151 H . 0.000 THX H2*1 H . 0.000 THX H221 H . 0.000 THX H231 H . 0.000 THX H331 H . 0.000 THX H341 H . 0.000 THX H441 H . 0.000 THX H451 H . 0.000 THX H5*1 H . 0.000 THX H5M1 H . 0.000 THX H71 H . 0.000 THX H81 H . 0.000 THX H91 H . 0.000 THX H102 H . 0.000 THX H112 H . 0.000 THX H122 H . 0.000 THX H152 H . 0.000 THX H2*2 H . 0.000 THX H222 H . 0.000 THX H232 H . 0.000 THX H332 H . 0.000 THX H342 H . 0.000 THX H442 H . 0.000 THX H452 H . 0.000 THX H5*2 H . 0.000 THX H5M2 H . 0.000 THX H72 H . 0.000 THX H82 H . 0.000 THX H92 H . 0.000 THX H5M3 H . 0.000 THX HOP2 H . 0.000 THX HO*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 THX C1* O4* single THX C1* H1* single THX C1* N1 single THX C1* C2* single THX C10 C11 single THX C10 H101 single THX C10 H102 single THX C10 C9 single THX C11 C12 single THX C11 H111 single THX C11 H112 single THX C12 N4 single THX C12 H121 single THX C12 H122 single THX C13 C14 single THX C13 O6 double THX C13 N4 single THX C14 N5 single THX C14 C15 double THX C15 C16 single THX C15 H15 single THX C16 C21 double THX C16 C17 single THX C17 C18 double THX C17 N5 single THX C18 C19 single THX C18 H18 single THX C19 C20 double THX C19 H19 single THX C2 N1 single THX C2 O2 double THX C2 N3 single THX C2* H2*1 single THX C2* H2*2 single THX C2* C3* single THX C20 N6 single THX C20 C21 single THX C21 C22 single THX C22 C23 single THX C22 H221 single THX C22 H222 single THX C23 H231 single THX C23 H232 single THX C23 N6 single THX C24 C25 single THX C24 O7 double THX C24 N6 single THX C25 N7 single THX C25 C26 double THX C26 C27 single THX C26 H26 single THX C27 C32 double THX C27 C28 single THX C28 C29 double THX C28 N7 single THX C29 C30 single THX C29 H29 single THX C3* C4* single THX C3* H3* single THX C3* O3* single THX C30 C31 double THX C30 H30 single THX C31 N8 single THX C31 C32 single THX C32 C33 single THX C33 C34 single THX C33 H331 single THX C33 H332 single THX C34 H341 single THX C34 H342 single THX C34 N8 single THX C35 C36 single THX C35 O8 double THX C35 N8 single THX C36 N9 single THX C36 C37 double THX C37 C38 single THX C37 H37 single THX C38 C43 double THX C38 C39 single THX C39 C40 double THX C39 N9 single THX C4 N3 single THX C4 O4 double THX C4 C5 single THX C4* C5* single THX C4* H4* single THX C4* O4* single THX C40 C41 single THX C40 H40 single THX C41 C42 double THX C41 H41 single THX C42 N10 single THX C42 C43 single THX C43 C44 single THX C44 C45 single THX C44 H441 single THX C44 H442 single THX C45 H451 single THX C45 H452 single THX C45 N10 single THX C46 N15 single THX C46 O9 double THX C46 N10 single THX C5 C6 double THX C5 C5M single THX C5* O5* single THX C5* H5*1 single THX C5* H5*2 single THX C5M H5M1 single THX C5M H5M2 single THX C5M H5M3 single THX C6 N1 single THX C6 H6 single THX C7 C8 single THX C7 H71 single THX C7 H72 single THX C7 O3P single THX C8 C9 single THX C8 H81 single THX C8 H82 single THX C9 H91 single THX C9 H92 single THX N15 H151 single THX N15 H152 single THX N3 H3 single THX N4 HN4 single THX N5 HN5 single THX N7 HN7 single THX N9 HN9 single THX O1P P double THX O2P P single THX O2P HOP2 single THX O3* HO*3 single THX O3P P single THX O5* P single # data_comp_THZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THZ C1 C . 0.000 THZ N1 N . 0.000 THZ C2 C . 0.000 THZ C3 C . 0.000 THZ C4 C . 0.000 THZ C5 C . 0.000 THZ C6 C . 0.000 THZ C7 C . 0.000 THZ S1 S . 0.000 THZ H1 H . 0.000 THZ H3 H . 0.000 THZ H4 H . 0.000 THZ H5 H . 0.000 THZ 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 THZ C1 N1 double THZ C1 S1 single THZ C1 H1 single THZ N1 C2 single THZ C2 C3 double THZ C2 C7 single THZ C3 C4 single THZ C3 H3 single THZ C4 C5 double THZ C4 H4 single THZ C5 C6 single THZ C5 H5 single THZ C6 C7 double THZ C6 H6 single THZ C7 S1 single # data_comp_TI1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TI1 SG S . 0.000 TI1 CA1 C . 0.000 TI1 CB1 C . 0.000 TI1 CG1 C . 0.000 TI1 CD1 C . 0.000 TI1 CE1 C . 0.000 TI1 CF1 C . 0.000 TI1 C1 C . 0.000 TI1 O1 O . 0.000 TI1 N2 N . 0.000 TI1 CA2 C . 0.000 TI1 CB2 C . 0.000 TI1 CG2 C . 0.000 TI1 CD3 C . 0.000 TI1 CD4 C . 0.000 TI1 CE3 C . 0.000 TI1 CE4 C . 0.000 TI1 CZ2 C . 0.000 TI1 C2 C . 0.000 TI1 O2 O . 0.000 TI1 N3 N . 0.000 TI1 CA3 C . 0.000 TI1 CB3 C . 0.000 TI1 C3 C . 0.000 TI1 O3 O . 0.000 TI1 OXT O . 0.000 TI1 HS H . 0.000 TI1 HA1 H . 0.000 TI1 HB11 H . 0.000 TI1 HB12 H . 0.000 TI1 HG11 H . 0.000 TI1 HG12 H . 0.000 TI1 HD11 H . 0.000 TI1 HD12 H . 0.000 TI1 HE11 H . 0.000 TI1 HE12 H . 0.000 TI1 HF11 H . 0.000 TI1 HF12 H . 0.000 TI1 HF13 H . 0.000 TI1 HN2 H . 0.000 TI1 HA2 H . 0.000 TI1 HB21 H . 0.000 TI1 HB22 H . 0.000 TI1 HD3 H . 0.000 TI1 HE3 H . 0.000 TI1 HZ2 H . 0.000 TI1 HE4 H . 0.000 TI1 HD4 H . 0.000 TI1 HN3 H . 0.000 TI1 HA3 H . 0.000 TI1 HB31 H . 0.000 TI1 HB32 H . 0.000 TI1 HB33 H . 0.000 TI1 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 TI1 SG CA1 single TI1 SG HS single TI1 CA1 CB1 single TI1 CA1 C1 single TI1 CA1 HA1 single TI1 CB1 CG1 single TI1 CB1 HB11 single TI1 CB1 HB12 single TI1 CG1 CD1 single TI1 CG1 HG11 single TI1 CG1 HG12 single TI1 CD1 CE1 single TI1 CD1 HD11 single TI1 CD1 HD12 single TI1 CE1 CF1 single TI1 CE1 HE11 single TI1 CE1 HE12 single TI1 CF1 HF11 single TI1 CF1 HF12 single TI1 CF1 HF13 single TI1 C1 O1 double TI1 C1 N2 single TI1 N2 CA2 single TI1 N2 HN2 single TI1 CA2 CB2 single TI1 CA2 C2 single TI1 CA2 HA2 single TI1 CB2 CG2 single TI1 CB2 HB21 single TI1 CB2 HB22 single TI1 CG2 CD3 double TI1 CG2 CD4 single TI1 CD3 CE3 single TI1 CD3 HD3 single TI1 CD4 CE4 double TI1 CD4 HD4 single TI1 CE3 CZ2 double TI1 CE3 HE3 single TI1 CE4 CZ2 single TI1 CE4 HE4 single TI1 CZ2 HZ2 single TI1 C2 O2 double TI1 C2 N3 single TI1 N3 CA3 single TI1 N3 HN3 single TI1 CA3 CB3 single TI1 CA3 C3 single TI1 CA3 HA3 single TI1 CB3 HB31 single TI1 CB3 HB32 single TI1 CB3 HB33 single TI1 C3 O3 double TI1 C3 OXT single TI1 OXT HXT single # data_comp_TI2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TI2 SG S . 0.000 TI2 CA1 C . 0.000 TI2 CB1 C . 0.000 TI2 CG1 C . 0.000 TI2 CD1 C . 0.000 TI2 CD2 C . 0.000 TI2 CE1 C . 0.000 TI2 CE2 C . 0.000 TI2 CZ1 C . 0.000 TI2 C1 C . 0.000 TI2 O1 O . 0.000 TI2 N2 N . 0.000 TI2 CA2 C . 0.000 TI2 CB2 C . 0.000 TI2 CG2 C . 0.000 TI2 CD3 C . 0.000 TI2 CD4 C . 0.000 TI2 CE3 C . 0.000 TI2 CE4 C . 0.000 TI2 CZ2 C . 0.000 TI2 C2 C . 0.000 TI2 O2 O . 0.000 TI2 N3 N . 0.000 TI2 CA3 C . 0.000 TI2 CB3 C . 0.000 TI2 CG3 C . 0.000 TI2 CD5 C . 0.000 TI2 CE5 C . 0.000 TI2 CD6 C . 0.000 TI2 CE6 C . 0.000 TI2 CZ3 C . 0.000 TI2 OH O . 0.000 TI2 C3 C . 0.000 TI2 O3 O . 0.000 TI2 OXT O . 0.000 TI2 HS H . 0.000 TI2 HA1 H . 0.000 TI2 HB11 H . 0.000 TI2 HB12 H . 0.000 TI2 HD1 H . 0.000 TI2 HE1 H . 0.000 TI2 HZ1 H . 0.000 TI2 HE2 H . 0.000 TI2 HD2 H . 0.000 TI2 HN2 H . 0.000 TI2 HA2 H . 0.000 TI2 HB21 H . 0.000 TI2 HB22 H . 0.000 TI2 HD3 H . 0.000 TI2 HE3 H . 0.000 TI2 HZ2 H . 0.000 TI2 HE4 H . 0.000 TI2 HD4 H . 0.000 TI2 HN3 H . 0.000 TI2 HA3 H . 0.000 TI2 HB31 H . 0.000 TI2 HB32 H . 0.000 TI2 HD5 H . 0.000 TI2 HE5 H . 0.000 TI2 HO H . 0.000 TI2 HE6 H . 0.000 TI2 HD6 H . 0.000 TI2 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 TI2 SG CA1 single TI2 SG HS single TI2 CA1 CB1 single TI2 CA1 C1 single TI2 CA1 HA1 single TI2 CB1 CG1 single TI2 CB1 HB11 single TI2 CB1 HB12 single TI2 CG1 CD1 double TI2 CG1 CD2 single TI2 CD1 CE1 single TI2 CD1 HD1 single TI2 CD2 CE2 double TI2 CD2 HD2 single TI2 CE1 CZ1 double TI2 CE1 HE1 single TI2 CE2 CZ1 single TI2 CE2 HE2 single TI2 CZ1 HZ1 single TI2 C1 O1 double TI2 C1 N2 single TI2 N2 CA2 single TI2 N2 HN2 single TI2 CA2 CB2 single TI2 CA2 C2 single TI2 CA2 HA2 single TI2 CB2 CG2 single TI2 CB2 HB21 single TI2 CB2 HB22 single TI2 CG2 CD3 double TI2 CG2 CD4 single TI2 CD3 CE3 single TI2 CD3 HD3 single TI2 CD4 CE4 double TI2 CD4 HD4 single TI2 CE3 CZ2 double TI2 CE3 HE3 single TI2 CE4 CZ2 single TI2 CE4 HE4 single TI2 CZ2 HZ2 single TI2 C2 O2 double TI2 C2 N3 single TI2 N3 CA3 single TI2 N3 HN3 single TI2 CA3 CB3 single TI2 CA3 C3 single TI2 CA3 HA3 single TI2 CB3 CG3 single TI2 CB3 HB31 single TI2 CB3 HB32 single TI2 CG3 CD5 double TI2 CG3 CD6 single TI2 CD5 CE5 single TI2 CD5 HD5 single TI2 CE5 CZ3 double TI2 CE5 HE5 single TI2 CD6 CE6 double TI2 CD6 HD6 single TI2 CE6 CZ3 single TI2 CE6 HE6 single TI2 CZ3 OH single TI2 OH HO single TI2 C3 O3 double TI2 C3 OXT single TI2 OXT HXT single # data_comp_TI3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TI3 SG S . 0.000 TI3 CA1 C . 0.000 TI3 CB1 C . 0.000 TI3 CG1 C . 0.000 TI3 CD1 C . 0.000 TI3 CD2 C . 0.000 TI3 CE1 C . 0.000 TI3 CE2 C . 0.000 TI3 CZ1 C . 0.000 TI3 C1 C . 0.000 TI3 O1 O . 0.000 TI3 N2 N . 0.000 TI3 CA2 C . 0.000 TI3 C2 C . 0.000 TI3 O2 O . 0.000 TI3 N3 N . 0.000 TI3 CD3 C . 0.000 TI3 CA3 C . 0.000 TI3 CB3 C . 0.000 TI3 CG3 C . 0.000 TI3 CG4 C . 0.000 TI3 CD5 C . 0.000 TI3 CD4 C . 0.000 TI3 CE5 C . 0.000 TI3 CE4 C . 0.000 TI3 CZ3 C . 0.000 TI3 C3 C . 0.000 TI3 O3 O . 0.000 TI3 OXT O . 0.000 TI3 HS H . 0.000 TI3 HA1 H . 0.000 TI3 HB11 H . 0.000 TI3 HB12 H . 0.000 TI3 HD1 H . 0.000 TI3 HE1 H . 0.000 TI3 HZ1 H . 0.000 TI3 HE2 H . 0.000 TI3 HD2 H . 0.000 TI3 HN2 H . 0.000 TI3 HA21 H . 0.000 TI3 HA22 H . 0.000 TI3 HA3 H . 0.000 TI3 HB31 H . 0.000 TI3 HB32 H . 0.000 TI3 HG31 H . 0.000 TI3 HG32 H . 0.000 TI3 HD3 H . 0.000 TI3 HD5 H . 0.000 TI3 HE5 H . 0.000 TI3 HZ3 H . 0.000 TI3 HE4 H . 0.000 TI3 HD4 H . 0.000 TI3 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 TI3 SG CA1 single TI3 SG HS single TI3 CA1 CB1 single TI3 CA1 C1 single TI3 CA1 HA1 single TI3 CB1 CG1 single TI3 CB1 HB11 single TI3 CB1 HB12 single TI3 CG1 CD1 double TI3 CG1 CD2 single TI3 CD1 CE1 single TI3 CD1 HD1 single TI3 CD2 CE2 double TI3 CD2 HD2 single TI3 CE1 CZ1 double TI3 CE1 HE1 single TI3 CE2 CZ1 single TI3 CE2 HE2 single TI3 CZ1 HZ1 single TI3 C1 O1 double TI3 C1 N2 single TI3 N2 CA2 single TI3 N2 HN2 single TI3 CA2 C2 single TI3 CA2 HA21 single TI3 CA2 HA22 single TI3 C2 O2 double TI3 C2 N3 single TI3 N3 CD3 single TI3 N3 CA3 single TI3 CD3 CG3 single TI3 CD3 CG4 single TI3 CD3 HD3 single TI3 CA3 CB3 single TI3 CA3 C3 single TI3 CA3 HA3 single TI3 CB3 CG3 single TI3 CB3 HB31 single TI3 CB3 HB32 single TI3 CG3 HG31 single TI3 CG3 HG32 single TI3 CG4 CD4 double TI3 CG4 CD5 single TI3 CD5 CE5 double TI3 CD5 HD5 single TI3 CD4 CE4 single TI3 CD4 HD4 single TI3 CE5 CZ3 single TI3 CE5 HE5 single TI3 CE4 CZ3 double TI3 CE4 HE4 single TI3 CZ3 HZ3 single TI3 C3 O3 double TI3 C3 OXT single TI3 OXT HXT single # data_comp_TIA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TIA S1 S . 0.000 TIA C2 C . 0.000 TIA N3 N . 0.000 TIA C4 C . 0.000 TIA C5 C . 0.000 TIA C6 C . 0.000 TIA O6 O . 0.000 TIA N6 N . 0.000 TIA C1* C . 0.000 TIA C2* C . 0.000 TIA O2* O . 0.000 TIA C3* C . 0.000 TIA O3* O . 0.000 TIA C4* C . 0.000 TIA O4* O . 0.000 TIA C5* C . 0.000 TIA H5 H . 0.000 TIA HN61 H . 0.000 TIA HN62 H . 0.000 TIA H1* H . 0.000 TIA H2* H . 0.000 TIA HO2* H . 0.000 TIA H3* H . 0.000 TIA HO3* H . 0.000 TIA H4* H . 0.000 TIA H5*1 H . 0.000 TIA H5*2 H . 0.000 TIA H5*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 TIA S1 C2 single TIA S1 C5 single TIA C2 N3 double TIA C2 C1* single TIA N3 C4 single TIA C4 C5 double TIA C4 C6 single TIA C5 H5 single TIA C6 O6 double TIA C6 N6 single TIA N6 HN61 single TIA N6 HN62 single TIA C1* C2* single TIA C1* O4* single TIA C1* H1* single TIA C2* C3* single TIA C2* O2* single TIA C2* H2* single TIA O2* HO2* single TIA C3* C4* single TIA C3* O3* single TIA C3* H3* single TIA O3* HO3* single TIA C4* C5* single TIA C4* O4* single TIA C4* H4* single TIA C5* H5*1 single TIA C5* H5*2 single TIA C5* H5*3 single # data_comp_TIB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TIB N1 N . 0.000 TIB C2 C . 0.000 TIB C3 C . 0.000 TIB N4 N . 0.000 TIB C5 C . 0.000 TIB C6 C . 0.000 TIB C7 C . 0.000 TIB CL7 CL . 0.000 TIB C8 C . 0.000 TIB C9 C . 0.000 TIB N10 N . 0.000 TIB C11 C . 0.000 TIB S11 S . 0.000 TIB C12 C . 0.000 TIB C13 C . 0.000 TIB C14 C . 0.000 TIB C15 C . 0.000 TIB C16 C . 0.000 TIB C17 C . 0.000 TIB C18 C . 0.000 TIB C19 C . 0.000 TIB H21 H . 0.000 TIB H22 H . 0.000 TIB H3 H . 0.000 TIB H51 H . 0.000 TIB H52 H . 0.000 TIB H6 H . 0.000 TIB H8 H . 0.000 TIB H10 H . 0.000 TIB H141 H . 0.000 TIB H142 H . 0.000 TIB H143 H . 0.000 TIB H151 H . 0.000 TIB H152 H . 0.000 TIB H16 H . 0.000 TIB H181 H . 0.000 TIB H182 H . 0.000 TIB H183 H . 0.000 TIB H191 H . 0.000 TIB H192 H . 0.000 TIB H193 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TIB N1 C2 single TIB N1 C11 single TIB N1 C12 single TIB C2 C3 single TIB C2 H21 single TIB C2 H22 single TIB C3 N4 single TIB C3 C14 single TIB C3 H3 single TIB N4 C5 single TIB N4 C15 single TIB C5 C13 single TIB C5 H51 single TIB C5 H52 single TIB C6 C7 double TIB C6 C13 single TIB C6 H6 single TIB C7 C8 single TIB C7 CL7 single TIB C8 C9 double TIB C8 H8 single TIB C9 N10 single TIB C9 C12 single TIB N10 C11 single TIB N10 H10 single TIB C11 S11 double TIB C12 C13 double TIB C14 H141 single TIB C14 H142 single TIB C14 H143 single TIB C15 C16 single TIB C15 H151 single TIB C15 H152 single TIB C16 C17 double TIB C16 H16 single TIB C17 C18 single TIB C17 C19 single TIB C18 H181 single TIB C18 H182 single TIB C18 H183 single TIB C19 H191 single TIB C19 H192 single TIB C19 H193 single # data_comp_TIH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TIH N N . 0.000 TIH CA C . 0.000 TIH C C . 0.000 TIH O O . 0.000 TIH OXT O . 0.000 TIH CB C . 0.000 TIH CG C . 0.000 TIH CD C . 0.000 TIH CE1 C . 0.000 TIH CE2 C . 0.000 TIH SD S . 0.000 TIH HN1 H . 0.000 TIH HN2 H . 0.000 TIH HA H . 0.000 TIH HXT H . 0.000 TIH HB1 H . 0.000 TIH HB2 H . 0.000 TIH HD H . 0.000 TIH HE1 H . 0.000 TIH 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 TIH N CA single TIH N HN1 single TIH N HN2 single TIH CA CB single TIH CA C single TIH CA HA single TIH C O double TIH C OXT single TIH OXT HXT single TIH CB CG single TIH CB HB1 single TIH CB HB2 single TIH CG CD double TIH CG SD single TIH CD CE1 single TIH CD HD single TIH CE1 CE2 double TIH CE1 HE1 single TIH CE2 SD single TIH CE2 HE2 single # data_comp_TLX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TLX N1 N . 0.000 TLX C2 C . 0.000 TLX C3 C . 0.000 TLX C4 C . 0.000 TLX N5 N . 0.000 TLX C6 C . 0.000 TLX C7 C . 0.000 TLX C8 C . 0.000 TLX C9 C . 0.000 TLX 'C1'' C . 0.000 TLX 'C2'' C . 0.000 TLX 'C3'' C . 0.000 TLX 'C4'' C . 0.000 TLX 'C5'' C . 0.000 TLX 'CM'' C . 0.000 TLX 'N'' N . 0.000 TLX H21 H . 0.000 TLX H22 H . 0.000 TLX H31 H . 0.000 TLX H32 H . 0.000 TLX H41 H . 0.000 TLX H42 H . 0.000 TLX H61 H . 0.000 TLX H62 H . 0.000 TLX H71 H . 0.000 TLX H72 H . 0.000 TLX H81 H . 0.000 TLX H82 H . 0.000 TLX H9 H . 0.000 TLX 'H1'1' H . 0.000 TLX 'H1'2' H . 0.000 TLX 'H2'' H . 0.000 TLX 'H3'1' H . 0.000 TLX 'H3'2' H . 0.000 TLX 'H4'' H . 0.000 TLX 'H5'1' H . 0.000 TLX 'H5'2' H . 0.000 TLX 'H5'3' H . 0.000 TLX 'HM'1' H . 0.000 TLX 'HM'2' H . 0.000 TLX 'HM'3' H . 0.000 TLX 'HN'1' H . 0.000 TLX 'HN'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 TLX N1 C2 single TLX N1 C9 single TLX N1 'C1'' single TLX C2 C3 single TLX C2 H21 single TLX C2 H22 single TLX C3 C4 single TLX C3 H31 single TLX C3 H32 single TLX C4 N5 single TLX C4 H41 single TLX C4 H42 single TLX N5 C6 single TLX N5 C9 single TLX C6 C7 single TLX C6 H61 single TLX C6 H62 single TLX C7 C8 single TLX C7 H71 single TLX C7 H72 single TLX C8 C9 single TLX C8 H81 single TLX C8 H82 single TLX C9 H9 single TLX 'C1'' 'C2'' single TLX 'C1'' 'H1'1' single TLX 'C1'' 'H1'2' single TLX 'C2'' 'C3'' single TLX 'C2'' 'N'' single TLX 'C2'' 'H2'' single TLX 'C3'' 'C4'' single TLX 'C3'' 'H3'1' single TLX 'C3'' 'H3'2' single TLX 'C4'' 'C5'' single TLX 'C4'' 'CM'' single TLX 'C4'' 'H4'' single TLX 'C5'' 'H5'1' single TLX 'C5'' 'H5'2' single TLX 'C5'' 'H5'3' single TLX 'CM'' 'HM'1' single TLX 'CM'' 'HM'2' single TLX 'CM'' 'HM'3' single TLX 'N'' 'HN'1' single TLX 'N'' 'HN'2' single # data_comp_TM5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TM5 C11 C . 0.000 TM5 S11 S . 0.000 TM5 C21 C . 0.000 TM5 O21 O . 0.000 TM5 C31 C . 0.000 TM5 O31 O . 0.000 TM5 C41 C . 0.000 TM5 O41 O . 0.000 TM5 C51 C . 0.000 TM5 O51 O . 0.000 TM5 C61 C . 0.000 TM5 O61 O . 0.000 TM5 C12 C . 0.000 TM5 C22 C . 0.000 TM5 O22 O . 0.000 TM5 C32 C . 0.000 TM5 O32 O . 0.000 TM5 C42 C . 0.000 TM5 C52 C . 0.000 TM5 O52 O . 0.000 TM5 C62 C . 0.000 TM5 O62 O . 0.000 TM5 C13 C . 0.000 TM5 S13 S . 0.000 TM5 C23 C . 0.000 TM5 O23 O . 0.000 TM5 C33 C . 0.000 TM5 O33 O . 0.000 TM5 C43 C . 0.000 TM5 O43 O . 0.000 TM5 C53 C . 0.000 TM5 O53 O . 0.000 TM5 C63 C . 0.000 TM5 O63 O . 0.000 TM5 C14 C . 0.000 TM5 C24 C . 0.000 TM5 O24 O . 0.000 TM5 C34 C . 0.000 TM5 O34 O . 0.000 TM5 C44 C . 0.000 TM5 C54 C . 0.000 TM5 O54 O . 0.000 TM5 C64 C . 0.000 TM5 O64 O . 0.000 TM5 C15 C . 0.000 TM5 S15 S . 0.000 TM5 C25 C . 0.000 TM5 O25 O . 0.000 TM5 C35 C . 0.000 TM5 O35 O . 0.000 TM5 C45 C . 0.000 TM5 O45 O . 0.000 TM5 C55 C . 0.000 TM5 O55 O . 0.000 TM5 C65 C . 0.000 TM5 O65 O . 0.000 TM5 H11 H . 0.000 TM5 HS11 H . 0.000 TM5 H21 H . 0.000 TM5 HO21 H . 0.000 TM5 H31 H . 0.000 TM5 HO31 H . 0.000 TM5 H41 H . 0.000 TM5 H51 H . 0.000 TM5 H611 H . 0.000 TM5 H612 H . 0.000 TM5 HO61 H . 0.000 TM5 H12 H . 0.000 TM5 H22 H . 0.000 TM5 HO22 H . 0.000 TM5 H32 H . 0.000 TM5 HO32 H . 0.000 TM5 H42 H . 0.000 TM5 H52 H . 0.000 TM5 H621 H . 0.000 TM5 H622 H . 0.000 TM5 HO62 H . 0.000 TM5 H13 H . 0.000 TM5 H23 H . 0.000 TM5 HO23 H . 0.000 TM5 H33 H . 0.000 TM5 HO33 H . 0.000 TM5 H43 H . 0.000 TM5 H53 H . 0.000 TM5 H631 H . 0.000 TM5 H632 H . 0.000 TM5 HO63 H . 0.000 TM5 H14 H . 0.000 TM5 H24 H . 0.000 TM5 HO24 H . 0.000 TM5 H34 H . 0.000 TM5 HO34 H . 0.000 TM5 H44 H . 0.000 TM5 H54 H . 0.000 TM5 H641 H . 0.000 TM5 H642 H . 0.000 TM5 HO64 H . 0.000 TM5 H15 H . 0.000 TM5 H25 H . 0.000 TM5 HO25 H . 0.000 TM5 H35 H . 0.000 TM5 HO35 H . 0.000 TM5 H45 H . 0.000 TM5 HO45 H . 0.000 TM5 H55 H . 0.000 TM5 H651 H . 0.000 TM5 H652 H . 0.000 TM5 HO65 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TM5 C11 S11 single TM5 C11 C21 single TM5 C11 O51 single TM5 C11 H11 single TM5 S11 HS11 single TM5 C21 O21 single TM5 C21 C31 single TM5 C21 H21 single TM5 O21 HO21 single TM5 C31 O31 single TM5 C31 C41 single TM5 C31 H31 single TM5 O31 HO31 single TM5 C41 O41 single TM5 C41 C51 single TM5 C41 H41 single TM5 O41 C12 single TM5 C51 O51 single TM5 C51 C61 single TM5 C51 H51 single TM5 C61 O61 single TM5 C61 H611 single TM5 C61 H612 single TM5 O61 HO61 single TM5 C12 C22 single TM5 C12 O52 single TM5 C12 H12 single TM5 C22 O22 single TM5 C22 C32 single TM5 C22 H22 single TM5 O22 HO22 single TM5 C32 O32 single TM5 C32 C42 single TM5 C32 H32 single TM5 O32 HO32 single TM5 C42 C52 single TM5 C42 S13 single TM5 C42 H42 single TM5 C52 O52 single TM5 C52 C62 single TM5 C52 H52 single TM5 C62 O62 single TM5 C62 H621 single TM5 C62 H622 single TM5 O62 HO62 single TM5 C13 S13 single TM5 C13 C23 single TM5 C13 O53 single TM5 C13 H13 single TM5 C23 O23 single TM5 C23 C33 single TM5 C23 H23 single TM5 O23 HO23 single TM5 C33 O33 single TM5 C33 C43 single TM5 C33 H33 single TM5 O33 HO33 single TM5 C43 O43 single TM5 C43 C53 single TM5 C43 H43 single TM5 O43 C14 single TM5 C53 O53 single TM5 C53 C63 single TM5 C53 H53 single TM5 C63 O63 single TM5 C63 H631 single TM5 C63 H632 single TM5 O63 HO63 single TM5 C14 C24 single TM5 C14 O54 single TM5 C14 H14 single TM5 C24 O24 single TM5 C24 C34 single TM5 C24 H24 single TM5 O24 HO24 single TM5 C34 O34 single TM5 C34 C44 single TM5 C34 H34 single TM5 O34 HO34 single TM5 C44 C54 single TM5 C44 S15 single TM5 C44 H44 single TM5 C54 O54 single TM5 C54 C64 single TM5 C54 H54 single TM5 C64 O64 single TM5 C64 H641 single TM5 C64 H642 single TM5 O64 HO64 single TM5 C15 S15 single TM5 C15 C25 single TM5 C15 O55 single TM5 C15 H15 single TM5 C25 O25 single TM5 C25 C35 single TM5 C25 H25 single TM5 O25 HO25 single TM5 C35 O35 single TM5 C35 C45 single TM5 C35 H35 single TM5 O35 HO35 single TM5 C45 O45 single TM5 C45 C55 single TM5 C45 H45 single TM5 O45 HO45 single TM5 C55 O55 single TM5 C55 C65 single TM5 C55 H55 single TM5 C65 O65 single TM5 C65 H651 single TM5 C65 H652 single TM5 O65 HO65 single # data_comp_TM6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TM6 O41 O . 0.000 TM6 C12 C . 0.000 TM6 C22 C . 0.000 TM6 O22 O . 0.000 TM6 C32 C . 0.000 TM6 O32 O . 0.000 TM6 C42 C . 0.000 TM6 C52 C . 0.000 TM6 O52 O . 0.000 TM6 C62 C . 0.000 TM6 O62 O . 0.000 TM6 C13 C . 0.000 TM6 S13 S . 0.000 TM6 C23 C . 0.000 TM6 O23 O . 0.000 TM6 C33 C . 0.000 TM6 O33 O . 0.000 TM6 C43 C . 0.000 TM6 O43 O . 0.000 TM6 C53 C . 0.000 TM6 O53 O . 0.000 TM6 C63 C . 0.000 TM6 O63 O . 0.000 TM6 C14 C . 0.000 TM6 C24 C . 0.000 TM6 O24 O . 0.000 TM6 C34 C . 0.000 TM6 O34 O . 0.000 TM6 C44 C . 0.000 TM6 C54 C . 0.000 TM6 O54 O . 0.000 TM6 C64 C . 0.000 TM6 O64 O . 0.000 TM6 C15 C . 0.000 TM6 S15 S . 0.000 TM6 C25 C . 0.000 TM6 O25 O . 0.000 TM6 C35 C . 0.000 TM6 O35 O . 0.000 TM6 C45 C . 0.000 TM6 O45 O . 0.000 TM6 C55 C . 0.000 TM6 O55 O . 0.000 TM6 C65 C . 0.000 TM6 O65 O . 0.000 TM6 C16 C . 0.000 TM6 C26 C . 0.000 TM6 O26 O . 0.000 TM6 C36 C . 0.000 TM6 O36 O . 0.000 TM6 C46 C . 0.000 TM6 C56 C . 0.000 TM6 O56 O . 0.000 TM6 C66 C . 0.000 TM6 O66 O . 0.000 TM6 C17 C . 0.000 TM6 S17 S . 0.000 TM6 C27 C . 0.000 TM6 O27 O . 0.000 TM6 C37 C . 0.000 TM6 O37 O . 0.000 TM6 C47 C . 0.000 TM6 O47 O . 0.000 TM6 C57 C . 0.000 TM6 O57 O . 0.000 TM6 C67 C . 0.000 TM6 O67 O . 0.000 TM6 HO41 H . 0.000 TM6 H12 H . 0.000 TM6 H22 H . 0.000 TM6 HO22 H . 0.000 TM6 H32 H . 0.000 TM6 HO32 H . 0.000 TM6 H42 H . 0.000 TM6 H52 H . 0.000 TM6 H621 H . 0.000 TM6 H622 H . 0.000 TM6 HO62 H . 0.000 TM6 H13 H . 0.000 TM6 H23 H . 0.000 TM6 HO23 H . 0.000 TM6 H33 H . 0.000 TM6 HO33 H . 0.000 TM6 H43 H . 0.000 TM6 H53 H . 0.000 TM6 H631 H . 0.000 TM6 H632 H . 0.000 TM6 HO63 H . 0.000 TM6 H14 H . 0.000 TM6 H24 H . 0.000 TM6 HO24 H . 0.000 TM6 H34 H . 0.000 TM6 HO34 H . 0.000 TM6 H44 H . 0.000 TM6 H54 H . 0.000 TM6 H641 H . 0.000 TM6 H642 H . 0.000 TM6 HO64 H . 0.000 TM6 H15 H . 0.000 TM6 H25 H . 0.000 TM6 HO25 H . 0.000 TM6 H35 H . 0.000 TM6 HO35 H . 0.000 TM6 H45 H . 0.000 TM6 H55 H . 0.000 TM6 H651 H . 0.000 TM6 H652 H . 0.000 TM6 HO65 H . 0.000 TM6 H16 H . 0.000 TM6 H26 H . 0.000 TM6 HO26 H . 0.000 TM6 H36 H . 0.000 TM6 HO36 H . 0.000 TM6 H46 H . 0.000 TM6 H56 H . 0.000 TM6 H661 H . 0.000 TM6 H662 H . 0.000 TM6 HO66 H . 0.000 TM6 H17 H . 0.000 TM6 H27 H . 0.000 TM6 HO27 H . 0.000 TM6 H37 H . 0.000 TM6 HO37 H . 0.000 TM6 H47 H . 0.000 TM6 HO47 H . 0.000 TM6 H57 H . 0.000 TM6 H671 H . 0.000 TM6 H672 H . 0.000 TM6 HO67 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TM6 O41 C12 single TM6 O41 HO41 single TM6 C12 C22 single TM6 C12 O52 single TM6 C12 H12 single TM6 C22 O22 single TM6 C22 C32 single TM6 C22 H22 single TM6 O22 HO22 single TM6 C32 O32 single TM6 C32 C42 single TM6 C32 H32 single TM6 O32 HO32 single TM6 C42 C52 single TM6 C42 S13 single TM6 C42 H42 single TM6 C52 O52 single TM6 C52 C62 single TM6 C52 H52 single TM6 C62 O62 single TM6 C62 H621 single TM6 C62 H622 single TM6 O62 HO62 single TM6 C13 S13 single TM6 C13 C23 single TM6 C13 O53 single TM6 C13 H13 single TM6 C23 O23 single TM6 C23 C33 single TM6 C23 H23 single TM6 O23 HO23 single TM6 C33 O33 single TM6 C33 C43 single TM6 C33 H33 single TM6 O33 HO33 single TM6 C43 O43 single TM6 C43 C53 single TM6 C43 H43 single TM6 O43 C14 single TM6 C53 O53 single TM6 C53 C63 single TM6 C53 H53 single TM6 C63 O63 single TM6 C63 H631 single TM6 C63 H632 single TM6 O63 HO63 single TM6 C14 C24 single TM6 C14 O54 single TM6 C14 H14 single TM6 C24 O24 single TM6 C24 C34 single TM6 C24 H24 single TM6 O24 HO24 single TM6 C34 O34 single TM6 C34 C44 single TM6 C34 H34 single TM6 O34 HO34 single TM6 C44 C54 single TM6 C44 S15 single TM6 C44 H44 single TM6 C54 O54 single TM6 C54 C64 single TM6 C54 H54 single TM6 C64 O64 single TM6 C64 H641 single TM6 C64 H642 single TM6 O64 HO64 single TM6 C15 S15 single TM6 C15 C25 single TM6 C15 O55 single TM6 C15 H15 single TM6 C25 O25 single TM6 C25 C35 single TM6 C25 H25 single TM6 O25 HO25 single TM6 C35 O35 single TM6 C35 C45 single TM6 C35 H35 single TM6 O35 HO35 single TM6 C45 O45 single TM6 C45 C55 single TM6 C45 H45 single TM6 O45 C16 single TM6 C55 O55 single TM6 C55 C65 single TM6 C55 H55 single TM6 C65 O65 single TM6 C65 H651 single TM6 C65 H652 single TM6 O65 HO65 single TM6 C16 C26 single TM6 C16 O56 single TM6 C16 H16 single TM6 C26 O26 single TM6 C26 C36 single TM6 C26 H26 single TM6 O26 HO26 single TM6 C36 O36 single TM6 C36 C46 single TM6 C36 H36 single TM6 O36 HO36 single TM6 C46 C56 single TM6 C46 S17 single TM6 C46 H46 single TM6 C56 O56 single TM6 C56 C66 single TM6 C56 H56 single TM6 C66 O66 single TM6 C66 H661 single TM6 C66 H662 single TM6 O66 HO66 single TM6 C17 S17 single TM6 C17 C27 single TM6 C17 O57 single TM6 C17 H17 single TM6 C27 O27 single TM6 C27 C37 single TM6 C27 H27 single TM6 O27 HO27 single TM6 C37 O37 single TM6 C37 C47 single TM6 C37 H37 single TM6 O37 HO37 single TM6 C47 O47 single TM6 C47 C57 single TM6 C47 H47 single TM6 O47 HO47 single TM6 C57 O57 single TM6 C57 C67 single TM6 C57 H57 single TM6 C67 O67 single TM6 C67 H671 single TM6 C67 H672 single TM6 O67 HO67 single # data_comp_TMB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TMB N N . 0.000 TMB CT C . 0.000 TMB CN C . 0.000 TMB CA C . 0.000 TMB C C . 0.000 TMB O O . 0.000 TMB OXT O . 0.000 TMB CB C . 0.000 TMB OG1 O . 0.000 TMB CG2 C . 0.000 TMB CD1 C . 0.000 TMB CD2 C . 0.000 TMB CE C . 0.000 TMB CZ C . 0.000 TMB CH C . 0.000 TMB HCT1 H . 0.000 TMB HCT2 H . 0.000 TMB HCT3 H . 0.000 TMB HCN1 H . 0.000 TMB HCN2 H . 0.000 TMB HCN3 H . 0.000 TMB HA H . 0.000 TMB HXT H . 0.000 TMB HB H . 0.000 TMB HG1 H . 0.000 TMB HG2 H . 0.000 TMB HD11 H . 0.000 TMB HD12 H . 0.000 TMB HD13 H . 0.000 TMB HD21 H . 0.000 TMB HD22 H . 0.000 TMB HE H . 0.000 TMB HZ H . 0.000 TMB HH1 H . 0.000 TMB HH2 H . 0.000 TMB HH3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TMB N CN single TMB N CA single TMB N CT single TMB CT HCT1 single TMB CT HCT2 single TMB CT HCT3 single TMB CN HCN1 single TMB CN HCN2 single TMB CN HCN3 single TMB CA CB single TMB CA C single TMB CA HA single TMB C O double TMB C OXT single TMB OXT HXT single TMB CB CG2 single TMB CB OG1 single TMB CB HB single TMB OG1 HG1 single TMB CG2 CD1 single TMB CG2 CD2 single TMB CG2 HG2 single TMB CD1 HD11 single TMB CD1 HD12 single TMB CD1 HD13 single TMB CD2 CE single TMB CD2 HD21 single TMB CD2 HD22 single TMB CE CZ double TMB CE HE single TMB CZ CH single TMB CZ HZ single TMB CH HH1 single TMB CH HH2 single TMB CH HH3 single # data_comp_TMD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TMD N N . 0.000 TMD CN C . 0.000 TMD CA C . 0.000 TMD C C . 0.000 TMD O O . 0.000 TMD OXT O . 0.000 TMD CB C . 0.000 TMD CD1 C . 0.000 TMD CD2 C . 0.000 TMD CE C . 0.000 TMD CZ C . 0.000 TMD CH C . 0.000 TMD OG2 O . 0.000 TMD CG1 C . 0.000 TMD HN H . 0.000 TMD HN1 H . 0.000 TMD HN2 H . 0.000 TMD HN3 H . 0.000 TMD HA H . 0.000 TMD HXT H . 0.000 TMD HB H . 0.000 TMD HD11 H . 0.000 TMD HD12 H . 0.000 TMD HD21 H . 0.000 TMD HD22 H . 0.000 TMD HD23 H . 0.000 TMD HE1 H . 0.000 TMD HE2 H . 0.000 TMD HZ1 H . 0.000 TMD HZ2 H . 0.000 TMD HH1 H . 0.000 TMD HH2 H . 0.000 TMD HH3 H . 0.000 TMD HO2 H . 0.000 TMD HG1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TMD N CN single TMD N CA single TMD N HN single TMD CN HN1 single TMD CN HN2 single TMD CN HN3 single TMD CA C single TMD CA CB single TMD CA HA single TMD C O double TMD C OXT single TMD OXT HXT single TMD CB OG2 single TMD CB CG1 single TMD CB HB single TMD CD1 CE single TMD CD1 CG1 single TMD CD1 HD11 single TMD CD1 HD12 single TMD CD2 CG1 single TMD CD2 HD21 single TMD CD2 HD22 single TMD CD2 HD23 single TMD CE CZ single TMD CE HE1 single TMD CE HE2 single TMD CZ CH single TMD CZ HZ1 single TMD CZ HZ2 single TMD CH HH1 single TMD CH HH2 single TMD CH HH3 single TMD OG2 HO2 single TMD CG1 HG1 single # data_comp_TMF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TMF N1 N . 0.000 TMF C2 C . 0.000 TMF NA2 N . 0.000 TMF N3 N . 0.000 TMF C4 C . 0.000 TMF O4 O . 0.000 TMF C4A C . 0.000 TMF N5 N . 0.000 TMF C6 C . 0.000 TMF C7 C . 0.000 TMF N8 N . 0.000 TMF C8A C . 0.000 TMF C9 C . 0.000 TMF N10 N . 0.000 TMF C11 C . 0.000 TMF C12 C . 0.000 TMF C13 C . 0.000 TMF C14 C . 0.000 TMF C15 C . 0.000 TMF C16 C . 0.000 TMF C C . 0.000 TMF O O . 0.000 TMF N N . 0.000 TMF CA C . 0.000 TMF CB C . 0.000 TMF CG C . 0.000 TMF CD C . 0.000 TMF OE1 O . 0.000 TMF OE2 O . 0.000 TMF CT C . 0.000 TMF O1 O . 0.000 TMF O2 O . 0.000 TMF CP1 C . 0.000 TMF HN1 H . 0.000 TMF HN21 H . 0.000 TMF HN22 H . 0.000 TMF H7 H . 0.000 TMF H6 H . 0.000 TMF H91 H . 0.000 TMF H92 H . 0.000 TMF H12 H . 0.000 TMF H13 H . 0.000 TMF H15 H . 0.000 TMF H16 H . 0.000 TMF HN H . 0.000 TMF HA H . 0.000 TMF HB1 H . 0.000 TMF HB2 H . 0.000 TMF HG1 H . 0.000 TMF HG2 H . 0.000 TMF HOE2 H . 0.000 TMF HO2 H . 0.000 TMF HCP1 H . 0.000 TMF HCP2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TMF N1 C2 single TMF N1 C8A single TMF N1 HN1 single TMF C2 NA2 single TMF C2 N3 double TMF NA2 HN21 single TMF NA2 HN22 single TMF N3 C4 single TMF C4 O4 double TMF C4 C4A single TMF C4A N5 single TMF C4A C8A double TMF N5 C6 single TMF N5 CP1 single TMF C6 C7 single TMF C6 C9 single TMF C6 H6 single TMF C7 N8 double TMF C7 H7 single TMF N8 C8A single TMF C9 N10 single TMF C9 H91 single TMF C9 H92 single TMF N10 C14 single TMF N10 CP1 single TMF C11 C12 double TMF C11 C16 single TMF C11 C single TMF C12 C13 single TMF C12 H12 single TMF C13 C14 double TMF C13 H13 single TMF C14 C15 single TMF C15 C16 double TMF C15 H15 single TMF C16 H16 single TMF C O double TMF C N single TMF N CA single TMF N HN single TMF CA CB single TMF CA CT single TMF CA HA single TMF CB CG single TMF CB HB1 single TMF CB HB2 single TMF CG CD single TMF CG HG1 single TMF CG HG2 single TMF CD OE1 double TMF CD OE2 single TMF OE2 HOE2 single TMF CT O1 double TMF CT O2 single TMF O2 HO2 single TMF CP1 HCP1 single TMF CP1 HCP2 single # data_comp_TMM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TMM C1 C . 0.000 TMM C2 C . 0.000 TMM C3 C . 0.000 TMM C4 C . 0.000 TMM C5 C . 0.000 TMM C6 C . 0.000 TMM C1A C . 0.000 TMM C3A C . 0.000 TMM C5A C . 0.000 TMM O1A O . 0.000 TMM O2A O . 0.000 TMM O3A O . 0.000 TMM O4A O . 0.000 TMM O5A O . 0.000 TMM O6A O . 0.000 TMM H2 H . 0.000 TMM H4 H . 0.000 TMM H6 H . 0.000 TMM HO2 H . 0.000 TMM HO4 H . 0.000 TMM 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 TMM C1 C2 double TMM C1 C6 single TMM C1 C1A single TMM C2 C3 single TMM C2 H2 single TMM C3 C4 double TMM C3 C3A single TMM C4 C5 single TMM C4 H4 single TMM C5 C6 double TMM C5 C5A single TMM C6 H6 single TMM C1A O1A double TMM C1A O2A single TMM C3A O3A double TMM C3A O4A single TMM C5A O5A double TMM C5A O6A single TMM O2A HO2 single TMM O4A HO4 single TMM O6A HO6 single # data_comp_TMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TMP P P . 0.000 TMP O1P O . 0.000 TMP O2P O . 0.000 TMP O3P O . 0.000 TMP O5* O . 0.000 TMP C5* C . 0.000 TMP C4* C . 0.000 TMP O4* O . 0.000 TMP C3* C . 0.000 TMP O3* O . 0.000 TMP C2* C . 0.000 TMP C1* C . 0.000 TMP N1 N . 0.000 TMP C2 C . 0.000 TMP O2 O . 0.000 TMP N3 N . 0.000 TMP C4 C . 0.000 TMP O4 O . 0.000 TMP C5 C . 0.000 TMP C5M C . 0.000 TMP C6 C . 0.000 TMP HOP2 H . 0.000 TMP HOP3 H . 0.000 TMP H5*1 H . 0.000 TMP H5*2 H . 0.000 TMP H4* H . 0.000 TMP H3* H . 0.000 TMP HO3* H . 0.000 TMP H2*1 H . 0.000 TMP H2*2 H . 0.000 TMP H1* H . 0.000 TMP HN3 H . 0.000 TMP H51 H . 0.000 TMP H52 H . 0.000 TMP H53 H . 0.000 TMP 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 TMP P O1P double TMP P O2P single TMP P O3P single TMP P O5* single TMP O2P HOP2 single TMP O3P HOP3 single TMP O5* C5* single TMP C5* C4* single TMP C5* H5*1 single TMP C5* H5*2 single TMP C4* C3* single TMP C4* O4* single TMP C4* H4* single TMP O4* C1* single TMP C3* C2* single TMP C3* O3* single TMP C3* H3* single TMP O3* HO3* single TMP C2* C1* single TMP C2* H2*1 single TMP C2* H2*2 single TMP C1* N1 single TMP C1* H1* single TMP N1 C2 single TMP N1 C6 single TMP C2 O2 double TMP C2 N3 single TMP N3 C4 single TMP N3 HN3 single TMP C4 O4 double TMP C4 C5 single TMP C5 C6 double TMP C5 C5M single TMP C5M H51 single TMP C5M H52 single TMP C5M H53 single TMP C6 H6 single # data_comp_TMQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TMQ N1 N . 1.000 TMQ C2 C . 0.000 TMQ N3 N . 0.000 TMQ C4 C . 0.000 TMQ C3A C . 0.000 TMQ C4A C . 0.000 TMQ C5 C . 0.000 TMQ C6 C . 0.000 TMQ C7 C . 0.000 TMQ C8 C . 0.000 TMQ C9 C . 0.000 TMQ N10 N . 0.000 TMQ C11 C . 0.000 TMQ C12 C . 0.000 TMQ C13 C . 0.000 TMQ C14 C . 0.000 TMQ C15 C . 0.000 TMQ C16 C . 0.000 TMQ C17 C . 0.000 TMQ O18 O . 0.000 TMQ O19 O . 0.000 TMQ O20 O . 0.000 TMQ C21 C . 0.000 TMQ C22 C . 0.000 TMQ C23 C . 0.000 TMQ N24 N . 0.000 TMQ N25 N . 0.000 TMQ H91 H . 0.000 TMQ H92 H . 0.000 TMQ HN1 H . 0.000 TMQ H171 H . 0.000 TMQ H172 H . 0.000 TMQ H173 H . 0.000 TMQ H211 H . 0.000 TMQ H212 H . 0.000 TMQ H213 H . 0.000 TMQ H221 H . 0.000 TMQ H222 H . 0.000 TMQ H223 H . 0.000 TMQ H231 H . 0.000 TMQ H232 H . 0.000 TMQ H233 H . 0.000 TMQ HN21 H . 0.000 TMQ HN22 H . 0.000 TMQ HN51 H . 0.000 TMQ HN52 H . 0.000 TMQ HN H . 0.000 TMQ H7 H . 0.000 TMQ H8 H . 0.000 TMQ H12 H . 0.000 TMQ H16 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TMQ N1 C2 double TMQ N1 C3A single TMQ N1 HN single TMQ C2 N3 single TMQ C2 N24 single TMQ N3 C4 double TMQ C4 C4A single TMQ C4 N25 single TMQ C3A C4A double TMQ C3A C8 single TMQ C4A C5 single TMQ C5 C6 double TMQ C5 C17 single TMQ C6 C7 single TMQ C6 C9 single TMQ C7 C8 double TMQ C7 H7 single TMQ C8 H8 single TMQ C9 N10 single TMQ C9 H91 single TMQ C9 H92 single TMQ N10 C11 single TMQ N10 HN1 single TMQ C11 C12 double TMQ C11 C16 single TMQ C12 C13 single TMQ C12 H12 single TMQ C13 C14 double TMQ C13 O18 single TMQ C14 C15 single TMQ C14 O19 single TMQ C15 C16 double TMQ C15 O20 single TMQ C16 H16 single TMQ C17 H171 single TMQ C17 H172 single TMQ C17 H173 single TMQ O18 C21 single TMQ O19 C22 single TMQ O20 C23 single TMQ C21 H211 single TMQ C21 H212 single TMQ C21 H213 single TMQ C22 H221 single TMQ C22 H222 single TMQ C22 H223 single TMQ C23 H231 single TMQ C23 H232 single TMQ C23 H233 single TMQ N24 HN21 single TMQ N24 HN22 single TMQ N25 HN51 single TMQ N25 HN52 single # data_comp_TMR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TMR C1 C . 0.000 TMR C2 C . 0.000 TMR C3 C . 0.000 TMR C4 C . 0.000 TMR C5 C . 0.000 TMR C6 C . 0.000 TMR C7 C . 0.000 TMR O1 O . 0.000 TMR O3 O . 0.000 TMR O5 O . 0.000 TMR S4 S . 0.000 TMR H1 H . 0.000 TMR H21 H . 0.000 TMR H22 H . 0.000 TMR H3 H . 0.000 TMR H4 H . 0.000 TMR H5 H . 0.000 TMR H61 H . 0.000 TMR H62 H . 0.000 TMR H63 H . 0.000 TMR H71 H . 0.000 TMR H72 H . 0.000 TMR H73 H . 0.000 TMR HO1 H . 0.000 TMR 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 TMR C1 C2 single TMR C1 O1 single TMR C1 O5 single TMR C1 H1 single TMR C2 C3 single TMR C2 H21 single TMR C2 H22 single TMR C3 C4 single TMR C3 O3 single TMR C3 H3 single TMR C4 C5 single TMR C4 S4 single TMR C4 H4 single TMR C5 C6 single TMR C5 O5 single TMR C5 H5 single TMR C6 H61 single TMR C6 H62 single TMR C6 H63 single TMR C7 S4 single TMR C7 H71 single TMR C7 H72 single TMR C7 H73 single TMR O1 HO1 single TMR O3 HO3 single # data_comp_TMT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TMT S1 S . 0.000 TMT C2 C . 0.000 TMT N3 N . 1.000 TMT C4 C . 0.000 TMT C5 C . 0.000 TMT C6 C . 0.000 TMT C7 C . 0.000 TMT C8 C . 0.000 TMT H5 H . 0.000 TMT H61 H . 0.000 TMT H62 H . 0.000 TMT H63 H . 0.000 TMT H71 H . 0.000 TMT H72 H . 0.000 TMT H73 H . 0.000 TMT H81 H . 0.000 TMT H82 H . 0.000 TMT 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 TMT S1 C2 single TMT S1 C5 single TMT C2 N3 double TMT C2 C6 single TMT N3 C4 single TMT N3 C7 single TMT C4 C5 double TMT C4 C8 single TMT C5 H5 single TMT C6 H61 single TMT C6 H62 single TMT C6 H63 single TMT C7 H71 single TMT C7 H72 single TMT C7 H73 single TMT C8 H81 single TMT C8 H82 single TMT C8 H83 single # data_comp_TMZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TMZ S1 S . 0.000 TMZ C2 C . 0.000 TMZ N3 N . 1.000 TMZ C4 C . 0.000 TMZ C5 C . 0.000 TMZ C6 C . 0.000 TMZ C7 C . 0.000 TMZ C8 C . 0.000 TMZ H2 H . 0.000 TMZ H61 H . 0.000 TMZ H62 H . 0.000 TMZ H63 H . 0.000 TMZ H71 H . 0.000 TMZ H72 H . 0.000 TMZ H73 H . 0.000 TMZ H81 H . 0.000 TMZ H82 H . 0.000 TMZ 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 TMZ S1 C2 single TMZ S1 C5 single TMZ C2 N3 double TMZ C2 H2 single TMZ N3 C4 single TMZ N3 C6 single TMZ C4 C5 double TMZ C4 C7 single TMZ C5 C8 single TMZ C6 H61 single TMZ C6 H62 single TMZ C6 H63 single TMZ C7 H71 single TMZ C7 H72 single TMZ C7 H73 single TMZ C8 H81 single TMZ C8 H82 single TMZ C8 H83 single # data_comp_TNB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TNB CA C . 0.000 TNB C C . 0.000 TNB O O . 0.000 TNB OXT O . 0.000 TNB N N . 0.000 TNB CB C . 0.000 TNB SG S . 0.000 TNB C1 C . 0.000 TNB C2 C . 0.000 TNB C3 C . 0.000 TNB C4 C . 0.000 TNB C5 C . 0.000 TNB C6 C . 0.000 TNB N2 N . 0.000 TNB N4 N . 0.000 TNB N6 N . 0.000 TNB O21 O . 0.000 TNB O22 O . 0.000 TNB O41 O . 0.000 TNB O42 O . 0.000 TNB O61 O . 0.000 TNB O62 O . 0.000 TNB HA H . 0.000 TNB HXT H . 0.000 TNB HN1 H . 0.000 TNB HN2 H . 0.000 TNB HB1 H . 0.000 TNB HB2 H . 0.000 TNB H3 H . 0.000 TNB 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 TNB CA C single TNB CA N single TNB CA CB single TNB CA HA single TNB C O double TNB C OXT single TNB OXT HXT single TNB N HN1 single TNB N HN2 single TNB CB SG single TNB CB HB1 single TNB CB HB2 single TNB SG C1 single TNB C1 C2 double TNB C1 C6 single TNB C2 C3 single TNB C2 N2 single TNB C3 C4 double TNB C3 H3 single TNB C4 C5 single TNB C4 N4 single TNB C5 C6 double TNB C5 H5 single TNB C6 N6 single TNB N2 O21 double TNB N2 O22 double TNB N4 O41 double TNB N4 O42 double TNB N6 O61 double TNB N6 O62 double # data_comp_TNK # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TNK C1 C . 0.000 TNK C2 C . 0.000 TNK C3 C . 0.000 TNK C4 C . 0.000 TNK C5 C . 0.000 TNK C6 C . 0.000 TNK C7 C . 0.000 TNK N8 N . 0.000 TNK C9 C . 0.000 TNK O9 O . 0.000 TNK N10 N . 0.000 TNK C11 C . 0.000 TNK O11 O . 0.000 TNK C12 C . 0.000 TNK C13 C . 0.000 TNK C14 C . 0.000 TNK C15 C . 0.000 TNK C16 C . 0.000 TNK C17 C . 0.000 TNK O17 O . 0.000 TNK C18 C . 0.000 TNK C19 C . 0.000 TNK C20 C . 0.000 TNK C21 C . 0.000 TNK C22 C . 0.000 TNK C23 C . 0.000 TNK C24 C . 0.000 TNK H2 H . 0.000 TNK H3 H . 0.000 TNK H4 H . 0.000 TNK H5 H . 0.000 TNK H6 H . 0.000 TNK HN1 H . 0.000 TNK H131 H . 0.000 TNK H132 H . 0.000 TNK H14 H . 0.000 TNK H151 H . 0.000 TNK H152 H . 0.000 TNK H153 H . 0.000 TNK H161 H . 0.000 TNK H162 H . 0.000 TNK H163 H . 0.000 TNK H171 H . 0.000 TNK H172 H . 0.000 TNK H181 H . 0.000 TNK H182 H . 0.000 TNK H20 H . 0.000 TNK H21 H . 0.000 TNK H22 H . 0.000 TNK H23 H . 0.000 TNK H24 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TNK C1 C2 double TNK C1 C6 single TNK C1 C13 single TNK C2 C3 single TNK C2 H2 single TNK C3 C4 double TNK C3 H3 single TNK C4 C5 single TNK C4 H4 single TNK C5 C6 double TNK C5 H5 single TNK C6 H6 single TNK C7 N8 single TNK C7 C12 double TNK C7 C13 single TNK N8 C9 single TNK N8 C17 single TNK C9 N10 single TNK C9 O9 double TNK N10 C11 single TNK N10 HN1 single TNK C11 C12 single TNK C11 O11 double TNK C12 C14 single TNK C13 H131 single TNK C13 H132 single TNK C14 C15 single TNK C14 C16 single TNK C14 H14 single TNK C15 H151 single TNK C15 H152 single TNK C15 H153 single TNK C16 H161 single TNK C16 H162 single TNK C16 H163 single TNK C17 O17 single TNK C17 H171 single TNK C17 H172 single TNK O17 C18 single TNK C18 C19 single TNK C18 H181 single TNK C18 H182 single TNK C19 C20 double TNK C19 C24 single TNK C20 C21 single TNK C20 H20 single TNK C21 C22 double TNK C21 H21 single TNK C22 C23 single TNK C22 H22 single TNK C23 C24 double TNK C23 H23 single TNK C24 H24 single # data_comp_TNP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TNP N1 N . 0.000 TNP C2 C . 0.000 TNP C3 C . 0.000 TNP C4 C . 0.000 TNP C5 C . 0.000 TNP C6 C . 0.000 TNP C7 C . 0.000 TNP C8 C . 0.000 TNP C9 C . 0.000 TNP N10 N . 1.000 TNP C11 C . 0.000 TNP C12 C . 0.000 TNP C13 C . 0.000 TNP C14 C . 0.000 TNP C15 C . 0.000 TNP C16 C . 0.000 TNP C17 C . 0.000 TNP C18 C . 0.000 TNP C19 C . 0.000 TNP H2 H . 0.000 TNP H4 H . 0.000 TNP H7 H . 0.000 TNP H9 H . 0.000 TNP H151 H . 0.000 TNP H152 H . 0.000 TNP H153 H . 0.000 TNP H161 H . 0.000 TNP H162 H . 0.000 TNP H163 H . 0.000 TNP H171 H . 0.000 TNP H172 H . 0.000 TNP H173 H . 0.000 TNP H181 H . 0.000 TNP H182 H . 0.000 TNP H183 H . 0.000 TNP H191 H . 0.000 TNP H192 H . 0.000 TNP H193 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TNP N1 C2 double TNP N1 C12 single TNP C2 C3 single TNP C2 H2 single TNP C3 C4 double TNP C3 C15 single TNP C4 C13 single TNP C4 H4 single TNP C5 C6 double TNP C5 C13 single TNP C5 C16 single TNP C6 C14 single TNP C6 C17 single TNP C7 C8 double TNP C7 C14 single TNP C7 H7 single TNP C8 C9 single TNP C8 C18 single TNP C9 N10 double TNP C9 H9 single TNP N10 C11 single TNP N10 C19 single TNP C11 C12 single TNP C11 C14 double TNP C12 C13 double TNP C15 H151 single TNP C15 H152 single TNP C15 H153 single TNP C16 H161 single TNP C16 H162 single TNP C16 H163 single TNP C17 H171 single TNP C17 H172 single TNP C17 H173 single TNP C18 H181 single TNP C18 H182 single TNP C18 H183 single TNP C19 H191 single TNP C19 H192 single TNP C19 H193 single # data_comp_TNT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TNT C1 C . 0.000 TNT C2 C . 0.000 TNT C3 C . 0.000 TNT C4 C . 0.000 TNT C5 C . 0.000 TNT C6 C . 0.000 TNT C7 C . 0.000 TNT N1 N . 0.000 TNT N2 N . 0.000 TNT 'C1'' C . 0.000 TNT 'C2'' C . 0.000 TNT 'C3'' C . 0.000 TNT 'C4'' C . 0.000 TNT 'C5'' C . 0.000 TNT 'C6'' C . 0.000 TNT 'C7'' C . 0.000 TNT 'N1'' N . 0.000 TNT 'N2'' N . 0.000 TNT CA C . 0.000 TNT O1 O . 0.000 TNT CB C . 0.000 TNT 'CA'' C . 0.000 TNT 'O1'' O . 0.000 TNT H2 H . 0.000 TNT H3 H . 0.000 TNT H5 H . 0.000 TNT H6 H . 0.000 TNT HN1 H . 0.000 TNT HN2 H . 0.000 TNT HN3 H . 0.000 TNT 'H2'' H . 0.000 TNT 'H3'' H . 0.000 TNT 'H5'' H . 0.000 TNT 'H6'' H . 0.000 TNT 'HN'1' H . 0.000 TNT 'HN'2' H . 0.000 TNT 'HN'3' H . 0.000 TNT HA1 H . 0.000 TNT HA2 H . 0.000 TNT 'HA'1' H . 0.000 TNT 'HA'2' H . 0.000 TNT HB1 H . 0.000 TNT HB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TNT C1 O1 single TNT C1 C2 double TNT C1 C6 single TNT C2 C3 single TNT C2 H2 single TNT C3 C4 double TNT C3 H3 single TNT C4 C5 single TNT C4 C7 single TNT C5 C6 double TNT C5 H5 single TNT C6 H6 single TNT C7 N1 double TNT C7 N2 single TNT N1 HN1 single TNT N2 HN2 single TNT N2 HN3 single TNT 'C1'' 'O1'' single TNT 'C1'' 'C2'' double TNT 'C1'' 'C6'' single TNT 'C2'' 'C3'' single TNT 'C2'' 'H2'' single TNT 'C3'' 'C4'' double TNT 'C3'' 'H3'' single TNT 'C4'' 'C5'' single TNT 'C4'' 'C7'' single TNT 'C5'' 'C6'' double TNT 'C5'' 'H5'' single TNT 'C6'' 'H6'' single TNT 'C7'' 'N1'' double TNT 'C7'' 'N2'' single TNT 'N1'' 'HN'1' single TNT 'N2'' 'HN'2' single TNT 'N2'' 'HN'3' single TNT CA CB single TNT CA O1 single TNT CA HA1 single TNT CA HA2 single TNT CB 'CA'' single TNT CB HB1 single TNT CB HB2 single TNT 'CA'' 'O1'' single TNT 'CA'' 'HA'1' single TNT 'CA'' 'HA'2' single # data_comp_TOA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TOA C1 C . 0.000 TOA C2 C . 0.000 TOA C3 C . 0.000 TOA C4 C . 0.000 TOA C5 C . 0.000 TOA C6 C . 0.000 TOA O1 O . 0.000 TOA O2 O . 0.000 TOA N3 N . 1.000 TOA O4 O . 0.000 TOA O5 O . 0.000 TOA O6 O . 0.000 TOA H1 H . 0.000 TOA H2 H . 0.000 TOA H3 H . 0.000 TOA H4 H . 0.000 TOA H5 H . 0.000 TOA H61 H . 0.000 TOA H62 H . 0.000 TOA HO1 H . 0.000 TOA HO2 H . 0.000 TOA HO4 H . 0.000 TOA HO6 H . 0.000 TOA HN31 H . 0.000 TOA HN32 H . 0.000 TOA HN33 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TOA C1 C2 single TOA C1 O1 single TOA C1 O5 single TOA C1 H1 single TOA C2 C3 single TOA C2 O2 single TOA C2 H2 single TOA C3 C4 single TOA C3 N3 single TOA C3 H3 single TOA C4 C5 single TOA C4 O4 single TOA C4 H4 single TOA C5 C6 single TOA C5 O5 single TOA C5 H5 single TOA C6 O6 single TOA C6 H61 single TOA C6 H62 single TOA O1 HO1 single TOA O2 HO2 single TOA N3 HN31 single TOA N3 HN32 single TOA N3 HN33 single TOA O4 HO4 single TOA O6 HO6 single # data_comp_TOB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TOB C1 C . 0.000 TOB C2 C . 0.000 TOB C3 C . 0.000 TOB C4 C . 0.000 TOB C5 C . 0.000 TOB C6 C . 0.000 TOB N1 N . 1.000 TOB N3 N . 1.000 TOB O5 O . 0.000 TOB O6 O . 0.000 TOB H1 H . 0.000 TOB H21 H . 0.000 TOB H22 H . 0.000 TOB H3 H . 0.000 TOB H41 H . 0.000 TOB H42 H . 0.000 TOB H5 H . 0.000 TOB H6 H . 0.000 TOB HN11 H . 0.000 TOB HN12 H . 0.000 TOB HN13 H . 0.000 TOB HN31 H . 0.000 TOB HN32 H . 0.000 TOB HN33 H . 0.000 TOB HO5 H . 0.000 TOB 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 TOB C1 C6 single TOB C1 C2 single TOB C1 N1 single TOB C1 H1 single TOB C2 C3 single TOB C2 H21 single TOB C2 H22 single TOB C3 C4 single TOB C3 N3 single TOB C3 H3 single TOB C4 C5 single TOB C4 H41 single TOB C4 H42 single TOB C5 C6 single TOB C5 O5 single TOB C5 H5 single TOB C6 O6 single TOB C6 H6 single TOB N1 HN11 single TOB N1 HN12 single TOB N1 HN13 single TOB N3 HN31 single TOB N3 HN32 single TOB N3 HN33 single TOB O5 HO5 single TOB O6 HO6 single # data_comp_TOC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TOC C1 C . 0.000 TOC C2 C . 0.000 TOC C3 C . 0.000 TOC C4 C . 0.000 TOC C5 C . 0.000 TOC C6 C . 0.000 TOC N2 N . 1.000 TOC N6 N . 1.000 TOC O1 O . 0.000 TOC O4 O . 0.000 TOC O5 O . 0.000 TOC H1 H . 0.000 TOC H2 H . 0.000 TOC H31 H . 0.000 TOC H32 H . 0.000 TOC H4 H . 0.000 TOC H5 H . 0.000 TOC H61 H . 0.000 TOC H62 H . 0.000 TOC HN21 H . 0.000 TOC HN22 H . 0.000 TOC HN23 H . 0.000 TOC HN61 H . 0.000 TOC HN62 H . 0.000 TOC HN63 H . 0.000 TOC HO1 H . 0.000 TOC 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 TOC C1 C2 single TOC C1 O1 single TOC C1 O5 single TOC C1 H1 single TOC C2 C3 single TOC C2 N2 single TOC C2 H2 single TOC C3 C4 single TOC C3 H31 single TOC C3 H32 single TOC C4 C5 single TOC C4 O4 single TOC C4 H4 single TOC C5 C6 single TOC C5 O5 single TOC C5 H5 single TOC C6 N6 single TOC C6 H61 single TOC C6 H62 single TOC N2 HN21 single TOC N2 HN22 single TOC N2 HN23 single TOC N6 HN61 single TOC N6 HN62 single TOC N6 HN63 single TOC O1 HO1 single TOC O4 HO4 single # data_comp_TOL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TOL C1 C . 0.000 TOL F1 F . 0.000 TOL F2 F . 0.000 TOL F3 F . 0.000 TOL C2 C . 0.000 TOL C3 C . 0.000 TOL O1 O . 0.000 TOL C4 C . 0.000 TOL C5 C . 0.000 TOL C6 C . 0.000 TOL C7 C . 0.000 TOL C8 C . 0.000 TOL C9 C . 0.000 TOL C10 C . 0.000 TOL C11 C . 0.000 TOL C12 C . 0.000 TOL C13 C . 0.000 TOL S1 S . 0.000 TOL N1 N . 0.000 TOL C14 C . 0.000 TOL C15 C . 0.000 TOL C16 C . 0.000 TOL O2 O . 0.000 TOL O3 O . 0.000 TOL H41 H . 0.000 TOL H42 H . 0.000 TOL H43 H . 0.000 TOL H5 H . 0.000 TOL H6 H . 0.000 TOL H9 H . 0.000 TOL H10 H . 0.000 TOL H11 H . 0.000 TOL H141 H . 0.000 TOL H142 H . 0.000 TOL H143 H . 0.000 TOL H151 H . 0.000 TOL H152 H . 0.000 TOL 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 TOL C1 C2 single TOL C1 F1 single TOL C1 F2 single TOL C1 F3 single TOL C2 C3 double TOL C2 C12 single TOL C3 C5 single TOL C3 O1 single TOL O1 C4 single TOL C4 H41 single TOL C4 H42 single TOL C4 H43 single TOL C5 C6 double TOL C5 H5 single TOL C6 C7 single TOL C6 H6 single TOL C7 C8 double TOL C7 C12 single TOL C8 C9 single TOL C8 C13 single TOL C9 C10 double TOL C9 H9 single TOL C10 C11 single TOL C10 H10 single TOL C11 C12 double TOL C11 H11 single TOL C13 N1 single TOL C13 S1 double TOL N1 C14 single TOL N1 C15 single TOL C14 H141 single TOL C14 H142 single TOL C14 H143 single TOL C15 C16 single TOL C15 H151 single TOL C15 H152 single TOL C16 O2 double TOL C16 O3 single TOL O3 HO3 single # data_comp_TOP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TOP C1 C . 0.000 TOP N2 N . 0.000 TOP C3 C . 0.000 TOP N4 N . 0.000 TOP N5 N . 0.000 TOP C6 C . 0.000 TOP N7 N . 0.000 TOP C8 C . 0.000 TOP C9 C . 0.000 TOP C10 C . 0.000 TOP C11 C . 0.000 TOP C12 C . 0.000 TOP O13 O . 0.000 TOP C14 C . 0.000 TOP C15 C . 0.000 TOP O16 O . 0.000 TOP C17 C . 0.000 TOP C18 C . 0.000 TOP O19 O . 0.000 TOP C20 C . 0.000 TOP C21 C . 0.000 TOP H1 H . 0.000 TOP HN41 H . 0.000 TOP HN42 H . 0.000 TOP HN71 H . 0.000 TOP HN72 H . 0.000 TOP H91 H . 0.000 TOP H92 H . 0.000 TOP H11 H . 0.000 TOP H141 H . 0.000 TOP H142 H . 0.000 TOP H143 H . 0.000 TOP H171 H . 0.000 TOP H172 H . 0.000 TOP H173 H . 0.000 TOP H201 H . 0.000 TOP H202 H . 0.000 TOP H203 H . 0.000 TOP 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 TOP C1 N2 double TOP C1 C8 single TOP C1 H1 single TOP N2 C3 single TOP C3 N4 single TOP C3 N5 double TOP N4 HN41 single TOP N4 HN42 single TOP N5 C6 single TOP C6 N7 single TOP C6 C8 double TOP N7 HN71 single TOP N7 HN72 single TOP C8 C9 single TOP C9 C10 single TOP C9 H91 single TOP C9 H92 single TOP C10 C11 double TOP C10 C21 single TOP C11 C12 single TOP C11 H11 single TOP C12 O13 single TOP C12 C15 double TOP O13 C14 single TOP C14 H141 single TOP C14 H142 single TOP C14 H143 single TOP C15 C18 single TOP C15 O16 single TOP O16 C17 single TOP C17 H171 single TOP C17 H172 single TOP C17 H173 single TOP C18 C21 double TOP C18 O19 single TOP O19 C20 single TOP C20 H201 single TOP C20 H202 single TOP C20 H203 single TOP C21 H21 single # data_comp_TOT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TOT C1 C . 0.000 TOT C2 C . 0.000 TOT C3 C . 0.000 TOT C4 C . 0.000 TOT N5 N . 0.000 TOT C6 C . 0.000 TOT C7 C . 0.000 TOT C8 C . 0.000 TOT S9 S . 0.000 TOT C10 C . 0.000 TOT C11 C . 0.000 TOT C12 C . 0.000 TOT C13 C . 0.000 TOT C14 C . 0.000 TOT C15 C . 0.000 TOT C16 C . 0.000 TOT C17 C . 0.000 TOT C18 C . 0.000 TOT C19 C . 0.000 TOT C20 C . 0.000 TOT N21 N . 1.000 TOT C22 C . 0.000 TOT C23 C . 0.000 TOT C24 C . 0.000 TOT N25 N . 1.000 TOT C26 C . 0.000 TOT C27 C . 0.000 TOT C28 C . 0.000 TOT C29 C . 0.000 TOT C31 C . 0.000 TOT C32 C . 0.000 TOT C33 C . 0.000 TOT C34 C . 0.000 TOT N35 N . 0.000 TOT C36 C . 0.000 TOT C37 C . 0.000 TOT C38 C . 0.000 TOT S39 S . 0.000 TOT C40 C . 0.000 TOT C41 C . 0.000 TOT C42 C . 0.000 TOT C43 C . 0.000 TOT C44 C . 0.000 TOT C45 C . 0.000 TOT C46 C . 0.000 TOT C47 C . 0.000 TOT C48 C . 0.000 TOT C49 C . 0.000 TOT C50 C . 0.000 TOT N51 N . 1.000 TOT C52 C . 0.000 TOT C53 C . 0.000 TOT C54 C . 0.000 TOT N55 N . 1.000 TOT C56 C . 0.000 TOT C58 C . 0.000 TOT C59 C . 0.000 TOT H1 H . 0.000 TOT H2 H . 0.000 TOT H3 H . 0.000 TOT H4 H . 0.000 TOT H61 H . 0.000 TOT H62 H . 0.000 TOT H63 H . 0.000 TOT H8 H . 0.000 TOT H13 H . 0.000 TOT H14 H . 0.000 TOT H15 H . 0.000 TOT H16 H . 0.000 TOT H19 H . 0.000 TOT H20 H . 0.000 TOT H221 H . 0.000 TOT H222 H . 0.000 TOT H231 H . 0.000 TOT H232 H . 0.000 TOT H241 H . 0.000 TOT H242 H . 0.000 TOT H261 H . 0.000 TOT H262 H . 0.000 TOT H271 H . 0.000 TOT H272 H . 0.000 TOT H281 H . 0.000 TOT H282 H . 0.000 TOT H283 H . 0.000 TOT H291 H . 0.000 TOT H292 H . 0.000 TOT H293 H . 0.000 TOT H31 H . 0.000 TOT H32 H . 0.000 TOT H33 H . 0.000 TOT H34 H . 0.000 TOT H361 H . 0.000 TOT H362 H . 0.000 TOT H363 H . 0.000 TOT H38 H . 0.000 TOT H43 H . 0.000 TOT H44 H . 0.000 TOT H45 H . 0.000 TOT H46 H . 0.000 TOT H49 H . 0.000 TOT H50 H . 0.000 TOT H521 H . 0.000 TOT H522 H . 0.000 TOT H531 H . 0.000 TOT H532 H . 0.000 TOT H541 H . 0.000 TOT H542 H . 0.000 TOT H561 H . 0.000 TOT H562 H . 0.000 TOT H581 H . 0.000 TOT H582 H . 0.000 TOT H583 H . 0.000 TOT H591 H . 0.000 TOT H592 H . 0.000 TOT H593 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TOT C1 C2 double TOT C1 C10 single TOT C1 H1 single TOT C2 C3 single TOT C2 H2 single TOT C3 C4 double TOT C3 H3 single TOT C4 C11 single TOT C4 H4 single TOT N5 C6 single TOT N5 C7 single TOT N5 C11 single TOT C6 H61 single TOT C6 H62 single TOT C6 H63 single TOT C7 C8 double TOT C7 S9 single TOT C8 C18 single TOT C8 H8 single TOT S9 C10 single TOT C10 C11 double TOT C12 C13 single TOT C12 C17 double TOT C12 N21 single TOT C13 C14 double TOT C13 H13 single TOT C14 C15 single TOT C14 H14 single TOT C15 C16 double TOT C15 H15 single TOT C16 C17 single TOT C16 H16 single TOT C17 C18 single TOT C18 C19 double TOT C19 C20 single TOT C19 H19 single TOT C20 N21 double TOT C20 H20 single TOT N21 C22 single TOT C22 C23 single TOT C22 H221 single TOT C22 H222 single TOT C23 C24 single TOT C23 H231 single TOT C23 H232 single TOT C24 N25 single TOT C24 H241 single TOT C24 H242 single TOT N25 C26 single TOT N25 C28 single TOT N25 C29 single TOT C26 C27 single TOT C26 H261 single TOT C26 H262 single TOT C27 C56 single TOT C27 H271 single TOT C27 H272 single TOT C28 H281 single TOT C28 H282 single TOT C28 H283 single TOT C29 H291 single TOT C29 H292 single TOT C29 H293 single TOT C31 C32 double TOT C31 C40 single TOT C31 H31 single TOT C32 C33 single TOT C32 H32 single TOT C33 C34 double TOT C33 H33 single TOT C34 C41 single TOT C34 H34 single TOT N35 C37 single TOT N35 C41 single TOT N35 C36 single TOT C36 H361 single TOT C36 H362 single TOT C36 H363 single TOT C37 C38 double TOT C37 S39 single TOT C38 C48 single TOT C38 H38 single TOT S39 C40 single TOT C40 C41 double TOT C42 C43 single TOT C42 C47 double TOT C42 N51 single TOT C43 C44 double TOT C43 H43 single TOT C44 C45 single TOT C44 H44 single TOT C45 C46 double TOT C45 H45 single TOT C46 C47 single TOT C46 H46 single TOT C47 C48 single TOT C48 C49 double TOT C49 C50 single TOT C49 H49 single TOT C50 N51 double TOT C50 H50 single TOT N51 C52 single TOT C52 C53 single TOT C52 H521 single TOT C52 H522 single TOT C53 C54 single TOT C53 H531 single TOT C53 H532 single TOT C54 N55 single TOT C54 H541 single TOT C54 H542 single TOT N55 C56 single TOT N55 C58 single TOT N55 C59 single TOT C56 H561 single TOT C56 H562 single TOT C58 H581 single TOT C58 H582 single TOT C58 H583 single TOT C59 H591 single TOT C59 H592 single TOT C59 H593 single # data_comp_TP7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TP7 N N . 0.000 TP7 P P . 0.000 TP7 O1P O . 0.000 TP7 O2P O . 0.000 TP7 O3P O . 0.000 TP7 O4P O . 0.000 TP7 CB C . 0.000 TP7 C C . 0.000 TP7 O O . 0.000 TP7 OXT O . 0.000 TP7 CA C . 0.000 TP7 CG C . 0.000 TP7 O1 O . 0.000 TP7 C1 C . 0.000 TP7 C2 C . 0.000 TP7 C3 C . 0.000 TP7 C4 C . 0.000 TP7 C5 C . 0.000 TP7 C6 C . 0.000 TP7 C7 C . 0.000 TP7 S7 S . 0.000 TP7 HN H . 0.000 TP7 HOP2 H . 0.000 TP7 HOP3 H . 0.000 TP7 HB H . 0.000 TP7 HXT H . 0.000 TP7 HA H . 0.000 TP7 HG1 H . 0.000 TP7 HG2 H . 0.000 TP7 HG3 H . 0.000 TP7 HO1 H . 0.000 TP7 H1 H . 0.000 TP7 H21 H . 0.000 TP7 H22 H . 0.000 TP7 H31 H . 0.000 TP7 H32 H . 0.000 TP7 H41 H . 0.000 TP7 H42 H . 0.000 TP7 H51 H . 0.000 TP7 H52 H . 0.000 TP7 H61 H . 0.000 TP7 H62 H . 0.000 TP7 H71 H . 0.000 TP7 H72 H . 0.000 TP7 HS7 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TP7 N CA single TP7 N C1 single TP7 N HN single TP7 P O4P single TP7 P O2P single TP7 P O3P single TP7 P O1P double TP7 O2P HOP2 single TP7 O3P HOP3 single TP7 O4P CB single TP7 CB CA single TP7 CB CG single TP7 CB HB single TP7 C O double TP7 C OXT single TP7 C CA single TP7 OXT HXT single TP7 CA HA single TP7 CG HG1 single TP7 CG HG2 single TP7 CG HG3 single TP7 O1 C1 single TP7 O1 HO1 single TP7 C1 C2 single TP7 C1 H1 single TP7 C2 C3 single TP7 C2 H21 single TP7 C2 H22 single TP7 C3 C4 single TP7 C3 H31 single TP7 C3 H32 single TP7 C4 C5 single TP7 C4 H41 single TP7 C4 H42 single TP7 C5 C6 single TP7 C5 H51 single TP7 C5 H52 single TP7 C6 C7 single TP7 C6 H61 single TP7 C6 H62 single TP7 C7 S7 single TP7 C7 H71 single TP7 C7 H72 single TP7 S7 HS7 single # data_comp_TPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPA C1 C . 0.000 TPA C2 C . 0.000 TPA C3 C . 0.000 TPA 'C1'' C . 0.000 TPA 'C2'' C . 0.000 TPA 'C3'' C . 0.000 TPA 'C4'' C . 0.000 TPA 'C5'' C . 0.000 TPA 'C6'' C . 0.000 TPA N N . 1.000 TPA H1 H . 0.000 TPA H2 H . 0.000 TPA H31 H . 0.000 TPA H32 H . 0.000 TPA 'H2'' H . 0.000 TPA 'H3'' H . 0.000 TPA 'H4'' H . 0.000 TPA 'H5'' H . 0.000 TPA 'H6'' H . 0.000 TPA HN1 H . 0.000 TPA HN2 H . 0.000 TPA 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 TPA C1 C2 single TPA C1 C3 single TPA C1 N single TPA C1 H1 single TPA C2 C3 single TPA C2 'C1'' single TPA C2 H2 single TPA C3 H31 single TPA C3 H32 single TPA 'C1'' 'C2'' double TPA 'C1'' 'C6'' single TPA 'C2'' 'C3'' single TPA 'C2'' 'H2'' single TPA 'C3'' 'C4'' double TPA 'C3'' 'H3'' single TPA 'C4'' 'C5'' single TPA 'C4'' 'H4'' single TPA 'C5'' 'C6'' double TPA 'C5'' 'H5'' single TPA 'C6'' 'H6'' single TPA N HN1 single TPA N HN2 single TPA N HN3 single # data_comp_TPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPH N N . 0.000 TPH CA C . 0.000 TPH C C . 0.000 TPH O1 O . 0.000 TPH O2 O . 0.000 TPH CB C . 0.000 TPH CG C . 0.000 TPH CD1 C . 0.000 TPH CD2 C . 0.000 TPH CE1 C . 0.000 TPH CE2 C . 0.000 TPH CZ C . 0.000 TPH NH1 H . 0.000 TPH NH2 H . 0.000 TPH HA H . 0.000 TPH HO1 H . 0.000 TPH HO2 H . 0.000 TPH HB1 H . 0.000 TPH HB2 H . 0.000 TPH HD1 H . 0.000 TPH HD2 H . 0.000 TPH HE1 H . 0.000 TPH HE2 H . 0.000 TPH 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 TPH N CA single TPH N NH1 single TPH N NH2 single TPH CA C single TPH CA CB single TPH CA HA single TPH C O1 single TPH C O2 single TPH O1 HO1 single TPH O2 HO2 single TPH CB CG single TPH CB HB1 single TPH CB HB2 single TPH CG CD1 double TPH CG CD2 single TPH CD1 CE1 single TPH CD1 HD1 single TPH CD2 CE2 double TPH CD2 HD2 single TPH CE1 CZ double TPH CE1 HE1 single TPH CE2 CZ single TPH CE2 HE2 single TPH CZ HZ single # data_comp_TPI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPI P P . 0.000 TPI O1 O . 0.000 TPI O2 O . 0.000 TPI O3 O . 0.000 TPI C1 C . 0.000 TPI F1 F . 0.000 TPI F2 F . 0.000 TPI C2 C . 0.000 TPI C3 C . 0.000 TPI C4 C . 0.000 TPI C5 C . 0.000 TPI C6 C . 0.000 TPI C7 C . 0.000 TPI C8 C . 0.000 TPI C9 C . 0.000 TPI C10 C . 0.000 TPI C11 C . 0.000 TPI C12 C . 0.000 TPI O4 O . 0.000 TPI N1 N . 0.000 TPI C13 C . 0.000 TPI C14 C . 0.000 TPI N2 N . 0.000 TPI O5 O . 0.000 TPI C15 C . 0.000 TPI C16 C . 0.000 TPI C17 C . 0.000 TPI O6 O . 0.000 TPI O7 O . 0.000 TPI HO21 H . 0.000 TPI HO11 H . 0.000 TPI H41 H . 0.000 TPI H21 H . 0.000 TPI H51 H . 0.000 TPI H91 H . 0.000 TPI H81 H . 0.000 TPI H61 H . 0.000 TPI HN11 H . 0.000 TPI HN21 H . 0.000 TPI HN22 H . 0.000 TPI H131 H . 0.000 TPI H151 H . 0.000 TPI H152 H . 0.000 TPI H161 H . 0.000 TPI H162 H . 0.000 TPI HO71 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TPI P O1 single TPI P O2 single TPI P O3 double TPI P C1 single TPI O1 HO11 single TPI O2 HO21 single TPI C1 F1 single TPI C1 F2 single TPI C1 C3 single TPI C2 C3 double TPI C2 C10 single TPI C2 H21 single TPI C3 C4 single TPI C4 C5 double TPI C4 H41 single TPI C5 C11 single TPI C5 H51 single TPI C6 C7 double TPI C6 C11 single TPI C6 H61 single TPI C7 C8 single TPI C7 C12 single TPI C8 C9 double TPI C8 H81 single TPI C9 C10 single TPI C9 H91 single TPI C10 C11 double TPI C12 O4 double TPI C12 N1 single TPI N1 C13 single TPI N1 HN11 single TPI C13 C14 single TPI C13 C15 single TPI C13 H131 single TPI C14 N2 single TPI C14 O5 double TPI N2 HN21 single TPI N2 HN22 single TPI C15 C16 single TPI C15 H151 single TPI C15 H152 single TPI C16 C17 single TPI C16 H161 single TPI C16 H162 single TPI C17 O6 double TPI C17 O7 single TPI O7 HO71 single # data_comp_TPN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPN 'C8'' C . 0.000 TPN 'C7'' C . 0.000 TPN 'O7'' O . 0.000 TPN 'C5'' C . 0.000 TPN 'C'' C . 0.000 TPN 'O1'' O . 0.000 TPN OXT O . 0.000 TPN 'N4'' N . 0.000 TPN 'C3'' C . 0.000 TPN 'C2'' C . 0.000 TPN 'N1'' N . 1.000 TPN N1 N . 0.000 TPN C6 C . 0.000 TPN C2 C . 0.000 TPN O2 O . 0.000 TPN N3 N . 0.000 TPN C4 C . 0.000 TPN O4 O . 0.000 TPN C5 C . 0.000 TPN C5M C . 0.000 TPN 'H1'1' H . 0.000 TPN 'H1'2' H . 0.000 TPN 'H1'3' H . 0.000 TPN 'H2'1' H . 0.000 TPN 'H2'2' H . 0.000 TPN HXT H . 0.000 TPN 'H3'1' H . 0.000 TPN 'H3'2' H . 0.000 TPN 'H5'1' H . 0.000 TPN 'H5'2' H . 0.000 TPN 'H8'1' H . 0.000 TPN 'H8'2' H . 0.000 TPN H6 H . 0.000 TPN HN3 H . 0.000 TPN HM51 H . 0.000 TPN HM52 H . 0.000 TPN HM53 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TPN 'C8'' 'C7'' single TPN 'C8'' N1 single TPN 'C8'' 'H8'1' single TPN 'C8'' 'H8'2' single TPN 'C7'' 'N4'' single TPN 'C7'' 'O7'' double TPN 'C5'' 'N4'' single TPN 'C5'' 'C'' single TPN 'C5'' 'H5'1' single TPN 'C5'' 'H5'2' single TPN 'C'' 'O1'' double TPN 'C'' OXT single TPN OXT HXT single TPN 'N4'' 'C3'' single TPN 'C3'' 'C2'' single TPN 'C3'' 'H3'1' single TPN 'C3'' 'H3'2' single TPN 'C2'' 'N1'' single TPN 'C2'' 'H2'1' single TPN 'C2'' 'H2'2' single TPN 'N1'' 'H1'1' single TPN 'N1'' 'H1'2' single TPN 'N1'' 'H1'3' single TPN N1 C2 single TPN N1 C6 single TPN C6 C5 double TPN C6 H6 single TPN C2 N3 single TPN C2 O2 double TPN N3 C4 single TPN N3 HN3 single TPN C4 C5 single TPN C4 O4 double TPN C5 C5M single TPN C5M HM51 single TPN C5M HM52 single TPN C5M HM53 single # data_comp_TPO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPO N N . 0.000 TPO CA C . 0.000 TPO CB C . 0.000 TPO CG2 C . 0.000 TPO OG1 O . 0.000 TPO P P . 0.000 TPO O1P O . 0.000 TPO O2P O . 0.000 TPO O3P O . 0.000 TPO C C . 0.000 TPO O O . 0.000 TPO OXT O . 0.000 TPO HN1 H . 0.000 TPO HN2 H . 0.000 TPO HA H . 0.000 TPO HB H . 0.000 TPO HG21 H . 0.000 TPO HG22 H . 0.000 TPO HG23 H . 0.000 TPO HOP2 H . 0.000 TPO HOP3 H . 0.000 TPO 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 TPO N CA single TPO N HN1 single TPO N HN2 single TPO CA CB single TPO CA C single TPO CA HA single TPO CB CG2 single TPO CB OG1 single TPO CB HB single TPO CG2 HG21 single TPO CG2 HG22 single TPO CG2 HG23 single TPO OG1 P single TPO P O1P double TPO P O2P single TPO P O3P single TPO O2P HOP2 single TPO O3P HOP3 single TPO C O double TPO C OXT single TPO OXT HXT single # data_comp_TPQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPQ N N . 0.000 TPQ CA C . 0.000 TPQ CB C . 0.000 TPQ C C . 0.000 TPQ O O . 0.000 TPQ OXT O . 0.000 TPQ C1 C . 0.000 TPQ C2 C . 0.000 TPQ O2 O . 0.000 TPQ C3 C . 0.000 TPQ C4 C . 0.000 TPQ O4 O . 0.000 TPQ C5 C . 0.000 TPQ O5 O . 0.000 TPQ C6 C . 0.000 TPQ HN1 H . 0.000 TPQ HN2 H . 0.000 TPQ HA H . 0.000 TPQ HB1 H . 0.000 TPQ HB2 H . 0.000 TPQ HXT H . 0.000 TPQ HO2 H . 0.000 TPQ H3 H . 0.000 TPQ HO4 H . 0.000 TPQ HO5 H . 0.000 TPQ 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 TPQ N CA single TPQ N HN1 single TPQ N HN2 single TPQ CA CB single TPQ CA C single TPQ CA HA single TPQ CB C1 single TPQ CB HB1 single TPQ CB HB2 single TPQ C O double TPQ C OXT single TPQ OXT HXT single TPQ C1 C2 double TPQ C1 C6 single TPQ C2 C3 single TPQ C2 O2 single TPQ O2 HO2 single TPQ C3 C4 double TPQ C3 H3 single TPQ C4 C5 single TPQ C4 O4 single TPQ O4 HO4 single TPQ C5 C6 double TPQ C5 O5 single TPQ O5 HO5 single TPQ C6 H6 single # data_comp_TPS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPS CM2 C . 0.000 TPS N3 N . 1.000 TPS C2 C . 0.000 TPS S1 S . 0.000 TPS C5 C . 0.000 TPS C4 C . 0.000 TPS CM4 C . 0.000 TPS C6 C . 0.000 TPS C7 C . 0.000 TPS O7 O . 0.000 TPS N1A N . 0.000 TPS C2A C . 0.000 TPS N3A N . 0.000 TPS C4A C . 0.000 TPS N4A N . 0.000 TPS C5A C . 0.000 TPS C6A C . 0.000 TPS C7A C . 0.000 TPS P1 P . 0.000 TPS O1 O . 0.000 TPS O2 O . 0.000 TPS O3 O . -1.000 TPS HM21 H . 0.000 TPS HM22 H . 0.000 TPS HM23 H . 0.000 TPS H6A H . 0.000 TPS NH41 H . 0.000 TPS NH42 H . 0.000 TPS H7A1 H . 0.000 TPS H7A2 H . 0.000 TPS HM41 H . 0.000 TPS HM42 H . 0.000 TPS HM43 H . 0.000 TPS H2 H . 0.000 TPS H61 H . 0.000 TPS H62 H . 0.000 TPS H71 H . 0.000 TPS H72 H . 0.000 TPS 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 TPS CM2 C2A single TPS CM2 HM21 single TPS CM2 HM22 single TPS CM2 HM23 single TPS N3 C2 double TPS N3 C4 single TPS N3 C7A single TPS C2 S1 single TPS C2 H2 single TPS S1 C5 single TPS C5 C4 double TPS C5 C6 single TPS C4 CM4 single TPS CM4 HM41 single TPS CM4 HM42 single TPS CM4 HM43 single TPS C6 C7 single TPS C6 H61 single TPS C6 H62 single TPS C7 O7 single TPS C7 H71 single TPS C7 H72 single TPS O7 P1 single TPS N1A C2A double TPS N1A C6A single TPS C2A N3A single TPS N3A C4A double TPS C4A N4A single TPS C4A C5A single TPS N4A NH41 single TPS N4A NH42 single TPS C5A C6A double TPS C5A C7A single TPS C6A H6A single TPS C7A H7A1 single TPS C7A H7A2 single TPS P1 O1 double TPS P1 O2 single TPS P1 O3 single TPS O2 HO2 single # data_comp_TPT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPT PT1 PT . 0.000 TPT N1 N . 0.000 TPT N2 N . 0.000 TPT N3 N . 0.000 TPT C1 C . 0.000 TPT C2 C . 0.000 TPT C3 C . 0.000 TPT C4 C . 0.000 TPT C5 C . 0.000 TPT C6 C . 0.000 TPT C7 C . 0.000 TPT C8 C . 0.000 TPT C9 C . 0.000 TPT C10 C . 0.000 TPT C11 C . 0.000 TPT C12 C . 0.000 TPT C13 C . 0.000 TPT C14 C . 0.000 TPT C15 C . 0.000 TPT H1 H . 0.000 TPT H2 H . 0.000 TPT H3 H . 0.000 TPT H4 H . 0.000 TPT H7 H . 0.000 TPT H8 H . 0.000 TPT H9 H . 0.000 TPT H12 H . 0.000 TPT H13 H . 0.000 TPT H14 H . 0.000 TPT H15 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TPT PT1 N1 single TPT PT1 N3 single TPT N1 C1 single TPT N1 C5 double TPT N2 C6 double TPT N2 C10 single TPT N3 C11 single TPT N3 C15 double TPT C1 C2 double TPT C1 H1 single TPT C2 C3 single TPT C2 H2 single TPT C3 C4 double TPT C3 H3 single TPT C4 C5 single TPT C4 H4 single TPT C5 C6 single TPT C6 C7 single TPT C7 C8 double TPT C7 H7 single TPT C8 C9 single TPT C8 H8 single TPT C9 C10 double TPT C9 H9 single TPT C10 C11 single TPT C11 C12 double TPT C12 C13 single TPT C12 H12 single TPT C13 C14 double TPT C13 H13 single TPT C14 C15 single TPT C14 H14 single TPT C15 H15 single # data_comp_TPV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPV O1 O . 0.000 TPV C2 C . 0.000 TPV C3 C . 0.000 TPV C4 C . 0.000 TPV C5 C . 0.000 TPV C6 C . 0.000 TPV O7 O . 0.000 TPV O8 O . 0.000 TPV C9 C . 0.000 TPV C10 C . 0.000 TPV C11 C . 0.000 TPV C12 C . 0.000 TPV C13 C . 0.000 TPV C14 C . 0.000 TPV C15 C . 0.000 TPV C16 C . 0.000 TPV C17 C . 0.000 TPV C18 C . 0.000 TPV C19 C . 0.000 TPV C20 C . 0.000 TPV C21 C . 0.000 TPV C22 C . 0.000 TPV C23 C . 0.000 TPV C24 C . 0.000 TPV C25 C . 0.000 TPV C26 C . 0.000 TPV C27 C . 0.000 TPV N28 N . 0.000 TPV C29 C . 0.000 TPV S30 S . 0.000 TPV O31 O . 0.000 TPV O32 O . 0.000 TPV C33 C . 0.000 TPV N34 N . 0.000 TPV C35 C . 0.000 TPV C36 C . 0.000 TPV C37 C . 0.000 TPV C38 C . 0.000 TPV C39 C . 0.000 TPV F40 F . 0.000 TPV F41 F . 0.000 TPV F42 F . 0.000 TPV H171 H . 0.000 TPV H181 H . 0.000 TPV H191 H . 0.000 TPV H151 H . 0.000 TPV H161 H . 0.000 TPV H91 H . 0.000 TPV H101 H . 0.000 TPV H92 H . 0.000 TPV H102 H . 0.000 TPV H111 H . 0.000 TPV H112 H . 0.000 TPV H113 H . 0.000 TPV HO81 H . 0.000 TPV H201 H . 0.000 TPV H211 H . 0.000 TPV H212 H . 0.000 TPV H221 H . 0.000 TPV H222 H . 0.000 TPV H223 H . 0.000 TPV H241 H . 0.000 TPV H251 H . 0.000 TPV H261 H . 0.000 TPV H291 H . 0.000 TPV H281 H . 0.000 TPV H381 H . 0.000 TPV H371 H . 0.000 TPV H351 H . 0.000 TPV H131 H . 0.000 TPV H132 H . 0.000 TPV H121 H . 0.000 TPV H122 H . 0.000 TPV H51 H . 0.000 TPV H52 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TPV O1 C2 single TPV O1 C6 single TPV C2 C3 single TPV C2 O7 double TPV C3 C4 double TPV C3 C20 single TPV C4 C5 single TPV C4 O8 single TPV C5 C6 single TPV C5 H51 single TPV C5 H52 single TPV C6 C9 single TPV C6 C12 single TPV O8 HO81 single TPV C9 C10 single TPV C9 H91 single TPV C9 H92 single TPV C10 C11 single TPV C10 H101 single TPV C10 H102 single TPV C11 H111 single TPV C11 H112 single TPV C11 H113 single TPV C12 C13 single TPV C12 H121 single TPV C12 H122 single TPV C13 C14 single TPV C13 H131 single TPV C13 H132 single TPV C14 C15 double TPV C14 C19 single TPV C15 C16 single TPV C15 H151 single TPV C16 C17 double TPV C16 H161 single TPV C17 C18 single TPV C17 H171 single TPV C18 C19 double TPV C18 H181 single TPV C19 H191 single TPV C20 C21 single TPV C20 C23 single TPV C20 H201 single TPV C21 C22 single TPV C21 H211 single TPV C21 H212 single TPV C22 H221 single TPV C22 H222 single TPV C22 H223 single TPV C23 C24 double TPV C23 C29 single TPV C24 C25 single TPV C24 H241 single TPV C25 C26 double TPV C25 H251 single TPV C26 C27 single TPV C26 H261 single TPV C27 C29 double TPV C27 N28 single TPV N28 S30 single TPV N28 H281 single TPV C29 H291 single TPV S30 O31 double TPV S30 O32 double TPV S30 C33 single TPV C33 N34 double TPV C33 C38 single TPV N34 C35 single TPV C35 C36 double TPV C35 H351 single TPV C36 C37 single TPV C36 C39 single TPV C37 C38 double TPV C37 H371 single TPV C38 H381 single TPV C39 F40 single TPV C39 F41 single TPV C39 F42 single # data_comp_TPX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPX C C . 0.000 TPX CA C . 0.000 TPX CB C . 0.000 TPX CC C . 0.000 TPX CD C . 0.000 TPX CE C . 0.000 TPX O O . 0.000 TPX OA O . 0.000 TPX OB O . 0.000 TPX CK C . 0.000 TPX N N . 0.000 TPX OC O . 0.000 TPX OD O . 0.000 TPX S S . 0.000 TPX CF C . 0.000 TPX CG1 C . 0.000 TPX CG2 C . 0.000 TPX CH1 C . 0.000 TPX CH2 C . 0.000 TPX CI C . 0.000 TPX CJ C . 0.000 TPX HA H . 0.000 TPX HB H . 0.000 TPX HD1 H . 0.000 TPX HD2 H . 0.000 TPX HE1 H . 0.000 TPX HE2 H . 0.000 TPX HE3 H . 0.000 TPX HOA H . 0.000 TPX HK1 H . 0.000 TPX HK2 H . 0.000 TPX HG1 H . 0.000 TPX HG2 H . 0.000 TPX HH1 H . 0.000 TPX HH2 H . 0.000 TPX HJ1 H . 0.000 TPX HJ2 H . 0.000 TPX HJ3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TPX C CA single TPX C O double TPX C N single TPX CA CB single TPX CA CD single TPX CA HA single TPX CB CC single TPX CB CK single TPX CB HB single TPX CC OA single TPX CC OB double TPX CD CE single TPX CD HD1 single TPX CD HD2 single TPX CE HE1 single TPX CE HE2 single TPX CE HE3 single TPX OA HOA single TPX CK N single TPX CK HK1 single TPX CK HK2 single TPX N S single TPX OC S double TPX OD S double TPX S CF single TPX CF CG1 double TPX CF CG2 single TPX CG1 CH1 single TPX CG1 HG1 single TPX CG2 CH2 double TPX CG2 HG2 single TPX CH1 CI double TPX CH1 HH1 single TPX CH2 CI single TPX CH2 HH2 single TPX CI CJ single TPX CJ HJ1 single TPX CJ HJ2 single TPX CJ HJ3 single # data_comp_TRA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRA CA C . 0.000 TRA CB C . 0.000 TRA CG C . 0.000 TRA CAC C . 0.000 TRA CBC C . 0.000 TRA CGC C . 0.000 TRA OA1 O . 0.000 TRA OA2 O . -1.000 TRA OB1 O . 0.000 TRA OB2 O . -1.000 TRA OG1 O . 0.000 TRA OG2 O . -1.000 TRA HA H . 0.000 TRA HG1 H . 0.000 TRA HG2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TRA CA CB double TRA CA HA single TRA CA CAC single TRA CB CG single TRA CB CBC single TRA CG CGC single TRA CG HG1 single TRA CG HG2 single TRA CAC OA1 double TRA CAC OA2 single TRA CBC OB1 double TRA CBC OB2 single TRA CGC OG1 double TRA CGC OG2 single # data_comp_TRB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRB N1 N . 0.000 TRB C1A C . 0.000 TRB C2 C . 0.000 TRB S2 S . 0.000 TRB N3 N . 0.000 TRB C3A C . 0.000 TRB C4 C . 0.000 TRB C5 C . 0.000 TRB N6 N . 0.000 TRB C7 C . 0.000 TRB C7A C . 0.000 TRB C8 C . 0.000 TRB C9 C . 0.000 TRB CL9 CL . 0.000 TRB C10 C . 0.000 TRB C11 C . 0.000 TRB C12 C . 0.000 TRB C13 C . 0.000 TRB C14 C . 0.000 TRB C15 C . 0.000 TRB C16 C . 0.000 TRB HN1 H . 0.000 TRB H41 H . 0.000 TRB H42 H . 0.000 TRB H5 H . 0.000 TRB H71 H . 0.000 TRB H72 H . 0.000 TRB H8 H . 0.000 TRB H10 H . 0.000 TRB H111 H . 0.000 TRB H112 H . 0.000 TRB H113 H . 0.000 TRB H121 H . 0.000 TRB H122 H . 0.000 TRB H13 H . 0.000 TRB H151 H . 0.000 TRB H152 H . 0.000 TRB H153 H . 0.000 TRB H161 H . 0.000 TRB H162 H . 0.000 TRB 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 TRB N1 C2 single TRB N1 C1A single TRB N1 HN1 single TRB C1A C3A double TRB C1A C10 single TRB C2 N3 single TRB C2 S2 double TRB N3 C4 single TRB N3 C3A single TRB C3A C7A single TRB C4 C5 single TRB C4 H41 single TRB C4 H42 single TRB C5 N6 single TRB C5 C11 single TRB C5 H5 single TRB N6 C7 single TRB N6 C12 single TRB C7 C7A single TRB C7 H71 single TRB C7 H72 single TRB C7A C8 double TRB C8 C9 single TRB C8 H8 single TRB C9 C10 double TRB C9 CL9 single TRB C10 H10 single TRB C11 H111 single TRB C11 H112 single TRB C11 H113 single TRB C12 C13 single TRB C12 H121 single TRB C12 H122 single TRB C13 C14 double TRB C13 H13 single TRB C14 C15 single TRB C14 C16 single TRB C15 H151 single TRB C15 H152 single TRB C15 H153 single TRB C16 H161 single TRB C16 H162 single TRB C16 H163 single # data_comp_TRC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRC C1 C . 0.000 TRC O1 O . 0.000 TRC O2 O . 0.000 TRC C2 C . 0.000 TRC C3 C . 0.000 TRC C4 C . 0.000 TRC C5 C . 0.000 TRC O3 O . 0.000 TRC O4 O . 0.000 TRC C6 C . 0.000 TRC O5 O . 0.000 TRC O6 O . 0.000 TRC HO2 H . 0.000 TRC H21 H . 0.000 TRC H22 H . 0.000 TRC H3 H . 0.000 TRC H41 H . 0.000 TRC H42 H . 0.000 TRC HO4 H . 0.000 TRC 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 TRC C1 O1 double TRC C1 O2 single TRC C1 C2 single TRC O2 HO2 single TRC C2 C3 single TRC C2 H21 single TRC C2 H22 single TRC C3 C6 single TRC C3 C4 single TRC C3 H3 single TRC C4 C5 single TRC C4 H41 single TRC C4 H42 single TRC C5 O3 double TRC C5 O4 single TRC O4 HO4 single TRC C6 O5 double TRC C6 O6 single TRC O6 HO6 single # data_comp_TRD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRD C1 C . 0.000 TRD C2 C . 0.000 TRD C3 C . 0.000 TRD C4 C . 0.000 TRD C5 C . 0.000 TRD C6 C . 0.000 TRD C7 C . 0.000 TRD C8 C . 0.000 TRD C9 C . 0.000 TRD C10 C . 0.000 TRD C11 C . 0.000 TRD C12 C . 0.000 TRD C13 C . 0.000 TRD H11 H . 0.000 TRD H12 H . 0.000 TRD H13 H . 0.000 TRD H21 H . 0.000 TRD H22 H . 0.000 TRD H31 H . 0.000 TRD H32 H . 0.000 TRD H41 H . 0.000 TRD H42 H . 0.000 TRD H51 H . 0.000 TRD H52 H . 0.000 TRD H61 H . 0.000 TRD H62 H . 0.000 TRD H71 H . 0.000 TRD H72 H . 0.000 TRD H81 H . 0.000 TRD H82 H . 0.000 TRD H91 H . 0.000 TRD H92 H . 0.000 TRD H101 H . 0.000 TRD H102 H . 0.000 TRD H111 H . 0.000 TRD H112 H . 0.000 TRD H121 H . 0.000 TRD H122 H . 0.000 TRD H131 H . 0.000 TRD H132 H . 0.000 TRD H133 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TRD C1 C2 single TRD C1 H11 single TRD C1 H12 single TRD C1 H13 single TRD C2 C3 single TRD C2 H21 single TRD C2 H22 single TRD C3 C4 single TRD C3 H31 single TRD C3 H32 single TRD C4 C5 single TRD C4 H41 single TRD C4 H42 single TRD C5 C6 single TRD C5 H51 single TRD C5 H52 single TRD C6 C7 single TRD C6 H61 single TRD C6 H62 single TRD C7 C8 single TRD C7 H71 single TRD C7 H72 single TRD C8 C9 single TRD C8 H81 single TRD C8 H82 single TRD C9 C10 single TRD C9 H91 single TRD C9 H92 single TRD C10 C11 single TRD C10 H101 single TRD C10 H102 single TRD C11 C12 single TRD C11 H111 single TRD C11 H112 single TRD C12 C13 single TRD C12 H121 single TRD C12 H122 single TRD C13 H131 single TRD C13 H132 single TRD C13 H133 single # data_comp_TRF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRF N N . 0.000 TRF CA C . 0.000 TRF CB C . 0.000 TRF CG C . 0.000 TRF CD1 C . 0.000 TRF NE1 N . 0.000 TRF CE2 C . 0.000 TRF CZ2 C . 0.000 TRF CH2 C . 0.000 TRF CZ3 C . 0.000 TRF CE3 C . 0.000 TRF CD2 C . 0.000 TRF C C . 0.000 TRF C1 C . 0.000 TRF O1 O . 0.000 TRF O O . 0.000 TRF OXT O . 0.000 TRF HN1 H . 0.000 TRF HN2 H . 0.000 TRF HA H . 0.000 TRF HB1 H . 0.000 TRF HB2 H . 0.000 TRF HD1 H . 0.000 TRF HZ2 H . 0.000 TRF HH2 H . 0.000 TRF HZ3 H . 0.000 TRF HE3 H . 0.000 TRF HXT H . 0.000 TRF HC1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TRF N CA single TRF N HN1 single TRF N HN2 single TRF CA CB single TRF CA C single TRF CA HA single TRF CB CG single TRF CB HB1 single TRF CB HB2 single TRF CG CD1 double TRF CG CD2 single TRF CD1 NE1 single TRF CD1 HD1 single TRF NE1 CE2 single TRF NE1 C1 single TRF CE2 CZ2 double TRF CE2 CD2 single TRF CZ2 CH2 single TRF CZ2 HZ2 single TRF CH2 CZ3 double TRF CH2 HH2 single TRF CZ3 CE3 single TRF CZ3 HZ3 single TRF CE3 CD2 double TRF CE3 HE3 single TRF C O double TRF C OXT single TRF C1 O1 double TRF C1 HC1 single TRF OXT HXT single # data_comp_TRG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRG N N . 0.000 TRG CA C . 0.000 TRG C C . 0.000 TRG O O . 0.000 TRG CB C . 0.000 TRG CG C . 0.000 TRG CD C . 0.000 TRG CE C . 0.000 TRG NZ N . 0.000 TRG CH1 C . 0.000 TRG CH2 C . 0.000 TRG OXT O . 0.000 TRG H H . 0.000 TRG HN2 H . 0.000 TRG HA H . 0.000 TRG HB1 H . 0.000 TRG HB2 H . 0.000 TRG HG1 H . 0.000 TRG HG2 H . 0.000 TRG HD1 H . 0.000 TRG HD2 H . 0.000 TRG HE1 H . 0.000 TRG HE2 H . 0.000 TRG HH11 H . 0.000 TRG HH12 H . 0.000 TRG HH13 H . 0.000 TRG HH21 H . 0.000 TRG HH22 H . 0.000 TRG HH23 H . 0.000 TRG 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 TRG N CA single TRG N H single TRG N HN2 single TRG CA C single TRG CA CB single TRG CA HA single TRG C O double TRG C OXT single TRG CB CG single TRG CB HB1 single TRG CB HB2 single TRG CG CD single TRG CG HG1 single TRG CG HG2 single TRG CD CE single TRG CD HD1 single TRG CD HD2 single TRG CE NZ single TRG CE HE1 single TRG CE HE2 single TRG NZ CH1 single TRG NZ CH2 single TRG CH1 HH11 single TRG CH1 HH12 single TRG CH1 HH13 single TRG CH2 HH21 single TRG CH2 HH22 single TRG CH2 HH23 single TRG OXT HXT single # data_comp_TRI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRI N1 N . 0.000 TRI N2 N . 0.000 TRI C3 C . 0.000 TRI N4 N . 0.000 TRI C5 C . 0.000 TRI H3 H . 0.000 TRI HN4 H . 0.000 TRI 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 TRI N1 N2 single TRI N1 C5 double TRI N2 C3 double TRI C3 N4 single TRI C3 H3 single TRI N4 C5 single TRI N4 HN4 single TRI C5 H5 single # data_comp_TRN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRN N N . 0.000 TRN CA C . 0.000 TRN CB C . 0.000 TRN CG C . 0.000 TRN CD1 C . 0.000 TRN CD2 C . 0.000 TRN NE1 N . 0.000 TRN CE2 C . 0.000 TRN CE3 C . 0.000 TRN NZ2 N . 0.000 TRN CH2 C . 0.000 TRN CZ3 C . 0.000 TRN C C . 0.000 TRN O O . 0.000 TRN OXT O . 0.000 TRN HN1 H . 0.000 TRN HN2 H . 0.000 TRN HA H . 0.000 TRN HB1 H . 0.000 TRN HB2 H . 0.000 TRN HD1 H . 0.000 TRN HNE H . 0.000 TRN HE3 H . 0.000 TRN HH2 H . 0.000 TRN HZ3 H . 0.000 TRN 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 TRN N CA single TRN N HN1 single TRN N HN2 single TRN CA CB single TRN CA C single TRN CA HA single TRN CB CG single TRN CB HB1 single TRN CB HB2 single TRN CG CD1 double TRN CG CD2 single TRN CD1 NE1 single TRN CD1 HD1 single TRN CD2 CE2 single TRN CD2 CE3 double TRN NE1 CE2 single TRN NE1 HNE single TRN CE2 NZ2 double TRN CE3 CZ3 single TRN CE3 HE3 single TRN NZ2 CH2 single TRN CH2 CZ3 double TRN CH2 HH2 single TRN CZ3 HZ3 single TRN C O double TRN C OXT single TRN OXT HXT single # data_comp_TRO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRO N N . 0.000 TRO CA C . 0.000 TRO CB C . 0.000 TRO CG C . 0.000 TRO CD1 C . 0.000 TRO OD1 O . 0.000 TRO NE1 N . 0.000 TRO CE2 C . 0.000 TRO CZ2 C . 0.000 TRO CH2 C . 0.000 TRO CZ3 C . 0.000 TRO CE3 C . 0.000 TRO CD2 C . 0.000 TRO C C . 0.000 TRO O O . 0.000 TRO OXT O . 0.000 TRO H H . 0.000 TRO HN2 H . 0.000 TRO HA H . 0.000 TRO HB1 H . 0.000 TRO HB2 H . 0.000 TRO HOD H . 0.000 TRO HE1 H . 0.000 TRO HZ2 H . 0.000 TRO HH2 H . 0.000 TRO HZ3 H . 0.000 TRO HE3 H . 0.000 TRO 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 TRO N CA single TRO N H single TRO N HN2 single TRO CA CB single TRO CA C single TRO CA HA single TRO CB CG single TRO CB HB1 single TRO CB HB2 single TRO CG CD1 double TRO CG CD2 single TRO CD1 NE1 single TRO CD1 OD1 single TRO OD1 HOD single TRO NE1 CE2 single TRO NE1 HE1 single TRO CE2 CZ2 double TRO CE2 CD2 single TRO CZ2 CH2 single TRO CZ2 HZ2 single TRO CH2 CZ3 double TRO CH2 HH2 single TRO CZ3 CE3 single TRO CZ3 HZ3 single TRO CE3 CD2 double TRO CE3 HE3 single TRO C O double TRO C OXT single TRO OXT HXT single # data_comp_TRZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRZ C1 C . 0.000 TRZ C2 C . 0.000 TRZ C3 C . 0.000 TRZ C4 C . 0.000 TRZ C5 C . 0.000 TRZ C C . 0.000 TRZ C9 C . 0.000 TRZ C10 C . 0.000 TRZ C11 C . 0.000 TRZ C13 C . 0.000 TRZ C12 C . 0.000 TRZ C14 C . 0.000 TRZ C15 C . 0.000 TRZ C16 C . 0.000 TRZ C17 C . 0.000 TRZ C7 C . 0.000 TRZ C8 C . 0.000 TRZ C18 C . 0.000 TRZ C19 C . 0.000 TRZ O2 O . 0.000 TRZ O3 O . 0.000 TRZ C6 C . 0.000 TRZ O O . 0.000 TRZ H181 H . 0.000 TRZ H182 H . 0.000 TRZ H81 H . 0.000 TRZ H82 H . 0.000 TRZ H5 H . 0.000 TRZ H2 H . 0.000 TRZ H71 H . 0.000 TRZ H72 H . 0.000 TRZ H73 H . 0.000 TRZ H171 H . 0.000 TRZ H172 H . 0.000 TRZ H173 H . 0.000 TRZ H161 H . 0.000 TRZ H162 H . 0.000 TRZ H163 H . 0.000 TRZ H151 H . 0.000 TRZ H152 H . 0.000 TRZ H153 H . 0.000 TRZ H121 H . 0.000 TRZ H122 H . 0.000 TRZ H123 H . 0.000 TRZ H141 H . 0.000 TRZ H142 H . 0.000 TRZ H143 H . 0.000 TRZ H13 H . 0.000 TRZ H10 H . 0.000 TRZ H11 H . 0.000 TRZ 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 TRZ C1 C2 double TRZ C1 C single TRZ C1 C7 single TRZ C2 H2 single TRZ C2 C3 single TRZ C3 C4 double TRZ C3 C9 single TRZ C4 C5 single TRZ C4 C11 single TRZ C5 C double TRZ C5 H5 single TRZ C C6 single TRZ C9 C10 single TRZ C9 C16 single TRZ C9 C17 single TRZ C10 C11 single TRZ C10 C15 single TRZ C10 H10 single TRZ C11 C13 single TRZ C11 H11 single TRZ C13 C12 single TRZ C13 C14 single TRZ C13 H13 single TRZ C12 H121 single TRZ C12 H122 single TRZ C12 H123 single TRZ C14 H141 single TRZ C14 H142 single TRZ C14 H143 single TRZ C15 H151 single TRZ C15 H152 single TRZ C15 H153 single TRZ C16 H161 single TRZ C16 H162 single TRZ C16 H163 single TRZ C17 H171 single TRZ C17 H172 single TRZ C17 H173 single TRZ C7 H71 single TRZ C7 H72 single TRZ C7 H73 single TRZ C8 C18 single TRZ C8 C6 single TRZ C8 H81 single TRZ C8 H82 single TRZ C18 C19 single TRZ C18 H181 single TRZ C18 H182 single TRZ C19 O2 double TRZ C19 O3 single TRZ O3 HO3 single TRZ C6 O double # data_comp_TS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TS P P . 0.000 TS O1P O . 0.000 TS S2P S . 0.000 TS O3P O . 0.000 TS O5* O . 0.000 TS C5* C . 0.000 TS C4* C . 0.000 TS O4* O . 0.000 TS C3* C . 0.000 TS O3* O . 0.000 TS C2* C . 0.000 TS C1* C . 0.000 TS N1 N . 0.000 TS C2 C . 0.000 TS O2 O . 0.000 TS N3 N . 0.000 TS C4 C . 0.000 TS O4 O . 0.000 TS C5 C . 0.000 TS C5M C . 0.000 TS C6 C . 0.000 TS HOP1 H . 0.000 TS HOP3 H . 0.000 TS H5*1 H . 0.000 TS H5*2 H . 0.000 TS H4* H . 0.000 TS H3* H . 0.000 TS HO3* H . 0.000 TS H2*1 H . 0.000 TS H2*2 H . 0.000 TS H1* H . 0.000 TS HN3 H . 0.000 TS HM51 H . 0.000 TS HM52 H . 0.000 TS HM53 H . 0.000 TS 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 TS P O5* single TS P O1P single TS P S2P double TS P O3P single TS O1P HOP1 single TS O3P HOP3 single TS O5* C5* single TS C5* C4* single TS C5* H5*1 single TS C5* H5*2 single TS C4* C3* single TS C4* O4* single TS C4* H4* single TS O4* C1* single TS C3* C2* single TS C3* O3* single TS C3* H3* single TS O3* HO3* single TS C2* C1* single TS C2* H2*1 single TS C2* H2*2 single TS C1* N1 single TS C1* H1* single TS N1 C2 single TS N1 C6 single TS C2 O2 double TS C2 N3 single TS N3 C4 single TS N3 HN3 single TS C4 O4 double TS C4 C5 single TS C5 C6 double TS C5 C5M single TS C5M HM51 single TS C5M HM52 single TS C5M HM53 single TS C6 H6 single # data_comp_TS2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TS2 N1 N . 0.000 TS2 CA1 C . 0.000 TS2 C1 C . 0.000 TS2 OE1 O . 0.000 TS2 OE2 O . 0.000 TS2 CB1 C . 0.000 TS2 CG1 C . 0.000 TS2 CD1 C . 0.000 TS2 O1 O . 0.000 TS2 N2 N . 0.000 TS2 CA2 C . 0.000 TS2 C2 C . 0.000 TS2 O2 O . 0.000 TS2 CB2 C . 0.000 TS2 SG2 S . 0.000 TS2 N3 N . 0.000 TS2 CA3 C . 0.000 TS2 C3 C . 0.000 TS2 O3 O . 0.000 TS2 N4 N . 0.000 TS2 CA4 C . 0.000 TS2 C4 C . 0.000 TS2 O4 O . 0.000 TS2 C5 C . 0.000 TS2 O5 O . 0.000 TS2 CA5 C . 0.000 TS2 N5 N . 0.000 TS2 CB5 C . 0.000 TS2 SG5 S . 0.000 TS2 CA6 C . 0.000 TS2 C6 C . 0.000 TS2 OE6 O . 0.000 TS2 OE7 O . 0.000 TS2 N6 N . 0.000 TS2 CB6 C . 0.000 TS2 CG6 C . 0.000 TS2 CD6 C . 0.000 TS2 O6 O . 0.000 TS2 'N1'' N . 0.000 TS2 'C1'' C . 0.000 TS2 'C2'' C . 0.000 TS2 'N2'' N . 0.000 TS2 'C3'' C . 0.000 TS2 'C4'' C . 0.000 TS2 'C5'' C . 0.000 TS2 'C6'' C . 0.000 TS2 'C7'' C . 0.000 TS2 'N3'' N . 0.000 TS2 HN11 H . 0.000 TS2 HN12 H . 0.000 TS2 HO2 H . 0.000 TS2 HA1 H . 0.000 TS2 HB11 H . 0.000 TS2 HB12 H . 0.000 TS2 HG11 H . 0.000 TS2 HG12 H . 0.000 TS2 HN2 H . 0.000 TS2 HA2 H . 0.000 TS2 HB21 H . 0.000 TS2 HB22 H . 0.000 TS2 HN3 H . 0.000 TS2 HA31 H . 0.000 TS2 HA32 H . 0.000 TS2 HN4 H . 0.000 TS2 HA41 H . 0.000 TS2 HA42 H . 0.000 TS2 HA5 H . 0.000 TS2 HN5 H . 0.000 TS2 HB51 H . 0.000 TS2 HB52 H . 0.000 TS2 HA6 H . 0.000 TS2 HN61 H . 0.000 TS2 HN62 H . 0.000 TS2 HB61 H . 0.000 TS2 HB62 H . 0.000 TS2 HG61 H . 0.000 TS2 HG62 H . 0.000 TS2 HO7 H . 0.000 TS2 'HN1'' H . 0.000 TS2 'H1'1' H . 0.000 TS2 'H1'2' H . 0.000 TS2 'H2'1' H . 0.000 TS2 'H2'2' H . 0.000 TS2 'HN2'' H . 0.000 TS2 'H3'1' H . 0.000 TS2 'H3'2' H . 0.000 TS2 'H4'1' H . 0.000 TS2 'H4'2' H . 0.000 TS2 'H5'1' H . 0.000 TS2 'H5'2' H . 0.000 TS2 'H6'1' H . 0.000 TS2 'H6'2' H . 0.000 TS2 'H7'1' H . 0.000 TS2 'H7'2' H . 0.000 TS2 '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 TS2 N1 CA1 single TS2 N1 HN11 single TS2 N1 HN12 single TS2 CA1 C1 single TS2 CA1 CB1 single TS2 CA1 HA1 single TS2 C1 OE1 double TS2 C1 OE2 single TS2 OE2 HO2 single TS2 CB1 CG1 single TS2 CB1 HB11 single TS2 CB1 HB12 single TS2 CG1 CD1 single TS2 CG1 HG11 single TS2 CG1 HG12 single TS2 CD1 O1 double TS2 CD1 N2 single TS2 N2 CA2 single TS2 N2 HN2 single TS2 CA2 C2 single TS2 CA2 CB2 single TS2 CA2 HA2 single TS2 C2 O2 double TS2 C2 N3 single TS2 CB2 SG2 single TS2 CB2 HB21 single TS2 CB2 HB22 single TS2 SG2 SG5 single TS2 N3 CA3 single TS2 N3 HN3 single TS2 CA3 C3 single TS2 CA3 HA31 single TS2 CA3 HA32 single TS2 C3 O3 double TS2 C3 'N3'' single TS2 N4 CA4 single TS2 N4 HN4 single TS2 N4 C5 single TS2 CA4 C4 single TS2 CA4 HA41 single TS2 CA4 HA42 single TS2 C4 O4 double TS2 C4 'N1'' single TS2 C5 CA5 single TS2 C5 O5 double TS2 CA5 N5 single TS2 CA5 CB5 single TS2 CA5 HA5 single TS2 N5 CD6 single TS2 N5 HN5 single TS2 CB5 SG5 single TS2 CB5 HB51 single TS2 CB5 HB52 single TS2 CA6 C6 single TS2 CA6 N6 single TS2 CA6 CB6 single TS2 CA6 HA6 single TS2 C6 OE6 double TS2 C6 OE7 single TS2 OE7 HO7 single TS2 N6 HN61 single TS2 N6 HN62 single TS2 CB6 CG6 single TS2 CB6 HB61 single TS2 CB6 HB62 single TS2 CG6 CD6 single TS2 CG6 HG61 single TS2 CG6 HG62 single TS2 CD6 O6 double TS2 'N1'' 'C1'' single TS2 'N1'' 'HN1'' single TS2 'C1'' 'C2'' single TS2 'C1'' 'H1'1' single TS2 'C1'' 'H1'2' single TS2 'C2'' 'C3'' single TS2 'C2'' 'H2'1' single TS2 'C2'' 'H2'2' single TS2 'N2'' 'C4'' single TS2 'N2'' 'C3'' single TS2 'N2'' 'HN2'' single TS2 'C3'' 'H3'1' single TS2 'C3'' 'H3'2' single TS2 'C4'' 'C5'' single TS2 'C4'' 'H4'1' single TS2 'C4'' 'H4'2' single TS2 'C5'' 'C6'' single TS2 'C5'' 'H5'1' single TS2 'C5'' 'H5'2' single TS2 'C6'' 'C7'' single TS2 'C6'' 'H6'1' single TS2 'C6'' 'H6'2' single TS2 'C7'' 'N3'' single TS2 'C7'' 'H7'1' single TS2 'C7'' 'H7'2' single TS2 'N3'' 'HN3'' single # data_comp_TS3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TS3 N1 N . 0.000 TS3 CA1 C . 0.000 TS3 C1 C . 0.000 TS3 OE1 O . 0.000 TS3 OE2 O . 0.000 TS3 CB1 C . 0.000 TS3 CG1 C . 0.000 TS3 CD1 C . 0.000 TS3 O1 O . 0.000 TS3 N2 N . 0.000 TS3 CA2 C . 0.000 TS3 C2 C . 0.000 TS3 O2 O . 0.000 TS3 CB2 C . 0.000 TS3 SG2 S . 0.000 TS3 N3 N . 0.000 TS3 CA3 C . 0.000 TS3 C3 C . 0.000 TS3 O3 O . 0.000 TS3 N4 N . 0.000 TS3 CA4 C . 0.000 TS3 C4 C . 0.000 TS3 O4 O . 0.000 TS3 C5 C . 0.000 TS3 O5 O . 0.000 TS3 CA C . 0.000 TS3 N5 N . 0.000 TS3 CB C . 0.000 TS3 SG S . 0.000 TS3 CA6 C . 0.000 TS3 C6 C . 0.000 TS3 OE6 O . 0.000 TS3 OE7 O . 0.000 TS3 N6 N . 0.000 TS3 CB6 C . 0.000 TS3 CG6 C . 0.000 TS3 CD6 C . 0.000 TS3 O6 O . 0.000 TS3 'N1'' N . 0.000 TS3 'C1'' C . 0.000 TS3 'C2'' C . 0.000 TS3 'N2'' N . 0.000 TS3 'C3'' C . 0.000 TS3 'C4'' C . 0.000 TS3 'C5'' C . 0.000 TS3 'C6'' C . 0.000 TS3 'C7'' C . 0.000 TS3 'N3'' N . 0.000 TS3 HN11 H . 0.000 TS3 HN12 H . 0.000 TS3 HO2 H . 0.000 TS3 HA1 H . 0.000 TS3 HB11 H . 0.000 TS3 HB12 H . 0.000 TS3 HG11 H . 0.000 TS3 HG12 H . 0.000 TS3 HN2 H . 0.000 TS3 HA2 H . 0.000 TS3 HB21 H . 0.000 TS3 HB22 H . 0.000 TS3 HS2 H . 0.000 TS3 HN3 H . 0.000 TS3 HA31 H . 0.000 TS3 HA32 H . 0.000 TS3 HN4 H . 0.000 TS3 HA41 H . 0.000 TS3 HA42 H . 0.000 TS3 HA H . 0.000 TS3 HN5 H . 0.000 TS3 HB1 H . 0.000 TS3 HB2 H . 0.000 TS3 HSG H . 0.000 TS3 HA6 H . 0.000 TS3 HN61 H . 0.000 TS3 HN62 H . 0.000 TS3 HB61 H . 0.000 TS3 HB62 H . 0.000 TS3 HG61 H . 0.000 TS3 HG62 H . 0.000 TS3 HO7 H . 0.000 TS3 'HN1'' H . 0.000 TS3 'H1'1' H . 0.000 TS3 'H1'2' H . 0.000 TS3 'H2'1' H . 0.000 TS3 'H2'2' H . 0.000 TS3 'HN2'' H . 0.000 TS3 'H3'1' H . 0.000 TS3 'H3'2' H . 0.000 TS3 'H4'1' H . 0.000 TS3 'H4'2' H . 0.000 TS3 'H5'1' H . 0.000 TS3 'H5'2' H . 0.000 TS3 'H6'1' H . 0.000 TS3 'H6'2' H . 0.000 TS3 'H7'1' H . 0.000 TS3 'H7'2' H . 0.000 TS3 '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 TS3 N1 CA1 single TS3 N1 HN11 single TS3 N1 HN12 single TS3 CA1 C1 single TS3 CA1 CB1 single TS3 CA1 HA1 single TS3 C1 OE1 double TS3 C1 OE2 single TS3 OE2 HO2 single TS3 CB1 CG1 single TS3 CB1 HB11 single TS3 CB1 HB12 single TS3 CG1 CD1 single TS3 CG1 HG11 single TS3 CG1 HG12 single TS3 CD1 O1 double TS3 CD1 N2 single TS3 N2 CA2 single TS3 N2 HN2 single TS3 CA2 C2 single TS3 CA2 CB2 single TS3 CA2 HA2 single TS3 C2 O2 double TS3 C2 N3 single TS3 CB2 SG2 single TS3 CB2 HB21 single TS3 CB2 HB22 single TS3 SG2 HS2 single TS3 N3 CA3 single TS3 N3 HN3 single TS3 CA3 C3 single TS3 CA3 HA31 single TS3 CA3 HA32 single TS3 C3 O3 double TS3 C3 'N3'' single TS3 N4 CA4 single TS3 N4 HN4 single TS3 N4 C5 single TS3 CA4 C4 single TS3 CA4 HA41 single TS3 CA4 HA42 single TS3 C4 O4 double TS3 C4 'N1'' single TS3 C5 CA single TS3 C5 O5 double TS3 CA N5 single TS3 CA CB single TS3 CA HA single TS3 N5 CD6 single TS3 N5 HN5 single TS3 CB SG single TS3 CB HB1 single TS3 CB HB2 single TS3 SG HSG single TS3 CA6 C6 single TS3 CA6 N6 single TS3 CA6 CB6 single TS3 CA6 HA6 single TS3 C6 OE6 double TS3 C6 OE7 single TS3 OE7 HO7 single TS3 N6 HN61 single TS3 N6 HN62 single TS3 CB6 CG6 single TS3 CB6 HB61 single TS3 CB6 HB62 single TS3 CG6 CD6 single TS3 CG6 HG61 single TS3 CG6 HG62 single TS3 CD6 O6 double TS3 'N1'' 'C1'' single TS3 'N1'' 'HN1'' single TS3 'C1'' 'C2'' single TS3 'C1'' 'H1'1' single TS3 'C1'' 'H1'2' single TS3 'C2'' 'C3'' single TS3 'C2'' 'H2'1' single TS3 'C2'' 'H2'2' single TS3 'N2'' 'C4'' single TS3 'N2'' 'C3'' single TS3 'N2'' 'HN2'' single TS3 'C3'' 'H3'1' single TS3 'C3'' 'H3'2' single TS3 'C4'' 'C5'' single TS3 'C4'' 'H4'1' single TS3 'C4'' 'H4'2' single TS3 'C5'' 'C6'' single TS3 'C5'' 'H5'1' single TS3 'C5'' 'H5'2' single TS3 'C6'' 'C7'' single TS3 'C6'' 'H6'1' single TS3 'C6'' 'H6'2' single TS3 'C7'' 'N3'' single TS3 'C7'' 'H7'1' single TS3 'C7'' 'H7'2' single TS3 'N3'' 'HN3'' single # data_comp_TS4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TS4 N1 N . 0.000 TS4 CA1 C . 0.000 TS4 C1 C . 0.000 TS4 OE1 O . 0.000 TS4 OE2 O . 0.000 TS4 CB1 C . 0.000 TS4 CG1 C . 0.000 TS4 CD1 C . 0.000 TS4 O1 O . 0.000 TS4 N2 N . 0.000 TS4 CA2 C . 0.000 TS4 C2 C . 0.000 TS4 O2 O . 0.000 TS4 CB2 C . 0.000 TS4 SG2 S . 0.000 TS4 N3 N . 0.000 TS4 CA3 C . 0.000 TS4 C3 C . 0.000 TS4 O3 O . 0.000 TS4 N4 N . 0.000 TS4 CA4 C . 0.000 TS4 C4 C . 0.000 TS4 O4 O . 0.000 TS4 C5 C . 0.000 TS4 O5 O . 0.000 TS4 CA5 C . 0.000 TS4 N5 N . 0.000 TS4 CB5 C . 0.000 TS4 SG5 S . 0.000 TS4 CA6 C . 0.000 TS4 C6 C . 0.000 TS4 OE6 O . 0.000 TS4 OE7 O . 0.000 TS4 N6 N . 0.000 TS4 CB6 C . 0.000 TS4 CG6 C . 0.000 TS4 CD6 C . 0.000 TS4 O6 O . 0.000 TS4 'N1'' N . 0.000 TS4 'C1'' C . 0.000 TS4 'C2'' C . 0.000 TS4 'N2'' N . 0.000 TS4 'C3'' C . 0.000 TS4 'C4'' C . 0.000 TS4 'C5'' C . 0.000 TS4 'C6'' C . 0.000 TS4 'C7'' C . 0.000 TS4 'N3'' N . 0.000 TS4 N1T N . 0.000 TS4 C1T C . 0.000 TS4 C2T C . 0.000 TS4 C3T C . 0.000 TS4 N2T N . 0.000 TS4 C4T C . 0.000 TS4 C5T C . 0.000 TS4 C6T C . 0.000 TS4 C7T C . 0.000 TS4 N3T N . 0.000 TS4 HN11 H . 0.000 TS4 HN12 H . 0.000 TS4 HO2 H . 0.000 TS4 HA1 H . 0.000 TS4 HB11 H . 0.000 TS4 HB12 H . 0.000 TS4 HG11 H . 0.000 TS4 HG12 H . 0.000 TS4 HN2 H . 0.000 TS4 HA2 H . 0.000 TS4 HB21 H . 0.000 TS4 HB22 H . 0.000 TS4 HN3 H . 0.000 TS4 HA31 H . 0.000 TS4 HA32 H . 0.000 TS4 HN4 H . 0.000 TS4 HA41 H . 0.000 TS4 HA42 H . 0.000 TS4 HA5 H . 0.000 TS4 HN5 H . 0.000 TS4 HB51 H . 0.000 TS4 HB52 H . 0.000 TS4 HA6 H . 0.000 TS4 HN61 H . 0.000 TS4 HN62 H . 0.000 TS4 HB61 H . 0.000 TS4 HB62 H . 0.000 TS4 HG61 H . 0.000 TS4 HG62 H . 0.000 TS4 HO7 H . 0.000 TS4 'HN1'' H . 0.000 TS4 'H1'1' H . 0.000 TS4 'H1'2' H . 0.000 TS4 'H2'1' H . 0.000 TS4 'H2'2' H . 0.000 TS4 'HN2'' H . 0.000 TS4 'H3'1' H . 0.000 TS4 'H3'2' H . 0.000 TS4 'H4'1' H . 0.000 TS4 'H4'2' H . 0.000 TS4 'H5'1' H . 0.000 TS4 'H5'2' H . 0.000 TS4 'H6'1' H . 0.000 TS4 'H6'2' H . 0.000 TS4 'H7'1' H . 0.000 TS4 'H7'2' H . 0.000 TS4 HN31 H . 0.000 TS4 HN32 H . 0.000 TS4 HN1 H . 0.000 TS4 H1T1 H . 0.000 TS4 H1T2 H . 0.000 TS4 H2T1 H . 0.000 TS4 H2T2 H . 0.000 TS4 H3T1 H . 0.000 TS4 H3T2 H . 0.000 TS4 H2N H . 0.000 TS4 H4T1 H . 0.000 TS4 H4T2 H . 0.000 TS4 H5T1 H . 0.000 TS4 H5T2 H . 0.000 TS4 H6T1 H . 0.000 TS4 H6T2 H . 0.000 TS4 H7T1 H . 0.000 TS4 H7T2 H . 0.000 TS4 HNT1 H . 0.000 TS4 HNT2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TS4 N1 CA1 single TS4 N1 HN11 single TS4 N1 HN12 single TS4 CA1 C1 single TS4 CA1 CB1 single TS4 CA1 HA1 single TS4 C1 OE1 double TS4 C1 OE2 single TS4 OE2 HO2 single TS4 CB1 CG1 single TS4 CB1 HB11 single TS4 CB1 HB12 single TS4 CG1 CD1 single TS4 CG1 HG11 single TS4 CG1 HG12 single TS4 CD1 O1 double TS4 CD1 N2 single TS4 N2 CA2 single TS4 N2 HN2 single TS4 CA2 C2 single TS4 CA2 CB2 single TS4 CA2 HA2 single TS4 C2 O2 double TS4 C2 N3 single TS4 CB2 SG2 single TS4 CB2 HB21 single TS4 CB2 HB22 single TS4 SG2 SG5 single TS4 N3 CA3 single TS4 N3 HN3 single TS4 CA3 C3 single TS4 CA3 HA31 single TS4 CA3 HA32 single TS4 C3 O3 double TS4 C3 'N1'' single TS4 N4 CA4 single TS4 N4 HN4 single TS4 N4 C5 single TS4 CA4 C4 single TS4 CA4 HA41 single TS4 CA4 HA42 single TS4 C4 O4 double TS4 C4 N1T single TS4 C5 CA5 single TS4 C5 O5 double TS4 CA5 N5 single TS4 CA5 CB5 single TS4 CA5 HA5 single TS4 N5 CD6 single TS4 N5 HN5 single TS4 CB5 SG5 single TS4 CB5 HB51 single TS4 CB5 HB52 single TS4 CA6 C6 single TS4 CA6 N6 single TS4 CA6 CB6 single TS4 CA6 HA6 single TS4 C6 OE6 double TS4 C6 OE7 single TS4 OE7 HO7 single TS4 N6 HN61 single TS4 N6 HN62 single TS4 CB6 CG6 single TS4 CB6 HB61 single TS4 CB6 HB62 single TS4 CG6 CD6 single TS4 CG6 HG61 single TS4 CG6 HG62 single TS4 CD6 O6 double TS4 'N1'' 'C1'' single TS4 'N1'' 'HN1'' single TS4 'C1'' 'C2'' single TS4 'C1'' 'H1'1' single TS4 'C1'' 'H1'2' single TS4 'C2'' 'C3'' single TS4 'C2'' 'H2'1' single TS4 'C2'' 'H2'2' single TS4 'N2'' 'C4'' single TS4 'N2'' 'C3'' single TS4 'N2'' 'HN2'' single TS4 'C3'' 'H3'1' single TS4 'C3'' 'H3'2' single TS4 'C4'' 'C5'' single TS4 'C4'' 'H4'1' single TS4 'C4'' 'H4'2' single TS4 'C5'' 'C6'' single TS4 'C5'' 'H5'1' single TS4 'C5'' 'H5'2' single TS4 'C6'' 'C7'' single TS4 'C6'' 'H6'1' single TS4 'C6'' 'H6'2' single TS4 'C7'' 'N3'' single TS4 'C7'' 'H7'1' single TS4 'C7'' 'H7'2' single TS4 'N3'' HN31 single TS4 'N3'' HN32 single TS4 N1T C1T single TS4 N1T HN1 single TS4 C1T C2T single TS4 C1T H1T1 single TS4 C1T H1T2 single TS4 C2T C3T single TS4 C2T H2T1 single TS4 C2T H2T2 single TS4 C3T N2T single TS4 C3T H3T1 single TS4 C3T H3T2 single TS4 N2T C4T single TS4 N2T H2N single TS4 C4T C5T single TS4 C4T H4T1 single TS4 C4T H4T2 single TS4 C5T C6T single TS4 C5T H5T1 single TS4 C5T H5T2 single TS4 C6T C7T single TS4 C6T H6T1 single TS4 C6T H6T2 single TS4 C7T N3T single TS4 C7T H7T1 single TS4 C7T H7T2 single TS4 N3T HNT1 single TS4 N3T HNT2 single # data_comp_TSA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TSA C1 C . 0.000 TSA C2 C . 0.000 TSA C3 C . 0.000 TSA C4 C . 0.000 TSA O5 O . 0.000 TSA C5 C . 0.000 TSA C6 C . 0.000 TSA O7 O . 0.000 TSA C8 C . 0.000 TSA C9 C . 0.000 TSA C10 C . 0.000 TSA O1 O . 0.000 TSA O2 O . 0.000 TSA C11 C . 0.000 TSA O3 O . 0.000 TSA O4 O . 0.000 TSA H2 H . 0.000 TSA H3 H . 0.000 TSA H4 H . 0.000 TSA HO5 H . 0.000 TSA H5 H . 0.000 TSA H61 H . 0.000 TSA H62 H . 0.000 TSA H8 H . 0.000 TSA H91 H . 0.000 TSA H92 H . 0.000 TSA HO2 H . 0.000 TSA 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 TSA C1 C2 single TSA C1 C6 single TSA C1 C9 single TSA C1 C10 single TSA C2 C3 double TSA C2 H2 single TSA C3 C4 single TSA C3 H3 single TSA C4 C5 single TSA C4 O5 single TSA C4 H4 single TSA O5 HO5 single TSA C5 C6 single TSA C5 O7 single TSA C5 H5 single TSA C6 H61 single TSA C6 H62 single TSA O7 C8 single TSA C8 C9 single TSA C8 C11 single TSA C8 H8 single TSA C9 H91 single TSA C9 H92 single TSA C10 O1 double TSA C10 O2 single TSA O2 HO2 single TSA C11 O3 double TSA C11 O4 single TSA O4 HO4 single # data_comp_TSM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TSM S S . 0.000 TSM O1S O . 0.000 TSM O2S O . 0.000 TSM C C . 0.000 TSM C1 C . 0.000 TSM C2 C . 0.000 TSM C3 C . 0.000 TSM H11 H . 0.000 TSM H12 H . 0.000 TSM H13 H . 0.000 TSM H21 H . 0.000 TSM H22 H . 0.000 TSM H23 H . 0.000 TSM H31 H . 0.000 TSM H32 H . 0.000 TSM 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 TSM S C single TSM S O1S double TSM S O2S double TSM C C1 single TSM C C2 single TSM C C3 single TSM C1 H11 single TSM C1 H12 single TSM C1 H13 single TSM C2 H21 single TSM C2 H22 single TSM C2 H23 single TSM C3 H31 single TSM C3 H32 single TSM C3 H33 single # data_comp_TSN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TSN O1 O . 0.000 TSN O2 O . 0.000 TSN O3 O . 0.000 TSN N1 N . 0.000 TSN N2 N . 0.000 TSN C1 C . 0.000 TSN C2 C . 0.000 TSN C3 C . 0.000 TSN C4 C . 0.000 TSN C5 C . 0.000 TSN C6 C . 0.000 TSN C7 C . 0.000 TSN C8 C . 0.000 TSN C9 C . 0.000 TSN C10 C . 0.000 TSN C11 C . 0.000 TSN C12 C . 0.000 TSN C13 C . 0.000 TSN C14 C . 0.000 TSN C15 C . 0.000 TSN C17 C . 0.000 TSN C16 C . 0.000 TSN H171 H . 0.000 TSN H172 H . 0.000 TSN H173 H . 0.000 TSN H161 H . 0.000 TSN H162 H . 0.000 TSN H163 H . 0.000 TSN H141 H . 0.000 TSN H142 H . 0.000 TSN H143 H . 0.000 TSN H151 H . 0.000 TSN H152 H . 0.000 TSN H153 H . 0.000 TSN H111 H . 0.000 TSN H121 H . 0.000 TSN HN1 H . 0.000 TSN HO1 H . 0.000 TSN H31 H . 0.000 TSN H21 H . 0.000 TSN H51 H . 0.000 TSN H61 H . 0.000 TSN H9 H . 0.000 TSN 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 TSN O1 N1 single TSN O1 HO1 single TSN O2 C13 double TSN O3 C7 double TSN N1 C13 single TSN N1 HN1 single TSN N2 C4 single TSN N2 C17 single TSN N2 C16 single TSN C1 C2 double TSN C1 C6 single TSN C1 C7 single TSN C2 C3 single TSN C2 H21 single TSN C3 C4 double TSN C3 H31 single TSN C4 C5 single TSN C5 C6 double TSN C5 H51 single TSN C6 H61 single TSN C7 C8 single TSN C8 C9 single TSN C8 C14 single TSN C8 H8 single TSN C9 C10 double TSN C9 H9 single TSN C10 C11 single TSN C10 C15 single TSN C11 C12 double TSN C11 H111 single TSN C12 C13 single TSN C12 H121 single TSN C14 H141 single TSN C14 H142 single TSN C14 H143 single TSN C15 H151 single TSN C15 H152 single TSN C15 H153 single TSN C17 H171 single TSN C17 H172 single TSN C17 H173 single TSN C16 H161 single TSN C16 H162 single TSN C16 H163 single # data_comp_TSP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TSP P P . 0.000 TSP O1P O . 0.000 TSP O2P O . 0.000 TSP O3P O . 0.000 TSP O5* O . 0.000 TSP C5* C . 0.000 TSP C4* C . 0.000 TSP O4* O . 0.000 TSP C3* C . 0.000 TSP S3* S . 0.000 TSP C2* C . 0.000 TSP C1* C . 0.000 TSP N1 N . 0.000 TSP C2 C . 0.000 TSP O2 O . 0.000 TSP N3 N . 0.000 TSP C4 C . 0.000 TSP O4 O . 0.000 TSP C5 C . 0.000 TSP C5M C . 0.000 TSP C6 C . 0.000 TSP HOP2 H . 0.000 TSP HOP3 H . 0.000 TSP H5*1 H . 0.000 TSP H5*2 H . 0.000 TSP H4* H . 0.000 TSP H3* H . 0.000 TSP HS3* H . 0.000 TSP H2*1 H . 0.000 TSP H2*2 H . 0.000 TSP H1* H . 0.000 TSP HN3 H . 0.000 TSP H5M1 H . 0.000 TSP H5M2 H . 0.000 TSP H5M3 H . 0.000 TSP 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 TSP P O5* single TSP P O1P double TSP P O2P single TSP P O3P single TSP O2P HOP2 single TSP O3P HOP3 single TSP O5* C5* single TSP C5* C4* single TSP C5* H5*1 single TSP C5* H5*2 single TSP C4* C3* single TSP C4* O4* single TSP C4* H4* single TSP O4* C1* single TSP C3* C2* single TSP C3* S3* single TSP C3* H3* single TSP S3* HS3* single TSP C2* C1* single TSP C2* H2*1 single TSP C2* H2*2 single TSP C1* N1 single TSP C1* H1* single TSP N1 C2 single TSP N1 C6 single TSP C2 O2 double TSP C2 N3 single TSP N3 C4 single TSP N3 HN3 single TSP C4 O4 double TSP C4 C5 single TSP C5 C6 double TSP C5 C5M single TSP C5M H5M1 single TSP C5M H5M2 single TSP C5M H5M3 single TSP C6 H6 single # data_comp_TXL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TXL C1 C . 0.000 TXL C2 C . 0.000 TXL C3 C . 0.000 TXL C4 C . 0.000 TXL C5 C . 0.000 TXL C6 C . 0.000 TXL C7 C . 0.000 TXL C8 C . 0.000 TXL C9 C . 0.000 TXL C10 C . 0.000 TXL C11 C . 0.000 TXL C12 C . 0.000 TXL C13 C . 0.000 TXL C14 C . 0.000 TXL C15 C . 0.000 TXL C16 C . 0.000 TXL C17 C . 0.000 TXL C18 C . 0.000 TXL C19 C . 0.000 TXL C20 C . 0.000 TXL O1 O . 0.000 TXL O2 O . 0.000 TXL O3 O . 0.000 TXL O4 O . 0.000 TXL O5 O . 0.000 TXL O6 O . 0.000 TXL O7 O . 0.000 TXL O8 O . 0.000 TXL C21 C . 0.000 TXL O9 O . 0.000 TXL C22 C . 0.000 TXL O10 O . 0.000 TXL C23 C . 0.000 TXL C24 C . 0.000 TXL C25 C . 0.000 TXL C26 C . 0.000 TXL C27 C . 0.000 TXL C28 C . 0.000 TXL C29 C . 0.000 TXL N1 N . 0.000 TXL C30 C . 0.000 TXL O11 O . 0.000 TXL O12 O . 0.000 TXL C31 C . 0.000 TXL C32 C . 0.000 TXL C33 C . 0.000 TXL C34 C . 0.000 TXL C35 C . 0.000 TXL O13 O . 0.000 TXL C36 C . 0.000 TXL C37 C . 0.000 TXL C38 C . 0.000 TXL C39 C . 0.000 TXL C40 C . 0.000 TXL C41 C . 0.000 TXL C42 C . 0.000 TXL O14 O . 0.000 TXL C43 C . 0.000 TXL H2 H . 0.000 TXL H3 H . 0.000 TXL H5 H . 0.000 TXL H61 H . 0.000 TXL H62 H . 0.000 TXL H7 H . 0.000 TXL H10 H . 0.000 TXL H13 H . 0.000 TXL H141 H . 0.000 TXL H142 H . 0.000 TXL H161 H . 0.000 TXL H162 H . 0.000 TXL H163 H . 0.000 TXL H171 H . 0.000 TXL H172 H . 0.000 TXL H173 H . 0.000 TXL H181 H . 0.000 TXL H182 H . 0.000 TXL H183 H . 0.000 TXL H191 H . 0.000 TXL H192 H . 0.000 TXL H193 H . 0.000 TXL H201 H . 0.000 TXL H202 H . 0.000 TXL HO1 H . 0.000 TXL HO5 H . 0.000 TXL HO7 H . 0.000 TXL HO0 H . 0.000 TXL H22 H . 0.000 TXL H23 H . 0.000 TXL H25 H . 0.000 TXL H26 H . 0.000 TXL H27 H . 0.000 TXL H28 H . 0.000 TXL H29 H . 0.000 TXL HN1 H . 0.000 TXL H321 H . 0.000 TXL H322 H . 0.000 TXL H323 H . 0.000 TXL H331 H . 0.000 TXL H332 H . 0.000 TXL H333 H . 0.000 TXL H341 H . 0.000 TXL H342 H . 0.000 TXL H343 H . 0.000 TXL H37 H . 0.000 TXL H38 H . 0.000 TXL H39 H . 0.000 TXL H40 H . 0.000 TXL H41 H . 0.000 TXL H431 H . 0.000 TXL H432 H . 0.000 TXL H433 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TXL C1 C2 single TXL C1 C14 single TXL C1 C15 single TXL C1 O1 single TXL C2 C3 single TXL C2 O2 single TXL C2 H2 single TXL C3 C4 single TXL C3 C8 single TXL C3 H3 single TXL C4 C5 single TXL C4 C20 single TXL C4 O3 single TXL C5 C6 single TXL C5 O4 single TXL C5 H5 single TXL C6 C7 single TXL C6 H61 single TXL C6 H62 single TXL C7 C8 single TXL C7 O5 single TXL C7 H7 single TXL C8 C9 single TXL C8 C19 single TXL C9 C10 single TXL C9 O6 double TXL C10 C11 single TXL C10 O7 single TXL C10 H10 single TXL C11 C12 double TXL C11 C15 single TXL C12 C13 single TXL C12 C18 single TXL C13 C14 single TXL C13 O8 single TXL C13 H13 single TXL C14 H141 single TXL C14 H142 single TXL C15 C16 single TXL C15 C17 single TXL C16 H161 single TXL C16 H162 single TXL C16 H163 single TXL C17 H171 single TXL C17 H172 single TXL C17 H173 single TXL C18 H181 single TXL C18 H182 single TXL C18 H183 single TXL C19 H191 single TXL C19 H192 single TXL C19 H193 single TXL C20 O4 single TXL C20 H201 single TXL C20 H202 single TXL O1 HO1 single TXL O2 C35 single TXL O3 C42 single TXL O5 HO5 single TXL O7 HO7 single TXL O8 C21 single TXL C21 O9 double TXL C21 C22 single TXL C22 O10 single TXL C22 C23 single TXL C22 H22 single TXL O10 HO0 single TXL C23 C24 single TXL C23 N1 single TXL C23 H23 single TXL C24 C25 single TXL C24 C29 double TXL C25 C26 double TXL C25 H25 single TXL C26 C27 single TXL C26 H26 single TXL C27 C28 double TXL C27 H27 single TXL C28 C29 single TXL C28 H28 single TXL C29 H29 single TXL N1 C30 single TXL N1 HN1 single TXL C30 O11 double TXL C30 O12 single TXL O12 C31 single TXL C31 C32 single TXL C31 C33 single TXL C31 C34 single TXL C32 H321 single TXL C32 H322 single TXL C32 H323 single TXL C33 H331 single TXL C33 H332 single TXL C33 H333 single TXL C34 H341 single TXL C34 H342 single TXL C34 H343 single TXL C35 O13 double TXL C35 C36 single TXL C36 C37 double TXL C36 C41 single TXL C37 C38 single TXL C37 H37 single TXL C38 C39 double TXL C38 H38 single TXL C39 C40 single TXL C39 H39 single TXL C40 C41 double TXL C40 H40 single TXL C41 H41 single TXL C42 O14 double TXL C42 C43 single TXL C43 H431 single TXL C43 H432 single TXL C43 H433 single # data_comp_TYA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYA OPP O . 0.000 TYA P P . 0.000 TYA O1P O . 0.000 TYA O2P O . -1.000 TYA O5* O . 0.000 TYA C5* C . 0.000 TYA C4* C . 0.000 TYA O4* O . 0.000 TYA C3* C . 0.000 TYA O3* O . 0.000 TYA C2* C . 0.000 TYA O2* O . 0.000 TYA C1* C . 0.000 TYA N9 N . 0.000 TYA C8 C . 0.000 TYA N7 N . 0.000 TYA C5 C . 0.000 TYA C6 C . 0.000 TYA N6 N . 0.000 TYA N1 N . 0.000 TYA C2 C . 0.000 TYA N3 N . 0.000 TYA C4 C . 0.000 TYA NH2 N . 0.000 TYA CA C . 0.000 TYA C C . 0.000 TYA CB C . 0.000 TYA CG C . 0.000 TYA CD1 C . 0.000 TYA CD2 C . 0.000 TYA CE1 C . 0.000 TYA CE2 C . 0.000 TYA CZ C . 0.000 TYA OH O . 0.000 TYA H5*1 H . 0.000 TYA H5*2 H . 0.000 TYA H4* H . 0.000 TYA H3* H . 0.000 TYA HO*3 H . 0.000 TYA H2* H . 0.000 TYA HO*2 H . 0.000 TYA H1* H . 0.000 TYA H8 H . 0.000 TYA H61 H . 0.000 TYA H62 H . 0.000 TYA H_2 H . 0.000 TYA H1 H . 0.000 TYA H2 H . 0.000 TYA HA H . 0.000 TYA HN1 H . 0.000 TYA HN2 H . 0.000 TYA HB1 H . 0.000 TYA HB2 H . 0.000 TYA HD1 H . 0.000 TYA HD2 H . 0.000 TYA HE1 H . 0.000 TYA HE2 H . 0.000 TYA HH H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type TYA OPP P single TYA OPP C single TYA P O1P double TYA P O2P single TYA P O5* single TYA O5* C5* single TYA C5* C4* single TYA C5* H5*1 single TYA C5* H5*2 single TYA C4* O4* single TYA C4* C3* single TYA C4* H4* single TYA O4* C1* single TYA C3* O3* single TYA C3* C2* single TYA C3* H3* single TYA O3* HO*3 single TYA C2* O2* single TYA C2* C1* single TYA C2* H2* single TYA O2* HO*2 single TYA C1* N9 single TYA C1* H1* single TYA N9 C8 single TYA N9 C4 single TYA C8 N7 double TYA C8 H8 single TYA N7 C5 single TYA C5 C6 single TYA C5 C4 double TYA C6 N6 single TYA C6 N1 double TYA N6 H61 single TYA N6 H62 single TYA N1 C2 single TYA C2 N3 double TYA C2 H_2 single TYA N3 C4 single TYA NH2 CA single TYA NH2 HN1 single TYA NH2 HN2 single TYA CA C single TYA CA CB single TYA CA HA single TYA C H1 single TYA C H2 single TYA CB CG single TYA CB HB1 single TYA CB HB2 single TYA CG CD1 double TYA CG CD2 single TYA CD1 CE1 single TYA CD1 HD1 single TYA CD2 CE2 double TYA CD2 HD2 single TYA CE1 CZ double TYA CE1 HE1 single TYA CE2 CZ single TYA CE2 HE2 single TYA CZ OH single TYA OH HH single # data_comp_TYD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYD PA P . 0.000 TYD O1A O . 0.000 TYD O2A O . 0.000 TYD O3A O . 0.000 TYD PB P . 0.000 TYD O1B O . 0.000 TYD O2B O . 0.000 TYD O3B O . 0.000 TYD O5* O . 0.000 TYD C5* C . 0.000 TYD C4* C . 0.000 TYD O4* O . 0.000 TYD C3* C . 0.000 TYD O3* O . 0.000 TYD C2* C . 0.000 TYD C1* C . 0.000 TYD N1 N . 0.000 TYD C2 C . 0.000 TYD O2 O . 0.000 TYD N3 N . 0.000 TYD C4 C . 0.000 TYD O4 O . 0.000 TYD C5 C . 0.000 TYD C5M C . 0.000 TYD C6 C . 0.000 TYD HOA2 H . 0.000 TYD HOB2 H . 0.000 TYD HOB3 H . 0.000 TYD H5*1 H . 0.000 TYD H5*2 H . 0.000 TYD H4* H . 0.000 TYD H3* H . 0.000 TYD HO3* H . 0.000 TYD H2*1 H . 0.000 TYD H2*2 H . 0.000 TYD H1* H . 0.000 TYD HN3 H . 0.000 TYD H51 H . 0.000 TYD H52 H . 0.000 TYD H53 H . 0.000 TYD 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 TYD PA O1A double TYD PA O2A single TYD PA O3A single TYD PA O5* single TYD O2A HOA2 single TYD O3A PB single TYD PB O1B double TYD PB O2B single TYD PB O3B single TYD O2B HOB2 single TYD O3B HOB3 single TYD O5* C5* single TYD C5* C4* single TYD C5* H5*1 single TYD C5* H5*2 single TYD C4* C3* single TYD C4* O4* single TYD C4* H4* single TYD O4* C1* single TYD C3* C2* single TYD C3* O3* single TYD C3* H3* single TYD O3* HO3* single TYD C2* C1* single TYD C2* H2*1 single TYD C2* H2*2 single TYD C1* N1 single TYD C1* H1* single TYD N1 C2 single TYD N1 C6 single TYD C2 O2 double TYD C2 N3 single TYD N3 C4 single TYD N3 HN3 single TYD C4 O4 double TYD C4 C5 single TYD C5 C6 double TYD C5 C5M single TYD C5M H51 single TYD C5M H52 single TYD C5M H53 single TYD C6 H6 single # data_comp_TYI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYI N N . 0.000 TYI CA C . 0.000 TYI CB C . 0.000 TYI CG C . 0.000 TYI CD1 C . 0.000 TYI CE1 C . 0.000 TYI CD2 C . 0.000 TYI CE2 C . 0.000 TYI CZ C . 0.000 TYI OH O . 0.000 TYI C C . 0.000 TYI O O . 0.000 TYI OXT O . 0.000 TYI I1 I . 0.000 TYI I2 I . 0.000 TYI HN1 H . 0.000 TYI HN2 H . 0.000 TYI HA H . 0.000 TYI HB1 H . 0.000 TYI HB2 H . 0.000 TYI HOH H . 0.000 TYI HXT H . 0.000 TYI HD1 H . 0.000 TYI 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 TYI N CA single TYI N HN1 single TYI N HN2 single TYI CA CB single TYI CA C single TYI CA HA single TYI CB CG single TYI CB HB1 single TYI CB HB2 single TYI CG CD1 double TYI CG CD2 single TYI CD1 CE1 single TYI CD1 HD1 single TYI CE1 CZ double TYI CE1 I1 single TYI CD2 CE2 double TYI CD2 HD2 single TYI CE2 CZ single TYI CE2 I2 single TYI CZ OH single TYI OH HOH single TYI C O double TYI C OXT single TYI OXT HXT single # data_comp_TYL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYL C1 C . 0.000 TYL C2 C . 0.000 TYL C3 C . 0.000 TYL C4 C . 0.000 TYL C5 C . 0.000 TYL C6 C . 0.000 TYL N N . 0.000 TYL C C . 0.000 TYL CM C . 0.000 TYL O4 O . 0.000 TYL O O . 0.000 TYL H2 H . 0.000 TYL H3 H . 0.000 TYL H5 H . 0.000 TYL H6 H . 0.000 TYL HN H . 0.000 TYL HM1 H . 0.000 TYL HM2 H . 0.000 TYL HM3 H . 0.000 TYL 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 TYL C1 C2 double TYL C1 C6 single TYL C1 N single TYL C2 C3 single TYL C2 H2 single TYL C3 C4 double TYL C3 H3 single TYL C4 C5 single TYL C4 O4 single TYL C5 C6 double TYL C5 H5 single TYL C6 H6 single TYL N C single TYL N HN single TYL C O double TYL C CM single TYL CM HM1 single TYL CM HM2 single TYL CM HM3 single TYL O4 HO4 single # data_comp_TYN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYN N N . 0.000 TYN CA C . 0.000 TYN CB C . 0.000 TYN CG C . 0.000 TYN CD1 C . 0.000 TYN CE1 C . 0.000 TYN CD2 C . 0.000 TYN CE2 C . 0.000 TYN CZ C . 0.000 TYN OC O . 0.000 TYN C C . 0.000 TYN O O . 0.000 TYN OXT O . 0.000 TYN O1 O . 0.000 TYN N1 N . 0.000 TYN N2 N . 0.000 TYN N3 N . 0.000 TYN C1 C . 0.000 TYN C2 C . 0.000 TYN C3 C . 0.000 TYN C4 C . 0.000 TYN C5 C . 0.000 TYN C6 C . 0.000 TYN HN1 H . 0.000 TYN HN2 H . 0.000 TYN HA H . 0.000 TYN HB1 H . 0.000 TYN HB2 H . 0.000 TYN HD1 H . 0.000 TYN HE1 H . 0.000 TYN HD2 H . 0.000 TYN HE2 H . 0.000 TYN HXT H . 0.000 TYN H_N1 H . 0.000 TYN H_N2 H . 0.000 TYN HN31 H . 0.000 TYN HN32 H . 0.000 TYN H3 H . 0.000 TYN 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 TYN N CA single TYN N HN1 single TYN N HN2 single TYN CA CB single TYN CA C single TYN CA HA single TYN CB CG single TYN CB HB1 single TYN CB HB2 single TYN CG CD1 double TYN CG CD2 single TYN CD1 CE1 single TYN CD1 HD1 single TYN CE1 CZ double TYN CE1 HE1 single TYN CD2 CE2 double TYN CD2 HD2 single TYN CE2 CZ single TYN CE2 HE2 single TYN CZ OC single TYN OC C5 single TYN C O double TYN C OXT single TYN OXT HXT single TYN O1 N1 single TYN O1 N2 single TYN N1 C1 single TYN N1 H_N1 single TYN N2 C6 single TYN N2 H_N2 single TYN N3 C2 single TYN N3 HN31 single TYN N3 HN32 single TYN C1 C2 double TYN C1 C6 single TYN C2 C3 single TYN C3 C4 double TYN C3 H3 single TYN C4 C5 single TYN C4 H4 single TYN C5 C6 double # data_comp_TYQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYQ N N . 0.000 TYQ CA C . 0.000 TYQ C C . 0.000 TYQ O O . 0.000 TYQ CB C . 0.000 TYQ CG C . 0.000 TYQ CD1 C . 0.000 TYQ CD2 C . 0.000 TYQ CE1 C . 0.000 TYQ CE2 C . 0.000 TYQ CZ C . 0.000 TYQ OZ O . 0.000 TYQ N5 N . 0.000 TYQ OH O . 0.000 TYQ OXT O . 0.000 TYQ HOZ H . 0.000 TYQ HN51 H . 0.000 TYQ HN52 H . 0.000 TYQ H H . 0.000 TYQ HN2 H . 0.000 TYQ HA H . 0.000 TYQ HB1 H . 0.000 TYQ HB2 H . 0.000 TYQ HD2 H . 0.000 TYQ HE1 H . 0.000 TYQ HH H . 0.000 TYQ 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 TYQ N CA single TYQ N H single TYQ N HN2 single TYQ CA C single TYQ CA CB single TYQ CA HA single TYQ C O double TYQ C OXT single TYQ CB CG single TYQ CB HB1 single TYQ CB HB2 single TYQ CG CD1 double TYQ CG CD2 single TYQ CD1 CE1 single TYQ CD1 OZ single TYQ CD2 CE2 double TYQ CD2 HD2 single TYQ CE1 CZ double TYQ CE1 HE1 single TYQ CE2 CZ single TYQ CE2 N5 single TYQ CZ OH single TYQ OZ HOZ single TYQ N5 HN51 single TYQ N5 HN52 single TYQ OH HH single TYQ OXT HXT single # data_comp_TYV # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYV C1 C . 0.000 TYV C2 C . 0.000 TYV C3 C . 0.000 TYV C4 C . 0.000 TYV C5 C . 0.000 TYV C6 C . 0.000 TYV O1 O . 0.000 TYV O2 O . 0.000 TYV O4 O . 0.000 TYV O5 O . 0.000 TYV H1 H . 0.000 TYV H2 H . 0.000 TYV H31 H . 0.000 TYV H32 H . 0.000 TYV H4 H . 0.000 TYV H5 H . 0.000 TYV H61 H . 0.000 TYV H62 H . 0.000 TYV H63 H . 0.000 TYV HO1 H . 0.000 TYV HO2 H . 0.000 TYV 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 TYV C1 C2 single TYV C1 O1 single TYV C1 O5 single TYV C1 H1 single TYV C2 C3 single TYV C2 O2 single TYV C2 H2 single TYV C3 C4 single TYV C3 H31 single TYV C3 H32 single TYV C4 C5 single TYV C4 O4 single TYV C4 H4 single TYV C5 C6 single TYV C5 O5 single TYV C5 H5 single TYV C6 H61 single TYV C6 H62 single TYV C6 H63 single TYV O1 HO1 single TYV O2 HO2 single TYV O4 HO4 single # data_comp_TYY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYY N N . 0.000 TYY CA C . 0.000 TYY C C . 0.000 TYY O O . 0.000 TYY CB C . 0.000 TYY CG C . 0.000 TYY CD1 C . 0.000 TYY CD2 C . 0.000 TYY CE1 C . 0.000 TYY CE2 C . 0.000 TYY CZ C . 0.000 TYY OZ O . 0.000 TYY N5 N . 0.000 TYY OH O . 0.000 TYY OXT O . 0.000 TYY HN5 H . 0.000 TYY H H . 0.000 TYY HN2 H . 0.000 TYY HA H . 0.000 TYY HB1 H . 0.000 TYY HB2 H . 0.000 TYY HD2 H . 0.000 TYY HE1 H . 0.000 TYY HH H . 0.000 TYY 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 TYY N CA single TYY N H single TYY N HN2 single TYY CA C single TYY CA CB single TYY CA HA single TYY C O double TYY C OXT single TYY CB CG single TYY CB HB1 single TYY CB HB2 single TYY CG CD1 single TYY CG CD2 double TYY CD1 CE1 single TYY CD1 OZ double TYY CD2 CE2 single TYY CD2 HD2 single TYY CE1 CZ double TYY CE1 HE1 single TYY CE2 CZ single TYY CE2 N5 double TYY CZ OH single TYY N5 HN5 single TYY OH HH single TYY OXT HXT single # data_comp_TZE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TZE C1 C . 0.000 TZE N1 N . 0.000 TZE C2 C . 0.000 TZE C3 C . 0.000 TZE S1 S . 0.000 TZE CM C . 0.000 TZE C1* C . 0.000 TZE C2* C . 0.000 TZE OXT O . 0.000 TZE H1 H . 0.000 TZE H1M H . 0.000 TZE H2M H . 0.000 TZE H3M H . 0.000 TZE H11* H . 0.000 TZE H12* H . 0.000 TZE H21* H . 0.000 TZE H22* H . 0.000 TZE 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 TZE C1 N1 double TZE C1 S1 single TZE C1 H1 single TZE N1 C2 single TZE C2 C3 double TZE C2 CM single TZE C3 S1 single TZE C3 C1* single TZE CM H1M single TZE CM H2M single TZE CM H3M single TZE C1* C2* single TZE C1* H11* single TZE C1* H12* single TZE C2* OXT single TZE C2* H21* single TZE C2* H22* single TZE OXT HXT single # data_comp_TZL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TZL S1 S . 0.000 TZL C2 C . 0.000 TZL N3 N . 0.000 TZL C4 C . 0.000 TZL C5 C . 0.000 TZL C6 C . 0.000 TZL C7 C . 0.000 TZL C8 C . 0.000 TZL C9 C . 0.000 TZL H4 H . 0.000 TZL H5 H . 0.000 TZL H6 H . 0.000 TZL H71 H . 0.000 TZL H72 H . 0.000 TZL H81 H . 0.000 TZL H82 H . 0.000 TZL H83 H . 0.000 TZL H91 H . 0.000 TZL H92 H . 0.000 TZL 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 TZL S1 C2 single TZL S1 C5 single TZL C2 N3 double TZL C2 C6 single TZL N3 C4 single TZL C4 C5 double TZL C4 H4 single TZL C5 H5 single TZL C6 C7 single TZL C6 C9 single TZL C6 H6 single TZL C7 C8 single TZL C7 H71 single TZL C7 H72 single TZL C8 H81 single TZL C8 H82 single TZL C8 H83 single TZL C9 H91 single TZL C9 H92 single TZL C9 H93 single # data_comp_U01 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U01 CA C . 0.000 U01 CA2 C . 0.000 U01 CA4 C . 0.000 U01 CA5 C . 0.000 U01 CA6 C . 0.000 U01 CB1 C . 0.000 U01 CB2 C . 0.000 U01 CB3 C . 0.000 U01 CB4 C . 0.000 U01 CB5 C . 0.000 U01 CB6 C . 0.000 U01 CG1 C . 0.000 U01 CG2 C . 0.000 U01 CG3 C . 0.000 U01 CG4 C . 0.000 U01 CD1 C . 0.000 U01 CD2 C . 0.000 U01 CD3 C . 0.000 U01 CD4 C . 0.000 U01 OA2 O . 0.000 U01 OA3 O . 0.000 U01 OA6 O . 0.000 U01 BR BR . 0.000 U01 HB2 H . 0.000 U01 HB3 H . 0.000 U01 HB5 H . 0.000 U01 HB6 H . 0.000 U01 HG1 H . 0.000 U01 HG2 H . 0.000 U01 HG31 H . 0.000 U01 HG32 H . 0.000 U01 HG33 H . 0.000 U01 HG41 H . 0.000 U01 HG42 H . 0.000 U01 HG43 H . 0.000 U01 HD1 H . 0.000 U01 HD2 H . 0.000 U01 HD3 H . 0.000 U01 HD4 H . 0.000 U01 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 U01 CA CA2 single U01 CA CA6 double U01 CA CG1 single U01 CA2 OA2 double U01 CA2 OA3 single U01 CA4 CA5 double U01 CA4 CD1 single U01 CA4 OA3 single U01 CA5 CA6 single U01 CA5 CD4 single U01 CA6 OA6 single U01 CB1 CB2 double U01 CB1 CB6 single U01 CB1 CG1 single U01 CB2 CB3 single U01 CB2 HB2 single U01 CB3 CB4 double U01 CB3 HB3 single U01 CB4 CB5 single U01 CB4 BR single U01 CB5 CB6 double U01 CB5 HB5 single U01 CB6 HB6 single U01 CG1 CG2 single U01 CG1 HG1 single U01 CG2 CG3 single U01 CG2 CG4 single U01 CG2 HG2 single U01 CG3 HG31 single U01 CG3 HG32 single U01 CG3 HG33 single U01 CG4 HG41 single U01 CG4 HG42 single U01 CG4 HG43 single U01 CD1 CD2 double U01 CD1 HD1 single U01 CD2 CD3 single U01 CD2 HD2 single U01 CD3 CD4 double U01 CD3 HD3 single U01 CD4 HD4 single U01 OA6 HO6 single # data_comp_U02 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U02 CZ8 C . 0.000 U02 CZ7 C . 0.000 U02 CZ6 C . 0.000 U02 CZ5 C . 0.000 U02 OZ5 O . 0.000 U02 CZ4 C . 0.000 U02 OZ4 O . 0.000 U02 NZ3 N . 0.000 U02 CZ3 C . 0.000 U02 CZ2 C . 0.000 U02 CZ1 C . 0.000 U02 OZ1 O . 0.000 U02 NZ1 N . 0.000 U02 CB5 C . 0.000 U02 CB4 C . 0.000 U02 CB3 C . 0.000 U02 CB2 C . 0.000 U02 CB1 C . 0.000 U02 CB6 C . 0.000 U02 CG1 C . 0.000 U02 CG2 C . 0.000 U02 CG3 C . 0.000 U02 CG4 C . 0.000 U02 CA C . 0.000 U02 CA2 C . 0.000 U02 OA2 O . 0.000 U02 OA3 O . 0.000 U02 CA4 C . 0.000 U02 CA5 C . 0.000 U02 CA6 C . 0.000 U02 OA6 O . 0.000 U02 CD C . 0.000 U02 CD1 C . 0.000 U02 CD2 C . 0.000 U02 CE C . 0.000 U02 CE1 C . 0.000 U02 CE2 C . 0.000 U02 CE3 C . 0.000 U02 CE4 C . 0.000 U02 CE5 C . 0.000 U02 CE6 C . 0.000 U02 HZ81 H . 0.000 U02 HZ82 H . 0.000 U02 HZ83 H . 0.000 U02 HZ71 H . 0.000 U02 HZ72 H . 0.000 U02 HZ73 H . 0.000 U02 HZ61 H . 0.000 U02 HZ62 H . 0.000 U02 HZ63 H . 0.000 U02 HNZ3 H . 0.000 U02 HZ31 H . 0.000 U02 HZ32 H . 0.000 U02 HZ21 H . 0.000 U02 HZ22 H . 0.000 U02 HNZ1 H . 0.000 U02 HB4 H . 0.000 U02 HB3 H . 0.000 U02 HB2 H . 0.000 U02 HB6 H . 0.000 U02 HG1 H . 0.000 U02 HG2 H . 0.000 U02 HG3 H . 0.000 U02 HG4 H . 0.000 U02 HA5 H . 0.000 U02 HO6 H . 0.000 U02 HD H . 0.000 U02 HD11 H . 0.000 U02 HD12 H . 0.000 U02 HD21 H . 0.000 U02 HD22 H . 0.000 U02 HD23 H . 0.000 U02 HE1 H . 0.000 U02 HE2 H . 0.000 U02 H_E2 H . 0.000 U02 HE3 H . 0.000 U02 HE4 H . 0.000 U02 HE5 H . 0.000 U02 HE6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type U02 CZ8 CZ5 single U02 CZ8 HZ81 single U02 CZ8 HZ82 single U02 CZ8 HZ83 single U02 CZ7 CZ5 single U02 CZ7 HZ71 single U02 CZ7 HZ72 single U02 CZ7 HZ73 single U02 CZ6 CZ5 single U02 CZ6 HZ61 single U02 CZ6 HZ62 single U02 CZ6 HZ63 single U02 CZ5 OZ5 single U02 OZ5 CZ4 single U02 CZ4 OZ4 double U02 CZ4 NZ3 single U02 NZ3 CZ3 single U02 NZ3 HNZ3 single U02 CZ3 CZ2 single U02 CZ3 HZ31 single U02 CZ3 HZ32 single U02 CZ2 CZ1 single U02 CZ2 HZ21 single U02 CZ2 HZ22 single U02 CZ1 OZ1 double U02 CZ1 NZ1 single U02 NZ1 CB5 single U02 NZ1 HNZ1 single U02 CB5 CB4 double U02 CB5 CB6 single U02 CB4 CB3 single U02 CB4 HB4 single U02 CB3 CB2 double U02 CB3 HB3 single U02 CB2 CB1 single U02 CB2 HB2 single U02 CB1 CG1 single U02 CB1 CB6 double U02 CB6 HB6 single U02 CG1 CG2 single U02 CG1 CA single U02 CG1 HG1 single U02 CG2 CG3 single U02 CG2 CG4 single U02 CG2 HG2 single U02 CG3 CG4 double U02 CG3 HG3 single U02 CG4 HG4 single U02 CA CA2 single U02 CA CA6 double U02 CA2 OA3 single U02 CA2 OA2 double U02 OA3 CA4 single U02 CA4 CA5 double U02 CA4 CD single U02 CA5 CA6 single U02 CA5 HA5 single U02 CA6 OA6 single U02 OA6 HO6 single U02 CD CD1 single U02 CD CE single U02 CD HD single U02 CD1 CD2 single U02 CD1 HD11 single U02 CD1 HD12 single U02 CD2 HD21 single U02 CD2 HD22 single U02 CD2 HD23 single U02 CE CE1 single U02 CE HE1 single U02 CE HE2 single U02 CE1 CE2 double U02 CE1 CE6 single U02 CE2 CE3 single U02 CE2 H_E2 single U02 CE3 CE4 double U02 CE3 HE3 single U02 CE4 CE5 single U02 CE4 HE4 single U02 CE5 CE6 double U02 CE5 HE5 single U02 CE6 HE6 single # data_comp_U03 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U03 CA C . 0.000 U03 CA2 C . 0.000 U03 CA4 C . 0.000 U03 CA5 C . 0.000 U03 CA6 C . 0.000 U03 CB1 C . 0.000 U03 CB2 C . 0.000 U03 CB3 C . 0.000 U03 CB4 C . 0.000 U03 CB5 C . 0.000 U03 CB6 C . 0.000 U03 CG1 C . 0.000 U03 CG2 C . 0.000 U03 CG3 C . 0.000 U03 CD1 C . 0.000 U03 CD2 C . 0.000 U03 CD3 C . 0.000 U03 CD4 C . 0.000 U03 CE3 C . 0.000 U03 OA2 O . 0.000 U03 OA3 O . 0.000 U03 OA6 O . 0.000 U03 OE3 O . 0.000 U03 HB2 H . 0.000 U03 HB3 H . 0.000 U03 HB4 H . 0.000 U03 HB5 H . 0.000 U03 HB6 H . 0.000 U03 HG1 H . 0.000 U03 HG21 H . 0.000 U03 HG22 H . 0.000 U03 HG31 H . 0.000 U03 HG32 H . 0.000 U03 HG33 H . 0.000 U03 HD1 H . 0.000 U03 HD3 H . 0.000 U03 HD4 H . 0.000 U03 HE31 H . 0.000 U03 HE32 H . 0.000 U03 HE33 H . 0.000 U03 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 U03 CA CA2 single U03 CA CA6 double U03 CA CG1 single U03 CA2 OA2 double U03 CA2 OA3 single U03 CA4 CA5 double U03 CA4 CD1 single U03 CA4 OA3 single U03 CA5 CA6 single U03 CA5 CD4 single U03 CA6 OA6 single U03 CB1 CB2 double U03 CB1 CB6 single U03 CB1 CG1 single U03 CB2 CB3 single U03 CB2 HB2 single U03 CB3 CB4 double U03 CB3 HB3 single U03 CB4 CB5 single U03 CB4 HB4 single U03 CB5 CB6 double U03 CB5 HB5 single U03 CB6 HB6 single U03 CG1 CG2 single U03 CG1 HG1 single U03 CG2 CG3 single U03 CG2 HG21 single U03 CG2 HG22 single U03 CG3 HG31 single U03 CG3 HG32 single U03 CG3 HG33 single U03 CD1 CD2 double U03 CD1 HD1 single U03 CD2 CD3 single U03 CD2 OE3 single U03 CD3 CD4 double U03 CD3 HD3 single U03 CD4 HD4 single U03 CE3 OE3 single U03 CE3 HE31 single U03 CE3 HE32 single U03 CE3 HE33 single U03 OA6 HO6 single # data_comp_U04 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U04 CA C . 0.000 U04 CA2 C . 0.000 U04 CA3 C . 0.000 U04 CA4 C . 0.000 U04 CA5 C . 0.000 U04 CA6 C . 0.000 U04 CA7 C . 0.000 U04 CA8 C . 0.000 U04 CA9 C . 0.000 U04 CB C . 0.000 U04 CB1 C . 0.000 U04 CB2 C . 0.000 U04 CB3 C . 0.000 U04 CB4 C . 0.000 U04 CB5 C . 0.000 U04 CB6 C . 0.000 U04 CB7 C . 0.000 U04 CB8 C . 0.000 U04 CG1 C . 0.000 U04 CG2 C . 0.000 U04 CG3 C . 0.000 U04 CG4 C . 0.000 U04 CG5 C . 0.000 U04 CG6 C . 0.000 U04 CG7 C . 0.000 U04 NB5 N . 0.000 U04 NG2 N . 0.000 U04 OA2 O . 0.000 U04 OA3 O . 0.000 U04 OA9 O . 0.000 U04 OG1 O . 0.000 U04 OG3 O . 0.000 U04 OG4 O . 0.000 U04 HA4 H . 0.000 U04 HA5 H . 0.000 U04 HA6 H . 0.000 U04 HA7 H . 0.000 U04 HB H . 0.000 U04 HB2 H . 0.000 U04 HB3 H . 0.000 U04 HB4 H . 0.000 U04 HB6 H . 0.000 U04 HB71 H . 0.000 U04 HB72 H . 0.000 U04 HB81 H . 0.000 U04 HB82 H . 0.000 U04 HB83 H . 0.000 U04 HG21 H . 0.000 U04 HG22 H . 0.000 U04 HG51 H . 0.000 U04 HG52 H . 0.000 U04 HG53 H . 0.000 U04 HG61 H . 0.000 U04 HG62 H . 0.000 U04 HG63 H . 0.000 U04 HG71 H . 0.000 U04 HG72 H . 0.000 U04 HG73 H . 0.000 U04 HN5 H . 0.000 U04 HN2 H . 0.000 U04 HO9 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type U04 CA CA2 single U04 CA CA9 double U04 CA CB single U04 CA2 OA2 double U04 CA2 OA3 single U04 CA3 CA4 double U04 CA3 CA8 single U04 CA3 OA3 single U04 CA4 CA5 single U04 CA4 HA4 single U04 CA5 CA6 double U04 CA5 HA5 single U04 CA6 CA7 single U04 CA6 HA6 single U04 CA7 CA8 double U04 CA7 HA7 single U04 CA8 CA9 single U04 CA9 OA9 single U04 CB CB1 single U04 CB CB7 single U04 CB HB single U04 CB1 CB2 double U04 CB1 CB6 single U04 CB2 CB3 single U04 CB2 HB2 single U04 CB3 CB4 double U04 CB3 HB3 single U04 CB4 CB5 single U04 CB4 HB4 single U04 CB5 CB6 double U04 CB5 NB5 single U04 CB6 HB6 single U04 CB7 CB8 single U04 CB7 HB71 single U04 CB7 HB72 single U04 CB8 HB81 single U04 CB8 HB82 single U04 CB8 HB83 single U04 CG1 NB5 single U04 CG1 OG1 double U04 CG1 CG2 single U04 CG2 NG2 single U04 CG2 HG21 single U04 CG2 HG22 single U04 CG3 NG2 single U04 CG3 OG3 double U04 CG3 OG4 single U04 CG4 CG5 single U04 CG4 CG6 single U04 CG4 CG7 single U04 CG4 OG4 single U04 CG5 HG51 single U04 CG5 HG52 single U04 CG5 HG53 single U04 CG6 HG61 single U04 CG6 HG62 single U04 CG6 HG63 single U04 CG7 HG71 single U04 CG7 HG72 single U04 CG7 HG73 single U04 NB5 HN5 single U04 NG2 HN2 single U04 OA9 HO9 single # data_comp_U05 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U05 N1 N . 0.000 U05 C2 C . 0.000 U05 C3 C . 0.000 U05 C4 C . 0.000 U05 C4A C . 0.000 U05 C5 C . 0.000 U05 O13 O . 0.000 U05 N6 N . 0.000 U05 C12 C . 0.000 U05 C6A C . 0.000 U05 C7 C . 0.000 U05 C8 C . 0.000 U05 C9 C . 0.000 U05 N N . 0.000 U05 O1 O . 0.000 U05 O2 O . 0.000 U05 C10 C . 0.000 U05 C11 C . 0.000 U05 N11 N . 0.000 U05 C14 C . 0.000 U05 C15 C . 0.000 U05 C1A C . 0.000 U05 H2 H . 0.000 U05 H3 H . 0.000 U05 H4 H . 0.000 U05 H121 H . 0.000 U05 H122 H . 0.000 U05 H123 H . 0.000 U05 H7 H . 0.000 U05 H8 H . 0.000 U05 H10 H . 0.000 U05 H141 H . 0.000 U05 H142 H . 0.000 U05 H151 H . 0.000 U05 H152 H . 0.000 U05 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 U05 N1 C2 double U05 N1 C1A single U05 C2 C3 single U05 C2 H2 single U05 C3 C4 double U05 C3 H3 single U05 C4 C4A single U05 C4 H4 single U05 C4A C5 single U05 C4A C1A double U05 C5 N6 single U05 C5 O13 double U05 N6 C6A single U05 N6 C12 single U05 C12 H121 single U05 C12 H122 single U05 C12 H123 single U05 C6A C7 double U05 C6A C11 single U05 C7 C8 single U05 C7 H7 single U05 C8 C9 double U05 C8 H8 single U05 C9 C10 single U05 C9 N single U05 N O1 double U05 N O2 double U05 C10 C11 double U05 C10 H10 single U05 C11 N11 single U05 N11 C1A single U05 N11 C14 single U05 C14 C15 single U05 C14 H141 single U05 C14 H142 single U05 C15 H151 single U05 C15 H152 single U05 C15 H153 single # data_comp_U18 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U18 N1 N . 0.000 U18 C2 C . 0.000 U18 CA2 C . 0.000 U18 N3 N . 0.000 U18 C4 C . 0.000 U18 OA4 O . 0.000 U18 C4A C . 0.000 U18 C4B C . 0.000 U18 C5 C . 0.000 U18 C6 C . 0.000 U18 C7 C . 0.000 U18 C8 C . 0.000 U18 C8A C . 0.000 U18 C9 C . 0.000 U18 C10 C . 0.000 U18 C1A C . 0.000 U18 C11 C . 0.000 U18 N12 N . 0.000 U18 C13 C . 0.000 U18 C14 C . 0.000 U18 C15 C . 0.000 U18 C16 C . 0.000 U18 C17 C . 0.000 U18 C18 C . 0.000 U18 C19 C . 0.000 U18 C C . 0.000 U18 O O . 0.000 U18 N N . 0.000 U18 CA C . 0.000 U18 CT C . 0.000 U18 O1 O . 0.000 U18 O2 O . 0.000 U18 CB C . 0.000 U18 CG C . 0.000 U18 CD C . 0.000 U18 OE1 O . 0.000 U18 OE2 O . 0.000 U18 HA21 H . 0.000 U18 HA22 H . 0.000 U18 HA23 H . 0.000 U18 HN3 H . 0.000 U18 H5 H . 0.000 U18 H7 H . 0.000 U18 H8 H . 0.000 U18 H9 H . 0.000 U18 H10 H . 0.000 U18 H111 H . 0.000 U18 H112 H . 0.000 U18 HN2 H . 0.000 U18 H14 H . 0.000 U18 H17 H . 0.000 U18 H18 H . 0.000 U18 H191 H . 0.000 U18 H192 H . 0.000 U18 HA H . 0.000 U18 HO2 H . 0.000 U18 HB1 H . 0.000 U18 HB2 H . 0.000 U18 HG1 H . 0.000 U18 HG2 H . 0.000 U18 HOE H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type U18 N1 C2 double U18 N1 C1A single U18 C2 N3 single U18 C2 CA2 single U18 CA2 HA21 single U18 CA2 HA22 single U18 CA2 HA23 single U18 N3 C4 single U18 N3 HN3 single U18 C4 C4A single U18 C4 OA4 double U18 C4A C4B double U18 C4A C1A single U18 C4B C5 single U18 C4B C8A single U18 C5 C6 double U18 C5 H5 single U18 C6 C7 single U18 C6 C11 single U18 C7 C8 double U18 C7 H7 single U18 C8 C8A single U18 C8 H8 single U18 C8A C9 double U18 C9 C10 single U18 C9 H9 single U18 C10 C1A double U18 C10 H10 single U18 C11 N12 single U18 C11 H111 single U18 C11 H112 single U18 N12 C13 single U18 N12 HN2 single U18 C13 C14 double U18 C13 C18 single U18 C14 C15 single U18 C14 H14 single U18 C15 C16 double U18 C15 C19 single U18 C16 C17 single U18 C16 C single U18 C17 C18 double U18 C17 H17 single U18 C18 H18 single U18 C19 N single U18 C19 H191 single U18 C19 H192 single U18 C N single U18 C O double U18 N CA single U18 CA CB single U18 CA CT single U18 CA HA single U18 CT O1 double U18 CT O2 single U18 O2 HO2 single U18 CB CG single U18 CB HB1 single U18 CB HB2 single U18 CG CD single U18 CG HG1 single U18 CG HG2 single U18 CD OE1 double U18 CD OE2 single U18 OE2 HOE single # data_comp_U2G # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U2G N1G N . 0.000 U2G C2G C . 0.000 U2G N2G N . 0.000 U2G N3G N . 0.000 U2G C4G C . 0.000 U2G C5G C . 0.000 U2G C6G C . 0.000 U2G O6G O . 0.000 U2G N7G N . 0.000 U2G C8G C . 0.000 U2G N9G N . 0.000 U2G C1*G C . 0.000 U2G C2*G C . 0.000 U2G O2*G O . 0.000 U2G C3*G C . 0.000 U2G O3*G O . 0.000 U2G C4*G C . 0.000 U2G O4*G O . 0.000 U2G C5*G C . 0.000 U2G O5*G O . 0.000 U2G P P . 0.000 U2G O1P O . 0.000 U2G O2P O . 0.000 U2G O5*U O . 0.000 U2G C5*U C . 0.000 U2G C4*U C . 0.000 U2G O4*U O . 0.000 U2G C3*U C . 0.000 U2G O3*U O . 0.000 U2G C2*U C . 0.000 U2G O2*U O . 0.000 U2G C1*U C . 0.000 U2G N1U N . 0.000 U2G C2U C . 0.000 U2G O2U O . 0.000 U2G N3U N . 0.000 U2G C4U C . 0.000 U2G O4U O . 0.000 U2G C5U C . 0.000 U2G C6U C . 0.000 U2G H1G H . 0.000 U2G H2G1 H . 0.000 U2G H2G2 H . 0.000 U2G H8G H . 0.000 U2G H1G* H . 0.000 U2G H2G* H . 0.000 U2G HOG2 H . 0.000 U2G H3G* H . 0.000 U2G HOG3 H . 0.000 U2G H4G* H . 0.000 U2G H5G1 H . 0.000 U2G H5G2 H . 0.000 U2G HOP2 H . 0.000 U2G HOU5 H . 0.000 U2G H5U1 H . 0.000 U2G H5U2 H . 0.000 U2G H4U* H . 0.000 U2G H3U* H . 0.000 U2G HOU3 H . 0.000 U2G H2U* H . 0.000 U2G H1U* H . 0.000 U2G H3U H . 0.000 U2G H5U H . 0.000 U2G H6U H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type U2G N1G C2G single U2G N1G C6G single U2G N1G H1G single U2G C2G N3G double U2G C2G N2G single U2G N2G H2G1 single U2G N2G H2G2 single U2G N3G C4G single U2G C4G N9G single U2G C4G C5G double U2G C5G C6G single U2G C5G N7G single U2G C6G O6G double U2G N7G C8G double U2G C8G N9G single U2G C8G H8G single U2G N9G C1*G single U2G C1*G O4*G single U2G C1*G C2*G single U2G C1*G H1G* single U2G C2*G O2*G single U2G C2*G C3*G single U2G C2*G H2G* single U2G O2*G HOG2 single U2G C3*G C4*G single U2G C3*G O3*G single U2G C3*G H3G* single U2G O3*G HOG3 single U2G C4*G C5*G single U2G C4*G O4*G single U2G C4*G H4G* single U2G C5*G O5*G single U2G C5*G H5G1 single U2G C5*G H5G2 single U2G O5*G P single U2G P O1P double U2G P O2P single U2G P O2*U single U2G O2P HOP2 single U2G O5*U C5*U single U2G O5*U HOU5 single U2G C5*U C4*U single U2G C5*U H5U1 single U2G C5*U H5U2 single U2G C4*U O4*U single U2G C4*U C3*U single U2G C4*U H4U* single U2G O4*U C1*U single U2G C3*U C2*U single U2G C3*U O3*U single U2G C3*U H3U* single U2G O3*U HOU3 single U2G C2*U C1*U single U2G C2*U O2*U single U2G C2*U H2U* single U2G C1*U N1U single U2G C1*U H1U* single U2G N1U C6U single U2G N1U C2U single U2G C2U O2U double U2G C2U N3U single U2G N3U C4U single U2G N3U H3U single U2G C4U O4U double U2G C4U C5U single U2G C5U C6U double U2G C5U H5U single U2G C6U H6U single # data_comp_U3P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U3P N1 N . 0.000 U3P C2 C . 0.000 U3P N3 N . 0.000 U3P C4 C . 0.000 U3P C5 C . 0.000 U3P C6 C . 0.000 U3P O2 O . 0.000 U3P O4 O . 0.000 U3P P P . 0.000 U3P O1P O . 0.000 U3P O2P O . 0.000 U3P O3P O . 0.000 U3P O5* O . 0.000 U3P C5* C . 0.000 U3P C4* C . 0.000 U3P O4* O . 0.000 U3P C3* C . 0.000 U3P O3* O . 0.000 U3P C2* C . 0.000 U3P O2* O . 0.000 U3P C1* C . 0.000 U3P HN3 H . 0.000 U3P H5 H . 0.000 U3P H6 H . 0.000 U3P HOP1 H . 0.000 U3P HOP3 H . 0.000 U3P HO5* H . 0.000 U3P H5*1 H . 0.000 U3P H5*2 H . 0.000 U3P H4* H . 0.000 U3P H3* H . 0.000 U3P H2* H . 0.000 U3P HO2* H . 0.000 U3P 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 U3P N1 C2 single U3P N1 C6 single U3P N1 C1* single U3P C2 N3 single U3P C2 O2 double U3P N3 C4 single U3P N3 HN3 single U3P C4 C5 single U3P C4 O4 double U3P C5 C6 double U3P C5 H5 single U3P C6 H6 single U3P P O1P single U3P P O2P double U3P P O3P single U3P P O3* single U3P O1P HOP1 single U3P O3P HOP3 single U3P O5* C5* single U3P O5* HO5* single U3P C5* C4* single U3P C5* H5*1 single U3P C5* H5*2 single U3P C4* O4* single U3P C4* C3* single U3P C4* H4* single U3P O4* C1* single U3P C3* O3* single U3P C3* C2* single U3P C3* H3* single U3P C2* O2* single U3P C2* C1* single U3P C2* H2* single U3P O2* HO2* single U3P C1* H1* single # data_comp_U5P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U5P N1 N . 0.000 U5P C2 C . 0.000 U5P N3 N . 0.000 U5P C4 C . 0.000 U5P C5 C . 0.000 U5P C6 C . 0.000 U5P O2 O . 0.000 U5P O4 O . 0.000 U5P C1* C . 0.000 U5P C2* C . 0.000 U5P O2* O . 0.000 U5P C3* C . 0.000 U5P C4* C . 0.000 U5P O3* O . 0.000 U5P O4* O . 0.000 U5P C5* C . 0.000 U5P O5* O . 0.000 U5P P P . 0.000 U5P O1P O . 0.000 U5P O2P O . 0.000 U5P O3P O . 0.000 U5P HN3 H . 0.000 U5P H5 H . 0.000 U5P H6 H . 0.000 U5P H1* H . 0.000 U5P H2* H . 0.000 U5P HO2* H . 0.000 U5P H3* H . 0.000 U5P HO3* H . 0.000 U5P H4* H . 0.000 U5P H5*1 H . 0.000 U5P H5*2 H . 0.000 U5P HOP2 H . 0.000 U5P 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 U5P N1 C2 single U5P N1 C6 single U5P N1 C1* single U5P C2 N3 single U5P C2 O2 double U5P N3 C4 single U5P N3 HN3 single U5P C4 C5 single U5P C4 O4 double U5P C5 C6 double U5P C5 H5 single U5P C6 H6 single U5P C1* C2* single U5P C1* O4* single U5P C1* H1* single U5P C2* C3* single U5P C2* O2* single U5P C2* H2* single U5P O2* HO2* single U5P C3* C4* single U5P C3* O3* single U5P C3* H3* single U5P C4* O4* single U5P C4* C5* single U5P C4* H4* single U5P O3* HO3* single U5P C5* O5* single U5P C5* H5*1 single U5P C5* H5*2 single U5P O5* P single U5P P O1P double U5P P O2P single U5P P O3P single U5P O2P HOP2 single U5P O3P HOP3 single # data_comp_U89 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge U89 N N . 0.000 U89 CA C . 0.000 U89 CB C . 0.000 U89 CG C . 0.000 U89 CD C . 0.000 U89 OE1 O . 0.000 U89 OE2 O . 0.000 U89 C C . 0.000 U89 OT1 O . 0.000 U89 OT2 O . 0.000 U89 C1 C . 0.000 U89 C2 C . 0.000 U89 C3 C . 0.000 U89 C4 C . 0.000 U89 N5 N . 0.000 U89 C6 C . 0.000 U89 O6 O . 0.000 U89 C7 C . 0.000 U89 S S . 0.000 U89 C8 C . 0.000 U89 C9 C . 0.000 U89 O9 O . 0.000 U89 N10 N . 0.000 U89 C11 C . 0.000 U89 C12 C . 0.000 U89 C13 C . 0.000 U89 C14 C . 0.000 U89 C15 C . 0.000 U89 O15 O . 0.000 U89 N16 N . 0.000 U89 C17 C . 0.000 U89 N18 N . 0.000 U89 N19 N . 0.000 U89 C20 C . 0.000 U89 N21 N . 0.000 U89 C22 C . 0.000 U89 C23 C . 0.000 U89 C24 C . 0.000 U89 C25 C . 0.000 U89 C26 C . 0.000 U89 C27 C . 0.000 U89 C28 C . 0.000 U89 O28 O . 0.000 U89 OP4 O . 0.000 U89 P P . 0.000 U89 OP1 O . 0.000 U89 OP2 O . 0.000 U89 OP3 O . 0.000 U89 HN H . 0.000 U89 HA H . 0.000 U89 HB1 H . 0.000 U89 HB2 H . 0.000 U89 HG1 H . 0.000 U89 HG2 H . 0.000 U89 HOE H . 0.000 U89 HOT H . 0.000 U89 H11 H . 0.000 U89 H12 H . 0.000 U89 H21 H . 0.000 U89 H22 H . 0.000 U89 H31 H . 0.000 U89 H32 H . 0.000 U89 H41 H . 0.000 U89 H42 H . 0.000 U89 HN5 H . 0.000 U89 H71 H . 0.000 U89 H72 H . 0.000 U89 H81 H . 0.000 U89 H82 H . 0.000 U89 H111 H . 0.000 U89 H112 H . 0.000 U89 H121 H . 0.000 U89 H122 H . 0.000 U89 H131 H . 0.000 U89 H132 H . 0.000 U89 HN6 H . 0.000 U89 HN81 H . 0.000 U89 HN82 H . 0.000 U89 HN11 H . 0.000 U89 HN12 H . 0.000 U89 H23 H . 0.000 U89 H24 H . 0.000 U89 H26 H . 0.000 U89 H27 H . 0.000 U89 HOP2 H . 0.000 U89 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 U89 N CA single U89 N C28 single U89 N HN single U89 CA CB single U89 CA C single U89 CA HA single U89 CB CG single U89 CB HB1 single U89 CB HB2 single U89 CG CD single U89 CG HG1 single U89 CG HG2 single U89 CD OE1 single U89 CD OE2 double U89 OE1 HOE single U89 C OT1 single U89 C OT2 double U89 OT1 HOT single U89 C1 OP4 single U89 C1 C2 single U89 C1 H11 single U89 C1 H12 single U89 C2 C3 single U89 C2 H21 single U89 C2 H22 single U89 C3 C4 single U89 C3 H31 single U89 C3 H32 single U89 C4 N5 single U89 C4 H41 single U89 C4 H42 single U89 N5 C6 single U89 N5 HN5 single U89 C6 C7 single U89 C6 O6 double U89 C7 S single U89 C7 H71 single U89 C7 H72 single U89 S C8 single U89 C8 C9 single U89 C8 H81 single U89 C8 H82 single U89 C9 N10 single U89 C9 O9 double U89 N10 C11 single U89 N10 C22 single U89 C11 C12 single U89 C11 H111 single U89 C11 H112 single U89 C12 C13 single U89 C12 H121 single U89 C12 H122 single U89 C13 C14 single U89 C13 H131 single U89 C13 H132 single U89 C14 C15 single U89 C14 C20 double U89 C15 N16 single U89 C15 O15 double U89 N16 C17 single U89 N16 HN6 single U89 C17 N18 single U89 C17 N19 double U89 N18 HN81 single U89 N18 HN82 single U89 N19 C20 single U89 C20 N21 single U89 N21 HN11 single U89 N21 HN12 single U89 C22 C23 double U89 C22 C27 single U89 C23 C24 single U89 C23 H23 single U89 C24 C25 double U89 C24 H24 single U89 C25 C26 single U89 C25 C28 single U89 C26 C27 double U89 C26 H26 single U89 C27 H27 single U89 C28 O28 double U89 OP4 P single U89 P OP1 double U89 P OP2 single U89 P OP3 single U89 OP2 HOP2 single U89 OP3 HOP3 single # data_comp_UAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UAP C1 C . 0.000 UAP C2 C . 0.000 UAP C3 C . 0.000 UAP C4 C . 0.000 UAP C5 C . 0.000 UAP C6 C . 0.000 UAP O2 O . 0.000 UAP O3 O . 0.000 UAP O5 O . 0.000 UAP O61 O . 0.000 UAP O62 O . 0.000 UAP S S . 0.000 UAP O1S O . 0.000 UAP O2S O . 0.000 UAP O3S O . 0.000 UAP H11 H . 0.000 UAP H12 H . 0.000 UAP H2 H . 0.000 UAP H3 H . 0.000 UAP H4 H . 0.000 UAP HO3 H . 0.000 UAP HO6 H . 0.000 UAP 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 UAP C1 C2 single UAP C1 O5 single UAP C1 H11 single UAP C1 H12 single UAP C2 C3 single UAP C2 O2 single UAP C2 H2 single UAP C3 C4 single UAP C3 O3 single UAP C3 H3 single UAP C4 C5 double UAP C4 H4 single UAP C5 C6 single UAP C5 O5 single UAP C6 O61 double UAP C6 O62 single UAP O2 S single UAP O3 HO3 single UAP O62 HO6 single UAP S O1S double UAP S O2S double UAP S O3S single UAP O3S HOS3 single # data_comp_UC1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UC1 C2 C . 0.000 UC1 C4 C . 0.000 UC1 C5 C . 0.000 UC1 C6 C . 0.000 UC1 O7 O . 0.000 UC1 C8 C . 0.000 UC1 C9 C . 0.000 UC1 C10 C . 0.000 UC1 C11 C . 0.000 UC1 CA C . 0.000 UC1 C C . 0.000 UC1 S S . 0.000 UC1 N N . 0.000 UC1 C1 C . 0.000 UC1 C3 C . 0.000 UC1 CL CL . 0.000 UC1 OB O . 0.000 UC1 CC C . 0.000 UC1 CD C . 0.000 UC1 CE C . 0.000 UC1 CF C . 0.000 UC1 CG C . 0.000 UC1 H2 H . 0.000 UC1 H5 H . 0.000 UC1 H6 H . 0.000 UC1 H10 H . 0.000 UC1 H11 H . 0.000 UC1 HA1 H . 0.000 UC1 HA2 H . 0.000 UC1 HA3 H . 0.000 UC1 HN H . 0.000 UC1 HC1 H . 0.000 UC1 HC2 H . 0.000 UC1 HD H . 0.000 UC1 HF1 H . 0.000 UC1 HF2 H . 0.000 UC1 HF3 H . 0.000 UC1 HG1 H . 0.000 UC1 HG2 H . 0.000 UC1 HG3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UC1 C2 C1 double UC1 C2 C3 single UC1 C2 H2 single UC1 C4 C5 single UC1 C4 C3 double UC1 C4 CL single UC1 C5 C6 double UC1 C5 H5 single UC1 C6 C1 single UC1 C6 H6 single UC1 O7 C8 single UC1 O7 C11 single UC1 C8 C9 double UC1 C8 CA single UC1 C9 C10 single UC1 C9 C single UC1 C10 C11 double UC1 C10 H10 single UC1 C11 H11 single UC1 CA HA1 single UC1 CA HA2 single UC1 CA HA3 single UC1 C S double UC1 C N single UC1 N C1 single UC1 N HN single UC1 C3 OB single UC1 OB CC single UC1 CC CD single UC1 CC HC1 single UC1 CC HC2 single UC1 CD CE double UC1 CD HD single UC1 CE CF single UC1 CE CG single UC1 CF HF1 single UC1 CF HF2 single UC1 CF HF3 single UC1 CG HG1 single UC1 CG HG2 single UC1 CG HG3 single # data_comp_UC2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UC2 O7 O . 0.000 UC2 C8 C . 0.000 UC2 C9 C . 0.000 UC2 C10 C . 0.000 UC2 C11 C . 0.000 UC2 CA C . 0.000 UC2 C C . 0.000 UC2 S S . 0.000 UC2 N N . 0.000 UC2 C1 C . 0.000 UC2 C2 C . 0.000 UC2 C3 C . 0.000 UC2 C4 C . 0.000 UC2 C5 C . 0.000 UC2 C6 C . 0.000 UC2 CL CL . 0.000 UC2 CB C . 0.000 UC2 NC N . 0.000 UC2 OD O . 0.000 UC2 CE C . 0.000 UC2 CF C . 0.000 UC2 CG C . 0.000 UC2 CH C . 0.000 UC2 H10 H . 0.000 UC2 H11 H . 0.000 UC2 HA1 H . 0.000 UC2 HA2 H . 0.000 UC2 HA3 H . 0.000 UC2 HN H . 0.000 UC2 H2 H . 0.000 UC2 H5 H . 0.000 UC2 H6 H . 0.000 UC2 HB H . 0.000 UC2 HF1 H . 0.000 UC2 HF2 H . 0.000 UC2 HF3 H . 0.000 UC2 HG1 H . 0.000 UC2 HG2 H . 0.000 UC2 HG3 H . 0.000 UC2 HH1 H . 0.000 UC2 HH2 H . 0.000 UC2 HH3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UC2 O7 C8 single UC2 O7 C11 single UC2 C8 C9 double UC2 C8 CA single UC2 C9 C10 single UC2 C9 C single UC2 C10 C11 double UC2 C10 H10 single UC2 C11 H11 single UC2 CA HA1 single UC2 CA HA2 single UC2 CA HA3 single UC2 C S double UC2 C N single UC2 N C1 single UC2 N HN single UC2 C1 C2 double UC2 C1 C6 single UC2 C2 C3 single UC2 C2 H2 single UC2 C3 C4 double UC2 C3 CB single UC2 C4 C5 single UC2 C4 CL single UC2 C5 C6 double UC2 C5 H5 single UC2 C6 H6 single UC2 CB NC double UC2 CB HB single UC2 NC OD single UC2 OD CE single UC2 CE CF single UC2 CE CG single UC2 CE CH single UC2 CF HF1 single UC2 CF HF2 single UC2 CF HF3 single UC2 CG HG1 single UC2 CG HG2 single UC2 CG HG3 single UC2 CH HH1 single UC2 CH HH2 single UC2 CH HH3 single # data_comp_UC3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UC3 C C . 0.000 UC3 S S . 0.000 UC3 N N . 0.000 UC3 C1 C . 0.000 UC3 C2 C . 0.000 UC3 C3 C . 0.000 UC3 C4 C . 0.000 UC3 CL4 CL . 0.000 UC3 C5 C . 0.000 UC3 C6 C . 0.000 UC3 CA C . 0.000 UC3 OB O . 0.000 UC3 OA O . 0.000 UC3 CC C . 0.000 UC3 CD C . 0.000 UC3 CE C . 0.000 UC3 OF O . 0.000 UC3 CG C . 0.000 UC3 CH C . 0.000 UC3 CI C . 0.000 UC3 H2 H . 0.000 UC3 H5 H . 0.000 UC3 H6 H . 0.000 UC3 HN H . 0.000 UC3 HC H . 0.000 UC3 HD1 H . 0.000 UC3 HD2 H . 0.000 UC3 HD3 H . 0.000 UC3 HE1 H . 0.000 UC3 HE2 H . 0.000 UC3 HE3 H . 0.000 UC3 HG H . 0.000 UC3 HH1 H . 0.000 UC3 HH2 H . 0.000 UC3 HH3 H . 0.000 UC3 HI1 H . 0.000 UC3 HI2 H . 0.000 UC3 HI3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UC3 C S double UC3 C N single UC3 C OF single UC3 N C1 single UC3 N HN single UC3 C1 C2 double UC3 C1 C6 single UC3 C2 C3 single UC3 C2 H2 single UC3 C3 C4 double UC3 C3 CA single UC3 C4 CL4 single UC3 C4 C5 single UC3 C5 C6 double UC3 C5 H5 single UC3 C6 H6 single UC3 CA OB single UC3 CA OA double UC3 OB CC single UC3 CC CD single UC3 CC CE single UC3 CC HC single UC3 CD HD1 single UC3 CD HD2 single UC3 CD HD3 single UC3 CE HE1 single UC3 CE HE2 single UC3 CE HE3 single UC3 OF CG single UC3 CG CH single UC3 CG CI single UC3 CG HG single UC3 CH HH1 single UC3 CH HH2 single UC3 CH HH3 single UC3 CI HI1 single UC3 CI HI2 single UC3 CI HI3 single # data_comp_UC4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UC4 CL CL . 0.000 UC4 C1 C . 0.000 UC4 C2 C . 0.000 UC4 C3 C . 0.000 UC4 C4 C . 0.000 UC4 C5 C . 0.000 UC4 C6 C . 0.000 UC4 O7 O . 0.000 UC4 C7 C . 0.000 UC4 O8 O . 0.000 UC4 C8 C . 0.000 UC4 C9 C . 0.000 UC4 C10 C . 0.000 UC4 OA O . 0.000 UC4 CB C . 0.000 UC4 CC C . 0.000 UC4 S S . 0.000 UC4 CD C . 0.000 UC4 CE C . 0.000 UC4 CF C . 0.000 UC4 OG O . 0.000 UC4 CG C . 0.000 UC4 N N . 0.000 UC4 H3 H . 0.000 UC4 H4 H . 0.000 UC4 H6 H . 0.000 UC4 H8 H . 0.000 UC4 H91 H . 0.000 UC4 H92 H . 0.000 UC4 H93 H . 0.000 UC4 H101 H . 0.000 UC4 H102 H . 0.000 UC4 H103 H . 0.000 UC4 HD1 H . 0.000 UC4 HD2 H . 0.000 UC4 HE1 H . 0.000 UC4 HE2 H . 0.000 UC4 HF1 H . 0.000 UC4 HF2 H . 0.000 UC4 HF3 H . 0.000 UC4 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 UC4 CL C2 single UC4 C1 C2 double UC4 C1 C6 single UC4 C1 C7 single UC4 C2 C3 single UC4 C3 C4 double UC4 C3 H3 single UC4 C4 C5 single UC4 C4 H4 single UC4 C5 C6 double UC4 C5 N single UC4 C6 H6 single UC4 O7 C7 double UC4 C7 O8 single UC4 O8 C8 single UC4 C8 C9 single UC4 C8 C10 single UC4 C8 H8 single UC4 C9 H91 single UC4 C9 H92 single UC4 C9 H93 single UC4 C10 H101 single UC4 C10 H102 single UC4 C10 H103 single UC4 OA CB single UC4 OA CE single UC4 CB CC double UC4 CB CF single UC4 CC S single UC4 CC CG single UC4 S CD single UC4 CD CE single UC4 CD HD1 single UC4 CD HD2 single UC4 CE HE1 single UC4 CE HE2 single UC4 CF HF1 single UC4 CF HF2 single UC4 CF HF3 single UC4 OG CG double UC4 CG N single UC4 N HN single # data_comp_UD1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UD1 'C1'' C . 0.000 UD1 'C2'' C . 0.000 UD1 'C3'' C . 0.000 UD1 'C4'' C . 0.000 UD1 'C5'' C . 0.000 UD1 'C6'' C . 0.000 UD1 'C7'' C . 0.000 UD1 'C8'' C . 0.000 UD1 'N2'' N . 0.000 UD1 'O1'' O . 0.000 UD1 'O3'' O . 0.000 UD1 'O4'' O . 0.000 UD1 'O5'' O . 0.000 UD1 'O6'' O . 0.000 UD1 'O7'' O . 0.000 UD1 N1 N . 0.000 UD1 C2 C . 0.000 UD1 N3 N . 0.000 UD1 C4 C . 0.000 UD1 C5 C . 0.000 UD1 C6 C . 0.000 UD1 O2 O . 0.000 UD1 O4 O . 0.000 UD1 C1* C . 0.000 UD1 C2* C . 0.000 UD1 O2* O . 0.000 UD1 C3* C . 0.000 UD1 C4* C . 0.000 UD1 O4* O . 0.000 UD1 O3* O . 0.000 UD1 C5* C . 0.000 UD1 O5* O . 0.000 UD1 PA P . 0.000 UD1 O1A O . 0.000 UD1 O2A O . 0.000 UD1 O3A O . 0.000 UD1 PB P . 0.000 UD1 O1B O . 0.000 UD1 O2B O . 0.000 UD1 'H1'' H . 0.000 UD1 'H2'' H . 0.000 UD1 'H3'' H . 0.000 UD1 'H4'' H . 0.000 UD1 'H5'' H . 0.000 UD1 'H6'1' H . 0.000 UD1 'H6'2' H . 0.000 UD1 'H8'1' H . 0.000 UD1 'H8'2' H . 0.000 UD1 'H8'3' H . 0.000 UD1 'HN2'' H . 0.000 UD1 'HO4'' H . 0.000 UD1 'HO3'' H . 0.000 UD1 'HO6'' H . 0.000 UD1 HN3 H . 0.000 UD1 H5 H . 0.000 UD1 H6 H . 0.000 UD1 H1* H . 0.000 UD1 H2* H . 0.000 UD1 HO2* H . 0.000 UD1 H3* H . 0.000 UD1 HO3* H . 0.000 UD1 H4* H . 0.000 UD1 H5*1 H . 0.000 UD1 H5*2 H . 0.000 UD1 HOA2 H . 0.000 UD1 HOB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UD1 'C1'' 'C2'' single UD1 'C1'' 'O5'' single UD1 'C1'' 'O1'' single UD1 'C1'' 'H1'' single UD1 'C2'' 'C3'' single UD1 'C2'' 'N2'' single UD1 'C2'' 'H2'' single UD1 'C3'' 'C4'' single UD1 'C3'' 'O3'' single UD1 'C3'' 'H3'' single UD1 'C4'' 'C5'' single UD1 'C4'' 'O4'' single UD1 'C4'' 'H4'' single UD1 'C5'' 'C6'' single UD1 'C5'' 'O5'' single UD1 'C5'' 'H5'' single UD1 'C6'' 'O6'' single UD1 'C6'' 'H6'1' single UD1 'C6'' 'H6'2' single UD1 'C7'' 'C8'' single UD1 'C7'' 'N2'' single UD1 'C7'' 'O7'' double UD1 'C8'' 'H8'1' single UD1 'C8'' 'H8'2' single UD1 'C8'' 'H8'3' single UD1 'N2'' 'HN2'' single UD1 'O1'' PB single UD1 'O3'' 'HO3'' single UD1 'O4'' 'HO4'' single UD1 'O6'' 'HO6'' single UD1 N1 C2 single UD1 N1 C6 single UD1 N1 C1* single UD1 C2 N3 single UD1 C2 O2 double UD1 N3 C4 single UD1 N3 HN3 single UD1 C4 C5 single UD1 C4 O4 double UD1 C5 C6 double UD1 C5 H5 single UD1 C6 H6 single UD1 C1* C2* single UD1 C1* O4* single UD1 C1* H1* single UD1 C2* C3* single UD1 C2* O2* single UD1 C2* H2* single UD1 O2* HO2* single UD1 C3* C4* single UD1 C3* O3* single UD1 C3* H3* single UD1 C4* O4* single UD1 C4* C5* single UD1 C4* H4* single UD1 O3* HO3* single UD1 C5* O5* single UD1 C5* H5*1 single UD1 C5* H5*2 single UD1 O5* PA single UD1 PA O1A double UD1 PA O2A single UD1 PA O3A single UD1 O2A HOA2 single UD1 O3A PB single UD1 PB O1B double UD1 PB O2B single UD1 O2B HOB2 single # data_comp_UFG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UFG N1 N . 0.000 UFG C2 C . 0.000 UFG N3 N . 0.000 UFG C4 C . 0.000 UFG C5 C . 0.000 UFG C6 C . 0.000 UFG O2 O . 0.000 UFG O4 O . 0.000 UFG C1* C . 0.000 UFG C2* C . 0.000 UFG O2* O . 0.000 UFG C3* C . 0.000 UFG C4* C . 0.000 UFG O4* O . 0.000 UFG O3* O . 0.000 UFG C5* C . 0.000 UFG O5* O . 0.000 UFG PA P . 0.000 UFG O1A O . 0.000 UFG O2A O . 0.000 UFG O3A O . 0.000 UFG PB P . 0.000 UFG O1B O . 0.000 UFG O2B O . 0.000 UFG O3B O . 0.000 UFG 'C1'' C . 0.000 UFG 'C2'' C . 0.000 UFG 'C3'' C . 0.000 UFG 'C4'' C . 0.000 UFG 'C5'' C . 0.000 UFG 'C6'' C . 0.000 UFG 'O2'' O . 0.000 UFG 'O3'' O . 0.000 UFG 'O5'' O . 0.000 UFG 'O6'' O . 0.000 UFG 'F4'' F . 0.000 UFG HN3 H . 0.000 UFG H5 H . 0.000 UFG H6 H . 0.000 UFG H1* H . 0.000 UFG H2* H . 0.000 UFG HO2* H . 0.000 UFG H3* H . 0.000 UFG HO3* H . 0.000 UFG H4* H . 0.000 UFG H5*1 H . 0.000 UFG H5*2 H . 0.000 UFG HOA2 H . 0.000 UFG HOB2 H . 0.000 UFG 'H1'' H . 0.000 UFG 'H2'' H . 0.000 UFG 'H3'' H . 0.000 UFG 'H4'' H . 0.000 UFG 'H5'' H . 0.000 UFG 'H6'1' H . 0.000 UFG 'H6'2' H . 0.000 UFG 'HO2'' H . 0.000 UFG 'HO3'' H . 0.000 UFG '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 UFG N1 C2 single UFG N1 C6 single UFG N1 C1* single UFG C2 N3 single UFG C2 O2 double UFG N3 C4 single UFG N3 HN3 single UFG C4 C5 single UFG C4 O4 double UFG C5 C6 double UFG C5 H5 single UFG C6 H6 single UFG C1* C2* single UFG C1* O4* single UFG C1* H1* single UFG C2* C3* single UFG C2* O2* single UFG C2* H2* single UFG O2* HO2* single UFG C3* C4* single UFG C3* O3* single UFG C3* H3* single UFG C4* O4* single UFG C4* C5* single UFG C4* H4* single UFG O3* HO3* single UFG C5* O5* single UFG C5* H5*1 single UFG C5* H5*2 single UFG O5* PA single UFG PA O1A double UFG PA O2A single UFG PA O3A single UFG O2A HOA2 single UFG O3A PB single UFG PB O1B double UFG PB O2B single UFG PB O3B single UFG O2B HOB2 single UFG O3B 'C1'' single UFG 'C1'' 'C2'' single UFG 'C1'' 'O5'' single UFG 'C1'' 'H1'' single UFG 'C2'' 'C3'' single UFG 'C2'' 'O2'' single UFG 'C2'' 'H2'' single UFG 'C3'' 'C4'' single UFG 'C3'' 'O3'' single UFG 'C3'' 'H3'' single UFG 'C4'' 'C5'' single UFG 'C4'' 'F4'' single UFG 'C4'' 'H4'' single UFG 'C5'' 'C6'' single UFG 'C5'' 'O5'' single UFG 'C5'' 'H5'' single UFG 'C6'' 'O6'' single UFG 'C6'' 'H6'1' single UFG 'C6'' 'H6'2' single UFG 'O2'' 'HO2'' single UFG 'O3'' 'HO3'' single UFG 'O6'' 'HO6'' single # data_comp_UFM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UFM N1 N . 0.000 UFM C2 C . 0.000 UFM N3 N . 0.000 UFM C4 C . 0.000 UFM C5 C . 0.000 UFM C6 C . 0.000 UFM O2 O . 0.000 UFM O4 O . 0.000 UFM C1* C . 0.000 UFM C2* C . 0.000 UFM O2* O . 0.000 UFM C3* C . 0.000 UFM C4* C . 0.000 UFM O4* O . 0.000 UFM O3* O . 0.000 UFM C5* C . 0.000 UFM O5* O . 0.000 UFM PA P . 0.000 UFM O1A O . 0.000 UFM O2A O . 0.000 UFM O3A O . 0.000 UFM PB P . 0.000 UFM O1B O . 0.000 UFM O2B O . 0.000 UFM O3B O . 0.000 UFM 'C1'' C . 0.000 UFM 'C2'' C . 0.000 UFM 'C3'' C . 0.000 UFM 'C4'' C . 0.000 UFM 'C5'' C . 0.000 UFM 'C6'' C . 0.000 UFM 'O2'' O . 0.000 UFM 'O3'' O . 0.000 UFM 'O4'' O . 0.000 UFM 'O5'' O . 0.000 UFM 'O6'' O . 0.000 UFM HN3 H . 0.000 UFM H5 H . 0.000 UFM H6 H . 0.000 UFM H1* H . 0.000 UFM H2* H . 0.000 UFM HO2* H . 0.000 UFM H3* H . 0.000 UFM HO3* H . 0.000 UFM H4* H . 0.000 UFM H5*1 H . 0.000 UFM H5*2 H . 0.000 UFM HOA2 H . 0.000 UFM HOB2 H . 0.000 UFM 'H1'' H . 0.000 UFM 'H2'' H . 0.000 UFM 'H3'' H . 0.000 UFM 'H4'' H . 0.000 UFM 'H5'' H . 0.000 UFM 'H6'1' H . 0.000 UFM 'H6'2' H . 0.000 UFM 'HO2'' H . 0.000 UFM 'HO3'' H . 0.000 UFM 'HO4'' H . 0.000 UFM '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 UFM N1 C2 single UFM N1 C6 single UFM N1 C1* single UFM C2 N3 single UFM C2 O2 double UFM N3 C4 single UFM N3 HN3 single UFM C4 C5 single UFM C4 O4 double UFM C5 C6 double UFM C5 H5 single UFM C6 H6 single UFM C1* C2* single UFM C1* O4* single UFM C1* H1* single UFM C2* C3* single UFM C2* O2* single UFM C2* H2* single UFM O2* HO2* single UFM C3* C4* single UFM C3* O3* single UFM C3* H3* single UFM C4* O4* single UFM C4* C5* single UFM C4* H4* single UFM O3* HO3* single UFM C5* O5* single UFM C5* H5*1 single UFM C5* H5*2 single UFM O5* PA single UFM PA O1A double UFM PA O2A single UFM PA O3A single UFM O2A HOA2 single UFM O3A PB single UFM PB O1B double UFM PB O2B single UFM PB O3B single UFM O2B HOB2 single UFM O3B 'C1'' single UFM 'C1'' 'C2'' single UFM 'C1'' 'O5'' single UFM 'C1'' 'H1'' single UFM 'C2'' 'C3'' single UFM 'C2'' 'O2'' single UFM 'C2'' 'H2'' single UFM 'C3'' 'C4'' single UFM 'C3'' 'O3'' single UFM 'C3'' 'H3'' single UFM 'C4'' 'C5'' single UFM 'C4'' 'O4'' single UFM 'C4'' 'H4'' single UFM 'C5'' 'C6'' single UFM 'C5'' 'O5'' single UFM 'C5'' 'H5'' single UFM 'C6'' 'O6'' single UFM 'C6'' 'H6'1' single UFM 'C6'' 'H6'2' single UFM 'O2'' 'HO2'' single UFM 'O3'' 'HO3'' single UFM 'O4'' 'HO4'' single UFM 'O6'' 'HO6'' single # data_comp_UIN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UIN CA C . 0.000 UIN CA2 C . 0.000 UIN OA2 O . 0.000 UIN OA3 O . 0.000 UIN CA4 C . 0.000 UIN CA5 C . 0.000 UIN CA6 C . 0.000 UIN OA6 O . 0.000 UIN CB1 C . 0.000 UIN CB2 C . 0.000 UIN CB3 C . 0.000 UIN CB4 C . 0.000 UIN CB5 C . 0.000 UIN CB6 C . 0.000 UIN CG1 C . 0.000 UIN CG2 C . 0.000 UIN CG3 C . 0.000 UIN CD1 C . 0.000 UIN CD2 C . 0.000 UIN CD3 C . 0.000 UIN CD4 C . 0.000 UIN CD5 C . 0.000 UIN CD6 C . 0.000 UIN HO6 H . 0.000 UIN HB2 H . 0.000 UIN HB3 H . 0.000 UIN HB4 H . 0.000 UIN HB5 H . 0.000 UIN HB6 H . 0.000 UIN HG1 H . 0.000 UIN HG21 H . 0.000 UIN HG22 H . 0.000 UIN HG31 H . 0.000 UIN HG32 H . 0.000 UIN HG33 H . 0.000 UIN HD11 H . 0.000 UIN HD12 H . 0.000 UIN HD21 H . 0.000 UIN HD22 H . 0.000 UIN HD31 H . 0.000 UIN HD32 H . 0.000 UIN HD41 H . 0.000 UIN HD42 H . 0.000 UIN HD51 H . 0.000 UIN HD52 H . 0.000 UIN HD61 H . 0.000 UIN HD62 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UIN CA CA2 single UIN CA CA6 double UIN CA CG1 single UIN CA2 OA2 double UIN CA2 OA3 single UIN OA3 CA4 single UIN CA4 CA5 double UIN CA4 CD1 single UIN CA5 CA6 single UIN CA5 CD6 single UIN CA6 OA6 single UIN OA6 HO6 single UIN CB1 CB2 double UIN CB1 CB6 single UIN CB1 CG1 single UIN CB2 CB3 single UIN CB2 HB2 single UIN CB3 CB4 double UIN CB3 HB3 single UIN CB4 CB5 single UIN CB4 HB4 single UIN CB5 CB6 double UIN CB5 HB5 single UIN CB6 HB6 single UIN CG1 CG2 single UIN CG1 HG1 single UIN CG2 CG3 single UIN CG2 HG21 single UIN CG2 HG22 single UIN CG3 HG31 single UIN CG3 HG32 single UIN CG3 HG33 single UIN CD1 CD2 single UIN CD1 HD11 single UIN CD1 HD12 single UIN CD2 CD3 single UIN CD2 HD21 single UIN CD2 HD22 single UIN CD3 CD4 single UIN CD3 HD31 single UIN CD3 HD32 single UIN CD4 CD5 single UIN CD4 HD41 single UIN CD4 HD42 single UIN CD5 CD6 single UIN CD5 HD51 single UIN CD5 HD52 single UIN CD6 HD61 single UIN CD6 HD62 single # data_comp_UKC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UKC C1 C . 0.000 UKC O O . 0.000 UKC C C . 0.000 UKC C2 C . 0.000 UKC C3 C . 0.000 UKC C4 C . 0.000 UKC N1 N . 0.000 UKC C5 C . 0.000 UKC C6 C . 0.000 UKC C7 C . 0.000 UKC N4 N . 0.000 UKC C8 C . 0.000 UKC C9 C . 0.000 UKC C10 C . 0.000 UKC C11 C . 0.000 UKC C12 C . 0.000 UKC N2 N . 0.000 UKC C13 C . 0.000 UKC N3 N . 0.000 UKC C14 C . 0.000 UKC N N . 0.000 UKC C15 C . 0.000 UKC C16 C . 0.000 UKC H1 H . 0.000 UKC H2 H . 0.000 UKC H3 H . 0.000 UKC H_2 H . 0.000 UKC H_3 H . 0.000 UKC H61 H . 0.000 UKC H62 H . 0.000 UKC H63 H . 0.000 UKC H7 H . 0.000 UKC H10 H . 0.000 UKC H11 H . 0.000 UKC H12 H . 0.000 UKC H151 H . 0.000 UKC H152 H . 0.000 UKC H161 H . 0.000 UKC H162 H . 0.000 UKC 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 UKC C1 C2 single UKC C1 N double UKC C1 O single UKC O C single UKC C H1 single UKC C H2 single UKC C H3 single UKC C2 C3 double UKC C2 H_2 single UKC C3 C4 single UKC C3 H_3 single UKC C4 N1 single UKC C4 C14 double UKC N1 C5 single UKC N1 C8 single UKC C5 C6 single UKC C5 C7 double UKC C6 H61 single UKC C6 H62 single UKC C6 H63 single UKC C7 N4 single UKC C7 H7 single UKC N4 C8 double UKC C8 C9 single UKC C9 C10 single UKC C9 C13 double UKC C10 C11 double UKC C10 H10 single UKC C11 C12 single UKC C11 H11 single UKC C12 N2 double UKC C12 H12 single UKC N2 C13 single UKC C13 N3 single UKC N3 C14 single UKC N3 C15 single UKC C14 N single UKC C15 C16 single UKC C15 H151 single UKC C15 H152 single UKC C16 H161 single UKC C16 H162 single UKC C16 H163 single # data_comp_UM3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UM3 N1 N . 0.000 UM3 C2 C . 0.000 UM3 N3 N . 0.000 UM3 C4 C . 0.000 UM3 C5 C . 0.000 UM3 C6 C . 0.000 UM3 O2 O . 0.000 UM3 O4 O . 0.000 UM3 C1* C . 0.000 UM3 C2* C . 0.000 UM3 C3* C . 0.000 UM3 C4* C . 0.000 UM3 O3* O . 0.000 UM3 O4* O . 0.000 UM3 C5* C . 0.000 UM3 O5* O . 0.000 UM3 P P . 0.000 UM3 O1P O . 0.000 UM3 O2P O . 0.000 UM3 O3P O . 0.000 UM3 HN3 H . 0.000 UM3 H5 H . 0.000 UM3 H6 H . 0.000 UM3 H1* H . 0.000 UM3 H2*1 H . 0.000 UM3 H2*2 H . 0.000 UM3 H3* H . 0.000 UM3 HO5* H . 0.000 UM3 H4* H . 0.000 UM3 H5*1 H . 0.000 UM3 H5*2 H . 0.000 UM3 HOP2 H . 0.000 UM3 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 UM3 N1 C2 single UM3 N1 C6 single UM3 N1 C1* single UM3 C2 N3 single UM3 C2 O2 double UM3 N3 C4 single UM3 N3 HN3 single UM3 C4 C5 single UM3 C4 O4 double UM3 C5 C6 double UM3 C5 H5 single UM3 C6 H6 single UM3 C1* C2* single UM3 C1* O4* single UM3 C1* H1* single UM3 C2* C3* single UM3 C2* H2*1 single UM3 C2* H2*2 single UM3 C3* C4* single UM3 C3* O3* single UM3 C3* H3* single UM3 C4* O4* single UM3 C4* C5* single UM3 C4* H4* single UM3 O3* P single UM3 C5* O5* single UM3 C5* H5*1 single UM3 C5* H5*2 single UM3 O5* HO5* single UM3 P O1P double UM3 P O2P single UM3 P O3P single UM3 O2P HOP2 single UM3 O3P HOP3 single # data_comp_UMA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UMA N1 N . 0.000 UMA C2 C . 0.000 UMA N3 N . 0.000 UMA C4 C . 0.000 UMA C5 C . 0.000 UMA C6 C . 0.000 UMA O2 O . 0.000 UMA O4 O . 0.000 UMA C1* C . 0.000 UMA C2* C . 0.000 UMA O2* O . 0.000 UMA C3* C . 0.000 UMA C4* C . 0.000 UMA O4* O . 0.000 UMA O3* O . 0.000 UMA C5* C . 0.000 UMA O5* O . 0.000 UMA PA P . 0.000 UMA O1A O . 0.000 UMA O2A O . 0.000 UMA O3A O . 0.000 UMA PB P . 0.000 UMA O1B O . 0.000 UMA O2B O . 0.000 UMA 'O1'' O . 0.000 UMA 'C1'' C . 0.000 UMA 'C2'' C . 0.000 UMA 'N2'' N . 0.000 UMA 'C7'' C . 0.000 UMA 'O7'' O . 0.000 UMA 'C8'' C . 0.000 UMA 'C3'' C . 0.000 UMA 'O3'' O . 0.000 UMA 'C4'' C . 0.000 UMA 'O4'' O . 0.000 UMA 'C5'' C . 0.000 UMA 'O5'' O . 0.000 UMA 'C6'' C . 0.000 UMA 'O6'' O . 0.000 UMA C18 C . 0.000 UMA C19 C . 0.000 UMA O18 O . 0.000 UMA C20 C . 0.000 UMA N4 N . 0.000 UMA C21 C . 0.000 UMA C22 C . 0.000 UMA O19 O . 0.000 UMA O20 O . 0.000 UMA C23 C . 0.000 UMA HN3 H . 0.000 UMA H5 H . 0.000 UMA H6 H . 0.000 UMA H1* H . 0.000 UMA H2* H . 0.000 UMA HO2* H . 0.000 UMA H3* H . 0.000 UMA HO3* H . 0.000 UMA H4* H . 0.000 UMA H5*1 H . 0.000 UMA H5*2 H . 0.000 UMA HOA2 H . 0.000 UMA HOB2 H . 0.000 UMA 'H1'' H . 0.000 UMA 'H2'' H . 0.000 UMA HN2 H . 0.000 UMA 'H8'1' H . 0.000 UMA 'H8'2' H . 0.000 UMA 'H8'3' H . 0.000 UMA 'H3'' H . 0.000 UMA 'H4'' H . 0.000 UMA HO4 H . 0.000 UMA 'H5'' H . 0.000 UMA 'H6'1' H . 0.000 UMA 'H6'2' H . 0.000 UMA HO6 H . 0.000 UMA H18 H . 0.000 UMA H201 H . 0.000 UMA H202 H . 0.000 UMA H203 H . 0.000 UMA HN4 H . 0.000 UMA H21 H . 0.000 UMA HO2 H . 0.000 UMA H231 H . 0.000 UMA H232 H . 0.000 UMA H233 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UMA N1 C2 single UMA N1 C6 single UMA N1 C1* single UMA C2 N3 single UMA C2 O2 double UMA N3 C4 single UMA N3 HN3 single UMA C4 C5 single UMA C4 O4 double UMA C5 C6 double UMA C5 H5 single UMA C6 H6 single UMA C1* C2* single UMA C1* O4* single UMA C1* H1* single UMA C2* C3* single UMA C2* O2* single UMA C2* H2* single UMA O2* HO2* single UMA C3* C4* single UMA C3* O3* single UMA C3* H3* single UMA C4* O4* single UMA C4* C5* single UMA C4* H4* single UMA O3* HO3* single UMA C5* O5* single UMA C5* H5*1 single UMA C5* H5*2 single UMA O5* PA single UMA PA O1A double UMA PA O2A single UMA PA O3A single UMA O2A HOA2 single UMA O3A PB single UMA PB O1B double UMA PB O2B single UMA PB 'O1'' single UMA O2B HOB2 single UMA 'O1'' 'C1'' single UMA 'C1'' 'C2'' single UMA 'C1'' 'O5'' single UMA 'C1'' 'H1'' single UMA 'C2'' 'C3'' single UMA 'C2'' 'N2'' single UMA 'C2'' 'H2'' single UMA 'N2'' 'C7'' single UMA 'N2'' HN2 single UMA 'C7'' 'O7'' double UMA 'C7'' 'C8'' single UMA 'C8'' 'H8'1' single UMA 'C8'' 'H8'2' single UMA 'C8'' 'H8'3' single UMA 'C3'' 'C4'' single UMA 'C3'' 'O3'' single UMA 'C3'' 'H3'' single UMA 'O3'' C18 single UMA 'C4'' 'C5'' single UMA 'C4'' 'O4'' single UMA 'C4'' 'H4'' single UMA 'O4'' HO4 single UMA 'C5'' 'O5'' single UMA 'C5'' 'C6'' single UMA 'C5'' 'H5'' single UMA 'C6'' 'O6'' single UMA 'C6'' 'H6'1' single UMA 'C6'' 'H6'2' single UMA 'O6'' HO6 single UMA C18 C19 single UMA C18 C20 single UMA C18 H18 single UMA C19 N4 single UMA C19 O18 double UMA C20 H201 single UMA C20 H202 single UMA C20 H203 single UMA N4 C21 single UMA N4 HN4 single UMA C21 C22 single UMA C21 C23 single UMA C21 H21 single UMA C22 O19 double UMA C22 O20 single UMA O20 HO2 single UMA C23 H231 single UMA C23 H232 single UMA C23 H233 single # data_comp_UMG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UMG O1 O . 0.000 UMG C2 C . 0.000 UMG O2 O . 0.000 UMG C3 C . 0.000 UMG C4 C . 0.000 UMG C5 C . 0.000 UMG C6 C . 0.000 UMG C7 C . 0.000 UMG C8 C . 0.000 UMG C1 C . 0.000 UMG C9 C . 0.000 UMG C10 C . 0.000 UMG O3 O . 0.000 UMG C11 C . 0.000 UMG C12 C . 0.000 UMG C13 C . 0.000 UMG C14 C . 0.000 UMG C15 C . 0.000 UMG O4 O . 0.000 UMG N1 N . 0.000 UMG C16 C . 0.000 UMG O5 O . 0.000 UMG C17 C . 0.000 UMG O6 O . 0.000 UMG C18 C . 0.000 UMG O7 O . 0.000 UMG O8 O . 0.000 UMG C19 C . 0.000 UMG C20 C . 0.000 UMG C21 C . 0.000 UMG C22 C . 0.000 UMG C23 C . 0.000 UMG O9 O . 0.000 UMG N2 N . 0.000 UMG O10 O . 0.000 UMG C24 C . 0.000 UMG O11 O . 0.000 UMG C25 C . 0.000 UMG O12 O . 0.000 UMG C26 C . 0.000 UMG O13 O . 0.000 UMG C27 C . 0.000 UMG C28 C . 0.000 UMG C29 C . 0.000 UMG C30 C . 0.000 UMG C31 C . 0.000 UMG O14 O . 0.000 UMG N3 N . 0.000 UMG O15 O . 0.000 UMG C32 C . 0.000 UMG O16 O . 0.000 UMG O17 O . 0.000 UMG C33 C . 0.000 UMG O18 O . 0.000 UMG C34 C . 0.000 UMG H2 H . 0.000 UMG H3 H . 0.000 UMG H5 H . 0.000 UMG H7 H . 0.000 UMG H101 H . 0.000 UMG H102 H . 0.000 UMG H103 H . 0.000 UMG H11 H . 0.000 UMG H12 H . 0.000 UMG H13 H . 0.000 UMG H14 H . 0.000 UMG H15 H . 0.000 UMG HN1 H . 0.000 UMG H161 H . 0.000 UMG H162 H . 0.000 UMG HO5 H . 0.000 UMG H181 H . 0.000 UMG H182 H . 0.000 UMG H183 H . 0.000 UMG HO8 H . 0.000 UMG H19 H . 0.000 UMG H20 H . 0.000 UMG H21 H . 0.000 UMG H22 H . 0.000 UMG H23 H . 0.000 UMG HN2 H . 0.000 UMG H241 H . 0.000 UMG H242 H . 0.000 UMG HOB H . 0.000 UMG H261 H . 0.000 UMG H262 H . 0.000 UMG H263 H . 0.000 UMG HOD H . 0.000 UMG H27 H . 0.000 UMG H28 H . 0.000 UMG H29 H . 0.000 UMG H30 H . 0.000 UMG H31 H . 0.000 UMG HN3 H . 0.000 UMG HOF H . 0.000 UMG H321 H . 0.000 UMG H322 H . 0.000 UMG HOG H . 0.000 UMG HOH H . 0.000 UMG H341 H . 0.000 UMG H342 H . 0.000 UMG H343 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UMG O1 C6 single UMG O1 C9 single UMG C2 C3 double UMG C2 C1 single UMG C2 H2 single UMG O2 C9 double UMG C3 C4 single UMG C3 H3 single UMG C4 C5 double UMG C4 O3 single UMG C5 C6 single UMG C5 H5 single UMG C6 C1 double UMG C7 C8 double UMG C7 C9 single UMG C7 H7 single UMG C8 C1 single UMG C8 C10 single UMG C10 H101 single UMG C10 H102 single UMG C10 H103 single UMG O3 C11 single UMG C11 C12 single UMG C11 O4 single UMG C11 H11 single UMG C12 C13 single UMG C12 N1 single UMG C12 H12 single UMG C13 C14 single UMG C13 O8 single UMG C13 H13 single UMG C14 C15 single UMG C14 O7 single UMG C14 H14 single UMG C15 O4 single UMG C15 C16 single UMG C15 H15 single UMG N1 C17 single UMG N1 HN1 single UMG C16 O5 single UMG C16 H161 single UMG C16 H162 single UMG O5 HO5 single UMG C17 O6 double UMG C17 C18 single UMG C18 H181 single UMG C18 H182 single UMG C18 H183 single UMG O7 C19 single UMG O8 HO8 single UMG C19 C20 single UMG C19 O9 single UMG C19 H19 single UMG C20 C21 single UMG C20 N2 single UMG C20 H20 single UMG C21 C22 single UMG C21 O13 single UMG C21 H21 single UMG C22 C23 single UMG C22 O10 single UMG C22 H22 single UMG C23 O9 single UMG C23 C24 single UMG C23 H23 single UMG N2 C25 single UMG N2 HN2 single UMG O10 C27 single UMG C24 O11 single UMG C24 H241 single UMG C24 H242 single UMG O11 HOB single UMG C25 O12 double UMG C25 C26 single UMG C26 H261 single UMG C26 H262 single UMG C26 H263 single UMG O13 HOD single UMG C27 C28 single UMG C27 O14 single UMG C27 H27 single UMG C28 C29 single UMG C28 N3 single UMG C28 H28 single UMG C29 C30 single UMG C29 O17 single UMG C29 H29 single UMG C30 C31 single UMG C30 O15 single UMG C30 H30 single UMG C31 O14 single UMG C31 C32 single UMG C31 H31 single UMG N3 C33 single UMG N3 HN3 single UMG O15 HOF single UMG C32 O16 single UMG C32 H321 single UMG C32 H322 single UMG O16 HOG single UMG O17 HOH single UMG C33 O18 double UMG C33 C34 single UMG C34 H341 single UMG C34 H342 single UMG C34 H343 single # data_comp_UND # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UND C1 C . 0.000 UND C2 C . 0.000 UND C3 C . 0.000 UND C4 C . 0.000 UND C5 C . 0.000 UND C6 C . 0.000 UND C7 C . 0.000 UND C8 C . 0.000 UND C9 C . 0.000 UND C10 C . 0.000 UND C11 C . 0.000 UND H11 H . 0.000 UND H12 H . 0.000 UND H13 H . 0.000 UND H21 H . 0.000 UND H22 H . 0.000 UND H31 H . 0.000 UND H32 H . 0.000 UND H41 H . 0.000 UND H42 H . 0.000 UND H51 H . 0.000 UND H52 H . 0.000 UND H61 H . 0.000 UND H62 H . 0.000 UND H71 H . 0.000 UND H72 H . 0.000 UND H81 H . 0.000 UND H82 H . 0.000 UND H91 H . 0.000 UND H92 H . 0.000 UND H101 H . 0.000 UND H102 H . 0.000 UND H111 H . 0.000 UND H112 H . 0.000 UND 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 UND C1 C2 single UND C1 H11 single UND C1 H12 single UND C1 H13 single UND C2 C3 single UND C2 H21 single UND C2 H22 single UND C3 C4 single UND C3 H31 single UND C3 H32 single UND C4 C5 single UND C4 H41 single UND C4 H42 single UND C5 C6 single UND C5 H51 single UND C5 H52 single UND C6 C7 single UND C6 H61 single UND C6 H62 single UND C7 C8 single UND C7 H71 single UND C7 H72 single UND C8 C9 single UND C8 H81 single UND C8 H82 single UND C9 C10 single UND C9 H91 single UND C9 H92 single UND C10 C11 single UND C10 H101 single UND C10 H102 single UND C11 H111 single UND C11 H112 single UND C11 H113 single # data_comp_UNI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UNI CA C . 0.000 UNI CA2 C . 0.000 UNI OA2 O . 0.000 UNI OA3 O . 0.000 UNI CA4 C . 0.000 UNI CA5 C . 0.000 UNI CA6 C . 0.000 UNI OA6 O . 0.000 UNI CB1 C . 0.000 UNI CB2 C . 0.000 UNI CB3 C . 0.000 UNI CB4 C . 0.000 UNI CB5 C . 0.000 UNI CB6 C . 0.000 UNI CG1 C . 0.000 UNI CG2 C . 0.000 UNI CG3 C . 0.000 UNI CG4 C . 0.000 UNI CD1 C . 0.000 UNI CD2 C . 0.000 UNI CD3 C . 0.000 UNI CD4 C . 0.000 UNI CD5 C . 0.000 UNI CD6 C . 0.000 UNI N N . 0.000 UNI S S . 0.000 UNI O1 O . 0.000 UNI O2 O . 0.000 UNI CZ1 C . 0.000 UNI CZ2 C . 0.000 UNI CZ3 C . 0.000 UNI CZ4 C . 0.000 UNI CZ5 C . 0.000 UNI CZ6 C . 0.000 UNI CZ7 C . 0.000 UNI NZ7 N . 0.000 UNI HO6 H . 0.000 UNI HB2 H . 0.000 UNI HB3 H . 0.000 UNI HB4 H . 0.000 UNI HB6 H . 0.000 UNI HG1 H . 0.000 UNI HG2 H . 0.000 UNI HG31 H . 0.000 UNI HG32 H . 0.000 UNI HG41 H . 0.000 UNI HG42 H . 0.000 UNI HD11 H . 0.000 UNI HD12 H . 0.000 UNI HD21 H . 0.000 UNI HD22 H . 0.000 UNI HD31 H . 0.000 UNI HD32 H . 0.000 UNI HD41 H . 0.000 UNI HD42 H . 0.000 UNI HD51 H . 0.000 UNI HD52 H . 0.000 UNI HD61 H . 0.000 UNI HD62 H . 0.000 UNI HN H . 0.000 UNI HZ2 H . 0.000 UNI HZ3 H . 0.000 UNI HZ5 H . 0.000 UNI HZ6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UNI CA CA2 single UNI CA CA6 double UNI CA CG1 single UNI CA2 OA2 double UNI CA2 OA3 single UNI OA3 CA4 single UNI CA4 CA5 double UNI CA4 CD1 single UNI CA5 CA6 single UNI CA5 CD6 single UNI CA6 OA6 single UNI OA6 HO6 single UNI CB1 CB2 double UNI CB1 CB6 single UNI CB1 CG1 single UNI CB2 CB3 single UNI CB2 HB2 single UNI CB3 CB4 double UNI CB3 HB3 single UNI CB4 CB5 single UNI CB4 HB4 single UNI CB5 CB6 double UNI CB5 N single UNI CB6 HB6 single UNI CG1 CG2 single UNI CG1 HG1 single UNI CG2 CG3 single UNI CG2 CG4 single UNI CG2 HG2 single UNI CG3 CG4 single UNI CG3 HG31 single UNI CG3 HG32 single UNI CG4 HG41 single UNI CG4 HG42 single UNI CD1 CD2 single UNI CD1 HD11 single UNI CD1 HD12 single UNI CD2 CD3 single UNI CD2 HD21 single UNI CD2 HD22 single UNI CD3 CD4 single UNI CD3 HD31 single UNI CD3 HD32 single UNI CD4 CD5 single UNI CD4 HD41 single UNI CD4 HD42 single UNI CD5 CD6 single UNI CD5 HD51 single UNI CD5 HD52 single UNI CD6 HD61 single UNI CD6 HD62 single UNI N S single UNI N HN single UNI S CZ1 single UNI S O1 double UNI S O2 double UNI CZ1 CZ2 double UNI CZ1 CZ6 single UNI CZ2 CZ3 single UNI CZ2 HZ2 single UNI CZ3 CZ4 double UNI CZ3 HZ3 single UNI CZ4 CZ5 single UNI CZ4 CZ7 single UNI CZ5 CZ6 double UNI CZ5 HZ5 single UNI CZ6 HZ6 single UNI CZ7 NZ7 triple # data_comp_UNN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UNN C1 C . 0.000 UNN C2 C . 0.000 UNN C3 C . 0.000 UNN C4 C . 0.000 UNN C5 C . 0.000 UNN N6 N . 0.000 UNN C7 C . 0.000 UNN N8 N . 0.000 UNN C9 C . 0.000 UNN C10 C . 0.000 UNN N11 N . 0.000 UNN C12 C . 0.000 UNN C13 C . 0.000 UNN C14 C . 0.000 UNN C15 C . 0.000 UNN C16 C . 0.000 UNN C17 C . 0.000 UNN C18 C . 0.000 UNN C19 C . 0.000 UNN C20 C . 0.000 UNN C21 C . 0.000 UNN C22 C . 0.000 UNN C23 C . 0.000 UNN C24 C . 0.000 UNN C25 C . 0.000 UNN F28 F . 0.000 UNN F29 F . 0.000 UNN C31 C . 0.000 UNN H4 H . 0.000 UNN H1 H . 0.000 UNN H7 H . 0.000 UNN HN H . 0.000 UNN H311 H . 0.000 UNN H312 H . 0.000 UNN H313 H . 0.000 UNN H12 H . 0.000 UNN H14 H . 0.000 UNN H19 H . 0.000 UNN H18 H . 0.000 UNN H17 H . 0.000 UNN H16 H . 0.000 UNN H15 H . 0.000 UNN H25 H . 0.000 UNN H24 H . 0.000 UNN H23 H . 0.000 UNN H22 H . 0.000 UNN 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 UNN C1 C2 double UNN C1 C10 single UNN C1 H1 single UNN C2 C3 single UNN C2 F28 single UNN C3 C4 double UNN C3 F29 single UNN C4 C5 single UNN C4 H4 single UNN C5 N6 double UNN C5 C10 single UNN N6 C7 single UNN C7 N8 double UNN C7 H7 single UNN N8 C9 single UNN C9 C10 double UNN C9 N11 single UNN N11 C12 single UNN N11 HN single UNN C12 C14 single UNN C12 C31 single UNN C12 H12 single UNN C13 C14 single UNN C13 C15 double UNN C13 C19 single UNN C14 C20 single UNN C14 H14 single UNN C15 C16 single UNN C15 H15 single UNN C16 C17 double UNN C16 H16 single UNN C17 C18 single UNN C17 H17 single UNN C18 C19 double UNN C18 H18 single UNN C19 H19 single UNN C20 C21 double UNN C20 C25 single UNN C21 C22 single UNN C21 H21 single UNN C22 C23 double UNN C22 H22 single UNN C23 C24 single UNN C23 H23 single UNN C24 C25 double UNN C24 H24 single UNN C25 H25 single UNN C31 H311 single UNN C31 H312 single UNN C31 H313 single # data_comp_UP5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UP5 AN9 N . 0.000 UP5 AC8 C . 0.000 UP5 AN7 N . 0.000 UP5 AC5 C . 0.000 UP5 AC6 C . 0.000 UP5 AN6 N . 0.000 UP5 AN1 N . 0.000 UP5 AC2 C . 0.000 UP5 AN3 N . 0.000 UP5 AC4 C . 0.000 UP5 AO5* O . 0.000 UP5 AC5* C . 0.000 UP5 AC4* C . 0.000 UP5 AO4* O . 0.000 UP5 AC3* C . 0.000 UP5 AO3* O . 0.000 UP5 AC2* C . 0.000 UP5 AO2* O . 0.000 UP5 AC1* C . 0.000 UP5 PA P . 0.000 UP5 O1A O . 0.000 UP5 O2A O . 0.000 UP5 O3A O . 0.000 UP5 PB P . 0.000 UP5 O1B O . 0.000 UP5 O2B O . 0.000 UP5 O3B O . 0.000 UP5 PG P . 0.000 UP5 O1G O . 0.000 UP5 O2G O . 0.000 UP5 O3G O . 0.000 UP5 PD P . 0.000 UP5 O1D O . 0.000 UP5 O2D O . 0.000 UP5 O3D O . 0.000 UP5 PE P . 0.000 UP5 O1E O . 0.000 UP5 O2E O . 0.000 UP5 UO5* O . 0.000 UP5 UC5* C . 0.000 UP5 UC4* C . 0.000 UP5 UO4* O . 0.000 UP5 UC3* C . 0.000 UP5 UO3* O . 0.000 UP5 UC2* C . 0.000 UP5 UO2* O . 0.000 UP5 UC1* C . 0.000 UP5 UN1 N . 0.000 UP5 UC2 C . 0.000 UP5 'UO2'' O . 0.000 UP5 UN3 N . 0.000 UP5 UC4 C . 0.000 UP5 UO4 O . 0.000 UP5 UC5 C . 0.000 UP5 UC6 C . 0.000 UP5 AH8 H . 0.000 UP5 AH61 H . 0.000 UP5 AH62 H . 0.000 UP5 AH2 H . 0.000 UP5 AH51 H . 0.000 UP5 AH52 H . 0.000 UP5 AH4* H . 0.000 UP5 AH3* H . 0.000 UP5 AH2* H . 0.000 UP5 AH1* H . 0.000 UP5 AHO2 H . 0.000 UP5 AHO3 H . 0.000 UP5 HOA2 H . 0.000 UP5 HOB2 H . 0.000 UP5 HOG2 H . 0.000 UP5 HOD2 H . 0.000 UP5 HOE2 H . 0.000 UP5 UH51 H . 0.000 UP5 UH52 H . 0.000 UP5 UH4* H . 0.000 UP5 UH3* H . 0.000 UP5 UH2* H . 0.000 UP5 HO2* H . 0.000 UP5 HO3* H . 0.000 UP5 UH1* H . 0.000 UP5 UH3 H . 0.000 UP5 UH5 H . 0.000 UP5 UH6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UP5 AN9 AC1* single UP5 AN9 AC8 single UP5 AN9 AC4 single UP5 AC8 AN7 double UP5 AC8 AH8 single UP5 AN7 AC5 single UP5 AC5 AC6 single UP5 AC5 AC4 double UP5 AC6 AN6 single UP5 AC6 AN1 double UP5 AN6 AH61 single UP5 AN6 AH62 single UP5 AN1 AC2 single UP5 AC2 AN3 double UP5 AC2 AH2 single UP5 AN3 AC4 single UP5 AO5* AC5* single UP5 AO5* PA single UP5 AC5* AC4* single UP5 AC5* AH51 single UP5 AC5* AH52 single UP5 AC4* AO4* single UP5 AC4* AC3* single UP5 AC4* AH4* single UP5 AO4* AC1* single UP5 AC3* AO3* single UP5 AC3* AC2* single UP5 AC3* AH3* single UP5 AO3* AHO3 single UP5 AC2* AO2* single UP5 AC2* AC1* single UP5 AC2* AH2* single UP5 AO2* AHO2 single UP5 AC1* AH1* single UP5 PA O1A double UP5 PA O2A single UP5 PA O3A single UP5 O2A HOA2 single UP5 O3A PB single UP5 PB O1B double UP5 PB O2B single UP5 PB O3B single UP5 O2B HOB2 single UP5 O3B PG single UP5 PG O1G double UP5 PG O2G single UP5 PG O3G single UP5 O2G HOG2 single UP5 O3G PD single UP5 PD O1D double UP5 PD O2D single UP5 PD O3D single UP5 O2D HOD2 single UP5 O3D PE single UP5 PE O1E double UP5 PE O2E single UP5 PE UO5* single UP5 O2E HOE2 single UP5 UO5* UC5* single UP5 UC5* UC4* single UP5 UC5* UH51 single UP5 UC5* UH52 single UP5 UC4* UO4* single UP5 UC4* UC3* single UP5 UC4* UH4* single UP5 UO4* UC1* single UP5 UC3* UO3* single UP5 UC3* UC2* single UP5 UC3* UH3* single UP5 UO3* HO3* single UP5 UC2* UO2* single UP5 UC2* UC1* single UP5 UC2* UH2* single UP5 UO2* HO2* single UP5 UC1* UN1 single UP5 UC1* UH1* single UP5 UN1 UC2 single UP5 UN1 UC6 single UP5 UC2 UN3 single UP5 UC2 'UO2'' double UP5 UN3 UC4 single UP5 UN3 UH3 single UP5 UC4 UC5 single UP5 UC4 UO4 double UP5 UC5 UC6 double UP5 UC5 UH5 single UP5 UC6 UH6 single # data_comp_UPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UPA N1U N . 0.000 UPA C2U C . 0.000 UPA O2U O . 0.000 UPA N3U N . 0.000 UPA O4U O . 0.000 UPA C4U C . 0.000 UPA C5U C . 0.000 UPA C6U C . 0.000 UPA C5*U C . 0.000 UPA O5*U O . 0.000 UPA C4*U C . 0.000 UPA O4*U O . 0.000 UPA C3*U C . 0.000 UPA O3*U O . 0.000 UPA C2*U C . 0.000 UPA O2*U O . 0.000 UPA C1*U C . 0.000 UPA P P . 0.000 UPA O1P O . 0.000 UPA O2P O . 0.000 UPA O5*A O . 0.000 UPA C5*A C . 0.000 UPA C4*A C . 0.000 UPA O4*A O . 0.000 UPA C3*A C . 0.000 UPA O3*A O . 0.000 UPA C2*A C . 0.000 UPA O2*A O . 0.000 UPA C1*A C . 0.000 UPA N9A N . 0.000 UPA C8A C . 0.000 UPA N7A N . 0.000 UPA C6A C . 0.000 UPA N6A N . 0.000 UPA C5A C . 0.000 UPA C4A C . 0.000 UPA N3A N . 0.000 UPA C2A C . 0.000 UPA N1A N . 0.000 UPA H3U H . 0.000 UPA H5U H . 0.000 UPA H6U H . 0.000 UPA H5U1 H . 0.000 UPA H5U2 H . 0.000 UPA HOU5 H . 0.000 UPA H4U* H . 0.000 UPA H3U* H . 0.000 UPA HOU3 H . 0.000 UPA H2U* H . 0.000 UPA H1U* H . 0.000 UPA HOP2 H . 0.000 UPA H5A1 H . 0.000 UPA H5A2 H . 0.000 UPA H4A* H . 0.000 UPA H3A* H . 0.000 UPA HOA3 H . 0.000 UPA H2A* H . 0.000 UPA HOA2 H . 0.000 UPA H1A* H . 0.000 UPA H8A H . 0.000 UPA H6A1 H . 0.000 UPA H6A2 H . 0.000 UPA H2A H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UPA N1U C1*U single UPA N1U C6U single UPA N1U C2U single UPA C2U O2U double UPA C2U N3U single UPA N3U C4U single UPA N3U H3U single UPA O4U C4U double UPA C4U C5U single UPA C5U C6U double UPA C5U H5U single UPA C6U H6U single UPA C5*U O5*U single UPA C5*U C4*U single UPA C5*U H5U1 single UPA C5*U H5U2 single UPA O5*U HOU5 single UPA C4*U O4*U single UPA C4*U C3*U single UPA C4*U H4U* single UPA O4*U C1*U single UPA C3*U O3*U single UPA C3*U C2*U single UPA C3*U H3U* single UPA O3*U HOU3 single UPA C2*U C1*U single UPA C2*U O2*U single UPA C2*U H2U* single UPA O2*U P single UPA C1*U H1U* single UPA P O1P double UPA P O2P single UPA P O5*A single UPA O2P HOP2 single UPA O5*A C5*A single UPA C5*A C4*A single UPA C5*A H5A1 single UPA C5*A H5A2 single UPA C4*A O4*A single UPA C4*A C3*A single UPA C4*A H4A* single UPA O4*A C1*A single UPA C3*A C2*A single UPA C3*A O3*A single UPA C3*A H3A* single UPA O3*A HOA3 single UPA C2*A C1*A single UPA C2*A O2*A single UPA C2*A H2A* single UPA O2*A HOA2 single UPA C1*A N9A single UPA C1*A H1A* single UPA N9A C4A single UPA N9A C8A single UPA C8A N7A double UPA C8A H8A single UPA N7A C5A single UPA C6A N1A double UPA C6A N6A single UPA C6A C5A single UPA N6A H6A1 single UPA N6A H6A2 single UPA C5A C4A double UPA C4A N3A single UPA N3A C2A double UPA C2A N1A single UPA C2A H2A single # data_comp_UPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UPP N1 N . 0.000 UPP C2 C . 0.000 UPP N3 N . 0.000 UPP C4 C . 0.000 UPP C5 C . 0.000 UPP C6 C . 0.000 UPP O2 O . 0.000 UPP O4 O . 0.000 UPP C1* C . 0.000 UPP C2* C . 0.000 UPP O2* O . 0.000 UPP C3* C . 0.000 UPP C4* C . 0.000 UPP O4* O . 0.000 UPP O3* O . 0.000 UPP C5* C . 0.000 UPP O5* O . 0.000 UPP PA P . 0.000 UPP O1A O . 0.000 UPP O2A O . 0.000 UPP O3A O . 0.000 UPP PB P . 0.000 UPP O1B O . 0.000 UPP O2B O . 0.000 UPP O3B O . 0.000 UPP 'C1'' C . 0.000 UPP 'C2'' C . 0.000 UPP 'C3'' C . 0.000 UPP 'C4'' C . 0.000 UPP 'C5'' C . 0.000 UPP 'C6'' C . 0.000 UPP HN3 H . 0.000 UPP H5 H . 0.000 UPP H6 H . 0.000 UPP H1* H . 0.000 UPP H2* H . 0.000 UPP HO2* H . 0.000 UPP H3* H . 0.000 UPP HO3* H . 0.000 UPP H4* H . 0.000 UPP H5*1 H . 0.000 UPP H5*2 H . 0.000 UPP HOA2 H . 0.000 UPP HOB2 H . 0.000 UPP 'H2'' H . 0.000 UPP 'H3'' H . 0.000 UPP 'H4'' H . 0.000 UPP 'H5'' H . 0.000 UPP '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 UPP N1 C2 single UPP N1 C6 single UPP N1 C1* single UPP C2 N3 single UPP C2 O2 double UPP N3 C4 single UPP N3 HN3 single UPP C4 C5 single UPP C4 O4 double UPP C5 C6 double UPP C5 H5 single UPP C6 H6 single UPP C1* C2* single UPP C1* O4* single UPP C1* H1* single UPP C2* C3* single UPP C2* O2* single UPP C2* H2* single UPP O2* HO2* single UPP C3* C4* single UPP C3* O3* single UPP C3* H3* single UPP C4* O4* single UPP C4* C5* single UPP C4* H4* single UPP O3* HO3* single UPP C5* O5* single UPP C5* H5*1 single UPP C5* H5*2 single UPP O5* PA single UPP PA O1A double UPP PA O2A single UPP PA O3A single UPP O2A HOA2 single UPP O3A PB single UPP PB O1B double UPP PB O2B single UPP PB O3B single UPP O2B HOB2 single UPP O3B 'C1'' single UPP 'C1'' 'C2'' double UPP 'C1'' 'C6'' single UPP 'C2'' 'C3'' single UPP 'C2'' 'H2'' single UPP 'C3'' 'C4'' double UPP 'C3'' 'H3'' single UPP 'C4'' 'C5'' single UPP 'C4'' 'H4'' single UPP 'C5'' 'C6'' double UPP 'C5'' 'H5'' single UPP 'C6'' 'H6'' single # data_comp_UQ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UQ C1 C . 0.000 UQ C2 C . 0.000 UQ C3 C . 0.000 UQ C4 C . 0.000 UQ C5 C . 0.000 UQ C6 C . 0.000 UQ CM5 C . 0.000 UQ CM3 C . 0.000 UQ CM2 C . 0.000 UQ C7 C . 0.000 UQ C8 C . 0.000 UQ C9 C . 0.000 UQ C10 C . 0.000 UQ C11 C . 0.000 UQ C12 C . 0.000 UQ C13 C . 0.000 UQ C14 C . 0.000 UQ C15 C . 0.000 UQ C16 C . 0.000 UQ C17 C . 0.000 UQ C18 C . 0.000 UQ C19 C . 0.000 UQ C20 C . 0.000 UQ C21 C . 0.000 UQ C22 C . 0.000 UQ C23 C . 0.000 UQ C24 C . 0.000 UQ C25 C . 0.000 UQ C26 C . 0.000 UQ C27 C . 0.000 UQ C28 C . 0.000 UQ C29 C . 0.000 UQ C30 C . 0.000 UQ C31 C . 0.000 UQ C32 C . 0.000 UQ C33 C . 0.000 UQ C34 C . 0.000 UQ C35 C . 0.000 UQ C36 C . 0.000 UQ C37 C . 0.000 UQ C38 C . 0.000 UQ C39 C . 0.000 UQ C40 C . 0.000 UQ C41 C . 0.000 UQ C42 C . 0.000 UQ C43 C . 0.000 UQ C44 C . 0.000 UQ C45 C . 0.000 UQ C46 C . 0.000 UQ C47 C . 0.000 UQ C48 C . 0.000 UQ C49 C . 0.000 UQ C50 C . 0.000 UQ C51 C . 0.000 UQ C52 C . 0.000 UQ C53 C . 0.000 UQ C54 C . 0.000 UQ C55 C . 0.000 UQ C56 C . 0.000 UQ O2 O . 0.000 UQ O3 O . 0.000 UQ O4 O . 0.000 UQ O1 O . 0.000 UQ HM51 H . 0.000 UQ HM52 H . 0.000 UQ HM53 H . 0.000 UQ HM31 H . 0.000 UQ HM32 H . 0.000 UQ HM33 H . 0.000 UQ HM21 H . 0.000 UQ HM22 H . 0.000 UQ HM23 H . 0.000 UQ H71 H . 0.000 UQ H72 H . 0.000 UQ H8 H . 0.000 UQ H101 H . 0.000 UQ H102 H . 0.000 UQ H103 H . 0.000 UQ H111 H . 0.000 UQ H112 H . 0.000 UQ H121 H . 0.000 UQ H122 H . 0.000 UQ H13 H . 0.000 UQ H151 H . 0.000 UQ H152 H . 0.000 UQ H153 H . 0.000 UQ H161 H . 0.000 UQ H162 H . 0.000 UQ H171 H . 0.000 UQ H172 H . 0.000 UQ H18 H . 0.000 UQ H201 H . 0.000 UQ H202 H . 0.000 UQ H203 H . 0.000 UQ H211 H . 0.000 UQ H212 H . 0.000 UQ H221 H . 0.000 UQ H222 H . 0.000 UQ H23 H . 0.000 UQ H251 H . 0.000 UQ H252 H . 0.000 UQ H253 H . 0.000 UQ H261 H . 0.000 UQ H262 H . 0.000 UQ H271 H . 0.000 UQ H272 H . 0.000 UQ H28 H . 0.000 UQ H301 H . 0.000 UQ H302 H . 0.000 UQ H303 H . 0.000 UQ H311 H . 0.000 UQ H312 H . 0.000 UQ H321 H . 0.000 UQ H322 H . 0.000 UQ H33 H . 0.000 UQ H351 H . 0.000 UQ H352 H . 0.000 UQ H353 H . 0.000 UQ H361 H . 0.000 UQ H362 H . 0.000 UQ H371 H . 0.000 UQ H372 H . 0.000 UQ H38 H . 0.000 UQ H401 H . 0.000 UQ H402 H . 0.000 UQ H403 H . 0.000 UQ H411 H . 0.000 UQ H412 H . 0.000 UQ H421 H . 0.000 UQ H422 H . 0.000 UQ H43 H . 0.000 UQ H451 H . 0.000 UQ H452 H . 0.000 UQ H453 H . 0.000 UQ H461 H . 0.000 UQ H462 H . 0.000 UQ H471 H . 0.000 UQ H472 H . 0.000 UQ H48 H . 0.000 UQ H501 H . 0.000 UQ H502 H . 0.000 UQ H503 H . 0.000 UQ H511 H . 0.000 UQ H512 H . 0.000 UQ H521 H . 0.000 UQ H522 H . 0.000 UQ H53 H . 0.000 UQ H551 H . 0.000 UQ H552 H . 0.000 UQ H553 H . 0.000 UQ H561 H . 0.000 UQ H562 H . 0.000 UQ H563 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UQ C1 C2 single UQ C1 C6 single UQ C1 O1 double UQ C2 C3 double UQ C2 O2 single UQ C3 C4 single UQ C3 O3 single UQ C4 C5 single UQ C4 O4 double UQ C5 C6 double UQ C5 CM5 single UQ C6 C7 single UQ CM5 HM51 single UQ CM5 HM52 single UQ CM5 HM53 single UQ CM3 O3 single UQ CM3 HM31 single UQ CM3 HM32 single UQ CM3 HM33 single UQ CM2 O2 single UQ CM2 HM21 single UQ CM2 HM22 single UQ CM2 HM23 single UQ C7 C8 single UQ C7 H71 single UQ C7 H72 single UQ C8 C9 double UQ C8 H8 single UQ C9 C11 single UQ C9 C10 single UQ C10 H101 single UQ C10 H102 single UQ C10 H103 single UQ C11 C12 single UQ C11 H111 single UQ C11 H112 single UQ C12 C13 single UQ C12 H121 single UQ C12 H122 single UQ C13 C14 double UQ C13 H13 single UQ C14 C16 single UQ C14 C15 single UQ C15 H151 single UQ C15 H152 single UQ C15 H153 single UQ C16 C17 single UQ C16 H161 single UQ C16 H162 single UQ C17 C18 single UQ C17 H171 single UQ C17 H172 single UQ C18 C19 double UQ C18 H18 single UQ C19 C21 single UQ C19 C20 single UQ C20 H201 single UQ C20 H202 single UQ C20 H203 single UQ C21 C22 single UQ C21 H211 single UQ C21 H212 single UQ C22 C23 single UQ C22 H221 single UQ C22 H222 single UQ C23 C24 double UQ C23 H23 single UQ C24 C26 single UQ C24 C25 single UQ C25 H251 single UQ C25 H252 single UQ C25 H253 single UQ C26 C27 single UQ C26 H261 single UQ C26 H262 single UQ C27 C28 single UQ C27 H271 single UQ C27 H272 single UQ C28 C29 double UQ C28 H28 single UQ C29 C31 single UQ C29 C30 single UQ C30 H301 single UQ C30 H302 single UQ C30 H303 single UQ C31 C32 single UQ C31 H311 single UQ C31 H312 single UQ C32 C33 single UQ C32 H321 single UQ C32 H322 single UQ C33 C34 double UQ C33 H33 single UQ C34 C36 single UQ C34 C35 single UQ C35 H351 single UQ C35 H352 single UQ C35 H353 single UQ C36 C37 single UQ C36 H361 single UQ C36 H362 single UQ C37 C38 single UQ C37 H371 single UQ C37 H372 single UQ C38 C39 double UQ C38 H38 single UQ C39 C41 single UQ C39 C40 single UQ C40 H401 single UQ C40 H402 single UQ C40 H403 single UQ C41 C42 single UQ C41 H411 single UQ C41 H412 single UQ C42 C43 single UQ C42 H421 single UQ C42 H422 single UQ C43 C44 double UQ C43 H43 single UQ C44 C45 single UQ C44 C46 single UQ C45 H451 single UQ C45 H452 single UQ C45 H453 single UQ C46 C47 single UQ C46 H461 single UQ C46 H462 single UQ C47 C48 single UQ C47 H471 single UQ C47 H472 single UQ C48 C49 double UQ C48 H48 single UQ C49 C50 single UQ C49 C51 single UQ C50 H501 single UQ C50 H502 single UQ C50 H503 single UQ C51 C52 single UQ C51 H511 single UQ C51 H512 single UQ C52 C53 single UQ C52 H521 single UQ C52 H522 single UQ C53 C54 double UQ C53 H53 single UQ C54 C55 single UQ C54 C56 single UQ C55 H551 single UQ C55 H552 single UQ C55 H553 single UQ C56 H561 single UQ C56 H562 single UQ C56 H563 single # data_comp_UQ1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UQ1 C1 C . 0.000 UQ1 O1 O . 0.000 UQ1 C2 C . 0.000 UQ1 O2 O . 0.000 UQ1 CM2 C . 0.000 UQ1 C3 C . 0.000 UQ1 O3 O . 0.000 UQ1 CM3 C . 0.000 UQ1 C4 C . 0.000 UQ1 O4 O . 0.000 UQ1 C5 C . 0.000 UQ1 CM5 C . 0.000 UQ1 C6 C . 0.000 UQ1 C7 C . 0.000 UQ1 C8 C . 0.000 UQ1 C9 C . 0.000 UQ1 C10 C . 0.000 UQ1 C11 C . 0.000 UQ1 HM21 H . 0.000 UQ1 HM22 H . 0.000 UQ1 HM23 H . 0.000 UQ1 HM31 H . 0.000 UQ1 HM32 H . 0.000 UQ1 HM33 H . 0.000 UQ1 HM51 H . 0.000 UQ1 HM52 H . 0.000 UQ1 HM53 H . 0.000 UQ1 H71 H . 0.000 UQ1 H72 H . 0.000 UQ1 H8 H . 0.000 UQ1 H101 H . 0.000 UQ1 H102 H . 0.000 UQ1 H103 H . 0.000 UQ1 H111 H . 0.000 UQ1 H112 H . 0.000 UQ1 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 UQ1 C1 O1 double UQ1 C1 C2 single UQ1 C1 C6 single UQ1 C2 O2 single UQ1 C2 C3 double UQ1 O2 CM2 single UQ1 CM2 HM21 single UQ1 CM2 HM22 single UQ1 CM2 HM23 single UQ1 C3 O3 single UQ1 C3 C4 single UQ1 O3 CM3 single UQ1 CM3 HM31 single UQ1 CM3 HM32 single UQ1 CM3 HM33 single UQ1 C4 O4 double UQ1 C4 C5 single UQ1 C5 CM5 single UQ1 C5 C6 double UQ1 CM5 HM51 single UQ1 CM5 HM52 single UQ1 CM5 HM53 single UQ1 C6 C7 single UQ1 C7 C8 single UQ1 C7 H71 single UQ1 C7 H72 single UQ1 C8 C9 double UQ1 C8 H8 single UQ1 C9 C10 single UQ1 C9 C11 single UQ1 C10 H101 single UQ1 C10 H102 single UQ1 C10 H103 single UQ1 C11 H111 single UQ1 C11 H112 single UQ1 C11 H113 single # data_comp_UQ2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UQ2 C1 C . 0.000 UQ2 C2 C . 0.000 UQ2 C3 C . 0.000 UQ2 C4 C . 0.000 UQ2 C5 C . 0.000 UQ2 C6 C . 0.000 UQ2 CM2 C . 0.000 UQ2 CM3 C . 0.000 UQ2 CM5 C . 0.000 UQ2 C7 C . 0.000 UQ2 C8 C . 0.000 UQ2 C9 C . 0.000 UQ2 C10 C . 0.000 UQ2 C11 C . 0.000 UQ2 C12 C . 0.000 UQ2 C13 C . 0.000 UQ2 C14 C . 0.000 UQ2 C15 C . 0.000 UQ2 C16 C . 0.000 UQ2 O1 O . 0.000 UQ2 O2 O . 0.000 UQ2 O3 O . 0.000 UQ2 O4 O . 0.000 UQ2 H2M1 H . 0.000 UQ2 H2M2 H . 0.000 UQ2 H2M3 H . 0.000 UQ2 H3M1 H . 0.000 UQ2 H3M2 H . 0.000 UQ2 H3M3 H . 0.000 UQ2 H5M1 H . 0.000 UQ2 H5M2 H . 0.000 UQ2 H5M3 H . 0.000 UQ2 H71 H . 0.000 UQ2 H72 H . 0.000 UQ2 H8 H . 0.000 UQ2 H101 H . 0.000 UQ2 H102 H . 0.000 UQ2 H103 H . 0.000 UQ2 H111 H . 0.000 UQ2 H112 H . 0.000 UQ2 H121 H . 0.000 UQ2 H122 H . 0.000 UQ2 H13 H . 0.000 UQ2 H151 H . 0.000 UQ2 H152 H . 0.000 UQ2 H153 H . 0.000 UQ2 H161 H . 0.000 UQ2 H162 H . 0.000 UQ2 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 UQ2 C1 C2 single UQ2 C1 C6 single UQ2 C1 O1 double UQ2 C2 C3 double UQ2 C2 O2 single UQ2 C3 C4 single UQ2 C3 O3 single UQ2 C4 C5 single UQ2 C4 O4 double UQ2 C5 C6 double UQ2 C5 CM5 single UQ2 C6 C7 single UQ2 CM2 O2 single UQ2 CM2 H2M1 single UQ2 CM2 H2M2 single UQ2 CM2 H2M3 single UQ2 CM3 O3 single UQ2 CM3 H3M1 single UQ2 CM3 H3M2 single UQ2 CM3 H3M3 single UQ2 CM5 H5M1 single UQ2 CM5 H5M2 single UQ2 CM5 H5M3 single UQ2 C7 C8 single UQ2 C7 H71 single UQ2 C7 H72 single UQ2 C8 C9 double UQ2 C8 H8 single UQ2 C9 C11 single UQ2 C9 C10 single UQ2 C10 H101 single UQ2 C10 H102 single UQ2 C10 H103 single UQ2 C11 C12 single UQ2 C11 H111 single UQ2 C11 H112 single UQ2 C12 C13 single UQ2 C12 H121 single UQ2 C12 H122 single UQ2 C13 C14 double UQ2 C13 H13 single UQ2 C14 C16 single UQ2 C14 C15 single UQ2 C15 H151 single UQ2 C15 H152 single UQ2 C15 H153 single UQ2 C16 H161 single UQ2 C16 H162 single UQ2 C16 H163 single # data_comp_UR2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UR2 C1 C . 0.000 UR2 C10 C . 0.000 UR2 C13 C . 0.000 UR2 C16 C . 0.000 UR2 C17 C . 0.000 UR2 C18 C . 0.000 UR2 C19 C . 0.000 UR2 C2 C . 0.000 UR2 C22 C . 0.000 UR2 C25 C . 0.000 UR2 C26 C . 0.000 UR2 C27 C . 0.000 UR2 C28 C . 0.000 UR2 C29 C . 0.000 UR2 C3 C . 0.000 UR2 C30 C . 0.000 UR2 C31 C . 0.000 UR2 C32 C . 0.000 UR2 C33 C . 0.000 UR2 C34 C . 0.000 UR2 C4 C . 0.000 UR2 C5 C . 0.000 UR2 C6 C . 0.000 UR2 C7 C . 0.000 UR2 C9 C . 0.000 UR2 N15 N . 0.000 UR2 N24 N . 0.000 UR2 N8 N . 0.000 UR2 O11 O . 0.000 UR2 O12 O . 0.000 UR2 O14 O . 0.000 UR2 O1P O . 0.000 UR2 O20 O . 0.000 UR2 O21 O . 0.000 UR2 O23 O . 0.000 UR2 O2P O . 0.000 UR2 O3P O . 0.000 UR2 O4P O . 0.000 UR2 P P . 0.000 UR2 H16 H . 0.000 UR2 H2 H . 0.000 UR2 H261 H . 0.000 UR2 H262 H . 0.000 UR2 H29 H . 0.000 UR2 H3 H . 0.000 UR2 H5 H . 0.000 UR2 H6 H . 0.000 UR2 HN5 H . 0.000 UR2 HO1 H . 0.000 UR2 HO2 H . 0.000 UR2 H171 H . 0.000 UR2 H181 H . 0.000 UR2 H251 H . 0.000 UR2 H271 H . 0.000 UR2 H281 H . 0.000 UR2 H301 H . 0.000 UR2 H311 H . 0.000 UR2 H321 H . 0.000 UR2 H331 H . 0.000 UR2 H341 H . 0.000 UR2 H71 H . 0.000 UR2 H91 H . 0.000 UR2 H172 H . 0.000 UR2 H182 H . 0.000 UR2 H252 H . 0.000 UR2 H272 H . 0.000 UR2 H282 H . 0.000 UR2 H302 H . 0.000 UR2 H312 H . 0.000 UR2 H322 H . 0.000 UR2 H332 H . 0.000 UR2 H342 H . 0.000 UR2 H72 H . 0.000 UR2 H92 H . 0.000 UR2 HOP2 H . 0.000 UR2 H253 H . 0.000 UR2 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 UR2 C1 C2 double UR2 C1 C6 single UR2 C1 O4P single UR2 C10 C9 single UR2 C10 O11 single UR2 C10 O12 double UR2 C13 N8 single UR2 C13 O14 double UR2 C13 N15 single UR2 C16 N15 single UR2 C16 H16 single UR2 C16 C17 single UR2 C16 C22 single UR2 C17 H171 single UR2 C17 H172 single UR2 C17 C18 single UR2 C18 H181 single UR2 C18 H182 single UR2 C18 C19 single UR2 C19 O20 double UR2 C19 O21 single UR2 C2 C3 single UR2 C2 H2 single UR2 C22 O23 double UR2 C22 N24 single UR2 C25 N24 single UR2 C25 H251 single UR2 C25 H252 single UR2 C25 H253 single UR2 C26 N24 single UR2 C26 C27 single UR2 C26 H261 single UR2 C26 H262 single UR2 C27 H271 single UR2 C27 H272 single UR2 C27 C28 single UR2 C28 H281 single UR2 C28 H282 single UR2 C28 C29 single UR2 C29 C34 single UR2 C29 C30 single UR2 C29 H29 single UR2 C3 C4 double UR2 C3 H3 single UR2 C30 C31 single UR2 C30 H301 single UR2 C30 H302 single UR2 C31 C32 single UR2 C31 H311 single UR2 C31 H312 single UR2 C32 C33 single UR2 C32 H321 single UR2 C32 H322 single UR2 C33 C34 single UR2 C33 H331 single UR2 C33 H332 single UR2 C34 H341 single UR2 C34 H342 single UR2 C4 C7 single UR2 C4 C5 single UR2 C5 H5 single UR2 C5 C6 double UR2 C6 H6 single UR2 C7 N8 single UR2 C7 H71 single UR2 C7 H72 single UR2 C9 H91 single UR2 C9 H92 single UR2 C9 N8 single UR2 N15 HN5 single UR2 O11 HO1 single UR2 O1P P double UR2 O21 HO2 single UR2 O2P P single UR2 O2P HOP2 single UR2 O3P HOP3 single UR2 O3P P single UR2 O4P P single # data_comp_URA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge URA N1 N . 0.000 URA C2 C . 0.000 URA O2 O . 0.000 URA N3 N . 0.000 URA C4 C . 0.000 URA O4 O . 0.000 URA C5 C . 0.000 URA C6 C . 0.000 URA HN1 H . 0.000 URA HN3 H . 0.000 URA H5 H . 0.000 URA 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 URA N1 C2 single URA N1 C6 single URA N1 HN1 single URA C2 N3 single URA C2 O2 double URA N3 C4 single URA N3 HN3 single URA C4 C5 single URA C4 O4 double URA C5 C6 double URA C5 H5 single URA C6 H6 single # data_comp_URE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge URE C C . 0.000 URE O O . 0.000 URE N1 N . 0.000 URE N2 N . 0.000 URE HN11 H . 0.000 URE HN12 H . 0.000 URE HN21 H . 0.000 URE 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 URE C O double URE C N1 single URE C N2 single URE N1 HN11 single URE N1 HN12 single URE N2 HN21 single URE N2 HN22 single # data_comp_URF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge URF N1 N . 0.000 URF C2 C . 0.000 URF N3 N . 0.000 URF C4 C . 0.000 URF C5 C . 0.000 URF C6 C . 0.000 URF O2 O . 0.000 URF O4 O . 0.000 URF F5 F . 0.000 URF HN1 H . 0.000 URF HN3 H . 0.000 URF 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 URF N1 C2 single URF N1 C6 single URF N1 HN1 single URF C2 N3 single URF C2 O2 double URF N3 C4 single URF N3 HN3 single URF C4 C5 single URF C4 O4 double URF C5 C6 double URF C5 F5 single URF C6 H6 single # data_comp_URS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge URS N1 N . 0.000 URS N2 N . 0.000 URS C1 C . 0.000 URS C2 C . 0.000 URS C3 C . 0.000 URS C4 C . 0.000 URS C5 C . 0.000 URS C6 C . 0.000 URS C7 C . 0.000 URS S1 S . 0.000 URS H2 H . 0.000 URS H1 H . 0.000 URS H6 H . 0.000 URS H5 H . 0.000 URS H4 H . 0.000 URS H1N H . 0.000 URS H2N2 H . 0.000 URS H1N2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type URS N1 C3 single URS N1 C7 single URS N1 H1N single URS N2 C7 single URS N2 H2N2 single URS N2 H1N2 single URS C1 C2 double URS C1 C6 single URS C1 H1 single URS C2 C3 single URS C2 H2 single URS C3 C4 double URS C4 C5 single URS C4 H4 single URS C5 C6 double URS C5 H5 single URS C6 H6 single URS C7 S1 double # data_comp_UVC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UVC N1 N . 0.000 UVC C2 C . 0.000 UVC N3 N . 0.000 UVC C4 C . 0.000 UVC C5 C . 0.000 UVC C6 C . 0.000 UVC O2 O . 0.000 UVC O4 O . 0.000 UVC C1* C . 0.000 UVC C2* C . 0.000 UVC O2* O . 0.000 UVC C3* C . 0.000 UVC C4* C . 0.000 UVC O3* O . 0.000 UVC O4* O . 0.000 UVC C5* C . 0.000 UVC O5* O . 0.000 UVC V V . 0.000 UVC O1V O . 0.000 UVC O2V O . 0.000 UVC O3V O . 0.000 UVC HN3 H . 0.000 UVC H5 H . 0.000 UVC H6 H . 0.000 UVC H1* H . 0.000 UVC H2* H . 0.000 UVC H3* H . 0.000 UVC H4* H . 0.000 UVC H5*1 H . 0.000 UVC H5*2 H . 0.000 UVC HO5* H . 0.000 UVC HOV1 H . 0.000 UVC HOV3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type UVC N1 C2 single UVC N1 C6 single UVC N1 C1* single UVC C2 N3 single UVC C2 O2 double UVC N3 C4 single UVC N3 HN3 single UVC C4 C5 single UVC C4 O4 double UVC C5 C6 double UVC C5 H5 single UVC C6 H6 single UVC C1* C2* single UVC C1* O4* single UVC C1* H1* single UVC C2* C3* single UVC C2* O2* single UVC C2* H2* single UVC O2* V single UVC C3* C4* single UVC C3* O3* single UVC C3* H3* single UVC C4* O4* single UVC C4* C5* single UVC C4* H4* single UVC O3* V single UVC C5* O5* single UVC C5* H5*1 single UVC C5* H5*2 single UVC O5* HO5* single UVC V O1V single UVC V O2V double UVC V O3V single UVC O1V HOV1 single UVC O3V HOV3 single # data_comp_V35 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge V35 C1 C . 0.000 V35 C2 C . 0.000 V35 C3 C . 0.000 V35 C4 C . 0.000 V35 C5 C . 0.000 V35 C6 C . 0.000 V35 C7 C . 0.000 V35 C8 C . 0.000 V35 C9 C . 0.000 V35 C C . 0.000 V35 N N . 0.000 V35 O O . 0.000 V35 O1B O . 0.000 V35 O2B O . 0.000 V35 O3B O . 0.000 V35 B B . -1.000 V35 CL4 CL . 0.000 V35 H2 H . 0.000 V35 H3 H . 0.000 V35 H5 H . 0.000 V35 H6 H . 0.000 V35 H71 H . 0.000 V35 H72 H . 0.000 V35 H8 H . 0.000 V35 H91 H . 0.000 V35 H92 H . 0.000 V35 H93 H . 0.000 V35 HN H . 0.000 V35 HOB1 H . 0.000 V35 HOB2 H . 0.000 V35 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 V35 C1 C2 double V35 C1 C6 single V35 C1 C7 single V35 C2 C3 single V35 C2 H2 single V35 C3 C4 double V35 C3 H3 single V35 C4 C5 single V35 C4 CL4 single V35 C5 C6 double V35 C5 H5 single V35 C6 H6 single V35 C7 C8 single V35 C7 H71 single V35 C7 H72 single V35 C8 N single V35 C8 B single V35 C8 H8 single V35 C9 C single V35 C9 H91 single V35 C9 H92 single V35 C9 H93 single V35 C N single V35 C O double V35 N HN single V35 O1B B single V35 O1B HOB1 single V35 O2B B single V35 O2B HOB2 single V35 O3B B single V35 O3B HOB3 single # data_comp_V36 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge V36 C1 C . 0.000 V36 C2 C . 0.000 V36 C3 C . 0.000 V36 C4 C . 0.000 V36 C5 C . 0.000 V36 C6 C . 0.000 V36 C7 C . 0.000 V36 C8 C . 0.000 V36 C9 C . 0.000 V36 C C . 0.000 V36 N N . 0.000 V36 O O . 0.000 V36 O1B O . 0.000 V36 O2B O . 0.000 V36 O3B O . 0.000 V36 B B . -1.000 V36 CL4 CL . 0.000 V36 H2 H . 0.000 V36 H3 H . 0.000 V36 H5 H . 0.000 V36 H6 H . 0.000 V36 H71 H . 0.000 V36 H72 H . 0.000 V36 H8 H . 0.000 V36 H91 H . 0.000 V36 H92 H . 0.000 V36 H93 H . 0.000 V36 HN H . 0.000 V36 HOB1 H . 0.000 V36 HOB2 H . 0.000 V36 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 V36 C1 C2 double V36 C1 C6 single V36 C1 C7 single V36 C2 C3 single V36 C2 H2 single V36 C3 C4 double V36 C3 H3 single V36 C4 C5 single V36 C4 CL4 single V36 C5 C6 double V36 C5 H5 single V36 C6 H6 single V36 C7 C8 single V36 C7 H71 single V36 C7 H72 single V36 C8 N single V36 C8 B single V36 C8 H8 single V36 C9 C single V36 C9 H91 single V36 C9 H92 single V36 C9 H93 single V36 C N single V36 C O double V36 N HN single V36 O1B B single V36 O1B HOB1 single V36 O2B B single V36 O2B HOB2 single V36 O3B B single V36 O3B HOB3 single # data_comp_V7O # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge V7O V1 V . 0.000 V7O V2 V . 0.000 V7O V3 V . 0.000 V7O V4 V . 0.000 V7O V5 V . 0.000 V7O V6 V . 0.000 V7O V7 V . 0.000 V7O O1 O . 0.000 V7O O2 O . 0.000 V7O O3 O . 0.000 V7O O4 O . 0.000 V7O O5 O . 0.000 V7O O6 O . 0.000 V7O O7 O . 0.000 V7O O8 O . 0.000 V7O O9 O . 0.000 V7O O10 O . 0.000 V7O O11 O . 0.000 V7O O12 O . 0.000 V7O O13 O . 0.000 V7O O14 O . 0.000 V7O O15 O . 0.000 V7O O16 O . 0.000 V7O O17 O . 0.000 V7O O18 O . 0.000 V7O O19 O . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type V7O V1 O1 double V7O V1 O2 double V7O V1 O3 double V7O V1 O4 single V7O V2 O4 single V7O V2 O5 double V7O V2 O6 double V7O V3 O4 single V7O V3 O7 double V7O V3 O8 double V7O V3 O9 single V7O V4 O9 single V7O V4 O10 double V7O V4 O11 double V7O V4 O12 single V7O V5 O12 single V7O V5 O13 double V7O V5 O14 single V7O V6 O14 single V7O V6 O15 double V7O V6 O16 double V7O V7 O14 single V7O V7 O17 double V7O V7 O18 double V7O V7 O19 double # data_comp_VAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VAC C1 C . 0.000 VAC O2 O . 0.000 VAC C3 C . 0.000 VAC C4 C . 0.000 VAC C6 C . 0.000 VAC C9 C . 0.000 VAC C12 C . 0.000 VAC C13 C . 0.000 VAC O15 O . 0.000 VAC C16 C . 0.000 VAC N19 N . 0.000 VAC C20 C . 0.000 VAC C21 C . 0.000 VAC O22 O . 0.000 VAC C23 C . 0.000 VAC C25 C . 0.000 VAC C26 C . 0.000 VAC C30 C . 0.000 VAC C31 C . 0.000 VAC C33 C . 0.000 VAC O36 O . 0.000 VAC C37 C . 0.000 VAC C38 C . 0.000 VAC C39 C . 0.000 VAC C40 C . 0.000 VAC C45 C . 0.000 VAC C46 C . 0.000 VAC C47 C . 0.000 VAC C48 C . 0.000 VAC C49 C . 0.000 VAC C55 C . 0.000 VAC C56 C . 0.000 VAC C57 C . 0.000 VAC C58 C . 0.000 VAC C59 C . 0.000 VAC C68 C . 0.000 VAC C69 C . 0.000 VAC O70 O . 0.000 VAC C71 C . 0.000 VAC C73 C . 0.000 VAC C76 C . 0.000 VAC C77 C . 0.000 VAC C78 C . 0.000 VAC C79 C . 0.000 VAC C80 C . 0.000 VAC N86 N . 0.000 VAC H1 H . 0.000 VAC HO2 H . 0.000 VAC H31 H . 0.000 VAC H32 H . 0.000 VAC H41 H . 0.000 VAC H42 H . 0.000 VAC H6 H . 0.000 VAC H9 H . 0.000 VAC H121 H . 0.000 VAC H122 H . 0.000 VAC HN19 H . 0.000 VAC H20 H . 0.000 VAC H21 H . 0.000 VAC HO22 H . 0.000 VAC H261 H . 0.000 VAC H262 H . 0.000 VAC H311 H . 0.000 VAC H312 H . 0.000 VAC H37 H . 0.000 VAC H38 H . 0.000 VAC H39 H . 0.000 VAC H40 H . 0.000 VAC H45 H . 0.000 VAC H46 H . 0.000 VAC H47 H . 0.000 VAC H48 H . 0.000 VAC H49 H . 0.000 VAC H55 H . 0.000 VAC H56 H . 0.000 VAC H57 H . 0.000 VAC H58 H . 0.000 VAC H59 H . 0.000 VAC H681 H . 0.000 VAC H682 H . 0.000 VAC H69 H . 0.000 VAC HO70 H . 0.000 VAC H71 H . 0.000 VAC H77 H . 0.000 VAC H78 H . 0.000 VAC H79 H . 0.000 VAC H80 H . 0.000 VAC HN86 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type VAC C1 C3 single VAC C1 C4 single VAC C1 O2 single VAC C1 H1 single VAC O2 HO2 single VAC C3 C9 single VAC C3 H31 single VAC C3 H32 single VAC C4 C6 single VAC C4 H41 single VAC C4 H42 single VAC C6 C12 single VAC C6 C13 single VAC C6 H6 single VAC C9 C30 single VAC C9 C31 single VAC C9 H9 single VAC C12 C16 single VAC C12 H121 single VAC C12 H122 single VAC C13 O15 double VAC C13 N19 single VAC C16 C55 double VAC C16 C59 single VAC N19 C20 single VAC N19 HN19 single VAC C20 C21 single VAC C20 C23 single VAC C20 H20 single VAC C21 C26 single VAC C21 O22 single VAC C21 H21 single VAC O22 HO22 single VAC C23 C40 double VAC C23 C25 single VAC C25 C26 single VAC C25 C37 double VAC C26 H261 single VAC C26 H262 single VAC C30 O36 double VAC C30 N86 single VAC C31 C33 single VAC C31 H311 single VAC C31 H312 single VAC C33 C45 double VAC C33 C49 single VAC C37 C38 single VAC C37 H37 single VAC C38 C39 double VAC C38 H38 single VAC C39 C40 single VAC C39 H39 single VAC C40 H40 single VAC C45 C46 single VAC C45 H45 single VAC C46 C47 double VAC C46 H46 single VAC C47 C48 single VAC C47 H47 single VAC C48 C49 double VAC C48 H48 single VAC C49 H49 single VAC C55 C56 single VAC C55 H55 single VAC C56 C57 double VAC C56 H56 single VAC C57 C58 single VAC C57 H57 single VAC C58 C59 double VAC C58 H58 single VAC C59 H59 single VAC C68 C69 single VAC C68 C76 single VAC C68 H681 single VAC C68 H682 single VAC C69 C71 single VAC C69 O70 single VAC C69 H69 single VAC O70 HO70 single VAC C71 C73 single VAC C71 N86 single VAC C71 H71 single VAC C73 C76 double VAC C73 C77 single VAC C76 C80 single VAC C77 C78 double VAC C77 H77 single VAC C78 C79 single VAC C78 H78 single VAC C79 C80 double VAC C79 H79 single VAC C80 H80 single VAC N86 HN86 single # data_comp_VAD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VAD CA C . 0.000 VAD CB C . 0.000 VAD CG1 C . 0.000 VAD CG2 C . 0.000 VAD C C . 0.000 VAD O O . 0.000 VAD OXT O . 0.000 VAD OE O . 0.000 VAD HA H . 0.000 VAD HB H . 0.000 VAD HG11 H . 0.000 VAD HG12 H . 0.000 VAD HG13 H . 0.000 VAD HG21 H . 0.000 VAD HG22 H . 0.000 VAD HG23 H . 0.000 VAD HXT H . 0.000 VAD HOE H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type VAD CA CB single VAD CA C single VAD CA OE single VAD CA HA single VAD CB CG1 single VAD CB CG2 single VAD CB HB single VAD CG1 HG11 single VAD CG1 HG12 single VAD CG1 HG13 single VAD CG2 HG21 single VAD CG2 HG22 single VAD CG2 HG23 single VAD C O double VAD C OXT single VAD OXT HXT single VAD OE HOE single # data_comp_VAF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VAF N N . 0.000 VAF CA C . 0.000 VAF CB C . 0.000 VAF CG1 C . 0.000 VAF CG2 C . 0.000 VAF CF C . 0.000 VAF CJ C . 0.000 VAF O O . 0.000 VAF HN1 H . 0.000 VAF HN2 H . 0.000 VAF HA H . 0.000 VAF HB H . 0.000 VAF HG11 H . 0.000 VAF HG12 H . 0.000 VAF HG13 H . 0.000 VAF HG21 H . 0.000 VAF HG22 H . 0.000 VAF HG23 H . 0.000 VAF HJ1 H . 0.000 VAF HJ2 H . 0.000 VAF HJ3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type VAF N CA single VAF N HN1 single VAF N HN2 single VAF CA CB single VAF CA CF single VAF CA HA single VAF CB CG1 single VAF CB CG2 single VAF CB HB single VAF CG1 HG11 single VAF CG1 HG12 single VAF CG1 HG13 single VAF CG2 HG21 single VAF CG2 HG22 single VAF CG2 HG23 single VAF CF O double VAF CF CJ single VAF CJ HJ1 single VAF CJ HJ2 single VAF CJ HJ3 single # data_comp_VAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VAN C1 C . 0.000 VAN N2 N . 1.000 VAN C3 C . 0.000 VAN C6 C . 0.000 VAN C7 C . 0.000 VAN C8 C . 0.000 VAN C9 C . 0.000 VAN C4 C . 0.000 VAN O5 O . 0.000 VAN N10 N . 0.000 VAN C11 C . 0.000 VAN C14 C . 0.000 VAN O15 O . 0.000 VAN C16 C . 0.000 VAN C17 C . 0.000 VAN C19 C . 0.000 VAN CL2 CL . 0.000 VAN C21 C . 0.000 VAN O22 O . 0.000 VAN C20 C . 0.000 VAN C18 C . 0.000 VAN C12 C . 0.000 VAN O13 O . 0.000 VAN N24 N . 0.000 VAN C25 C . 0.000 VAN C28 C . 0.000 VAN C29 C . 0.000 VAN O30 O . 0.000 VAN N31 N . 0.000 VAN C26 C . 0.000 VAN O27 O . 0.000 VAN N32 N . 0.000 VAN C33 C . 0.000 VAN C36 C . 0.000 VAN C38 C . 0.000 VAN C40 C . 0.000 VAN C41 C . 0.000 VAN O42 O . 0.000 VAN C39 C . 0.000 VAN C37 C . 0.000 VAN C34 C . 0.000 VAN O35 O . 0.000 VAN N43 N . 0.000 VAN C44 C . 0.000 VAN C47 C . 0.000 VAN C48 C . 0.000 VAN C50 C . 0.000 VAN C52 C . 0.000 VAN O53 O . 0.000 VAN C51 C . 0.000 VAN C49 C . 0.000 VAN C45 C . 0.000 VAN O46 O . 0.000 VAN N54 N . 0.000 VAN C55 C . 0.000 VAN C58 C . 0.000 VAN O59 O . 0.000 VAN C60 C . 0.000 VAN C61 C . 0.000 VAN C63 C . 0.000 VAN C65 C . 0.000 VAN O66 O . 0.000 VAN C64 C . 0.000 VAN CL6 CL . 0.000 VAN C62 C . 0.000 VAN C56 C . 0.000 VAN O57 O . 0.000 VAN N68 N . 0.000 VAN C69 C . 0.000 VAN C72 C . 0.000 VAN C73 C . 0.000 VAN C75 C . 0.000 VAN O79 O . 0.000 VAN C76 C . 0.000 VAN C77 C . 0.000 VAN O78 O . 0.000 VAN C74 C . 0.000 VAN C70 C . 0.000 VAN O71 O . 0.000 VAN O80 O . 0.000 VAN 'C1'' C . 0.000 VAN 'C2'' C . 0.000 VAN 'O2'' O . 0.000 VAN 'C3'' C . 0.000 VAN 'O3'' O . 0.000 VAN 'C4'' C . 0.000 VAN 'O4'' O . 0.000 VAN 'C5'' C . 0.000 VAN 'O5'' O . 0.000 VAN 'C6'' C . 0.000 VAN 'O6'' O . 0.000 VAN C1" C . 0.000 VAN C2" C . 0.000 VAN C3" C . 0.000 VAN N3" N . 1.000 VAN C3M C . 0.000 VAN C4" C . 0.000 VAN O4" O . 0.000 VAN C5" C . 0.000 VAN O5" O . 0.000 VAN C5M C . 0.000 VAN H11 H . 0.000 VAN H12 H . 0.000 VAN H13 H . 0.000 VAN HN21 H . 0.000 VAN HN22 H . 0.000 VAN H3 H . 0.000 VAN H61 H . 0.000 VAN H62 H . 0.000 VAN H7 H . 0.000 VAN H81 H . 0.000 VAN H82 H . 0.000 VAN H83 H . 0.000 VAN H91 H . 0.000 VAN H92 H . 0.000 VAN H93 H . 0.000 VAN HN0 H . 0.000 VAN H_11 H . 0.000 VAN H14 H . 0.000 VAN HO5 H . 0.000 VAN H17 H . 0.000 VAN H20 H . 0.000 VAN H18 H . 0.000 VAN HN4 H . 0.000 VAN H25 H . 0.000 VAN H281 H . 0.000 VAN H282 H . 0.000 VAN HN11 H . 0.000 VAN HN12 H . 0.000 VAN HN3 H . 0.000 VAN H33 H . 0.000 VAN H38 H . 0.000 VAN H37 H . 0.000 VAN HN43 H . 0.000 VAN H44 H . 0.000 VAN H48 H . 0.000 VAN HO3 H . 0.000 VAN H51 H . 0.000 VAN H49 H . 0.000 VAN HN5 H . 0.000 VAN H55 H . 0.000 VAN H58 H . 0.000 VAN HO9 H . 0.000 VAN H_61 H . 0.000 VAN H63 H . 0.000 VAN H_62 H . 0.000 VAN HN8 H . 0.000 VAN H69 H . 0.000 VAN HO7 H . 0.000 VAN H76 H . 0.000 VAN HO8 H . 0.000 VAN H74 H . 0.000 VAN HO0 H . 0.000 VAN 'H1'' H . 0.000 VAN 'H2'' H . 0.000 VAN 'H3'' H . 0.000 VAN 'HO3'' H . 0.000 VAN 'H4'' H . 0.000 VAN 'HO4'' H . 0.000 VAN 'H5'' H . 0.000 VAN 'H6'1' H . 0.000 VAN 'H6'2' H . 0.000 VAN 'HO6'' H . 0.000 VAN H1" H . 0.000 VAN H2"1 H . 0.000 VAN H2"2 H . 0.000 VAN HN31 H . 0.000 VAN HN32 H . 0.000 VAN HN33 H . 0.000 VAN H3M1 H . 0.000 VAN H3M2 H . 0.000 VAN H3M3 H . 0.000 VAN H4" H . 0.000 VAN HO4" H . 0.000 VAN H5" H . 0.000 VAN H5M1 H . 0.000 VAN H5M2 H . 0.000 VAN H5M3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type VAN C1 N2 single VAN C1 H11 single VAN C1 H12 single VAN C1 H13 single VAN N2 C3 single VAN N2 HN21 single VAN N2 HN22 single VAN C3 C6 single VAN C3 C4 single VAN C3 H3 single VAN C6 C7 single VAN C6 H61 single VAN C6 H62 single VAN C7 C8 single VAN C7 C9 single VAN C7 H7 single VAN C8 H81 single VAN C8 H82 single VAN C8 H83 single VAN C9 H91 single VAN C9 H92 single VAN C9 H93 single VAN C4 O5 double VAN C4 N10 single VAN N10 C11 single VAN N10 HN0 single VAN C11 C14 single VAN C11 C12 single VAN C11 H_11 single VAN C14 O15 single VAN C14 C16 single VAN C14 H14 single VAN O15 HO5 single VAN C16 C17 double VAN C16 C18 single VAN C17 C19 single VAN C17 H17 single VAN C19 CL2 single VAN C19 C21 double VAN C21 O22 single VAN C21 C20 single VAN O22 C40 single VAN C20 C18 double VAN C20 H20 single VAN C18 H18 single VAN C12 O13 double VAN C12 N24 single VAN N24 C25 single VAN N24 HN4 single VAN C25 C28 single VAN C25 C26 single VAN C25 H25 single VAN C28 C29 single VAN C28 H281 single VAN C28 H282 single VAN C29 O30 double VAN C29 N31 single VAN N31 HN11 single VAN N31 HN12 single VAN C26 O27 double VAN C26 N32 single VAN N32 C33 single VAN N32 HN3 single VAN C33 C36 single VAN C33 C34 single VAN C33 H33 single VAN C36 C38 double VAN C36 C37 single VAN C38 C40 single VAN C38 H38 single VAN C40 C41 double VAN C41 O42 single VAN C41 C39 single VAN O42 'C1'' single VAN C39 C37 double VAN C39 O66 single VAN C37 H37 single VAN C34 O35 double VAN C34 N43 single VAN N43 C44 single VAN N43 HN43 single VAN C44 C47 single VAN C44 C45 single VAN C44 H44 single VAN C47 C48 double VAN C47 C49 single VAN C48 C50 single VAN C48 H48 single VAN C50 C52 double VAN C50 C73 single VAN C52 O53 single VAN C52 C51 single VAN O53 HO3 single VAN C51 C49 double VAN C51 H51 single VAN C49 H49 single VAN C45 O46 double VAN C45 N54 single VAN N54 C55 single VAN N54 HN5 single VAN C55 C58 single VAN C55 C56 single VAN C55 H55 single VAN C58 O59 single VAN C58 C60 single VAN C58 H58 single VAN O59 HO9 single VAN C60 C61 double VAN C60 C62 single VAN C61 C63 single VAN C61 H_61 single VAN C63 C65 double VAN C63 H63 single VAN C65 O66 single VAN C65 C64 single VAN C64 CL6 single VAN C64 C62 double VAN C62 H_62 single VAN C56 O57 double VAN C56 N68 single VAN N68 C69 single VAN N68 HN8 single VAN C69 C72 single VAN C69 C70 single VAN C69 H69 single VAN C72 C73 double VAN C72 C74 single VAN C73 C75 single VAN C75 O79 single VAN C75 C76 double VAN O79 HO7 single VAN C76 C77 single VAN C76 H76 single VAN C77 O78 single VAN C77 C74 double VAN O78 HO8 single VAN C74 H74 single VAN C70 O71 double VAN C70 O80 single VAN O80 HO0 single VAN 'C1'' 'C2'' single VAN 'C1'' 'O5'' single VAN 'C1'' 'H1'' single VAN 'C2'' 'C3'' single VAN 'C2'' 'O2'' single VAN 'C2'' 'H2'' single VAN 'O2'' C1" single VAN 'C3'' 'C4'' single VAN 'C3'' 'O3'' single VAN 'C3'' 'H3'' single VAN 'O3'' 'HO3'' single VAN 'C4'' 'C5'' single VAN 'C4'' 'O4'' single VAN 'C4'' 'H4'' single VAN 'O4'' 'HO4'' single VAN 'C5'' 'O5'' single VAN 'C5'' 'C6'' single VAN 'C5'' 'H5'' single VAN 'C6'' 'O6'' single VAN 'C6'' 'H6'1' single VAN 'C6'' 'H6'2' single VAN 'O6'' 'HO6'' single VAN C1" C2" single VAN C1" O5" single VAN C1" H1" single VAN C2" C3" single VAN C2" H2"1 single VAN C2" H2"2 single VAN C3" C4" single VAN C3" N3" single VAN C3" C3M single VAN N3" HN31 single VAN N3" HN32 single VAN N3" HN33 single VAN C3M H3M1 single VAN C3M H3M2 single VAN C3M H3M3 single VAN C4" C5" single VAN C4" O4" single VAN C4" H4" single VAN O4" HO4" single VAN C5" O5" single VAN C5" C5M single VAN C5" H5" single VAN C5M H5M1 single VAN C5M H5M2 single VAN C5M H5M3 single # data_comp_VAS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VAS C1 C . 0.000 VAS C2 C . 0.000 VAS C C . 0.000 VAS O O . 0.000 VAS 'C1'' C . 0.000 VAS 'C2'' C . 0.000 VAS 'C3'' C . 0.000 VAS H11 H . 0.000 VAS H12 H . 0.000 VAS H13 H . 0.000 VAS H2 H . 0.000 VAS 'H1'' H . 0.000 VAS 'H2'1' H . 0.000 VAS 'H2'2' H . 0.000 VAS 'H2'3' H . 0.000 VAS 'H3'1' H . 0.000 VAS 'H3'2' H . 0.000 VAS 'H3'3' 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 VAS C1 C2 single VAS C1 H11 single VAS C1 H12 single VAS C1 H13 single VAS C2 'C1'' single VAS C2 C single VAS C2 H2 single VAS C O double VAS 'C1'' 'C2'' single VAS 'C1'' 'C3'' single VAS 'C1'' 'H1'' single VAS 'C2'' 'H2'1' single VAS 'C2'' 'H2'2' single VAS 'C2'' 'H2'3' single VAS 'C3'' 'H3'1' single VAS 'C3'' 'H3'2' single VAS 'C3'' 'H3'3' single # data_comp_VAX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VAX C1 C . 0.000 VAX N2 N . 1.000 VAX C3 C . 0.000 VAX C6 C . 0.000 VAX C7 C . 0.000 VAX C8 C . 0.000 VAX C9 C . 0.000 VAX C4 C . 0.000 VAX O5 O . 0.000 VAX N10 N . 0.000 VAX C11 C . 0.000 VAX C14 C . 0.000 VAX O15 O . 0.000 VAX C16 C . 0.000 VAX C17 C . 0.000 VAX C19 C . 0.000 VAX CL2 CL . 0.000 VAX C21 C . 0.000 VAX O22 O . 0.000 VAX C20 C . 0.000 VAX C18 C . 0.000 VAX C12 C . 0.000 VAX O13 O . 0.000 VAX N24 N . 0.000 VAX C25 C . 0.000 VAX C28 C . 0.000 VAX C29 C . 0.000 VAX O30 O . 0.000 VAX N31 N . 0.000 VAX C26 C . 0.000 VAX O27 O . 0.000 VAX N32 N . 0.000 VAX C33 C . 0.000 VAX C36 C . 0.000 VAX C38 C . 0.000 VAX C40 C . 0.000 VAX C41 C . 0.000 VAX O42 O . 0.000 VAX C39 C . 0.000 VAX C37 C . 0.000 VAX C34 C . 0.000 VAX O35 O . 0.000 VAX N43 N . 0.000 VAX C44 C . 0.000 VAX C47 C . 0.000 VAX C48 C . 0.000 VAX C50 C . 0.000 VAX C52 C . 0.000 VAX O53 O . 0.000 VAX C51 C . 0.000 VAX C49 C . 0.000 VAX C45 C . 0.000 VAX O46 O . 0.000 VAX N54 N . 0.000 VAX C55 C . 0.000 VAX C58 C . 0.000 VAX O59 O . 0.000 VAX C60 C . 0.000 VAX C61 C . 0.000 VAX C63 C . 0.000 VAX C65 C . 0.000 VAX O66 O . 0.000 VAX C64 C . 0.000 VAX CL6 CL . 0.000 VAX C62 C . 0.000 VAX C56 C . 0.000 VAX O57 O . 0.000 VAX N68 N . 0.000 VAX C69 C . 0.000 VAX C72 C . 0.000 VAX C73 C . 0.000 VAX C75 C . 0.000 VAX O79 O . 0.000 VAX C76 C . 0.000 VAX C77 C . 0.000 VAX O78 O . 0.000 VAX C74 C . 0.000 VAX C70 C . 0.000 VAX O71 O . 0.000 VAX O80 O . 0.000 VAX C81 C . 0.000 VAX O82 O . 0.000 VAX C83 C . 0.000 VAX C84 C . 0.000 VAX C85 C . 0.000 VAX O86 O . 0.000 VAX C87 C . 0.000 VAX N88 N . 1.000 VAX C89 C . 0.000 VAX C90 C . 0.000 VAX 'C1'' C . 0.000 VAX 'C2'' C . 0.000 VAX 'O2'' O . 0.000 VAX 'C3'' C . 0.000 VAX 'O3'' O . 0.000 VAX 'C4'' C . 0.000 VAX 'O4'' O . 0.000 VAX 'C5'' C . 0.000 VAX 'O5'' O . 0.000 VAX 'C6'' C . 0.000 VAX 'O6'' O . 0.000 VAX C1" C . 0.000 VAX C2" C . 0.000 VAX C3" C . 0.000 VAX N3" N . 1.000 VAX C3M C . 0.000 VAX C4" C . 0.000 VAX O4" O . 0.000 VAX C5" C . 0.000 VAX O5" O . 0.000 VAX C5M C . 0.000 VAX H11 H . 0.000 VAX H12 H . 0.000 VAX H13 H . 0.000 VAX HN21 H . 0.000 VAX HN22 H . 0.000 VAX H3 H . 0.000 VAX H61 H . 0.000 VAX H62 H . 0.000 VAX H7 H . 0.000 VAX H81 H . 0.000 VAX H82 H . 0.000 VAX H83 H . 0.000 VAX H91 H . 0.000 VAX H92 H . 0.000 VAX H93 H . 0.000 VAX HN0 H . 0.000 VAX H_11 H . 0.000 VAX H14 H . 0.000 VAX HO5 H . 0.000 VAX H17 H . 0.000 VAX H20 H . 0.000 VAX H18 H . 0.000 VAX HN4 H . 0.000 VAX H25 H . 0.000 VAX H281 H . 0.000 VAX H282 H . 0.000 VAX HN11 H . 0.000 VAX HN12 H . 0.000 VAX HN2 H . 0.000 VAX H33 H . 0.000 VAX H38 H . 0.000 VAX H37 H . 0.000 VAX HN3 H . 0.000 VAX H44 H . 0.000 VAX H48 H . 0.000 VAX HO3 H . 0.000 VAX H51 H . 0.000 VAX H49 H . 0.000 VAX HN5 H . 0.000 VAX H55 H . 0.000 VAX H58 H . 0.000 VAX H_61 H . 0.000 VAX H63 H . 0.000 VAX H_62 H . 0.000 VAX HN8 H . 0.000 VAX H69 H . 0.000 VAX HO7 H . 0.000 VAX H76 H . 0.000 VAX HO8 H . 0.000 VAX H74 H . 0.000 VAX HO0 H . 0.000 VAX H_81 H . 0.000 VAX H_83 H . 0.000 VAX H841 H . 0.000 VAX H842 H . 0.000 VAX H843 H . 0.000 VAX H85 H . 0.000 VAX HO6 H . 0.000 VAX HN81 H . 0.000 VAX HN82 H . 0.000 VAX HN83 H . 0.000 VAX H891 H . 0.000 VAX H892 H . 0.000 VAX H893 H . 0.000 VAX H901 H . 0.000 VAX H902 H . 0.000 VAX 'H1'' H . 0.000 VAX 'H2'' H . 0.000 VAX 'H3'' H . 0.000 VAX 'HO3'' H . 0.000 VAX 'H4'' H . 0.000 VAX 'HO4'' H . 0.000 VAX 'H5'' H . 0.000 VAX 'H6'1' H . 0.000 VAX 'H6'2' H . 0.000 VAX 'HO6'' H . 0.000 VAX H1" H . 0.000 VAX H2"1 H . 0.000 VAX H2"2 H . 0.000 VAX HN31 H . 0.000 VAX HN32 H . 0.000 VAX HN33 H . 0.000 VAX H3M1 H . 0.000 VAX H3M2 H . 0.000 VAX H3M3 H . 0.000 VAX H4" H . 0.000 VAX HO4" H . 0.000 VAX H5" H . 0.000 VAX H5M1 H . 0.000 VAX H5M2 H . 0.000 VAX H5M3 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type VAX C1 N2 single VAX C1 H11 single VAX C1 H12 single VAX C1 H13 single VAX N2 C3 single VAX N2 HN21 single VAX N2 HN22 single VAX C3 C6 single VAX C3 C4 single VAX C3 H3 single VAX C6 C7 single VAX C6 H61 single VAX C6 H62 single VAX C7 C8 single VAX C7 C9 single VAX C7 H7 single VAX C8 H81 single VAX C8 H82 single VAX C8 H83 single VAX C9 H91 single VAX C9 H92 single VAX C9 H93 single VAX C4 O5 double VAX C4 N10 single VAX N10 C11 single VAX N10 HN0 single VAX C11 C14 single VAX C11 C12 single VAX C11 H_11 single VAX C14 O15 single VAX C14 C16 single VAX C14 H14 single VAX O15 HO5 single VAX C16 C17 double VAX C16 C18 single VAX C17 C19 single VAX C17 H17 single VAX C19 CL2 single VAX C19 C21 double VAX C21 O22 single VAX C21 C20 single VAX O22 C40 single VAX C20 C18 double VAX C20 H20 single VAX C18 H18 single VAX C12 O13 double VAX C12 N24 single VAX N24 C25 single VAX N24 HN4 single VAX C25 C28 single VAX C25 C26 single VAX C25 H25 single VAX C28 C29 single VAX C28 H281 single VAX C28 H282 single VAX C29 O30 double VAX C29 N31 single VAX N31 HN11 single VAX N31 HN12 single VAX C26 O27 double VAX C26 N32 single VAX N32 C33 single VAX N32 HN2 single VAX C33 C36 single VAX C33 C34 single VAX C33 H33 single VAX C36 C38 double VAX C36 C37 single VAX C38 C40 single VAX C38 H38 single VAX C40 C41 double VAX C41 O42 single VAX C41 C39 single VAX O42 'C1'' single VAX C39 C37 double VAX C39 O66 single VAX C37 H37 single VAX C34 O35 double VAX C34 N43 single VAX N43 C44 single VAX N43 HN3 single VAX C44 C47 single VAX C44 C45 single VAX C44 H44 single VAX C47 C48 double VAX C47 C49 single VAX C48 C50 single VAX C48 H48 single VAX C50 C52 double VAX C50 C73 single VAX C52 O53 single VAX C52 C51 single VAX O53 HO3 single VAX C51 C49 double VAX C51 H51 single VAX C49 H49 single VAX C45 O46 double VAX C45 N54 single VAX N54 C55 single VAX N54 HN5 single VAX C55 C58 single VAX C55 C56 single VAX C55 H55 single VAX C58 O59 single VAX C58 C60 single VAX C58 H58 single VAX O59 C81 single VAX C60 C61 double VAX C60 C62 single VAX C61 C63 single VAX C61 H_61 single VAX C63 C65 double VAX C63 H63 single VAX C65 O66 single VAX C65 C64 single VAX C64 CL6 single VAX C64 C62 double VAX C62 H_62 single VAX C56 O57 double VAX C56 N68 single VAX N68 C69 single VAX N68 HN8 single VAX C69 C72 single VAX C69 C70 single VAX C69 H69 single VAX C72 C73 double VAX C72 C74 single VAX C73 C75 single VAX C75 O79 single VAX C75 C76 double VAX O79 HO7 single VAX C76 C77 single VAX C76 H76 single VAX C77 O78 single VAX C77 C74 double VAX O78 HO8 single VAX C74 H74 single VAX C70 O71 double VAX C70 O80 single VAX O80 HO0 single VAX C81 O82 single VAX C81 C90 single VAX C81 H_81 single VAX O82 C83 single VAX C83 C84 single VAX C83 C85 single VAX C83 H_83 single VAX C84 H841 single VAX C84 H842 single VAX C84 H843 single VAX C85 C87 single VAX C85 O86 single VAX C85 H85 single VAX O86 HO6 single VAX C87 N88 single VAX C87 C89 single VAX C87 C90 single VAX N88 HN81 single VAX N88 HN82 single VAX N88 HN83 single VAX C89 H891 single VAX C89 H892 single VAX C89 H893 single VAX C90 H901 single VAX C90 H902 single VAX 'C1'' 'C2'' single VAX 'C1'' 'O5'' single VAX 'C1'' 'H1'' single VAX 'C2'' 'C3'' single VAX 'C2'' 'O2'' single VAX 'C2'' 'H2'' single VAX 'O2'' C1" single VAX 'C3'' 'C4'' single VAX 'C3'' 'O3'' single VAX 'C3'' 'H3'' single VAX 'O3'' 'HO3'' single VAX 'C4'' 'C5'' single VAX 'C4'' 'O4'' single VAX 'C4'' 'H4'' single VAX 'O4'' 'HO4'' single VAX 'C5'' 'O5'' single VAX 'C5'' 'C6'' single VAX 'C5'' 'H5'' single VAX 'C6'' 'O6'' single VAX 'C6'' 'H6'1' single VAX 'C6'' 'H6'2' single VAX 'O6'' 'HO6'' single VAX C1" C2" single VAX C1" O5" single VAX C1" H1" single VAX C2" C3" single VAX C2" H2"1 single VAX C2" H2"2 single VAX C3" C4" single VAX C3" N3" single VAX C3" C3M single VAX N3" HN31 single VAX N3" HN32 single VAX N3" HN33 single VAX C3M H3M1 single VAX C3M H3M2 single VAX C3M H3M3 single VAX C4" C5" single VAX C4" O4" single VAX C4" H4" single VAX O4" HO4" single VAX C5" O5" single VAX C5" C5M single VAX C5" H5" single VAX C5M H5M1 single VAX C5M H5M2 single VAX C5M H5M3 single # data_comp_VDX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VDX O2 O . 0.000 VDX O3 O . 0.000 VDX C1 C . 0.000 VDX C2 C . 0.000 VDX C3 C . 0.000 VDX C4 C . 0.000 VDX C5 C . 0.000 VDX C6 C . 0.000 VDX C7 C . 0.000 VDX C8 C . 0.000 VDX C9 C . 0.000 VDX C10 C . 0.000 VDX C11 C . 0.000 VDX C12 C . 0.000 VDX C13 C . 0.000 VDX C14 C . 0.000 VDX C15 C . 0.000 VDX C16 C . 0.000 VDX C17 C . 0.000 VDX C18 C . 0.000 VDX C19 C . 0.000 VDX C20 C . 0.000 VDX C21 C . 0.000 VDX C22 C . 0.000 VDX C23 C . 0.000 VDX C24 C . 0.000 VDX C25 C . 0.000 VDX C26 C . 0.000 VDX C27 C . 0.000 VDX O1 O . 0.000 VDX H261 H . 0.000 VDX H262 H . 0.000 VDX H263 H . 0.000 VDX HO3 H . 0.000 VDX H271 H . 0.000 VDX H272 H . 0.000 VDX H273 H . 0.000 VDX H241 H . 0.000 VDX H242 H . 0.000 VDX H231 H . 0.000 VDX H232 H . 0.000 VDX H221 H . 0.000 VDX H222 H . 0.000 VDX H211 H . 0.000 VDX H212 H . 0.000 VDX H213 H . 0.000 VDX H201 H . 0.000 VDX H171 H . 0.000 VDX H161 H . 0.000 VDX H162 H . 0.000 VDX H151 H . 0.000 VDX H152 H . 0.000 VDX H141 H . 0.000 VDX H181 H . 0.000 VDX H182 H . 0.000 VDX H183 H . 0.000 VDX H121 H . 0.000 VDX H122 H . 0.000 VDX H111 H . 0.000 VDX H112 H . 0.000 VDX H91 H . 0.000 VDX H92 H . 0.000 VDX H71 H . 0.000 VDX H61 H . 0.000 VDX H41 H . 0.000 VDX H42 H . 0.000 VDX H31 H . 0.000 VDX HO2 H . 0.000 VDX H21 H . 0.000 VDX H22 H . 0.000 VDX H11 H . 0.000 VDX HO1 H . 0.000 VDX H191 H . 0.000 VDX H192 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type VDX O2 C3 single VDX O2 HO2 single VDX O3 C25 single VDX O3 HO3 single VDX C1 C2 single VDX C1 C10 single VDX C1 O1 single VDX C1 H11 single VDX C2 C3 single VDX C2 H21 single VDX C2 H22 single VDX C3 C4 single VDX C3 H31 single VDX C4 C5 single VDX C4 H41 single VDX C4 H42 single VDX C5 C6 double VDX C5 C10 single VDX C6 C7 single VDX C6 H61 single VDX C7 C8 double VDX C7 H71 single VDX C8 C9 single VDX C8 C14 single VDX C9 C11 single VDX C9 H91 single VDX C9 H92 single VDX C10 C19 double VDX C11 C12 single VDX C11 H111 single VDX C11 H112 single VDX C12 C13 single VDX C12 H121 single VDX C12 H122 single VDX C13 C14 single VDX C13 C17 single VDX C13 C18 single VDX C14 C15 single VDX C14 H141 single VDX C15 C16 single VDX C15 H151 single VDX C15 H152 single VDX C16 C17 single VDX C16 H161 single VDX C16 H162 single VDX C17 C20 single VDX C17 H171 single VDX C18 H181 single VDX C18 H182 single VDX C18 H183 single VDX C19 H191 single VDX C19 H192 single VDX C20 C21 single VDX C20 C22 single VDX C20 H201 single VDX C21 H211 single VDX C21 H212 single VDX C21 H213 single VDX C22 C23 single VDX C22 H221 single VDX C22 H222 single VDX C23 C24 single VDX C23 H231 single VDX C23 H232 single VDX C24 C25 single VDX C24 H241 single VDX C24 H242 single VDX C25 C26 single VDX C25 C27 single VDX C26 H261 single VDX C26 H262 single VDX C26 H263 single VDX C27 H271 single VDX C27 H272 single VDX C27 H273 single VDX O1 HO1 single # data_comp_VG1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VG1 C1 C . 0.000 VG1 C2 C . 0.000 VG1 C3 C . 0.000 VG1 C4 C . 0.000 VG1 C5 C . 0.000 VG1 C6 C . 0.000 VG1 O1 O . 0.000 VG1 O2 O . 0.000 VG1 O3 O . 0.000 VG1 O4 O . 0.000 VG1 O5 O . 0.000 VG1 O6 O . 0.000 VG1 P P . 0.000 VG1 OP1 O . 0.000 VG1 OP2 O . 0.000 VG1 OP3 O . 0.000 VG1 V V . 0.000 VG1 OV1 O . 0.000 VG1 OV2 O . 0.000 VG1 OV3 O . 0.000 VG1 HTV H . 0.000 VG1 HOP1 H . 0.000 VG1 HOP2 H . 0.000 VG1 H61 H . 0.000 VG1 H62 H . 0.000 VG1 H5 H . 0.000 VG1 H1 H . 0.000 VG1 H2 H . 0.000 VG1 H4 H . 0.000 VG1 H3 H . 0.000 VG1 HO2 H . 0.000 VG1 HO3 H . 0.000 VG1 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 VG1 C1 C2 single VG1 C1 O1 single VG1 C1 O5 single VG1 C1 H1 single VG1 C2 C3 single VG1 C2 O2 single VG1 C2 H2 single VG1 C3 C4 single VG1 C3 O3 single VG1 C3 H3 single VG1 C4 C5 single VG1 C4 O4 single VG1 C4 H4 single VG1 C5 C6 single VG1 C5 O5 single VG1 C5 H5 single VG1 C6 O6 single VG1 C6 H61 single VG1 C6 H62 single VG1 O1 P single VG1 O2 HO2 single VG1 O3 HO3 single VG1 O4 HO4 single VG1 O6 V single VG1 P OP1 single VG1 P OP2 single VG1 P OP3 double VG1 OP1 HOP1 single VG1 OP2 HOP2 single VG1 V OV1 single VG1 V OV2 double VG1 V OV3 double VG1 OV1 HTV single # data_comp_VK3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VK3 C1K C . 0.000 VK3 O1K O . 0.000 VK3 C2K C . 0.000 VK3 C3K C . 0.000 VK3 C4K C . 0.000 VK3 O4K O . 0.000 VK3 C5K C . 0.000 VK3 C6K C . 0.000 VK3 C7K C . 0.000 VK3 C8K C . 0.000 VK3 C9K C . 0.000 VK3 C10 C . 0.000 VK3 C11 C . 0.000 VK3 H111 H . 0.000 VK3 H112 H . 0.000 VK3 H113 H . 0.000 VK3 H2K1 H . 0.000 VK3 H9K1 H . 0.000 VK3 H8K1 H . 0.000 VK3 H7K1 H . 0.000 VK3 H6K1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type VK3 C1K O1K double VK3 C1K C2K single VK3 C1K C10 single VK3 C2K C3K double VK3 C2K H2K1 single VK3 C3K C4K single VK3 C3K C11 single VK3 C4K O4K double VK3 C4K C5K single VK3 C5K C6K double VK3 C5K C10 single VK3 C6K C7K single VK3 C6K H6K1 single VK3 C7K C8K double VK3 C7K H7K1 single VK3 C8K C9K single VK3 C8K H8K1 single VK3 C9K C10 double VK3 C9K H9K1 single VK3 C11 H111 single VK3 C11 H112 single VK3 C11 H113 single # data_comp_VX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VX P1 P . 0.000 VX O1 O . 0.000 VX O2 O . 0.000 VX C1 C . 0.000 VX C2 C . 0.000 VX C3 C . 0.000 VX H1 H . 0.000 VX H2 H . 0.000 VX H3 H . 0.000 VX H21 H . 0.000 VX H22 H . 0.000 VX H31 H . 0.000 VX H32 H . 0.000 VX 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 VX P1 O1 double VX P1 O2 single VX P1 C1 single VX O2 C2 single VX C1 H1 single VX C1 H2 single VX C1 H3 single VX C2 C3 single VX C2 H21 single VX C2 H22 single VX C3 H31 single VX C3 H32 single VX C3 H33 single # data_comp_VXA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VXA P1 P . 0.000 VXA O1 O . 0.000 VXA O2 O . -1.000 VXA C1 C . 0.000 VXA H11 H . 0.000 VXA H12 H . 0.000 VXA H13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type VXA P1 O1 double VXA P1 O2 single VXA P1 C1 single VXA C1 H11 single VXA C1 H12 single VXA C1 H13 single # data_comp_W01 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W01 O1 O . 0.000 W01 N2 N . 0.000 W01 C3 C . 0.000 W01 CM3 C . 0.000 W01 C4 C . 0.000 W01 C5 C . 0.000 W01 C1C C . 0.000 W01 C2C C . 0.000 W01 C3C C . 0.000 W01 O1B O . 0.000 W01 C1B C . 0.000 W01 C2B C . 0.000 W01 CM2 C . 0.000 W01 C3B C . 0.000 W01 C4B C . 0.000 W01 C5B C . 0.000 W01 C6B C . 0.000 W01 CM6 C . 0.000 W01 C2A C . 0.000 W01 N1A N . 0.000 W01 N3A N . 0.000 W01 N4A N . 0.000 W01 CM4 C . 0.000 W01 N5A N . 0.000 W01 HM31 H . 0.000 W01 HM32 H . 0.000 W01 HM33 H . 0.000 W01 H4 H . 0.000 W01 H1C1 H . 0.000 W01 H1C2 H . 0.000 W01 H2C1 H . 0.000 W01 H2C2 H . 0.000 W01 H3C1 H . 0.000 W01 H3C2 H . 0.000 W01 HM21 H . 0.000 W01 HM22 H . 0.000 W01 HM23 H . 0.000 W01 H3B H . 0.000 W01 H5B H . 0.000 W01 HM61 H . 0.000 W01 HM62 H . 0.000 W01 HM63 H . 0.000 W01 HM41 H . 0.000 W01 HM42 H . 0.000 W01 HM43 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W01 O1 N2 single W01 O1 C5 single W01 N2 C3 double W01 C3 CM3 single W01 C3 C4 single W01 CM3 HM31 single W01 CM3 HM32 single W01 CM3 HM33 single W01 C4 C5 double W01 C4 H4 single W01 C5 C1C single W01 C1C C2C single W01 C1C H1C1 single W01 C1C H1C2 single W01 C2C C3C single W01 C2C H2C1 single W01 C2C H2C2 single W01 C3C O1B single W01 C3C H3C1 single W01 C3C H3C2 single W01 O1B C1B single W01 C1B C2B AROM W01 C1B C6B AROM W01 C2B CM2 single W01 C2B C3B AROM W01 CM2 HM21 single W01 CM2 HM22 single W01 CM2 HM23 single W01 C3B C4B AROM W01 C3B H3B single W01 C4B C5B AROM W01 C4B C2A single W01 C5B C6B AROM W01 C5B H5B single W01 C6B CM6 single W01 CM6 HM61 single W01 CM6 HM62 single W01 CM6 HM63 single W01 C2A N1A single W01 C2A N3A double W01 N1A N5A double W01 N3A N4A single W01 N4A N5A single W01 N4A CM4 single W01 CM4 HM41 single W01 CM4 HM42 single W01 CM4 HM43 single # data_comp_W02 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W02 O1 O . 0.000 W02 N2 N . 0.000 W02 C3 C . 0.000 W02 CM3 C . 0.000 W02 C4 C . 0.000 W02 C5 C . 0.000 W02 C1C C . 0.000 W02 C2C C . 0.000 W02 C3C C . 0.000 W02 O1B O . 0.000 W02 C1B C . 0.000 W02 C2B C . 0.000 W02 CM2 C . 0.000 W02 C3B C . 0.000 W02 C4B C . 0.000 W02 C5B C . 0.000 W02 C6B C . 0.000 W02 CM6 C . 0.000 W02 N2A N . 0.000 W02 N1A N . 0.000 W02 N3A N . 0.000 W02 C4A C . 0.000 W02 CM4 C . 0.000 W02 N5A N . 0.000 W02 HM33 H . 0.000 W02 HM32 H . 0.000 W02 HM31 H . 0.000 W02 H4 H . 0.000 W02 H1C2 H . 0.000 W02 H1C1 H . 0.000 W02 H2C2 H . 0.000 W02 H2C1 H . 0.000 W02 H3C2 H . 0.000 W02 H3C1 H . 0.000 W02 HM23 H . 0.000 W02 HM22 H . 0.000 W02 HM21 H . 0.000 W02 H3B H . 0.000 W02 H5B H . 0.000 W02 HM63 H . 0.000 W02 HM62 H . 0.000 W02 HM61 H . 0.000 W02 HM43 H . 0.000 W02 HM42 H . 0.000 W02 HM41 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W02 O1 N2 single W02 O1 C5 single W02 N2 C3 double W02 C3 CM3 single W02 C3 C4 single W02 CM3 HM31 single W02 CM3 HM32 single W02 CM3 HM33 single W02 C4 C5 double W02 C4 H4 single W02 C5 C1C single W02 C1C C2C single W02 C1C H1C1 single W02 C1C H1C2 single W02 C2C C3C single W02 C2C H2C1 single W02 C2C H2C2 single W02 C3C O1B single W02 C3C H3C1 single W02 C3C H3C2 single W02 O1B C1B single W02 C1B C2B AROM W02 C1B C6B AROM W02 C2B CM2 single W02 C2B C3B AROM W02 CM2 HM21 single W02 CM2 HM22 single W02 CM2 HM23 single W02 C3B C4B AROM W02 C3B H3B single W02 C4B C5B AROM W02 C4B N2A single W02 C5B C6B AROM W02 C5B H5B single W02 C6B CM6 single W02 CM6 HM61 single W02 CM6 HM62 single W02 CM6 HM63 single W02 N2A N1A single W02 N2A N3A single W02 N1A N5A double W02 N3A C4A double W02 C4A CM4 single W02 C4A N5A single W02 CM4 HM43 single W02 CM4 HM42 single W02 CM4 HM41 single # data_comp_W03 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W03 O1 O . 0.000 W03 N2 N . 0.000 W03 C3 C . 0.000 W03 CM3 C . 0.000 W03 C4 C . 0.000 W03 C5 C . 0.000 W03 C1C C . 0.000 W03 C2C C . 0.000 W03 C3C C . 0.000 W03 O1B O . 0.000 W03 C1B C . 0.000 W03 C2B C . 0.000 W03 CM2 C . 0.000 W03 C3B C . 0.000 W03 C4B C . 0.000 W03 C5B C . 0.000 W03 C6B C . 0.000 W03 CM6 C . 0.000 W03 C2A C . 0.000 W03 C1A C . 0.000 W03 N3A N . 0.000 W03 C4A C . 0.000 W03 CM4 C . 0.000 W03 O5A O . 0.000 W03 HM33 H . 0.000 W03 HM32 H . 0.000 W03 HM31 H . 0.000 W03 H4 H . 0.000 W03 H1C2 H . 0.000 W03 H1C1 H . 0.000 W03 H2C2 H . 0.000 W03 H2C1 H . 0.000 W03 H3C2 H . 0.000 W03 H3C1 H . 0.000 W03 HM23 H . 0.000 W03 HM22 H . 0.000 W03 HM21 H . 0.000 W03 H3B H . 0.000 W03 H5B H . 0.000 W03 HM63 H . 0.000 W03 HM62 H . 0.000 W03 HM61 H . 0.000 W03 H1A H . 0.000 W03 HM43 H . 0.000 W03 HM42 H . 0.000 W03 HM41 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W03 O1 N2 single W03 O1 C5 single W03 N2 C3 double W03 C3 CM3 single W03 C3 C4 single W03 CM3 HM33 single W03 CM3 HM32 single W03 CM3 HM31 single W03 C4 C5 double W03 C4 H4 single W03 C5 C1C single W03 C1C C2C single W03 C1C H1C2 single W03 C1C H1C1 single W03 C2C C3C single W03 C2C H2C2 single W03 C2C H2C1 single W03 C3C O1B single W03 C3C H3C2 single W03 C3C H3C1 single W03 O1B C1B single W03 C1B C2B AROM W03 C1B C6B AROM W03 C2B CM2 single W03 C2B C3B AROM W03 CM2 HM23 single W03 CM2 HM22 single W03 CM2 HM21 single W03 C3B C4B AROM W03 C3B H3B single W03 C4B C5B AROM W03 C4B C2A single W03 C5B C6B AROM W03 C5B H5B single W03 C6B CM6 single W03 CM6 HM63 single W03 CM6 HM62 single W03 CM6 HM61 single W03 C2A C1A double W03 C2A N3A single W03 C1A O5A single W03 C1A H1A single W03 N3A C4A double W03 C4A CM4 single W03 C4A O5A single W03 CM4 HM43 single W03 CM4 HM42 single W03 CM4 HM41 single # data_comp_W33 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W33 O1 O . 0.000 W33 N2 N . 0.000 W33 C3 C . 0.000 W33 C31 C . 0.000 W33 C4 C . 0.000 W33 C5 C . 0.000 W33 C1C C . 0.000 W33 C2C C . 0.000 W33 C3C C . 0.000 W33 C4C C . 0.000 W33 C5C C . 0.000 W33 O1B O . 0.000 W33 C1B C . 0.000 W33 C2B C . 0.000 W33 C3B C . 0.000 W33 C4B C . 0.000 W33 C5B C . 0.000 W33 C6B C . 0.000 W33 CL1 CL . 0.000 W33 C2A C . 0.000 W33 N3A N . 0.000 W33 C4A C . 0.000 W33 C5A C . 0.000 W33 O1A O . 0.000 W33 H4 H . 0.000 W33 H311 H . 0.000 W33 H312 H . 0.000 W33 H313 H . 0.000 W33 H1C1 H . 0.000 W33 H1C2 H . 0.000 W33 H2C1 H . 0.000 W33 H2C2 H . 0.000 W33 H3C1 H . 0.000 W33 H3C2 H . 0.000 W33 H4C1 H . 0.000 W33 H4C2 H . 0.000 W33 H5C1 H . 0.000 W33 H5C2 H . 0.000 W33 H2B H . 0.000 W33 H3B H . 0.000 W33 H5B H . 0.000 W33 H4A1 H . 0.000 W33 H4A2 H . 0.000 W33 H5A1 H . 0.000 W33 H5A2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W33 O1 N2 single W33 O1 C5 single W33 N2 C3 double W33 C3 C31 single W33 C3 C4 single W33 C31 H311 single W33 C31 H312 single W33 C31 H313 single W33 C4 C5 double W33 C4 H4 single W33 C5 C1C single W33 C1C C2C single W33 C1C H1C1 single W33 C1C H1C2 single W33 C2C C3C single W33 C2C H2C1 single W33 C2C H2C2 single W33 C3C C4C single W33 C3C H3C1 single W33 C3C H3C2 single W33 C4C C5C single W33 C4C H4C1 single W33 C4C H4C2 single W33 C5C O1B single W33 C5C H5C1 single W33 C5C H5C2 single W33 O1B C1B single W33 C1B C2B double W33 C1B C6B single W33 C2B C3B single W33 C2B H2B single W33 C3B C4B double W33 C3B H3B single W33 C4B C5B single W33 C4B C2A single W33 C5B C6B double W33 C5B H5B single W33 C6B CL1 single W33 C2A N3A double W33 C2A O1A single W33 N3A C4A single W33 C4A C5A single W33 C4A H4A1 single W33 C4A H4A2 single W33 C5A O1A single W33 C5A H5A1 single W33 C5A H5A2 single # data_comp_W35 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W35 O1 O . 0.000 W35 N2 N . 0.000 W35 C3 C . 0.000 W35 C31 C . 0.000 W35 C4 C . 0.000 W35 C5 C . 0.000 W35 C1C C . 0.000 W35 C2C C . 0.000 W35 C3C C . 0.000 W35 C4C C . 0.000 W35 C5C C . 0.000 W35 O1B O . 0.000 W35 C1B C . 0.000 W35 C2B C . 0.000 W35 C3B C . 0.000 W35 C4B C . 0.000 W35 C5B C . 0.000 W35 C6B C . 0.000 W35 C2A C . 0.000 W35 N3A N . 0.000 W35 C4A C . 0.000 W35 C5A C . 0.000 W35 O1A O . 0.000 W35 H4 H . 0.000 W35 H311 H . 0.000 W35 H312 H . 0.000 W35 H313 H . 0.000 W35 H1C1 H . 0.000 W35 H1C2 H . 0.000 W35 H2C1 H . 0.000 W35 H2C2 H . 0.000 W35 H3C1 H . 0.000 W35 H3C2 H . 0.000 W35 H4C1 H . 0.000 W35 H4C2 H . 0.000 W35 H5C1 H . 0.000 W35 H5C2 H . 0.000 W35 H2B H . 0.000 W35 H3B H . 0.000 W35 H5B H . 0.000 W35 H6B H . 0.000 W35 H4A1 H . 0.000 W35 H4A2 H . 0.000 W35 H5A1 H . 0.000 W35 H5A2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W35 O1 N2 single W35 O1 C5 single W35 N2 C3 double W35 C3 C31 single W35 C3 C4 single W35 C31 H311 single W35 C31 H312 single W35 C31 H313 single W35 C4 C5 double W35 C4 H4 single W35 C5 C1C single W35 C1C C2C single W35 C1C H1C1 single W35 C1C H1C2 single W35 C2C C3C single W35 C2C H2C1 single W35 C2C H2C2 single W35 C3C C4C single W35 C3C H3C1 single W35 C3C H3C2 single W35 C4C C5C single W35 C4C H4C1 single W35 C4C H4C2 single W35 C5C O1B single W35 C5C H5C1 single W35 C5C H5C2 single W35 O1B C1B single W35 C1B C2B double W35 C1B C6B single W35 C2B C3B single W35 C2B H2B single W35 C3B C4B double W35 C3B H3B single W35 C4B C5B single W35 C4B C2A single W35 C5B C6B double W35 C5B H5B single W35 C6B H6B single W35 C2A N3A double W35 C2A O1A single W35 N3A C4A single W35 C4A C5A single W35 C4A H4A1 single W35 C4A H4A2 single W35 C5A O1A single W35 C5A H5A1 single W35 C5A H5A2 single # data_comp_W42 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W42 O1D O . 0.000 W42 C2D C . 0.000 W42 C3D C . 0.000 W42 O4D O . 0.000 W42 C5D C . 0.000 W42 O6D O . 0.000 W42 O1 O . 0.000 W42 N2 N . 0.000 W42 C3 C . 0.000 W42 C31 C . 0.000 W42 C4 C . 0.000 W42 C5 C . 0.000 W42 C1C C . 0.000 W42 C2C C . 0.000 W42 C3C C . 0.000 W42 C4C C . 0.000 W42 C5C C . 0.000 W42 O1B O . 0.000 W42 C1B C . 0.000 W42 C2B C . 0.000 W42 C3B C . 0.000 W42 C4B C . 0.000 W42 C5B C . 0.000 W42 C6B C . 0.000 W42 CL1 CL . 0.000 W42 CL2 CL . 0.000 W42 C2A C . 0.000 W42 N3A N . 0.000 W42 C4A C . 0.000 W42 C5A C . 0.000 W42 O1A O . 0.000 W42 HOD1 H . 0.000 W42 H2D1 H . 0.000 W42 H2D2 H . 0.000 W42 H3D1 H . 0.000 W42 H3D2 H . 0.000 W42 H5D1 H . 0.000 W42 H5D2 H . 0.000 W42 H4 H . 0.000 W42 H311 H . 0.000 W42 H312 H . 0.000 W42 H1C1 H . 0.000 W42 H1C2 H . 0.000 W42 H2C1 H . 0.000 W42 H2C2 H . 0.000 W42 H3C1 H . 0.000 W42 H3C2 H . 0.000 W42 H4C1 H . 0.000 W42 H4C2 H . 0.000 W42 H5C1 H . 0.000 W42 H5C2 H . 0.000 W42 H3B H . 0.000 W42 H5B H . 0.000 W42 H4A1 H . 0.000 W42 H4A2 H . 0.000 W42 H5A1 H . 0.000 W42 H5A2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W42 O1D C2D single W42 O1D HOD1 single W42 C2D C3D single W42 C2D H2D1 single W42 C2D H2D2 single W42 C3D O4D single W42 C3D H3D1 single W42 C3D H3D2 single W42 O4D C5D single W42 C5D O6D single W42 C5D H5D1 single W42 C5D H5D2 single W42 O6D C31 single W42 O1 C5 single W42 O1 N2 single W42 N2 C3 double W42 C3 C31 single W42 C3 C4 single W42 C31 H311 single W42 C31 H312 single W42 C4 C5 double W42 C4 H4 single W42 C5 C1C single W42 C1C C2C single W42 C1C H1C1 single W42 C1C H1C2 single W42 C2C C3C single W42 C2C H2C1 single W42 C2C H2C2 single W42 C3C C4C single W42 C3C H3C1 single W42 C3C H3C2 single W42 C4C C5C single W42 C4C H4C1 single W42 C4C H4C2 single W42 C5C O1B single W42 C5C H5C1 single W42 C5C H5C2 single W42 O1B C1B single W42 C1B C2B double W42 C1B C6B single W42 C2B C3B single W42 C2B CL2 single W42 C3B C4B double W42 C3B H3B single W42 C4B C5B single W42 C4B C2A single W42 C5B C6B double W42 C5B H5B single W42 C6B CL1 single W42 C2A O1A single W42 C2A N3A double W42 N3A C4A single W42 C4A C5A single W42 C4A H4A1 single W42 C4A H4A2 single W42 C5A O1A single W42 C5A H5A1 single W42 C5A H5A2 single # data_comp_W43 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W43 O1 O . 0.000 W43 N2 N . 0.000 W43 C3 C . 0.000 W43 C31 C . 0.000 W43 C4 C . 0.000 W43 C5 C . 0.000 W43 C1C C . 0.000 W43 C2C C . 0.000 W43 C3C C . 0.000 W43 C4C C . 0.000 W43 C5C C . 0.000 W43 C6C C . 0.000 W43 C7C C . 0.000 W43 O1B O . 0.000 W43 C1B C . 0.000 W43 C2B C . 0.000 W43 C3B C . 0.000 W43 C4B C . 0.000 W43 C5B C . 0.000 W43 C6B C . 0.000 W43 CL1 CL . 0.000 W43 C2A C . 0.000 W43 N3A N . 0.000 W43 C4A C . 0.000 W43 CM1 C . 0.000 W43 C5A C . 0.000 W43 O1A O . 0.000 W43 H4 H . 0.000 W43 H311 H . 0.000 W43 H312 H . 0.000 W43 H313 H . 0.000 W43 H1C1 H . 0.000 W43 H1C2 H . 0.000 W43 H2C1 H . 0.000 W43 H2C2 H . 0.000 W43 H3C1 H . 0.000 W43 H3C2 H . 0.000 W43 H4C1 H . 0.000 W43 H4C2 H . 0.000 W43 H5C1 H . 0.000 W43 H5C2 H . 0.000 W43 H6C1 H . 0.000 W43 H6C2 H . 0.000 W43 H7C1 H . 0.000 W43 H7C2 H . 0.000 W43 H2B H . 0.000 W43 H3B H . 0.000 W43 H5B H . 0.000 W43 H4A H . 0.000 W43 H5A1 H . 0.000 W43 H5A2 H . 0.000 W43 HM11 H . 0.000 W43 HM12 H . 0.000 W43 HM13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W43 O1 N2 single W43 O1 C5 single W43 N2 C3 double W43 C3 C31 single W43 C3 C4 single W43 C31 H311 single W43 C31 H312 single W43 C31 H313 single W43 C4 C5 double W43 C4 H4 single W43 C5 C1C single W43 C1C C2C single W43 C1C H1C1 single W43 C1C H1C2 single W43 C2C C3C single W43 C2C H2C1 single W43 C2C H2C2 single W43 C3C C4C single W43 C3C H3C1 single W43 C3C H3C2 single W43 C4C C5C single W43 C4C H4C1 single W43 C4C H4C2 single W43 C5C C6C single W43 C5C H5C1 single W43 C5C H5C2 single W43 C6C C7C single W43 C6C H6C1 single W43 C6C H6C2 single W43 C7C O1B single W43 C7C H7C1 single W43 C7C H7C2 single W43 O1B C1B single W43 C1B C2B double W43 C1B C6B single W43 C2B C3B single W43 C2B H2B single W43 C3B C4B double W43 C3B H3B single W43 C4B C5B single W43 C4B C2A single W43 C5B C6B double W43 C5B H5B single W43 C6B CL1 single W43 C2A N3A double W43 C2A O1A single W43 N3A C4A single W43 C4A CM1 single W43 C4A C5A single W43 C4A H4A single W43 CM1 HM11 single W43 CM1 HM12 single W43 CM1 HM13 single W43 C5A O1A single W43 C5A H5A1 single W43 C5A H5A2 single # data_comp_W54 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W54 C31 C . 0.000 W54 C3 C . 0.000 W54 C4 C . 0.000 W54 C5 C . 0.000 W54 O1 O . 0.000 W54 N2 N . 0.000 W54 C1C C . 0.000 W54 C2C C . 0.000 W54 C3C C . 0.000 W54 C4C C . 0.000 W54 C5C C . 0.000 W54 O1B O . 0.000 W54 C1B C . 0.000 W54 C2B C . 0.000 W54 CL1 CL . 0.000 W54 C3B C . 0.000 W54 C4B C . 0.000 W54 C5B C . 0.000 W54 C6B C . 0.000 W54 CL2 CL . 0.000 W54 C2A C . 0.000 W54 N3A N . 0.000 W54 C4A C . 0.000 W54 C5A C . 0.000 W54 O1A O . 0.000 W54 H311 H . 0.000 W54 H312 H . 0.000 W54 H313 H . 0.000 W54 H4 H . 0.000 W54 H1C1 H . 0.000 W54 H1C2 H . 0.000 W54 H2C1 H . 0.000 W54 H2C2 H . 0.000 W54 H3C1 H . 0.000 W54 H3C2 H . 0.000 W54 H4C1 H . 0.000 W54 H4C2 H . 0.000 W54 H5C1 H . 0.000 W54 H5C2 H . 0.000 W54 H3B H . 0.000 W54 H5B H . 0.000 W54 H4A1 H . 0.000 W54 H4A2 H . 0.000 W54 H5A1 H . 0.000 W54 H5A2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W54 C31 C3 single W54 C31 H311 single W54 C31 H312 single W54 C31 H313 single W54 C3 C4 single W54 C3 N2 double W54 C4 C5 double W54 C4 H4 single W54 C5 O1 single W54 C5 C1C single W54 O1 N2 single W54 C1C C2C single W54 C1C H1C1 single W54 C1C H1C2 single W54 C2C C3C single W54 C2C H2C1 single W54 C2C H2C2 single W54 C3C C4C single W54 C3C H3C1 single W54 C3C H3C2 single W54 C4C C5C single W54 C4C H4C1 single W54 C4C H4C2 single W54 C5C O1B single W54 C5C H5C1 single W54 C5C H5C2 single W54 O1B C1B single W54 C1B C2B double W54 C1B C6B single W54 C2B CL1 single W54 C2B C3B single W54 C3B C4B double W54 C3B H3B single W54 C4B C2A single W54 C4B C5B single W54 C5B C6B double W54 C5B H5B single W54 C6B CL2 single W54 C2A O1A single W54 C2A N3A double W54 N3A C4A single W54 C4A C5A single W54 C4A H4A1 single W54 C4A H4A2 single W54 C5A O1A single W54 C5A H5A1 single W54 C5A H5A2 single # data_comp_W56 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W56 O1 O . 0.000 W56 N2 N . 0.000 W56 C3 C . 0.000 W56 C31 C . 0.000 W56 C4 C . 0.000 W56 C5 C . 0.000 W56 C1C C . 0.000 W56 C2C C . 0.000 W56 C3C C . 0.000 W56 C4C C . 0.000 W56 C5C C . 0.000 W56 O1B O . 0.000 W56 C1B C . 0.000 W56 C2B C . 0.000 W56 C3B C . 0.000 W56 C4B C . 0.000 W56 C5B C . 0.000 W56 C6B C . 0.000 W56 C2A C . 0.000 W56 N3A N . 0.000 W56 C4A C . 0.000 W56 CM1 C . 0.000 W56 C5A C . 0.000 W56 O1A O . 0.000 W56 H4 H . 0.000 W56 H311 H . 0.000 W56 H312 H . 0.000 W56 H313 H . 0.000 W56 H1C1 H . 0.000 W56 H1C2 H . 0.000 W56 H2C1 H . 0.000 W56 H2C2 H . 0.000 W56 H3C1 H . 0.000 W56 H3C2 H . 0.000 W56 H4C1 H . 0.000 W56 H4C2 H . 0.000 W56 H5C1 H . 0.000 W56 H5C2 H . 0.000 W56 H2B H . 0.000 W56 H3B H . 0.000 W56 H5B H . 0.000 W56 H6B H . 0.000 W56 H4A H . 0.000 W56 H5A1 H . 0.000 W56 H5A2 H . 0.000 W56 HM11 H . 0.000 W56 HM12 H . 0.000 W56 HM13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W56 O1 N2 single W56 O1 C5 single W56 N2 C3 double W56 C3 C31 single W56 C3 C4 single W56 C31 H311 single W56 C31 H312 single W56 C31 H313 single W56 C4 C5 double W56 C4 H4 single W56 C5 C1C single W56 C1C C2C single W56 C1C H1C1 single W56 C1C H1C2 single W56 C2C C3C single W56 C2C H2C1 single W56 C2C H2C2 single W56 C3C C4C single W56 C3C H3C1 single W56 C3C H3C2 single W56 C4C C5C single W56 C4C H4C1 single W56 C4C H4C2 single W56 C5C O1B single W56 C5C H5C1 single W56 C5C H5C2 single W56 O1B C1B single W56 C1B C2B double W56 C1B C6B single W56 C2B C3B single W56 C2B H2B single W56 C3B C4B double W56 C3B H3B single W56 C4B C5B single W56 C4B C2A single W56 C5B C6B double W56 C5B H5B single W56 C6B H6B single W56 C2A N3A double W56 C2A O1A single W56 N3A C4A single W56 C4A CM1 single W56 C4A C5A single W56 C4A H4A single W56 CM1 HM11 single W56 CM1 HM12 single W56 CM1 HM13 single W56 C5A O1A single W56 C5A H5A1 single W56 C5A H5A2 single # data_comp_W59 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W59 O1 O . 0.000 W59 N2 N . 0.000 W59 C3 C . 0.000 W59 C31 C . 0.000 W59 C4 C . 0.000 W59 C5 C . 0.000 W59 C1C C . 0.000 W59 C2C C . 0.000 W59 C3C C . 0.000 W59 C4C C . 0.000 W59 C5C C . 0.000 W59 C6C C . 0.000 W59 C7C C . 0.000 W59 O1B O . 0.000 W59 C1B C . 0.000 W59 C2B C . 0.000 W59 C3B C . 0.000 W59 C4B C . 0.000 W59 C5B C . 0.000 W59 C6B C . 0.000 W59 C2A C . 0.000 W59 N3A N . 0.000 W59 C4A C . 0.000 W59 CM1 C . 0.000 W59 CM2 C . 0.000 W59 C5A C . 0.000 W59 O1A O . 0.000 W59 H4 H . 0.000 W59 H311 H . 0.000 W59 H312 H . 0.000 W59 H313 H . 0.000 W59 H1C1 H . 0.000 W59 H1C2 H . 0.000 W59 H2C1 H . 0.000 W59 H2C2 H . 0.000 W59 H3C1 H . 0.000 W59 H3C2 H . 0.000 W59 H4C1 H . 0.000 W59 H4C2 H . 0.000 W59 H5C1 H . 0.000 W59 H5C2 H . 0.000 W59 H6C1 H . 0.000 W59 H6C2 H . 0.000 W59 H7C1 H . 0.000 W59 H7C2 H . 0.000 W59 H2B H . 0.000 W59 H3B H . 0.000 W59 H5B H . 0.000 W59 H6B H . 0.000 W59 H4A H . 0.000 W59 H5A1 H . 0.000 W59 H5A2 H . 0.000 W59 HM11 H . 0.000 W59 HM12 H . 0.000 W59 HM21 H . 0.000 W59 HM22 H . 0.000 W59 HM23 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W59 O1 N2 single W59 O1 C5 single W59 N2 C3 double W59 C3 C31 single W59 C3 C4 single W59 C31 H311 single W59 C31 H312 single W59 C31 H313 single W59 C4 C5 double W59 C4 H4 single W59 C5 C1C single W59 C1C C2C single W59 C1C H1C1 single W59 C1C H1C2 single W59 C2C C3C single W59 C2C H2C1 single W59 C2C H2C2 single W59 C3C C4C single W59 C3C H3C1 single W59 C3C H3C2 single W59 C4C C5C single W59 C4C H4C1 single W59 C4C H4C2 single W59 C5C C6C single W59 C5C H5C1 single W59 C5C H5C2 single W59 C6C C7C single W59 C6C H6C1 single W59 C6C H6C2 single W59 C7C O1B single W59 C7C H7C1 single W59 C7C H7C2 single W59 O1B C1B single W59 C1B C2B double W59 C1B C6B single W59 C2B C3B single W59 C2B H2B single W59 C3B C4B double W59 C3B H3B single W59 C4B C5B single W59 C4B C2A single W59 C5B C6B double W59 C5B H5B single W59 C6B H6B single W59 C2A N3A double W59 C2A O1A single W59 N3A C4A single W59 C4A CM1 single W59 C4A C5A single W59 C4A H4A single W59 CM1 CM2 single W59 CM1 HM11 single W59 CM1 HM12 single W59 CM2 HM21 single W59 CM2 HM22 single W59 CM2 HM23 single W59 C5A O1A single W59 C5A H5A1 single W59 C5A H5A2 single # data_comp_W71 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W71 O1 O . 0.000 W71 N2 N . 0.000 W71 C3 C . 0.000 W71 C31 C . 0.000 W71 C4 C . 0.000 W71 C5 C . 0.000 W71 C1C C . 0.000 W71 C2C C . 0.000 W71 C3C C . 0.000 W71 C4C C . 0.000 W71 C5C C . 0.000 W71 C6C C . 0.000 W71 C7C C . 0.000 W71 O1B O . 0.000 W71 C1B C . 0.000 W71 C2B C . 0.000 W71 C3B C . 0.000 W71 C4B C . 0.000 W71 C5B C . 0.000 W71 C6B C . 0.000 W71 C2A C . 0.000 W71 N3A N . 0.000 W71 C4A C . 0.000 W71 C5A C . 0.000 W71 O1A O . 0.000 W71 H4 H . 0.000 W71 H311 H . 0.000 W71 H312 H . 0.000 W71 H313 H . 0.000 W71 H1C1 H . 0.000 W71 H1C2 H . 0.000 W71 H2C1 H . 0.000 W71 H2C2 H . 0.000 W71 H3C1 H . 0.000 W71 H3C2 H . 0.000 W71 H4C1 H . 0.000 W71 H4C2 H . 0.000 W71 H5C1 H . 0.000 W71 H5C2 H . 0.000 W71 H6C1 H . 0.000 W71 H6C2 H . 0.000 W71 H7C1 H . 0.000 W71 H7C2 H . 0.000 W71 H2B H . 0.000 W71 H3B H . 0.000 W71 H5B H . 0.000 W71 H6B H . 0.000 W71 H4A1 H . 0.000 W71 H4A2 H . 0.000 W71 H5A1 H . 0.000 W71 H5A2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W71 O1 N2 single W71 O1 C5 single W71 N2 C3 double W71 C3 C31 single W71 C3 C4 single W71 C31 H311 single W71 C31 H312 single W71 C31 H313 single W71 C4 C5 double W71 C4 H4 single W71 C5 C1C single W71 C1C C2C single W71 C1C H1C1 single W71 C1C H1C2 single W71 C2C C3C single W71 C2C H2C1 single W71 C2C H2C2 single W71 C3C C4C single W71 C3C H3C1 single W71 C3C H3C2 single W71 C4C C5C single W71 C4C H4C1 single W71 C4C H4C2 single W71 C5C C6C single W71 C5C H5C1 single W71 C5C H5C2 single W71 C6C C7C single W71 C6C H6C1 single W71 C6C H6C2 single W71 C7C O1B single W71 C7C H7C1 single W71 C7C H7C2 single W71 O1B C1B single W71 C1B C2B double W71 C1B C6B single W71 C2B C3B single W71 C2B H2B single W71 C3B C4B double W71 C3B H3B single W71 C4B C5B single W71 C4B C2A single W71 C5B C6B double W71 C5B H5B single W71 C6B H6B single W71 C2A N3A double W71 C2A O1A single W71 N3A C4A single W71 C4A C5A single W71 C4A H4A1 single W71 C4A H4A2 single W71 C5A O1A single W71 C5A H5A1 single W71 C5A H5A2 single # data_comp_W84 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W84 O1 O . 0.000 W84 N2 N . 0.000 W84 C3 C . 0.000 W84 C31 C . 0.000 W84 C4 C . 0.000 W84 C5 C . 0.000 W84 C1C C . 0.000 W84 C2C C . 0.000 W84 C3C C . 0.000 W84 C4C C . 0.000 W84 C5C C . 0.000 W84 C6C C . 0.000 W84 C7C C . 0.000 W84 O1B O . 0.000 W84 C1B C . 0.000 W84 C2B C . 0.000 W84 C3B C . 0.000 W84 C4B C . 0.000 W84 C5B C . 0.000 W84 C6B C . 0.000 W84 C2A C . 0.000 W84 N3A N . 0.000 W84 C4A C . 0.000 W84 CM1 C . 0.000 W84 C5A C . 0.000 W84 O1A O . 0.000 W84 H4 H . 0.000 W84 H311 H . 0.000 W84 H312 H . 0.000 W84 H313 H . 0.000 W84 H1C1 H . 0.000 W84 H1C2 H . 0.000 W84 H2C1 H . 0.000 W84 H2C2 H . 0.000 W84 H3C1 H . 0.000 W84 H3C2 H . 0.000 W84 H4C1 H . 0.000 W84 H4C2 H . 0.000 W84 H5C1 H . 0.000 W84 H5C2 H . 0.000 W84 H6C1 H . 0.000 W84 H6C2 H . 0.000 W84 H7C1 H . 0.000 W84 H7C2 H . 0.000 W84 H2B H . 0.000 W84 H3B H . 0.000 W84 H5B H . 0.000 W84 H6B H . 0.000 W84 H4A H . 0.000 W84 H5A1 H . 0.000 W84 H5A2 H . 0.000 W84 HM11 H . 0.000 W84 HM12 H . 0.000 W84 HM13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W84 O1 N2 single W84 O1 C5 single W84 N2 C3 double W84 C3 C31 single W84 C3 C4 single W84 C31 H311 single W84 C31 H312 single W84 C31 H313 single W84 C4 C5 double W84 C4 H4 single W84 C5 C1C single W84 C1C C2C single W84 C1C H1C1 single W84 C1C H1C2 single W84 C2C C3C single W84 C2C H2C1 single W84 C2C H2C2 single W84 C3C C4C single W84 C3C H3C1 single W84 C3C H3C2 single W84 C4C C5C single W84 C4C H4C1 single W84 C4C H4C2 single W84 C5C C6C single W84 C5C H5C1 single W84 C5C H5C2 single W84 C6C C7C single W84 C6C H6C1 single W84 C6C H6C2 single W84 C7C O1B single W84 C7C H7C1 single W84 C7C H7C2 single W84 O1B C1B single W84 C1B C2B double W84 C1B C6B single W84 C2B C3B single W84 C2B H2B single W84 C3B C4B double W84 C3B H3B single W84 C4B C5B single W84 C4B C2A single W84 C5B C6B double W84 C5B H5B single W84 C6B H6B single W84 C2A N3A double W84 C2A O1A single W84 N3A C4A single W84 C4A CM1 single W84 C4A C5A single W84 C4A H4A single W84 CM1 HM11 single W84 CM1 HM12 single W84 CM1 HM13 single W84 C5A O1A single W84 C5A H5A1 single W84 C5A H5A2 single # data_comp_W8R # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W8R O1 O . 0.000 W8R N2 N . 0.000 W8R C3 C . 0.000 W8R C31 C . 0.000 W8R C4 C . 0.000 W8R C5 C . 0.000 W8R C1C C . 0.000 W8R C2C C . 0.000 W8R C3C C . 0.000 W8R C4C C . 0.000 W8R C5C C . 0.000 W8R C6C C . 0.000 W8R C7C C . 0.000 W8R O1B O . 0.000 W8R C1B C . 0.000 W8R C2B C . 0.000 W8R C3B C . 0.000 W8R C4B C . 0.000 W8R C5B C . 0.000 W8R C6B C . 0.000 W8R C2A C . 0.000 W8R N3A N . 0.000 W8R C4A C . 0.000 W8R CM1 C . 0.000 W8R C5A C . 0.000 W8R O1A O . 0.000 W8R H4 H . 0.000 W8R H311 H . 0.000 W8R H312 H . 0.000 W8R H313 H . 0.000 W8R H1C1 H . 0.000 W8R H1C2 H . 0.000 W8R H2C1 H . 0.000 W8R H2C2 H . 0.000 W8R H3C1 H . 0.000 W8R H3C2 H . 0.000 W8R H4C1 H . 0.000 W8R H4C2 H . 0.000 W8R H5C1 H . 0.000 W8R H5C2 H . 0.000 W8R H6C1 H . 0.000 W8R H6C2 H . 0.000 W8R H7C1 H . 0.000 W8R H7C2 H . 0.000 W8R H2B H . 0.000 W8R H3B H . 0.000 W8R H5B H . 0.000 W8R H6B H . 0.000 W8R H4A H . 0.000 W8R H5A1 H . 0.000 W8R H5A2 H . 0.000 W8R HM11 H . 0.000 W8R HM12 H . 0.000 W8R HM13 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W8R O1 N2 single W8R O1 C5 single W8R N2 C3 double W8R C3 C31 single W8R C3 C4 single W8R C31 H311 single W8R C31 H312 single W8R C31 H313 single W8R C4 C5 double W8R C4 H4 single W8R C5 C1C single W8R C1C C2C single W8R C1C H1C1 single W8R C1C H1C2 single W8R C2C C3C single W8R C2C H2C1 single W8R C2C H2C2 single W8R C3C C4C single W8R C3C H3C1 single W8R C3C H3C2 single W8R C4C C5C single W8R C4C H4C1 single W8R C4C H4C2 single W8R C5C C6C single W8R C5C H5C1 single W8R C5C H5C2 single W8R C6C C7C single W8R C6C H6C1 single W8R C6C H6C2 single W8R C7C O1B single W8R C7C H7C1 single W8R C7C H7C2 single W8R O1B C1B single W8R C1B C2B double W8R C1B C6B single W8R C2B C3B single W8R C2B H2B single W8R C3B C4B double W8R C3B H3B single W8R C4B C5B single W8R C4B C2A single W8R C5B C6B double W8R C5B H5B single W8R C6B H6B single W8R C2A N3A double W8R C2A O1A single W8R N3A C4A single W8R C4A CM1 single W8R C4A C5A single W8R C4A H4A single W8R CM1 HM11 single W8R CM1 HM12 single W8R CM1 HM13 single W8R C5A O1A single W8R C5A H5A1 single W8R C5A H5A2 single # data_comp_W91 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge W91 C3 C . 0.000 W91 C31 C . 0.000 W91 C4 C . 0.000 W91 C5 C . 0.000 W91 O1 O . 0.000 W91 N2 N . 0.000 W91 C1C C . 0.000 W91 C2C C . 0.000 W91 C3C C . 0.000 W91 O1B O . 0.000 W91 C1B C . 0.000 W91 C2B C . 0.000 W91 CL2 CL . 0.000 W91 C3B C . 0.000 W91 C4B C . 0.000 W91 C5B C . 0.000 W91 C6B C . 0.000 W91 CL1 CL . 0.000 W91 C2A C . 0.000 W91 N3A N . 0.000 W91 C4A C . 0.000 W91 C5A C . 0.000 W91 O1A O . 0.000 W91 H311 H . 0.000 W91 H312 H . 0.000 W91 H313 H . 0.000 W91 H4 H . 0.000 W91 H1C1 H . 0.000 W91 H1C2 H . 0.000 W91 H2C1 H . 0.000 W91 H2C2 H . 0.000 W91 H3C1 H . 0.000 W91 H3C2 H . 0.000 W91 H3B H . 0.000 W91 H5B H . 0.000 W91 H4A1 H . 0.000 W91 H4A2 H . 0.000 W91 H5A1 H . 0.000 W91 H5A2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type W91 C3 C31 single W91 C3 C4 single W91 C3 N2 double W91 C31 H311 single W91 C31 H312 single W91 C31 H313 single W91 C4 C5 double W91 C4 H4 single W91 C5 O1 single W91 C5 C1C single W91 O1 N2 single W91 C1C C2C single W91 C1C H1C1 single W91 C1C H1C2 single W91 C2C C3C single W91 C2C H2C1 single W91 C2C H2C2 single W91 C3C O1B single W91 C3C H3C1 single W91 C3C H3C2 single W91 O1B C1B single W91 C1B C2B double W91 C1B C6B single W91 C2B CL2 single W91 C2B C3B single W91 C3B C4B double W91 C3B H3B single W91 C4B C2A single W91 C4B C5B single W91 C5B C6B double W91 C5B H5B single W91 C6B CL1 single W91 C2A O1A single W91 C2A N3A double W91 N3A C4A single W91 C4A C5A single W91 C4A H4A1 single W91 C4A H4A2 single W91 C5A O1A single W91 C5A H5A1 single W91 C5A H5A2 single # data_comp_WO2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge WO2 W1 W . 0.000 WO2 W2 W . 0.000 WO2 W3 W . 0.000 WO2 W4 W . 0.000 WO2 W5 W . 0.000 WO2 W6 W . 0.000 WO2 W7 W . 0.000 WO2 W8 W . 0.000 WO2 W9 W . 0.000 WO2 W10 W . 0.000 WO2 W11 W . 0.000 WO2 W12 W . 0.000 WO2 W13 W . 0.000 WO2 W14 W . 0.000 WO2 W15 W . 0.000 WO2 W16 W . 0.000 WO2 W17 W . 0.000 WO2 W18 W . 0.000 WO2 O1 O . 0.000 WO2 O2 O . 0.000 WO2 O3 O . 0.000 WO2 O4 O . 0.000 WO2 O5 O . 0.000 WO2 O6 O . 0.000 WO2 O7 O . 0.000 WO2 O8 O . 0.000 WO2 O9 O . 0.000 WO2 O10 O . 0.000 WO2 O11 O . 0.000 WO2 O12 O . 0.000 WO2 O13 O . 0.000 WO2 O14 O . 0.000 WO2 O15 O . 0.000 WO2 O16 O . 0.000 WO2 O17 O . 0.000 WO2 O18 O . 0.000 WO2 O19 O . 0.000 WO2 O20 O . 0.000 WO2 O21 O . 0.000 WO2 O22 O . 0.000 WO2 O23 O . 0.000 WO2 O24 O . 0.000 WO2 O25 O . 0.000 WO2 O26 O . 0.000 WO2 O27 O . 0.000 WO2 O28 O . 0.000 WO2 O29 O . 0.000 WO2 O30 O . 0.000 WO2 O31 O . 0.000 WO2 O32 O . 0.000 WO2 O33 O . 0.000 WO2 O34 O . 0.000 WO2 O35 O . 0.000 WO2 O36 O . 0.000 WO2 O37 O . 0.000 WO2 O38 O . 0.000 WO2 O39 O . 0.000 WO2 O40 O . 0.000 WO2 O41 O . 0.000 WO2 O42 O . 0.000 WO2 O43 O . 0.000 WO2 O44 O . 0.000 WO2 O45 O . 0.000 WO2 O46 O . 0.000 WO2 O47 O . 0.000 WO2 O48 O . 0.000 WO2 O49 O . 0.000 WO2 O50 O . 0.000 WO2 O51 O . 0.000 WO2 O52 O . 0.000 WO2 O53 O . 0.000 WO2 O54 O . 0.000 WO2 P1 P . 0.000 WO2 OP1 O . 0.000 WO2 OP2 O . 0.000 WO2 OP3 O . 0.000 WO2 OP4 O . 0.000 WO2 P2 P . 0.000 WO2 OP5 O . 0.000 WO2 OP6 O . 0.000 WO2 OP7 O . 0.000 WO2 OP8 O . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type WO2 W1 O5 . WO2 W1 O7 . WO2 W1 O14 . WO2 W1 O21 . WO2 W1 O52 . WO2 W2 O5 . WO2 W2 O28 . WO2 W2 O31 . WO2 W2 O37 . WO2 W2 O44 . WO2 W3 O2 . WO2 W3 O8 . WO2 W3 O11 . WO2 W3 O15 . WO2 W3 O24 . WO2 W4 O2 . WO2 W4 O29 . WO2 W4 O34 . WO2 W4 O38 . WO2 W4 O47 . WO2 W5 O4 . WO2 W5 O7 . WO2 W5 O16 . WO2 W5 O22 . WO2 W5 O53 . WO2 W6 O4 . WO2 W6 O28 . WO2 W6 O32 . WO2 W6 O39 . WO2 W6 O45 . WO2 W7 O1 . WO2 W7 O9 . WO2 W7 O13 . WO2 W7 O15 . WO2 W7 O25 . WO2 W8 O1 . WO2 W8 O30 . WO2 W8 O36 . WO2 W8 O38 . WO2 W8 O48 . WO2 W9 O6 . WO2 W9 O9 . WO2 W9 O12 . WO2 W9 O14 . WO2 W9 O20 . WO2 W10 O6 . WO2 W10 O30 . WO2 W10 O35 . WO2 W10 O37 . WO2 W10 O43 . WO2 W11 O3 . WO2 W11 O8 . WO2 W11 O10 . WO2 W11 O16 . WO2 W11 O23 . WO2 W12 O3 . WO2 W12 O29 . WO2 W12 O33 . WO2 W12 O39 . WO2 W12 O46 . WO2 W13 O33 . WO2 W13 O34 . WO2 W13 O40 . WO2 W13 O42 . WO2 W13 O51 . WO2 W14 O31 . WO2 W14 O32 . WO2 W14 O40 . WO2 W14 O41 . WO2 W14 O50 . WO2 W15 O35 . WO2 W15 O36 . WO2 W15 O41 . WO2 W15 O42 . WO2 W15 O49 . WO2 W16 O10 . WO2 W16 O11 . WO2 W16 O17 . WO2 W16 O19 . WO2 W16 O54 . WO2 W17 O17 . WO2 W17 O18 . WO2 W17 O27 . WO2 W17 O52 . WO2 W17 O53 . WO2 W18 O12 . WO2 W18 O13 . WO2 W18 O18 . WO2 W18 O19 . WO2 W18 O26 . WO2 P1 OP1 . WO2 P1 OP2 . WO2 P1 OP3 . WO2 P1 OP4 . WO2 P2 OP5 . WO2 P2 OP6 . WO2 P2 OP7 . WO2 P2 OP8 . # data_comp_WW7 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge WW7 S1 S . 0.000 WW7 O1 O . 0.000 WW7 O2 O . 0.000 WW7 N1 N . 0.000 WW7 C4 C . 0.000 WW7 C3 C . 0.000 WW7 C2 C . 0.000 WW7 C1 C . 0.000 WW7 C9 C . 0.000 WW7 C10 C . 0.000 WW7 CL1 CL . 0.000 WW7 C5 C . 0.000 WW7 C6 C . 0.000 WW7 C7 C . 0.000 WW7 C8 C . 0.000 WW7 C11 C . 0.000 WW7 C12 C . 0.000 WW7 C14 C . 0.000 WW7 C13 C . 0.000 WW7 C15 C . 0.000 WW7 C16 C . 0.000 WW7 N2 N . 0.000 WW7 HN1 H . 0.000 WW7 H4 H . 0.000 WW7 H3 H . 0.000 WW7 H2 H . 0.000 WW7 H6 H . 0.000 WW7 H7 H . 0.000 WW7 H8 H . 0.000 WW7 H111 H . 0.000 WW7 H112 H . 0.000 WW7 H121 H . 0.000 WW7 H122 H . 0.000 WW7 H141 H . 0.000 WW7 H142 H . 0.000 WW7 H131 H . 0.000 WW7 H132 H . 0.000 WW7 H151 H . 0.000 WW7 H152 H . 0.000 WW7 H161 H . 0.000 WW7 H162 H . 0.000 WW7 HN21 H . 0.000 WW7 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 WW7 S1 O1 double WW7 S1 O2 double WW7 S1 N1 single WW7 S1 C1 single WW7 N1 C11 single WW7 N1 HN1 single WW7 C4 C3 double WW7 C4 C10 single WW7 C4 H4 single WW7 C3 C2 single WW7 C3 H3 single WW7 C2 C1 double WW7 C2 H2 single WW7 C1 C9 single WW7 C9 C10 double WW7 C9 C8 single WW7 C10 C5 single WW7 CL1 C5 single WW7 C5 C6 double WW7 C6 C7 single WW7 C6 H6 single WW7 C7 C8 double WW7 C7 H7 single WW7 C8 H8 single WW7 C11 C12 single WW7 C11 H111 single WW7 C11 H112 single WW7 C12 C13 single WW7 C12 H121 single WW7 C12 H122 single WW7 C14 C13 single WW7 C14 C15 single WW7 C14 H141 single WW7 C14 H142 single WW7 C13 H131 single WW7 C13 H132 single WW7 C15 C16 single WW7 C15 H151 single WW7 C15 H152 single WW7 C16 N2 single WW7 C16 H161 single WW7 C16 H162 single WW7 N2 HN21 single WW7 N2 HN22 single # data_comp_X # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge X P P . 0.000 X O1P O . 0.000 X O2P O . 0.000 X O3P O . 0.000 X O5* O . 0.000 X C5* C . 0.000 X C4* C . 0.000 X O4* O . 0.000 X C3* C . 0.000 X O3* O . 0.000 X C2* C . 0.000 X C1* C . 0.000 X N9 N . 0.000 X C8 C . 0.000 X N7 N . 1.000 X C5 C . 0.000 X C6 C . 0.000 X O6 O . 0.000 X N1 N . 0.000 X C2 C . 0.000 X N2 N . 0.000 X N3 N . 0.000 X C4 C . 0.000 X C1 C . 0.000 X O1 O . 0.000 X C2A C . 0.000 X C3 C . 0.000 X C3A C . 0.000 X C4A C . 0.000 X C4B C . 0.000 X O4 O . 0.000 X CM C . 0.000 X C5B C . 0.000 X C5M C . 0.000 X O6A O . 0.000 X C6A C . 0.000 X O7 O . 0.000 X C8A C . 0.000 X C9 C . 0.000 X O9 O . 0.000 X C9A C . 0.000 X C9B C . 0.000 X C10 C . 0.000 X O10 O . 0.000 X C11 C . 0.000 X O11 O . 0.000 X C12 C . 0.000 X HOP3 H . 0.000 X HOP2 H . 0.000 X H1* H . 0.000 X H2*1 H . 0.000 X H2*2 H . 0.000 X H3* H . 0.000 X H4* H . 0.000 X HO3* H . 0.000 X H5*1 H . 0.000 X H5*2 H . 0.000 X H8 H . 0.000 X H1 H . 0.000 X H21 H . 0.000 X H22 H . 0.000 X H2A1 H . 0.000 X H2A2 H . 0.000 X H31 H . 0.000 X H32 H . 0.000 X HM1 H . 0.000 X HM2 H . 0.000 X HM3 H . 0.000 X H5B H . 0.000 X H6A H . 0.000 X H8A H . 0.000 X HO9 H . 0.000 X H9 H . 0.000 X 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 X P O1P double X P O2P single X P O3P single X P O5* single X O2P HOP2 single X O3P HOP3 single X O5* C5* single X C5* C4* single X C5* H5*1 single X C5* H5*2 single X C4* O4* single X C4* C3* single X C4* H4* single X O4* C1* single X C3* O3* single X C3* C2* single X C3* H3* single X O3* HO3* single X C2* C1* single X C2* H2*1 single X C2* H2*2 single X C1* N9 single X C1* H1* single X N9 C8 single X N9 C4 single X C8 N7 double X C8 H8 single X N7 C5 single X N7 C8A single X C5 C6 single X C5 C4 double X C6 O6 double X C6 N1 single X N1 C2 single X N1 H1 single X C2 N2 single X C2 N3 double X N2 H21 single X N2 H22 single X N3 C4 single X C1 C2A single X C1 C12 single X C1 O1 double X C2A C3 single X C2A H2A1 single X C2A H2A2 single X C3 C3A single X C3 H31 single X C3 H32 single X C3A C4A single X C3A C12 double X C4A C4B single X C4A C10 double X C4B C5B double X C4B O4 single X O4 CM single X CM HM1 single X CM HM2 single X CM HM3 single X C5B C5M single X C5B H5B single X C5M C9B double X C5M O6A single X O6A C6A single X C6A C9A single X C6A O7 single X C6A H6A single X O7 C8A single X C8A C9 single X C8A H8A single X C9 C9A single X C9 O9 single X C9 H9 single X O9 HO9 single X C9A C9B single X C9A H9A single X C9B C10 single X C10 O10 single X O10 C11 single X C11 C12 single X C11 O11 double # data_comp_X2F # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge X2F C1 C . 0.000 X2F C2 C . 0.000 X2F C3 C . 0.000 X2F C4 C . 0.000 X2F C5 C . 0.000 X2F O1 O . 0.000 X2F O3 O . 0.000 X2F O4 O . 0.000 X2F O5 O . 0.000 X2F F2 F . 0.000 X2F H1 H . 0.000 X2F H2 H . 0.000 X2F H3 H . 0.000 X2F H4 H . 0.000 X2F H51 H . 0.000 X2F H52 H . 0.000 X2F HO1 H . 0.000 X2F HO3 H . 0.000 X2F 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 X2F C1 C2 single X2F C1 O1 single X2F C1 O5 single X2F C1 H1 single X2F C2 C3 single X2F C2 F2 single X2F C2 H2 single X2F C3 C4 single X2F C3 O3 single X2F C3 H3 single X2F C4 C5 single X2F C4 O4 single X2F C4 H4 single X2F C5 O5 single X2F C5 H51 single X2F C5 H52 single X2F O1 HO1 single X2F O3 HO3 single X2F O4 HO4 single # data_comp_XAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XAN N9 N . 0.000 XAN C4 C . 0.000 XAN N3 N . 0.000 XAN C2 C . 0.000 XAN O2 O . 0.000 XAN N1 N . 0.000 XAN C6 C . 0.000 XAN O6 O . 0.000 XAN C5 C . 0.000 XAN N7 N . 0.000 XAN C8 C . 0.000 XAN HN9 H . 0.000 XAN HN3 H . 0.000 XAN HN1 H . 0.000 XAN 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 XAN N9 C4 single XAN N9 C8 single XAN N9 HN9 single XAN C4 N3 single XAN C4 C5 double XAN N3 C2 single XAN N3 HN3 single XAN C2 O2 double XAN C2 N1 single XAN N1 C6 single XAN N1 HN1 single XAN C6 O6 double XAN C6 C5 single XAN C5 N7 single XAN N7 C8 double XAN C8 H8 single # data_comp_XAO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XAO C1 C . 0.000 XAO N N . 0.000 XAO C2 C . 0.000 XAO O2 O . 0.000 XAO C3 C . 0.000 XAO O3 O . 0.000 XAO C4 C . 0.000 XAO C5 C . 0.000 XAO C6 C . 0.000 XAO C7 C . 0.000 XAO 'C7'' C . 0.000 XAO 'C1'' C . 0.000 XAO 'C2'' C . 0.000 XAO 'C6'' C . 0.000 XAO 'C3'' C . 0.000 XAO 'C5'' C . 0.000 XAO 'C4'' C . 0.000 XAO H1 H . 0.000 XAO HN1 H . 0.000 XAO HN2 H . 0.000 XAO H2 H . 0.000 XAO HO2 H . 0.000 XAO H3 H . 0.000 XAO HO3 H . 0.000 XAO H41 H . 0.000 XAO H42 H . 0.000 XAO H5 H . 0.000 XAO H61 H . 0.000 XAO H62 H . 0.000 XAO H63 H . 0.000 XAO H71 H . 0.000 XAO H72 H . 0.000 XAO H73 H . 0.000 XAO 'H7'1' H . 0.000 XAO 'H7'2' H . 0.000 XAO 'H1'' H . 0.000 XAO 'H2'1' H . 0.000 XAO 'H2'2' H . 0.000 XAO 'H6'1' H . 0.000 XAO 'H6'2' H . 0.000 XAO 'H3'1' H . 0.000 XAO 'H3'2' H . 0.000 XAO 'H5'1' H . 0.000 XAO 'H5'2' H . 0.000 XAO 'H4'1' H . 0.000 XAO 'H4'2' 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 XAO C1 N single XAO C1 'C7'' single XAO C1 C2 single XAO C1 H1 single XAO N HN1 single XAO N HN2 single XAO C2 C3 single XAO C2 O2 single XAO C2 H2 single XAO O2 HO2 single XAO C3 C4 single XAO C3 O3 single XAO C3 H3 single XAO O3 HO3 single XAO C4 C5 single XAO C4 H41 single XAO C4 H42 single XAO C5 C6 single XAO C5 C7 single XAO C5 H5 single XAO C6 H61 single XAO C6 H62 single XAO C6 H63 single XAO C7 H71 single XAO C7 H72 single XAO C7 H73 single XAO 'C7'' 'C1'' single XAO 'C7'' 'H7'1' single XAO 'C7'' 'H7'2' single XAO 'C1'' 'C2'' single XAO 'C1'' 'C6'' single XAO 'C1'' 'H1'' single XAO 'C2'' 'C3'' single XAO 'C2'' 'H2'1' single XAO 'C2'' 'H2'2' single XAO 'C6'' 'C5'' single XAO 'C6'' 'H6'1' single XAO 'C6'' 'H6'2' single XAO 'C3'' 'C4'' single XAO 'C3'' 'H3'1' single XAO 'C3'' 'H3'2' single XAO 'C5'' 'C4'' single XAO 'C5'' 'H5'1' single XAO 'C5'' 'H5'2' single XAO 'C4'' 'H4'1' single XAO 'C4'' 'H4'2' single # data_comp_XBP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XBP C1 C . 0.000 XBP C2 C . 0.000 XBP C3 C . 0.000 XBP C4 C . 0.000 XBP C5 C . 0.000 XBP O1 O . 0.000 XBP O2 O . 0.000 XBP O3 O . 0.000 XBP O4 O . 0.000 XBP O5 O . 0.000 XBP P1 P . 0.000 XBP P2 P . 0.000 XBP O1P O . 0.000 XBP O2P O . 0.000 XBP O3P O . 0.000 XBP O4P O . 0.000 XBP O5P O . 0.000 XBP O6P O . 0.000 XBP H11 H . 0.000 XBP H12 H . 0.000 XBP H3 H . 0.000 XBP H4 H . 0.000 XBP H51 H . 0.000 XBP H52 H . 0.000 XBP HO3 H . 0.000 XBP HO4 H . 0.000 XBP HOP2 H . 0.000 XBP HOP3 H . 0.000 XBP HOP5 H . 0.000 XBP HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type XBP C1 C2 single XBP C1 O1 single XBP C1 H11 single XBP C1 H12 single XBP C2 C3 single XBP C2 O2 double XBP C3 C4 single XBP C3 O3 single XBP C3 H3 single XBP C4 C5 single XBP C4 O4 single XBP C4 H4 single XBP C5 O5 single XBP C5 H51 single XBP C5 H52 single XBP O1 P1 single XBP O3 HO3 single XBP O4 HO4 single XBP O5 P2 single XBP P1 O1P double XBP P1 O2P single XBP P1 O3P single XBP P2 O4P double XBP P2 O5P single XBP P2 O6P single XBP O2P HOP2 single XBP O3P HOP3 single XBP O5P HOP5 single XBP O6P HOP6 single # data_comp_XDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XDP C1 C . 0.000 XDP C2 C . 0.000 XDP C3 C . 0.000 XDP C4 C . 0.000 XDP C5 C . 0.000 XDP O1 O . 0.000 XDP O21 O . 0.000 XDP O22 O . 0.000 XDP O3 O . 0.000 XDP O4 O . 0.000 XDP O5 O . 0.000 XDP P1 P . 0.000 XDP P2 P . 0.000 XDP O1P O . 0.000 XDP O2P O . 0.000 XDP O3P O . 0.000 XDP O4P O . 0.000 XDP O5P O . 0.000 XDP O6P O . 0.000 XDP H11 H . 0.000 XDP H12 H . 0.000 XDP H3 H . 0.000 XDP H4 H . 0.000 XDP H51 H . 0.000 XDP H52 H . 0.000 XDP HO21 H . 0.000 XDP HO22 H . 0.000 XDP HO3 H . 0.000 XDP HO4 H . 0.000 XDP HOP2 H . 0.000 XDP HOP3 H . 0.000 XDP HOP5 H . 0.000 XDP HOP6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type XDP C1 C2 single XDP C1 O1 single XDP C1 H11 single XDP C1 H12 single XDP C2 C3 single XDP C2 O21 single XDP C2 O22 single XDP C3 C4 single XDP C3 O3 single XDP C3 H3 single XDP C4 C5 single XDP C4 O4 single XDP C4 H4 single XDP C5 O5 single XDP C5 H51 single XDP C5 H52 single XDP O1 P1 single XDP O21 HO21 single XDP O22 HO22 single XDP O3 HO3 single XDP O4 HO4 single XDP O5 P2 single XDP P1 O1P double XDP P1 O2P single XDP P1 O3P single XDP P2 O4P double XDP P2 O5P single XDP P2 O6P single XDP O2P HOP2 single XDP O3P HOP3 single XDP O5P HOP5 single XDP O6P HOP6 single # data_comp_XK2 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XK2 C1 C . 0.000 XK2 O1 O . 0.000 XK2 N2 N . 0.000 XK2 C2 C . 0.000 XK2 C3 C . 0.000 XK2 C4 C . 0.000 XK2 O4 O . 0.000 XK2 C5 C . 0.000 XK2 O5 O . 0.000 XK2 C6 C . 0.000 XK2 N7 N . 0.000 XK2 C7 C . 0.000 XK2 C20 C . 0.000 XK2 C21 C . 0.000 XK2 C22 C . 0.000 XK2 C23 C . 0.000 XK2 C24 C . 0.000 XK2 C25 C . 0.000 XK2 C26 C . 0.000 XK2 C27 C . 0.000 XK2 C28 C . 0.000 XK2 C29 C . 0.000 XK2 C31 C . 0.000 XK2 C32 C . 0.000 XK2 C33 C . 0.000 XK2 C34 C . 0.000 XK2 C35 C . 0.000 XK2 C36 C . 0.000 XK2 C37 C . 0.000 XK2 C61 C . 0.000 XK2 C62 C . 0.000 XK2 C63 C . 0.000 XK2 C64 C . 0.000 XK2 C65 C . 0.000 XK2 C66 C . 0.000 XK2 C67 C . 0.000 XK2 C70 C . 0.000 XK2 C71 C . 0.000 XK2 C72 C . 0.000 XK2 C73 C . 0.000 XK2 C74 C . 0.000 XK2 C75 C . 0.000 XK2 C76 C . 0.000 XK2 C77 C . 0.000 XK2 C78 C . 0.000 XK2 C79 C . 0.000 XK2 H21 H . 0.000 XK2 H22 H . 0.000 XK2 H3 H . 0.000 XK2 H4 H . 0.000 XK2 HO4 H . 0.000 XK2 H5 H . 0.000 XK2 HO5 H . 0.000 XK2 H6 H . 0.000 XK2 H71 H . 0.000 XK2 H72 H . 0.000 XK2 H_21 H . 0.000 XK2 H_22 H . 0.000 XK2 H24 H . 0.000 XK2 H25 H . 0.000 XK2 H26 H . 0.000 XK2 H27 H . 0.000 XK2 H29 H . 0.000 XK2 H311 H . 0.000 XK2 H312 H . 0.000 XK2 H33 H . 0.000 XK2 H34 H . 0.000 XK2 H35 H . 0.000 XK2 H36 H . 0.000 XK2 H37 H . 0.000 XK2 H611 H . 0.000 XK2 H612 H . 0.000 XK2 H63 H . 0.000 XK2 H64 H . 0.000 XK2 H65 H . 0.000 XK2 H66 H . 0.000 XK2 H67 H . 0.000 XK2 H_71 H . 0.000 XK2 H73 H . 0.000 XK2 H74 H . 0.000 XK2 H75 H . 0.000 XK2 H76 H . 0.000 XK2 H78 H . 0.000 XK2 H79 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type XK2 C1 N2 single XK2 C1 N7 single XK2 C1 O1 double XK2 N2 C2 single XK2 N2 C3 single XK2 C2 C20 single XK2 C2 H21 single XK2 C2 H22 single XK2 C3 C4 single XK2 C3 C31 single XK2 C3 H3 single XK2 C4 C5 single XK2 C4 O4 single XK2 C4 H4 single XK2 O4 HO4 single XK2 C5 C6 single XK2 C5 O5 single XK2 C5 H5 single XK2 O5 HO5 single XK2 C6 N7 single XK2 C6 C61 single XK2 C6 H6 single XK2 N7 C7 single XK2 C7 C70 single XK2 C7 H71 single XK2 C7 H72 single XK2 C20 C21 double XK2 C20 C29 single XK2 C21 C22 single XK2 C21 H_21 single XK2 C22 C23 double XK2 C22 H_22 single XK2 C23 C24 single XK2 C23 C28 single XK2 C24 C25 double XK2 C24 H24 single XK2 C25 C26 single XK2 C25 H25 single XK2 C26 C27 double XK2 C26 H26 single XK2 C27 C28 single XK2 C27 H27 single XK2 C28 C29 double XK2 C29 H29 single XK2 C31 C32 single XK2 C31 H311 single XK2 C31 H312 single XK2 C32 C33 double XK2 C32 C37 single XK2 C33 C34 single XK2 C33 H33 single XK2 C34 C35 double XK2 C34 H34 single XK2 C35 C36 single XK2 C35 H35 single XK2 C36 C37 double XK2 C36 H36 single XK2 C37 H37 single XK2 C61 C62 single XK2 C61 H611 single XK2 C61 H612 single XK2 C62 C63 double XK2 C62 C67 single XK2 C63 C64 single XK2 C63 H63 single XK2 C64 C65 double XK2 C64 H64 single XK2 C65 C66 single XK2 C65 H65 single XK2 C66 C67 double XK2 C66 H66 single XK2 C67 H67 single XK2 C70 C71 double XK2 C70 C79 single XK2 C71 C72 single XK2 C71 H_71 single XK2 C72 C73 double XK2 C72 C77 single XK2 C73 C74 single XK2 C73 H73 single XK2 C74 C75 double XK2 C74 H74 single XK2 C75 C76 single XK2 C75 H75 single XK2 C76 C77 double XK2 C76 H76 single XK2 C77 C78 single XK2 C78 C79 double XK2 C78 H78 single XK2 C79 H79 single # data_comp_XL1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XL1 CA C . 0.000 XL1 CB C . 0.000 XL1 SG S . 0.000 XL1 HSG H . 0.000 XL1 HA1 H . 0.000 XL1 HA2 H . 0.000 XL1 HA3 H . 0.000 XL1 HB1 H . 0.000 XL1 HB2 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type XL1 CA CB single XL1 CA HA1 single XL1 CA HA2 single XL1 CA HA3 single XL1 CB SG single XL1 CB HB1 single XL1 CB HB2 single XL1 SG HSG single # data_comp_XMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XMP P P . 0.000 XMP O1P O . 0.000 XMP O2P O . 0.000 XMP 'O5'' O . 0.000 XMP O3P O . 0.000 XMP 'C5'' C . 0.000 XMP 'C4'' C . 0.000 XMP 'O4'' O . 0.000 XMP 'C1'' C . 0.000 XMP N9 N . 0.000 XMP C4 C . 0.000 XMP N3 N . 0.000 XMP N1 N . 0.000 XMP C2 C . 0.000 XMP O2 O . 0.000 XMP C6 C . 0.000 XMP O6 O . 0.000 XMP C5 C . 0.000 XMP N7 N . 1.000 XMP C8 C . 0.000 XMP 'C2'' C . 0.000 XMP 'O2'' O . 0.000 XMP 'C3'' C . 0.000 XMP 'O3'' O . 0.000 XMP HOP1 H . 0.000 XMP HOP2 H . 0.000 XMP 'H5'2' H . 0.000 XMP 'H5'1' H . 0.000 XMP 'H4'' H . 0.000 XMP 'H1'' H . 0.000 XMP H3 H . 0.000 XMP H1 H . 0.000 XMP H7 H . 0.000 XMP H8 H . 0.000 XMP 'H2'' H . 0.000 XMP H2O1 H . 0.000 XMP 'H3'' H . 0.000 XMP H3O1 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type XMP P O1P single XMP P O2P single XMP P 'O5'' single XMP P O3P double XMP O1P HOP1 single XMP O2P HOP2 single XMP 'O5'' 'C5'' single XMP 'C5'' 'C4'' single XMP 'C5'' 'H5'2' single XMP 'C5'' 'H5'1' single XMP 'C4'' 'O4'' single XMP 'C4'' 'C3'' single XMP 'C4'' 'H4'' single XMP 'O4'' 'C1'' single XMP 'C1'' N9 single XMP 'C1'' 'C2'' single XMP 'C1'' 'H1'' single XMP N9 C4 single XMP N9 C8 single XMP C4 N3 single XMP C4 C5 double XMP N3 C2 single XMP N3 H3 single XMP N1 C2 single XMP N1 C6 single XMP N1 H1 single XMP C2 O2 double XMP C6 O6 double XMP C6 C5 single XMP C5 N7 single XMP N7 C8 double XMP N7 H7 single XMP C8 H8 single XMP 'C2'' 'O2'' single XMP 'C2'' 'C3'' single XMP 'C2'' 'H2'' single XMP 'O2'' H2O1 single XMP 'C3'' 'O3'' single XMP 'C3'' 'H3'' single XMP 'O3'' H3O1 single # data_comp_XV6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XV6 O1 O . 0.000 XV6 O4 O . 0.000 XV6 O5 O . 0.000 XV6 N2 N . 0.000 XV6 N7 N . 0.000 XV6 C1 C . 0.000 XV6 C2 C . 0.000 XV6 C3 C . 0.000 XV6 C4 C . 0.000 XV6 C5 C . 0.000 XV6 C6 C . 0.000 XV6 C7 C . 0.000 XV6 C31 C . 0.000 XV6 C32 C . 0.000 XV6 C33 C . 0.000 XV6 C34 C . 0.000 XV6 C35 C . 0.000 XV6 C36 C . 0.000 XV6 C37 C . 0.000 XV6 C61 C . 0.000 XV6 C62 C . 0.000 XV6 C63 C . 0.000 XV6 C64 C . 0.000 XV6 C65 C . 0.000 XV6 C66 C . 0.000 XV6 C67 C . 0.000 XV6 C20 C . 0.000 XV6 C21 C . 0.000 XV6 C22 C . 0.000 XV6 C23 C . 0.000 XV6 C24 C . 0.000 XV6 C25 C . 0.000 XV6 C26 C . 0.000 XV6 O26 O . 0.000 XV6 N26 N . 0.000 XV6 N27 N . 0.000 XV6 C27 C . 0.000 XV6 C28 C . 0.000 XV6 S29 S . 0.000 XV6 C29 C . 0.000 XV6 C70 C . 0.000 XV6 C71 C . 0.000 XV6 C72 C . 0.000 XV6 C73 C . 0.000 XV6 C74 C . 0.000 XV6 C75 C . 0.000 XV6 C76 C . 0.000 XV6 O76 O . 0.000 XV6 N76 N . 0.000 XV6 N77 N . 0.000 XV6 C77 C . 0.000 XV6 C78 C . 0.000 XV6 S79 S . 0.000 XV6 C79 C . 0.000 XV6 H281 H . 0.000 XV6 H291 H . 0.000 XV6 HN26 H . 0.000 XV6 H231 H . 0.000 XV6 H241 H . 0.000 XV6 H251 H . 0.000 XV6 H211 H . 0.000 XV6 H21 H . 0.000 XV6 H22 H . 0.000 XV6 H31 H . 0.000 XV6 H311 H . 0.000 XV6 H312 H . 0.000 XV6 H371 H . 0.000 XV6 H361 H . 0.000 XV6 H351 H . 0.000 XV6 H341 H . 0.000 XV6 H331 H . 0.000 XV6 H41 H . 0.000 XV6 HO41 H . 0.000 XV6 H51 H . 0.000 XV6 HO51 H . 0.000 XV6 H61 H . 0.000 XV6 H611 H . 0.000 XV6 H612 H . 0.000 XV6 H671 H . 0.000 XV6 H661 H . 0.000 XV6 H651 H . 0.000 XV6 H641 H . 0.000 XV6 H631 H . 0.000 XV6 H71 H . 0.000 XV6 H72 H . 0.000 XV6 H711 H . 0.000 XV6 H751 H . 0.000 XV6 H741 H . 0.000 XV6 H731 H . 0.000 XV6 HN76 H . 0.000 XV6 H781 H . 0.000 XV6 H791 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type XV6 O1 C1 double XV6 O4 C4 single XV6 O4 HO41 single XV6 O5 C5 single XV6 O5 HO51 single XV6 N2 C1 single XV6 N2 C2 single XV6 N2 C3 single XV6 N7 C1 single XV6 N7 C6 single XV6 N7 C7 single XV6 C2 C20 single XV6 C2 H21 single XV6 C2 H22 single XV6 C3 C4 single XV6 C3 C31 single XV6 C3 H31 single XV6 C4 C5 single XV6 C4 H41 single XV6 C5 C6 single XV6 C5 H51 single XV6 C6 C61 single XV6 C6 H61 single XV6 C7 C70 single XV6 C7 H71 single XV6 C7 H72 single XV6 C31 C32 single XV6 C31 H311 single XV6 C31 H312 single XV6 C32 C33 double XV6 C32 C37 single XV6 C33 C34 single XV6 C33 H331 single XV6 C34 C35 double XV6 C34 H341 single XV6 C35 C36 single XV6 C35 H351 single XV6 C36 C37 double XV6 C36 H361 single XV6 C37 H371 single XV6 C61 C62 single XV6 C61 H611 single XV6 C61 H612 single XV6 C62 C63 double XV6 C62 C67 single XV6 C63 C64 single XV6 C63 H631 single XV6 C64 C65 double XV6 C64 H641 single XV6 C65 C66 single XV6 C65 H651 single XV6 C66 C67 double XV6 C66 H661 single XV6 C67 H671 single XV6 C20 C21 double XV6 C20 C25 single XV6 C21 C22 single XV6 C21 H211 single XV6 C22 C23 double XV6 C22 C26 single XV6 C23 C24 single XV6 C23 H231 single XV6 C24 C25 double XV6 C24 H241 single XV6 C25 H251 single XV6 C26 O26 double XV6 C26 N26 single XV6 N26 C27 single XV6 N26 HN26 single XV6 N27 C27 double XV6 N27 C28 single XV6 C27 S29 single XV6 C28 C29 double XV6 C28 H281 single XV6 S29 C29 single XV6 C29 H291 single XV6 C70 C71 double XV6 C70 C75 single XV6 C71 C72 single XV6 C71 H711 single XV6 C72 C73 double XV6 C72 C76 single XV6 C73 C74 single XV6 C73 H731 single XV6 C74 C75 double XV6 C74 H741 single XV6 C75 H751 single XV6 C76 O76 double XV6 C76 N76 single XV6 N76 C77 single XV6 N76 HN76 single XV6 N77 C77 double XV6 N77 C78 single XV6 C77 S79 single XV6 C78 C79 double XV6 C78 H781 single XV6 S79 C79 single XV6 C79 H791 single # data_comp_Y3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Y3 C1 C . 0.000 Y3 C2 C . 0.000 Y3 C3 C . 0.000 Y3 C4 C . 0.000 Y3 C5 C . 0.000 Y3 C6 C . 0.000 Y3 C7 C . 0.000 Y3 C8 C . 0.000 Y3 C9 C . 0.000 Y3 C10 C . 0.000 Y3 S11 S . 0.000 Y3 O12 O . 0.000 Y3 O13 O . 0.000 Y3 O14 O . 0.000 Y3 N15 N . 0.000 Y3 C16 C . 0.000 Y3 O17 O . 0.000 Y3 C18 C . 0.000 Y3 S19 S . 0.000 Y3 O20 O . 0.000 Y3 O21 O . 0.000 Y3 O22 O . 0.000 Y3 O23 O . 0.000 Y3 H2 H . 0.000 Y3 H4 H . 0.000 Y3 H8 H . 0.000 Y3 H10 H . 0.000 Y3 HO4 H . 0.000 Y3 HN5 H . 0.000 Y3 H181 H . 0.000 Y3 H182 H . 0.000 Y3 H183 H . 0.000 Y3 HO2 H . 0.000 Y3 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 Y3 C1 C2 double Y3 C1 C6 single Y3 C1 O23 single Y3 C2 C3 single Y3 C2 H2 single Y3 C3 C4 double Y3 C3 S11 single Y3 C4 C5 single Y3 C4 H4 single Y3 C5 C6 double Y3 C5 C10 single Y3 C6 C7 single Y3 C7 C8 double Y3 C7 N15 single Y3 C8 C9 single Y3 C8 H8 single Y3 C9 C10 double Y3 C9 S19 single Y3 C10 H10 single Y3 S11 O12 double Y3 S11 O13 double Y3 S11 O14 single Y3 O14 HO4 single Y3 N15 C16 single Y3 N15 HN5 single Y3 C16 O17 double Y3 C16 C18 single Y3 C18 H181 single Y3 C18 H182 single Y3 C18 H183 single Y3 S19 O20 double Y3 S19 O21 double Y3 S19 O22 single Y3 O22 HO2 single Y3 O23 HO3 single # data_comp_YOF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge YOF N N . 0.000 YOF CA C . 0.000 YOF C C . 0.000 YOF O O . 0.000 YOF OXT O . 0.000 YOF CB C . 0.000 YOF CG C . 0.000 YOF CD1 C . 0.000 YOF CD2 C . 0.000 YOF CE1 C . 0.000 YOF CE2 C . 0.000 YOF CZ C . 0.000 YOF OH O . 0.000 YOF F F . 0.000 YOF HN1 H . 0.000 YOF HN2 H . 0.000 YOF HA H . 0.000 YOF HB1 H . 0.000 YOF HB2 H . 0.000 YOF HD1 H . 0.000 YOF HD2 H . 0.000 YOF HE2 H . 0.000 YOF HO H . 0.000 YOF 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 YOF N CA single YOF N HN1 single YOF N HN2 single YOF CA CB single YOF CA C single YOF CA HA single YOF C O double YOF C OXT single YOF OXT HXT single YOF CB CG single YOF CB HB1 single YOF CB HB2 single YOF CG CD1 double YOF CG CD2 single YOF CD1 CE1 single YOF CD1 HD1 single YOF CD2 CE2 double YOF CD2 HD2 single YOF CE1 CZ double YOF CE1 F single YOF CE2 CZ single YOF CE2 HE2 single YOF CZ OH single YOF OH HO single # data_comp_YYG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge YYG P P . 0.000 YYG O1P O . 0.000 YYG O2P O . 0.000 YYG O3P O . 0.000 YYG O5* O . 0.000 YYG C5* C . 0.000 YYG C4* C . 0.000 YYG O4* O . 0.000 YYG C3* C . 0.000 YYG O3* O . 0.000 YYG C2* C . 0.000 YYG O2* O . 0.000 YYG C1* C . 0.000 YYG N9 N . 0.000 YYG C8 C . 0.000 YYG N7 N . 0.000 YYG C5 C . 0.000 YYG C6 C . 0.000 YYG O6 O . 0.000 YYG N1 N . 0.000 YYG C2 C . 0.000 YYG N2 N . 0.000 YYG N3 N . 0.000 YYG C3 C . 0.000 YYG C4 C . 0.000 YYG C10 C . 0.000 YYG C11 C . 0.000 YYG C12 C . 0.000 YYG C13 C . 0.000 YYG C14 C . 0.000 YYG C15 C . 0.000 YYG C16 C . 0.000 YYG O17 O . 0.000 YYG O18 O . 0.000 YYG C19 C . 0.000 YYG N20 N . 0.000 YYG C21 C . 0.000 YYG O22 O . 0.000 YYG O23 O . 0.000 YYG C24 C . 0.000 YYG HOP2 H . 0.000 YYG HOP3 H . 0.000 YYG H5*1 H . 0.000 YYG H5*2 H . 0.000 YYG H4* H . 0.000 YYG H3* H . 0.000 YYG H2* H . 0.000 YYG H1* H . 0.000 YYG HO*2 H . 0.000 YYG H3T H . 0.000 YYG H8 H . 0.000 YYG H31 H . 0.000 YYG H32 H . 0.000 YYG H33 H . 0.000 YYG H101 H . 0.000 YYG H102 H . 0.000 YYG H103 H . 0.000 YYG H131 H . 0.000 YYG H132 H . 0.000 YYG H141 H . 0.000 YYG H142 H . 0.000 YYG H15 H . 0.000 YYG HN20 H . 0.000 YYG H191 H . 0.000 YYG H192 H . 0.000 YYG H193 H . 0.000 YYG H241 H . 0.000 YYG H242 H . 0.000 YYG 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 YYG P O1P double YYG P O2P single YYG P O3P single YYG P O5* single YYG O2P HOP2 single YYG O3P HOP3 single YYG O5* C5* single YYG C5* C4* single YYG C5* H5*1 single YYG C5* H5*2 single YYG C4* O4* single YYG C4* C3* single YYG C4* H4* single YYG O4* C1* single YYG C3* O3* single YYG C3* C2* single YYG C3* H3* single YYG O3* H3T single YYG C2* O2* single YYG C2* C1* single YYG C2* H2* single YYG O2* HO*2 single YYG C1* N9 single YYG C1* H1* single YYG N9 C8 single YYG N9 C4 single YYG C8 N7 double YYG C8 H8 single YYG N7 C5 single YYG C5 C6 single YYG C5 C4 double YYG C6 O6 double YYG C6 N1 single YYG N1 C2 single YYG N1 C12 single YYG C2 N2 double YYG C2 N3 single YYG N2 C11 single YYG N3 C3 single YYG N3 C4 single YYG C3 H31 single YYG C3 H32 single YYG C3 H33 single YYG C10 C11 single YYG C10 H101 single YYG C10 H102 single YYG C10 H103 single YYG C11 C12 double YYG C12 C13 single YYG C13 C14 single YYG C13 H131 single YYG C13 H132 single YYG C14 C15 single YYG C14 H141 single YYG C14 H142 single YYG C15 C16 single YYG C15 N20 single YYG C15 H15 single YYG C16 O17 double YYG C16 O18 single YYG O18 C19 single YYG C19 H191 single YYG C19 H192 single YYG C19 H193 single YYG N20 C21 single YYG N20 HN20 single YYG C21 O22 double YYG C21 O23 single YYG O23 C24 single YYG C24 H241 single YYG C24 H242 single YYG C24 H243 single # data_comp_Z23 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Z23 C1 C . 0.000 Z23 C2 C . 0.000 Z23 C3 C . 0.000 Z23 C4 C . 0.000 Z23 C5 C . 0.000 Z23 C6 C . 0.000 Z23 O7 O . 0.000 Z23 C8 C . 0.000 Z23 N9 N . 0.000 Z23 C10 C . 0.000 Z23 C11 C . 0.000 Z23 C12 C . 0.000 Z23 C13 C . 0.000 Z23 O14 O . 0.000 Z23 C15 C . 0.000 Z23 C16 C . 0.000 Z23 C17 C . 0.000 Z23 C18 C . 0.000 Z23 C19 C . 0.000 Z23 C20 C . 0.000 Z23 C21 C . 0.000 Z23 N22 N . 0.000 Z23 C23 C . 0.000 Z23 N24 N . 0.000 Z23 N25 N . 1.000 Z23 F26 F . 0.000 Z23 C27 C . 0.000 Z23 F28 F . 0.000 Z23 N38 N . 1.000 Z23 H29 H . 0.000 Z23 H30 H . 0.000 Z23 H31 H . 0.000 Z23 H32 H . 0.000 Z23 H33 H . 0.000 Z23 H34 H . 0.000 Z23 H35 H . 0.000 Z23 H36 H . 0.000 Z23 H39 H . 0.000 Z23 H40 H . 0.000 Z23 H41 H . 0.000 Z23 H42 H . 0.000 Z23 H43 H . 0.000 Z23 H44 H . 0.000 Z23 H46 H . 0.000 Z23 H47 H . 0.000 Z23 H48 H . 0.000 Z23 H49 H . 0.000 Z23 H50 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type Z23 C1 C2 double Z23 C1 C6 single Z23 C1 H29 single Z23 C2 C3 single Z23 C2 C23 single Z23 C3 C4 double Z23 C3 H30 single Z23 C4 C5 single Z23 C4 O7 single Z23 C5 C6 double Z23 C5 H31 single Z23 C6 H32 single Z23 O7 C8 single Z23 C8 N9 double Z23 C8 C11 single Z23 N9 C10 single Z23 C10 C13 double Z23 C10 O14 single Z23 C11 C12 double Z23 C11 F26 single Z23 C12 C13 single Z23 C12 C27 single Z23 C13 F28 single Z23 O14 C15 single Z23 C15 C16 double Z23 C15 C20 single Z23 C16 C17 single Z23 C16 H33 single Z23 C17 C18 double Z23 C17 H34 single Z23 C18 C19 single Z23 C18 H35 single Z23 C19 C20 double Z23 C19 C21 single Z23 C20 H36 single Z23 C21 N22 single Z23 C21 N38 double Z23 N22 H39 single Z23 N22 H46 single Z23 C23 N24 single Z23 C23 N25 double Z23 N24 H40 single Z23 N24 H48 single Z23 N25 H41 single Z23 N25 H47 single Z23 C27 H42 single Z23 C27 H43 single Z23 C27 H44 single Z23 N38 H49 single Z23 N38 H50 single # data_comp_Z5A # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge Z5A N1T N . 0.000 Z5A C2T C . 0.000 Z5A O2T O . 0.000 Z5A N3T N . 0.000 Z5A C4T C . 0.000 Z5A O4T O . 0.000 Z5A C5T C . 0.000 Z5A C6T C . 0.000 Z5A C7T C . 0.000 Z5A 'C5'' C . 0.000 Z5A 'O5'' O . 0.000 Z5A 'C4'' C . 0.000 Z5A 'O4'' O . 0.000 Z5A 'C3'' C . 0.000 Z5A 'C2'' C . 0.000 Z5A 'C1'' C . 0.000 Z5A NA3 N . 0.000 Z5A N3B N . 1.000 Z5A N3C N . -1.000 Z5A PA P . 0.000 Z5A O1P O . 0.000 Z5A O2P O . -1.000 Z5A OPA O . 0.000 Z5A PB P . 0.000 Z5A O3P O . 0.000 Z5A O4P O . -1.000 Z5A OPB O . 0.000 Z5A PC P . 0.000 Z5A O5P O . 0.000 Z5A O6P O . -1.000 Z5A OPC O . 0.000 Z5A PD P . 0.000 Z5A O7P O . 0.000 Z5A O8P O . -1.000 Z5A OPD O . 0.000 Z5A PE P . 0.000 Z5A O9P O . 0.000 Z5A OAP O . -1.000 Z5A O5* O . 0.000 Z5A C5* C . 0.000 Z5A C4* C . 0.000 Z5A O4* O . 0.000 Z5A C3* C . 0.000 Z5A O3* O . 0.000 Z5A C2* C . 0.000 Z5A O2* O . 0.000 Z5A C1* C . 0.000 Z5A N9A N . 0.000 Z5A C8A C . 0.000 Z5A N7A N . 0.000 Z5A C5A C . 0.000 Z5A C6A C . 0.000 Z5A N6A N . 0.000 Z5A N1A N . 0.000 Z5A C2A C . 0.000 Z5A N3A N . 0.000 Z5A C4A C . 0.000 Z5A H3T H . 0.000 Z5A H6T H . 0.000 Z5A H7T1 H . 0.000 Z5A H7T2 H . 0.000 Z5A H7T3 H . 0.000 Z5A 'H5'1' H . 0.000 Z5A 'H5'2' H . 0.000 Z5A 'H4'' H . 0.000 Z5A 'H3'' H . 0.000 Z5A 'H2'1' H . 0.000 Z5A 'H2'2' H . 0.000 Z5A 'H1'' H . 0.000 Z5A H5*1 H . 0.000 Z5A H5*2 H . 0.000 Z5A H4* H . 0.000 Z5A H3* H . 0.000 Z5A HO*3 H . 0.000 Z5A H2* H . 0.000 Z5A HO*2 H . 0.000 Z5A H1* H . 0.000 Z5A H8A H . 0.000 Z5A H6A1 H . 0.000 Z5A H6A2 H . 0.000 Z5A H2A H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type Z5A N1T C6T single Z5A N1T C2T single Z5A N1T 'C1'' single Z5A C2T O2T double Z5A C2T N3T single Z5A N3T C4T single Z5A N3T H3T single Z5A C4T O4T double Z5A C4T C5T single Z5A C5T C6T double Z5A C5T C7T single Z5A C6T H6T single Z5A C7T H7T1 single Z5A C7T H7T2 single Z5A C7T H7T3 single Z5A 'C5'' 'C4'' single Z5A 'C5'' 'O5'' single Z5A 'C5'' 'H5'1' single Z5A 'C5'' 'H5'2' single Z5A 'O5'' PA single Z5A 'C4'' 'O4'' single Z5A 'C4'' 'C3'' single Z5A 'C4'' 'H4'' single Z5A 'O4'' 'C1'' single Z5A 'C3'' 'C2'' single Z5A 'C3'' NA3 single Z5A 'C3'' 'H3'' single Z5A 'C2'' 'C1'' single Z5A 'C2'' 'H2'1' single Z5A 'C2'' 'H2'2' single Z5A 'C1'' 'H1'' single Z5A NA3 N3B double Z5A N3B N3C double Z5A PA O1P double Z5A PA O2P single Z5A PA OPA single Z5A OPA PB single Z5A PB O3P double Z5A PB O4P single Z5A PB OPB single Z5A OPB PC single Z5A PC O5P double Z5A PC O6P single Z5A PC OPC single Z5A OPC PD single Z5A PD O7P double Z5A PD O8P single Z5A PD OPD single Z5A OPD PE single Z5A PE O9P double Z5A PE OAP single Z5A PE O5* single Z5A O5* C5* single Z5A C5* C4* single Z5A C5* H5*1 single Z5A C5* H5*2 single Z5A C4* O4* single Z5A C4* C3* single Z5A C4* H4* single Z5A O4* C1* single Z5A C3* C2* single Z5A C3* O3* single Z5A C3* H3* single Z5A O3* HO*3 single Z5A C2* C1* single Z5A C2* O2* single Z5A C2* H2* single Z5A O2* HO*2 single Z5A C1* N9A single Z5A C1* H1* single Z5A N9A C4A single Z5A N9A C8A single Z5A C8A H8A single Z5A C8A N7A double Z5A N7A C5A single Z5A C5A C4A double Z5A C5A C6A single Z5A C6A N1A double Z5A C6A N6A single Z5A N6A H6A1 single Z5A N6A H6A2 single Z5A N1A C2A single Z5A C2A N3A double Z5A C2A H2A single Z5A N3A C4A single # data_comp_ZAF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZAF C1 C . 0.000 ZAF O1A O . 0.000 ZAF O1B O . 0.000 ZAF C2A C . 0.000 ZAF C2 C . 0.000 ZAF CP1 C . 0.000 ZAF CP2 C . 0.000 ZAF CP3 C . 0.000 ZAF CP4 C . 0.000 ZAF CP5 C . 0.000 ZAF CP6 C . 0.000 ZAF O3 O . 0.000 ZAF P3 P . 0.000 ZAF O3A O . 0.000 ZAF O3B O . 0.000 ZAF C4 C . 0.000 ZAF C4A C . 0.000 ZAF N5 N . 0.000 ZAF C6 C . 0.000 ZAF O6 O . 0.000 ZAF C7 C . 0.000 ZAF C7A C . 0.000 ZAF N8 N . 0.000 ZAF C9 C . 0.000 ZAF O9 O . 0.000 ZAF O10 O . 0.000 ZAF C11 C . 0.000 ZAF CP1* C . 0.000 ZAF CP2* C . 0.000 ZAF CP3* C . 0.000 ZAF CP4* C . 0.000 ZAF CP5* C . 0.000 ZAF CP6* C . 0.000 ZAF HOB1 H . 0.000 ZAF H2A1 H . 0.000 ZAF H2A2 H . 0.000 ZAF H2 H . 0.000 ZAF HP2 H . 0.000 ZAF HP3 H . 0.000 ZAF HP4 H . 0.000 ZAF HP5 H . 0.000 ZAF HP6 H . 0.000 ZAF HOB3 H . 0.000 ZAF H4 H . 0.000 ZAF H4A1 H . 0.000 ZAF H4A2 H . 0.000 ZAF H4A3 H . 0.000 ZAF HN5 H . 0.000 ZAF H7 H . 0.000 ZAF H7A1 H . 0.000 ZAF H7A2 H . 0.000 ZAF H7A3 H . 0.000 ZAF HN8 H . 0.000 ZAF H111 H . 0.000 ZAF H112 H . 0.000 ZAF HP2* H . 0.000 ZAF HP3* H . 0.000 ZAF HP4* H . 0.000 ZAF HP5* H . 0.000 ZAF HP6* H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ZAF C1 O1A double ZAF C1 O1B single ZAF C1 C2 single ZAF O1B HOB1 single ZAF C2A C2 single ZAF C2A CP1 single ZAF C2A H2A1 single ZAF C2A H2A2 single ZAF C2 O3 single ZAF C2 H2 single ZAF CP1 CP2 double ZAF CP1 CP6 single ZAF CP2 CP3 single ZAF CP2 HP2 single ZAF CP3 CP4 double ZAF CP3 HP3 single ZAF CP4 CP5 single ZAF CP4 HP4 single ZAF CP5 CP6 double ZAF CP5 HP5 single ZAF CP6 HP6 single ZAF O3 P3 single ZAF P3 O3A double ZAF P3 O3B single ZAF P3 C4 single ZAF O3B HOB3 single ZAF C4 C4A single ZAF C4 N5 single ZAF C4 H4 single ZAF C4A H4A1 single ZAF C4A H4A2 single ZAF C4A H4A3 single ZAF N5 C6 single ZAF N5 HN5 single ZAF C6 O6 double ZAF C6 C7 single ZAF C7 N8 single ZAF C7 C7A single ZAF C7 H7 single ZAF C7A H7A1 single ZAF C7A H7A2 single ZAF C7A H7A3 single ZAF N8 C9 single ZAF N8 HN8 single ZAF C9 O9 double ZAF C9 O10 single ZAF O10 C11 single ZAF C11 CP1* single ZAF C11 H111 single ZAF C11 H112 single ZAF CP1* CP2* double ZAF CP1* CP6* single ZAF CP2* CP3* single ZAF CP2* HP2* single ZAF CP3* CP4* double ZAF CP3* HP3* single ZAF CP4* CP5* single ZAF CP4* HP4* single ZAF CP5* CP6* double ZAF CP5* HP5* single ZAF CP6* HP6* single # data_comp_ZAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZAP C1 C . 0.000 ZAP C2 C . 0.000 ZAP C3 C . 0.000 ZAP C4 C . 0.000 ZAP C5 C . 0.000 ZAP C6 C . 0.000 ZAP C7 C . 0.000 ZAP C8 C . 0.000 ZAP C9 C . 0.000 ZAP C10 C . 0.000 ZAP C11 C . 0.000 ZAP C12 C . 0.000 ZAP C13 C . 0.000 ZAP C14 C . 0.000 ZAP C15 C . 0.000 ZAP C16 C . 0.000 ZAP N1 N . 0.000 ZAP N2 N . 0.000 ZAP N3 N . 0.000 ZAP O3 O . 0.000 ZAP O4 O . 0.000 ZAP O1P O . 0.000 ZAP O2P O . 0.000 ZAP O3P O . 0.000 ZAP P P . 0.000 ZAP H3 H . 0.000 ZAP H4 H . 0.000 ZAP H6 H . 0.000 ZAP H7 H . 0.000 ZAP H8 H . 0.000 ZAP H101 H . 0.000 ZAP H102 H . 0.000 ZAP H12 H . 0.000 ZAP H13 H . 0.000 ZAP H14 H . 0.000 ZAP H15 H . 0.000 ZAP H16 H . 0.000 ZAP HN1 H . 0.000 ZAP HN21 H . 0.000 ZAP HN22 H . 0.000 ZAP HN3 H . 0.000 ZAP HOP2 H . 0.000 ZAP 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 ZAP C1 C2 single ZAP C1 N1 double ZAP C1 N2 single ZAP C2 C3 double ZAP C2 C7 single ZAP C3 C4 single ZAP C3 H3 single ZAP C4 C5 double ZAP C4 H4 single ZAP C5 C6 single ZAP C5 C8 single ZAP C6 C7 double ZAP C6 H6 single ZAP C7 H7 single ZAP C8 N3 single ZAP C8 P single ZAP C8 H8 single ZAP C9 N3 single ZAP C9 O3 double ZAP C9 O4 single ZAP C10 C11 single ZAP C10 O4 single ZAP C10 H101 single ZAP C10 H102 single ZAP C11 C12 double ZAP C11 C16 single ZAP C12 C13 single ZAP C12 H12 single ZAP C13 C14 double ZAP C13 H13 single ZAP C14 C15 single ZAP C14 H14 single ZAP C15 C16 double ZAP C15 H15 single ZAP C16 H16 single ZAP N1 HN1 single ZAP N2 HN21 single ZAP N2 HN22 single ZAP N3 HN3 single ZAP O1P P double ZAP O2P P single ZAP O2P HOP2 single ZAP O3P P single ZAP O3P HOP3 single # data_comp_ZEB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZEB N1 N . 0.000 ZEB C2 C . 0.000 ZEB O2 O . 0.000 ZEB N3 N . 0.000 ZEB C4 C . 0.000 ZEB O4 O . 0.000 ZEB C5 C . 0.000 ZEB C6 C . 0.000 ZEB 'C1'' C . 0.000 ZEB 'C2'' C . 0.000 ZEB 'O2'' O . 0.000 ZEB 'C3'' C . 0.000 ZEB 'O3'' O . 0.000 ZEB 'C4'' C . 0.000 ZEB 'O4'' O . 0.000 ZEB 'C5'' C . 0.000 ZEB 'O5'' O . 0.000 ZEB HN3 H . 0.000 ZEB H4 H . 0.000 ZEB HO4 H . 0.000 ZEB H5 H . 0.000 ZEB H6 H . 0.000 ZEB 'H1'' H . 0.000 ZEB 'H2'' H . 0.000 ZEB HO2 H . 0.000 ZEB 'H3'' H . 0.000 ZEB HO3 H . 0.000 ZEB 'H4'' H . 0.000 ZEB 'H5'1' H . 0.000 ZEB 'H5'2' H . 0.000 ZEB 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 ZEB N1 C2 single ZEB N1 C6 single ZEB N1 'C1'' single ZEB C2 N3 single ZEB C2 O2 double ZEB N3 C4 single ZEB N3 HN3 single ZEB C4 C5 single ZEB C4 O4 single ZEB C4 H4 single ZEB O4 HO4 single ZEB C5 C6 double ZEB C5 H5 single ZEB C6 H6 single ZEB 'C1'' 'C2'' single ZEB 'C1'' 'O4'' single ZEB 'C1'' 'H1'' single ZEB 'C2'' 'C3'' single ZEB 'C2'' 'O2'' single ZEB 'C2'' 'H2'' single ZEB 'O2'' HO2 single ZEB 'C3'' 'C4'' single ZEB 'C3'' 'O3'' single ZEB 'C3'' 'H3'' single ZEB 'O3'' HO3 single ZEB 'C4'' 'C5'' single ZEB 'C4'' 'O4'' single ZEB 'C4'' 'H4'' single ZEB 'C5'' 'O5'' single ZEB 'C5'' 'H5'1' single ZEB 'C5'' 'H5'2' single ZEB 'O5'' HO5 single # data_comp_ZID # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZID AP P . 0.000 ZID AO1 O . 0.000 ZID AO2 O . 0.000 ZID AO5* O . 0.000 ZID AC5* C . 0.000 ZID AC4* C . 0.000 ZID AO4* O . 0.000 ZID AC3* C . 0.000 ZID AO3* O . 0.000 ZID AC2* C . 0.000 ZID AO2* O . 0.000 ZID AC1* C . 0.000 ZID AN9 N . 0.000 ZID AC8 C . 0.000 ZID AN7 N . 0.000 ZID AC5 C . 0.000 ZID AC6 C . 0.000 ZID AN6 N . 0.000 ZID AN1 N . 0.000 ZID AC2 C . 0.000 ZID AN3 N . 0.000 ZID AC4 C . 0.000 ZID O3 O . 0.000 ZID NP P . 0.000 ZID NO1 O . 0.000 ZID NO2 O . -1.000 ZID NO5* O . 0.000 ZID NC5* C . 0.000 ZID NC4* C . 0.000 ZID NO4* O . 0.000 ZID NC3* C . 0.000 ZID NO3* O . 0.000 ZID NC2* C . 0.000 ZID NO2* O . 0.000 ZID NC1* C . 0.000 ZID NN1 N . 1.000 ZID NC2 C . 0.000 ZID NC3 C . 0.000 ZID NC7 C . 0.000 ZID NO7 O . 0.000 ZID NN7 N . 0.000 ZID NC4 C . 0.000 ZID NC5 C . 0.000 ZID NC6 C . 0.000 ZID ZC7 C . 0.000 ZID ZO7 O . 0.000 ZID ZN1 N . 0.000 ZID ZC2 C . 0.000 ZID ZC3 C . 0.000 ZID ZC4 C . 0.000 ZID ZC5 C . 0.000 ZID ZC6 C . 0.000 ZID HOA2 H . 0.000 ZID AH51 H . 0.000 ZID AH52 H . 0.000 ZID AH4* H . 0.000 ZID AH3* H . 0.000 ZID AHO3 H . 0.000 ZID AH2* H . 0.000 ZID AHO2 H . 0.000 ZID AH1* H . 0.000 ZID AH8 H . 0.000 ZID AH61 H . 0.000 ZID AH62 H . 0.000 ZID AH2 H . 0.000 ZID NH51 H . 0.000 ZID NH52 H . 0.000 ZID NH4* H . 0.000 ZID NH3* H . 0.000 ZID NHO3 H . 0.000 ZID NH2* H . 0.000 ZID NHO2 H . 0.000 ZID NH1* H . 0.000 ZID NH2 H . 0.000 ZID NH71 H . 0.000 ZID NH72 H . 0.000 ZID NH5 H . 0.000 ZID NH6 H . 0.000 ZID ZH2 H . 0.000 ZID ZH3 H . 0.000 ZID ZH5 H . 0.000 ZID ZH6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ZID AP AO1 double ZID AP AO2 single ZID AP AO5* single ZID AP O3 single ZID AO2 HOA2 single ZID AO5* AC5* single ZID AC5* AC4* single ZID AC5* AH51 single ZID AC5* AH52 single ZID AC4* AO4* single ZID AC4* AC3* single ZID AC4* AH4* single ZID AO4* AC1* single ZID AC3* AO3* single ZID AC3* AC2* single ZID AC3* AH3* single ZID AO3* AHO3 single ZID AC2* AO2* single ZID AC2* AC1* single ZID AC2* AH2* single ZID AO2* AHO2 single ZID AC1* AN9 single ZID AC1* AH1* single ZID AN9 AC8 single ZID AN9 AC4 single ZID AC8 AN7 double ZID AC8 AH8 single ZID AN7 AC5 single ZID AC5 AC6 single ZID AC5 AC4 double ZID AC6 AN6 single ZID AC6 AN1 double ZID AN6 AH61 single ZID AN6 AH62 single ZID AN1 AC2 single ZID AC2 AN3 double ZID AC2 AH2 single ZID AN3 AC4 single ZID O3 NP single ZID NP NO1 double ZID NP NO2 single ZID NP NO5* single ZID NO5* NC5* single ZID NC5* NC4* single ZID NC5* NH51 single ZID NC5* NH52 single ZID NC4* NO4* single ZID NC4* NC3* single ZID NC4* NH4* single ZID NO4* NC1* single ZID NC3* NO3* single ZID NC3* NC2* single ZID NC3* NH3* single ZID NO3* NHO3 single ZID NC2* NO2* single ZID NC2* NC1* single ZID NC2* NH2* single ZID NO2* NHO2 single ZID NC1* NN1 single ZID NC1* NH1* single ZID NN1 NC2 single ZID NN1 NC6 double ZID NC2 NC3 double ZID NC2 NH2 single ZID NC3 NC7 single ZID NC3 NC4 single ZID NC7 NO7 double ZID NC7 NN7 single ZID NN7 NH71 single ZID NN7 NH72 single ZID NC4 NC5 double ZID NC4 ZC7 single ZID NC5 NC6 single ZID NC5 NH5 single ZID NC6 NH6 single ZID ZC7 ZO7 double ZID ZC7 ZC4 single ZID ZN1 ZC2 double ZID ZN1 ZC6 single ZID ZC2 ZC3 single ZID ZC2 ZH2 single ZID ZC3 ZC4 double ZID ZC3 ZH3 single ZID ZC4 ZC5 single ZID ZC5 ZC6 double ZID ZC5 ZH5 single ZID ZC6 ZH6 single # data_comp_ZK9 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZK9 C1 C . 0.000 ZK9 C2 C . 0.000 ZK9 C3 C . 0.000 ZK9 C4 C . 0.000 ZK9 C5 C . 0.000 ZK9 C6 C . 0.000 ZK9 O7 O . 0.000 ZK9 C8 C . 0.000 ZK9 N9 N . 0.000 ZK9 C10 C . 0.000 ZK9 C11 C . 0.000 ZK9 C12 C . 0.000 ZK9 C13 C . 0.000 ZK9 O14 O . 0.000 ZK9 C15 C . 0.000 ZK9 C16 C . 0.000 ZK9 C17 C . 0.000 ZK9 C18 C . 0.000 ZK9 C19 C . 0.000 ZK9 C20 C . 0.000 ZK9 C21 C . 0.000 ZK9 N22 N . 1.000 ZK9 C23 C . 0.000 ZK9 N24 N . 0.000 ZK9 N25 N . 1.000 ZK9 F26 F . 0.000 ZK9 C27 C . 0.000 ZK9 F28 F . 0.000 ZK9 H29 H . 0.000 ZK9 H30 H . 0.000 ZK9 H31 H . 0.000 ZK9 H32 H . 0.000 ZK9 H33 H . 0.000 ZK9 H34 H . 0.000 ZK9 H35 H . 0.000 ZK9 H36 H . 0.000 ZK9 H37 H . 0.000 ZK9 H38 H . 0.000 ZK9 H39 H . 0.000 ZK9 H40 H . 0.000 ZK9 H41 H . 0.000 ZK9 H42 H . 0.000 ZK9 H43 H . 0.000 ZK9 H44 H . 0.000 ZK9 H45 H . 0.000 ZK9 H46 H . 0.000 ZK9 H47 H . 0.000 ZK9 H48 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ZK9 C1 C2 double ZK9 C1 C6 single ZK9 C1 H29 single ZK9 C2 C3 single ZK9 C2 C23 single ZK9 C3 C4 double ZK9 C3 H30 single ZK9 C4 C5 single ZK9 C4 O7 single ZK9 C5 C6 double ZK9 C5 H31 single ZK9 C6 H32 single ZK9 O7 C8 single ZK9 C8 N9 double ZK9 C8 C11 single ZK9 N9 C10 single ZK9 C10 C13 double ZK9 C10 O14 single ZK9 C11 C12 double ZK9 C11 F26 single ZK9 C12 C13 single ZK9 C12 C27 single ZK9 C13 F28 single ZK9 O14 C15 single ZK9 C15 C16 double ZK9 C15 C20 single ZK9 C16 C17 single ZK9 C16 H33 single ZK9 C17 C18 double ZK9 C17 H34 single ZK9 C18 C19 single ZK9 C18 H35 single ZK9 C19 C20 double ZK9 C19 C21 single ZK9 C20 H36 single ZK9 C21 N22 single ZK9 C21 H37 single ZK9 C21 H38 single ZK9 N22 H39 single ZK9 N22 H45 single ZK9 N22 H46 single ZK9 C23 N24 single ZK9 C23 N25 double ZK9 N24 H40 single ZK9 N24 H48 single ZK9 N25 H41 single ZK9 N25 H47 single ZK9 C27 H42 single ZK9 C27 H43 single ZK9 C27 H44 single # data_comp_ZMR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZMR C1 C . 0.000 ZMR O1A O . 0.000 ZMR O1B O . 0.000 ZMR C2 C . 0.000 ZMR C3 C . 0.000 ZMR C4 C . 0.000 ZMR C5 C . 0.000 ZMR N5 N . 0.000 ZMR C10 C . 0.000 ZMR O10 O . 0.000 ZMR C11 C . 0.000 ZMR C6 C . 0.000 ZMR O6 O . 0.000 ZMR C7 C . 0.000 ZMR O7 O . 0.000 ZMR C8 C . 0.000 ZMR O8 O . 0.000 ZMR C9 C . 0.000 ZMR O9 O . 0.000 ZMR NE N . 0.000 ZMR CZ C . 0.000 ZMR NH1 N . 0.000 ZMR NH2 N . 0.000 ZMR HO1 H . 0.000 ZMR H3 H . 0.000 ZMR H4 H . 0.000 ZMR H5 H . 0.000 ZMR HN5 H . 0.000 ZMR H111 H . 0.000 ZMR H112 H . 0.000 ZMR H113 H . 0.000 ZMR H6 H . 0.000 ZMR H7 H . 0.000 ZMR HO7 H . 0.000 ZMR H8 H . 0.000 ZMR HO8 H . 0.000 ZMR H91 H . 0.000 ZMR H92 H . 0.000 ZMR HO9 H . 0.000 ZMR HN11 H . 0.000 ZMR HN12 H . 0.000 ZMR HN21 H . 0.000 ZMR 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 ZMR C1 O1A single ZMR C1 O1B double ZMR C1 C2 single ZMR O1A HO1 single ZMR C2 C3 double ZMR C2 O6 single ZMR C3 C4 single ZMR C3 H3 single ZMR C4 C5 single ZMR C4 NE single ZMR C4 H4 single ZMR C5 N5 single ZMR C5 C6 single ZMR C5 H5 single ZMR N5 C10 single ZMR N5 HN5 single ZMR C10 O10 double ZMR C10 C11 single ZMR C11 H111 single ZMR C11 H112 single ZMR C11 H113 single ZMR C6 O6 single ZMR C6 C7 single ZMR C6 H6 single ZMR C7 O7 single ZMR C7 C8 single ZMR C7 H7 single ZMR O7 HO7 single ZMR C8 O8 single ZMR C8 C9 single ZMR C8 H8 single ZMR O8 HO8 single ZMR C9 O9 single ZMR C9 H91 single ZMR C9 H92 single ZMR O9 HO9 single ZMR NE CZ double ZMR CZ NH1 single ZMR CZ NH2 single ZMR NH1 HN11 single ZMR NH1 HN12 single ZMR NH2 HN21 single ZMR NH2 HN22 single # data_comp_ZN3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZN3 ZN ZN . 2.000 ZN3 O1 O . 0.000 ZN3 HO11 H . 0.000 ZN3 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 ZN3 ZN O1 single ZN3 O1 HO11 single ZN3 O1 HO12 single # data_comp_ZNO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZNO ZN ZN . 2.000 ZNO O1 O . 0.000 ZNO O2 O . 0.000 ZNO HO11 H . 0.000 ZNO HO12 H . 0.000 ZNO HO13 H . 0.000 ZNO HO14 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ZNO ZN O1 single ZNO ZN O2 single ZNO O1 HO11 single ZNO O1 HO12 single ZNO O2 HO13 single ZNO O2 HO14 single # data_comp_ZPR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZPR C1 C . 0.000 ZPR O2 O . 0.000 ZPR C3 C . 0.000 ZPR C4 C . 0.000 ZPR C5 C . 0.000 ZPR C6 C . 0.000 ZPR N7 N . 0.000 ZPR C8 C . 0.000 ZPR O9 O . 0.000 ZPR C10 C . 0.000 ZPR C11 C . 0.000 ZPR C12 C . 0.000 ZPR C13 C . 0.000 ZPR N14 N . 0.000 ZPR C15 C . 0.000 ZPR O16 O . 0.000 ZPR O17 O . 0.000 ZPR C18 C . 0.000 ZPR C19 C . 0.000 ZPR C20 C . 0.000 ZPR C21 C . 0.000 ZPR C22 C . 0.000 ZPR C23 C . 0.000 ZPR C24 C . 0.000 ZPR H11 H . 0.000 ZPR H31 H . 0.000 ZPR H41 H . 0.000 ZPR H42 H . 0.000 ZPR H51 H . 0.000 ZPR H52 H . 0.000 ZPR H61 H . 0.000 ZPR H62 H . 0.000 ZPR H101 H . 0.000 ZPR H111 H . 0.000 ZPR H112 H . 0.000 ZPR H121 H . 0.000 ZPR H122 H . 0.000 ZPR H131 H . 0.000 ZPR H132 H . 0.000 ZPR H181 H . 0.000 ZPR H182 H . 0.000 ZPR H201 H . 0.000 ZPR H211 H . 0.000 ZPR H221 H . 0.000 ZPR H231 H . 0.000 ZPR H241 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type ZPR C1 O2 double ZPR C1 C3 single ZPR C1 H11 single ZPR C3 C4 single ZPR C3 N7 single ZPR C3 H31 single ZPR C4 C5 single ZPR C4 H41 single ZPR C4 H42 single ZPR C5 C6 single ZPR C5 H51 single ZPR C5 H52 single ZPR C6 N7 single ZPR C6 H61 single ZPR C6 H62 single ZPR N7 C8 single ZPR C8 O9 double ZPR C8 C10 single ZPR C10 C11 single ZPR C10 N14 single ZPR C10 H101 single ZPR C11 C12 single ZPR C11 H111 single ZPR C11 H112 single ZPR C12 C13 single ZPR C12 H121 single ZPR C12 H122 single ZPR C13 N14 single ZPR C13 H131 single ZPR C13 H132 single ZPR N14 C15 single ZPR C15 O16 double ZPR C15 O17 single ZPR O17 C18 single ZPR C18 C19 single ZPR C18 H181 single ZPR C18 H182 single ZPR C19 C20 double ZPR C19 C24 single ZPR C20 C21 single ZPR C20 H201 single ZPR C21 C22 double ZPR C21 H211 single ZPR C22 C23 single ZPR C22 H221 single ZPR C23 C24 double ZPR C23 H231 single ZPR C24 H241 single # data_comp_ZRA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZRA C1 C . 0.000 ZRA C2 C . 0.000 ZRA C3 C . 0.000 ZRA C4 C . 0.000 ZRA C5 C . 0.000 ZRA C6 C . 0.000 ZRA C7 C . 0.000 ZRA C8 C . 0.000 ZRA CA1 C . 0.000 ZRA CB1 C . 0.000 ZRA CG C . 0.000 ZRA CD C . 0.000 ZRA NE N . 0.000 ZRA CZ C . 0.000 ZRA NH1 N . 0.000 ZRA NH2 N . 0.000 ZRA C C . 0.000 ZRA CA2 C . 0.000 ZRA CB2 C . 0.000 ZRA CT C . 0.000 ZRA CM C . 0.000 ZRA N1 N . 0.000 ZRA N2 N . 0.000 ZRA O1 O . 0.000 ZRA O2 O . 0.000 ZRA O O . 0.000 ZRA OT O . 0.000 ZRA H21 H . 0.000 ZRA H22 H . 0.000 ZRA H4 H . 0.000 ZRA H5 H . 0.000 ZRA H6 H . 0.000 ZRA H7 H . 0.000 ZRA H8 H . 0.000 ZRA HA1 H . 0.000 ZRA HB11 H . 0.000 ZRA HB12 H . 0.000 ZRA HG1 H . 0.000 ZRA HG2 H . 0.000 ZRA HD1 H . 0.000 ZRA HD2 H . 0.000 ZRA HE H . 0.000 ZRA HZ H . 0.000 ZRA HH11 H . 0.000 ZRA HH12 H . 0.000 ZRA HH21 H . 0.000 ZRA HH22 H . 0.000 ZRA HA2 H . 0.000 ZRA HB21 H . 0.000 ZRA HB22 H . 0.000 ZRA HB23 H . 0.000 ZRA HM1 H . 0.000 ZRA HM2 H . 0.000 ZRA HM3 H . 0.000 ZRA HN1 H . 0.000 ZRA 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 ZRA C1 O1 double ZRA C1 O2 single ZRA C1 N1 single ZRA C2 C3 single ZRA C2 O2 single ZRA C2 H21 single ZRA C2 H22 single ZRA C3 C4 double ZRA C3 C8 single ZRA C4 C5 single ZRA C4 H4 single ZRA C5 C6 double ZRA C5 H5 single ZRA C6 C7 single ZRA C6 H6 single ZRA C7 C8 double ZRA C7 H7 single ZRA C8 H8 single ZRA CA1 CB1 single ZRA CA1 C single ZRA CA1 N1 single ZRA CA1 HA1 single ZRA CB1 CG single ZRA CB1 HB11 single ZRA CB1 HB12 single ZRA CG CD single ZRA CG HG1 single ZRA CG HG2 single ZRA CD NE single ZRA CD HD1 single ZRA CD HD2 single ZRA NE CZ single ZRA NE HE single ZRA CZ NH1 single ZRA CZ NH2 single ZRA CZ HZ single ZRA NH1 HH11 single ZRA NH1 HH12 single ZRA NH2 HH21 single ZRA NH2 HH22 single ZRA C N2 single ZRA C O double ZRA CA2 CB2 single ZRA CA2 CT single ZRA CA2 N2 single ZRA CA2 HA2 single ZRA CB2 HB21 single ZRA CB2 HB22 single ZRA CB2 HB23 single ZRA CT CM single ZRA CT OT double ZRA CM HM1 single ZRA CM HM2 single ZRA CM HM3 single ZRA N1 HN1 single ZRA N2 HN2 single # data_comp_ZST # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZST C1 C . 0.000 ZST O1 O . 0.000 ZST C2 C . 0.000 ZST C3 C . 0.000 ZST C4 C . 0.000 ZST C5 C . 0.000 ZST C6 C . 0.000 ZST C7 C . 0.000 ZST C8 C . 0.000 ZST N1 N . 0.000 ZST N2 N . 0.000 ZST C9 C . 0.000 ZST C10 C . 0.000 ZST C11 C . 0.000 ZST C12 C . 0.000 ZST C13 C . 0.000 ZST C14 C . 0.000 ZST C15 C . 0.000 ZST C16 C . 0.000 ZST N3 N . 0.000 ZST S1 S . 0.000 ZST C17 C . 0.000 ZST C18 C . 0.000 ZST O2 O . 0.000 ZST O3 O . 0.000 ZST C19 C . 0.000 ZST F1 F . 0.000 ZST F2 F . 0.000 ZST F3 F . 0.000 ZST H5 H . 0.000 ZST H6 H . 0.000 ZST H7 H . 0.000 ZST H8 H . 0.000 ZST H91 H . 0.000 ZST H92 H . 0.000 ZST H13 H . 0.000 ZST H14 H . 0.000 ZST H16 H . 0.000 ZST H171 H . 0.000 ZST H172 H . 0.000 ZST 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 ZST C1 N1 single ZST C1 C2 single ZST C1 O1 double ZST C2 C3 double ZST C2 C5 single ZST C3 C4 single ZST C3 C8 single ZST C4 N2 double ZST C4 C17 single ZST C5 C6 double ZST C5 H5 single ZST C6 C7 single ZST C6 H6 single ZST C7 C8 double ZST C7 H7 single ZST C8 H8 single ZST N1 N2 single ZST N1 C9 single ZST C9 C10 single ZST C9 H91 single ZST C9 H92 single ZST C10 S1 single ZST C10 N3 double ZST C11 C12 double ZST C11 C13 single ZST C11 S1 single ZST C12 C16 single ZST C12 N3 single ZST C13 C14 double ZST C13 H13 single ZST C14 C15 single ZST C14 H14 single ZST C15 C16 double ZST C15 C19 single ZST C16 H16 single ZST C17 C18 single ZST C17 H171 single ZST C17 H172 single ZST C18 O2 double ZST C18 O3 single ZST O3 HO3 single ZST C19 F1 single ZST C19 F2 single ZST C19 F3 single # data_comp_ZYA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ZYA C1 C . 0.000 ZYA C2 C . 0.000 ZYA C3 C . 0.000 ZYA C4 C . 0.000 ZYA C5 C . 0.000 ZYA C6 C . 0.000 ZYA C7 C . 0.000 ZYA C8 C . 0.000 ZYA CA1 C . 0.000 ZYA CB1 C . 0.000 ZYA CG C . 0.000 ZYA CD1 C . 0.000 ZYA CD2 C . 0.000 ZYA CE1 C . 0.000 ZYA CE2 C . 0.000 ZYA CZ C . 0.000 ZYA C C . 0.000 ZYA CA2 C . 0.000 ZYA CB2 C . 0.000 ZYA CT C . 0.000 ZYA CM C . 0.000 ZYA N1 N . 0.000 ZYA N2 N . 0.000 ZYA O1 O . 0.000 ZYA O2 O . 0.000 ZYA OH O . 0.000 ZYA O O . 0.000 ZYA OT O . 0.000 ZYA H21 H . 0.000 ZYA H22 H . 0.000 ZYA H4 H . 0.000 ZYA H5 H . 0.000 ZYA H6 H . 0.000 ZYA H7 H . 0.000 ZYA H8 H . 0.000 ZYA HA1 H . 0.000 ZYA HB11 H . 0.000 ZYA HB12 H . 0.000 ZYA HD1 H . 0.000 ZYA HD2 H . 0.000 ZYA HE1 H . 0.000 ZYA HE2 H . 0.000 ZYA HA2 H . 0.000 ZYA HB21 H . 0.000 ZYA HB22 H . 0.000 ZYA HB23 H . 0.000 ZYA HM1 H . 0.000 ZYA HM2 H . 0.000 ZYA HM3 H . 0.000 ZYA HN1 H . 0.000 ZYA HN2 H . 0.000 ZYA 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 ZYA C1 O1 double ZYA C1 O2 single ZYA C1 N1 single ZYA C2 C3 single ZYA C2 O2 single ZYA C2 H21 single ZYA C2 H22 single ZYA C3 C4 double ZYA C3 C8 single ZYA C4 C5 single ZYA C4 H4 single ZYA C5 C6 double ZYA C5 H5 single ZYA C6 C7 single ZYA C6 H6 single ZYA C7 C8 double ZYA C7 H7 single ZYA C8 H8 single ZYA CA1 CB1 single ZYA CA1 C single ZYA CA1 N1 single ZYA CA1 HA1 single ZYA CB1 CG single ZYA CB1 HB11 single ZYA CB1 HB12 single ZYA CG CD1 double ZYA CG CD2 single ZYA CD1 CE1 single ZYA CD1 HD1 single ZYA CD2 CE2 double ZYA CD2 HD2 single ZYA CE1 CZ double ZYA CE1 HE1 single ZYA CE2 CZ single ZYA CE2 HE2 single ZYA CZ OH single ZYA C N2 single ZYA C O double ZYA CA2 CB2 single ZYA CA2 CT single ZYA CA2 N2 single ZYA CA2 HA2 single ZYA CB2 HB21 single ZYA CB2 HB22 single ZYA CB2 HB23 single ZYA CT CM single ZYA CT OT double ZYA CM HM1 single ZYA CM HM2 single ZYA CM HM3 single ZYA N1 HN1 single ZYA N2 HN2 single ZYA OH HO single # 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