# ------------------------------------------------ # # --- 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 GDP . 'GUANOSINE-5*-DIPHOSPHATE ' non-polymer 43 28 . GTP . 'GUANOSINE-5*-TRIPHOSPHATE ' non-polymer 48 32 . HT . 'HOECHST 33258 ' non-polymer 58 32 . ICT . 'ISOCITRIC ACID ' non-polymer 21 13 . IMD . 'IMIDAZOLE ' non-polymer 10 5 . IMP . 'INOSINE-5*-MONOPHOSPHATE ' non-polymer 36 23 . IPA . 'ISOPROPYL ALCOHOL ' non-polymer 12 4 . LDA . 'LAURYL DIMETHYLAMINE-OXIDE ' non-polymer 48 16 . MES . 'N-(EHTYLSULFITE)MORPHOLINE ' non-polymer 26 12 . MPD . '2-METHYL-2,4-PENTANEDIOL ' non-polymer 22 8 . MYR . 'MYRISTIC ACID ' non-polymer 44 16 . NAD . 'NICOTINAMIDE-ADENINE-DINUCLEOTIDE ' non-polymer 71 44 . NAP . 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE ' non-polymer 76 48 . NDP . 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUC ' non-polymer 78 48 . NT . 'NETROPSIN ' non-polymer 57 31 . OAA . 'OXALOACETATE ION ' non-polymer 12 9 . OXM . 'OXAMIC ACID ' non-polymer 9 6 . PGA . '2-PHOSPHOGLYCOLIC ACID ' non-polymer 14 9 . PGH . 'PHOSPHOGLYCOLOHYDROXAMIC ACID ' non-polymer 16 10 . PLP . 'PYRIDOXAL-5*-PHOSPHATE ' non-polymer 26 16 . PMP . '4*-DEOXY-4*-AMINOPYRIDOXAL-5*-PHOSPHATE ' non-polymer 29 16 . PYR . 'PYRUVIC ACID ' non-polymer 10 6 . RET . 'RETINAL ' non-polymer 49 21 . SOR . 'D-SORBITOL ' non-polymer 26 12 . SPH . 'SPHINGOSINE ' non-polymer 58 21 . SPM . 'SPERMINE ' non-polymer 40 14 . THP . 'THYMIDINE-3*,5*-DIPHOSPHATE ' non-polymer 41 25 . TRS . 'TROMETHAMINE ' non-polymer 19 8 . UFP . '5-FLUORO-2*-DEOXYURIDINE-5*-MONOPHOSPHAT ' non-polymer 33 21 . UMP . '2*-DEOXYURIDINE 5*-MONOPHOSPHATE ' non-polymer 33 20 . BCT . 'BICARBONATE ION ' non-polymer 5 4 . ACT . 'ACETATE ION ' non-polymer 7 4 . PXZ . '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-D ' non-polymer 34 22 . AHG . '2,5-ANHYDROGLUCITOL-1,6-DIPHOSPHATE ' non-polymer 31 19 . GOL . 'GLYCEROL ' non-polymer 14 6 . # ------------------------------------------------------ # data_comp_GDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GDP O6 O O 0.000 GDP C6 C CR6 0.000 GDP C5 C CR56 0.000 GDP C4 C CR56 0.000 GDP N3 N NR16 0.000 GDP C2 C CR6 0.000 GDP N2 N NH2 0.000 GDP HN22 H HNH2 0.000 GDP HN21 H HNH2 0.000 GDP N1 N NR16 0.000 GDP HN1 H HNR6 0.000 GDP N7 N NR15 0.000 GDP C8 C CR15 0.000 GDP H8 H HCR5 0.000 GDP N9 N NR5 0.000 GDP C1* C CH1 0.000 GDP H1* H HCH1 0.000 GDP C2* C CH1 0.000 GDP H2* H HCH1 0.000 GDP O2* O OH1 0.000 GDP HO2* H HOH1 0.000 GDP C3* C CH1 0.000 GDP H3* H HCH1 0.000 GDP O3* O OH1 0.000 GDP HO3* H HOH1 0.000 GDP O4* O O2 0.000 GDP C4* C CH1 0.000 GDP H4* H HCH1 0.000 GDP C5* C CH2 0.000 GDP H5*1 H HCH2 0.000 GDP H5*2 H HCH2 0.000 GDP O5* O O2 0.000 GDP PA P P 0.000 GDP O1A O OP 0.000 GDP O2A O OH1 0.000 GDP HOA2 H HOH1 0.000 GDP O3A O O2 0.000 GDP PB P P 0.000 GDP O1B O OP 0.000 GDP O3B O OH1 0.000 GDP HOB3 H HOH1 0.000 GDP O2B O OH1 0.000 GDP HOB2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GDP O6 n/a C6 START GDP C6 O6 C5 . GDP C5 C6 N7 . GDP C4 C5 N3 . GDP N3 C4 C2 . GDP C2 N3 N1 . GDP N2 C2 HN21 . GDP HN22 N2 . . GDP HN21 N2 . . GDP N1 C2 HN1 . GDP HN1 N1 . . GDP N7 C5 C8 . GDP C8 N7 N9 . GDP H8 C8 . . GDP N9 C8 C1* . GDP C1* N9 O4* . GDP H1* C1* . . GDP C2* C1* C3* . GDP H2* C2* . . GDP O2* C2* HO2* . GDP HO2* O2* . . GDP C3* C2* O3* . GDP H3* C3* . . GDP O3* C3* HO3* . GDP HO3* O3* . . GDP O4* C1* C4* . GDP C4* O4* C5* . GDP H4* C4* . . GDP C5* C4* O5* . GDP H5*1 C5* . . GDP H5*2 C5* . . GDP O5* C5* PA . GDP PA O5* O3A . GDP O1A PA . . GDP O2A PA HOA2 . GDP HOA2 O2A . . GDP O3A PA PB . GDP PB O3A O2B . GDP O1B PB . . GDP O3B PB HOB3 . GDP HOB3 O3B . . GDP O2B PB HOB2 . GDP HOB2 O2B . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd GDP C6 O6 coval 1.230 0.020 GDP C6 N1 coval 1.380 0.020 GDP C5 C6 coval 1.390 0.020 GDP C4 C5 coval 1.390 0.020 GDP N3 C4 coval 1.355 0.020 GDP C2 N3 coval 1.380 0.020 GDP N2 C2 coval 1.330 0.020 GDP HN22 N2 coval 1.015 0.020 GDP HN21 N2 coval 1.015 0.020 GDP N1 C2 coval 1.380 0.020 GDP HN1 N1 coval 1.040 0.020 GDP N7 C5 coval 1.350 0.020 GDP C8 N7 coval 1.350 0.020 GDP H8 C8 coval 1.090 0.020 GDP N9 C8 coval 1.370 0.020 GDP N9 C4 coval 1.375 0.020 GDP C1* N9 coval 1.475 0.020 GDP H1* C1* coval 1.090 0.020 GDP C2* C1* coval 1.524 0.020 GDP H2* C2* coval 1.090 0.020 GDP O2* C2* coval 1.410 0.020 GDP HO2* O2* coval 0.980 0.020 GDP C3* C2* coval 1.524 0.020 GDP H3* C3* coval 1.090 0.020 GDP O3* C3* coval 1.410 0.020 GDP HO3* O3* coval 0.980 0.020 GDP O4* C1* coval 1.410 0.020 GDP C4* O4* coval 1.410 0.020 GDP C4* C3* coval 1.524 0.020 GDP H4* C4* coval 1.090 0.020 GDP C5* C4* coval 1.524 0.020 GDP H5*1 C5* coval 1.090 0.020 GDP H5*2 C5* coval 1.090 0.020 GDP O5* C5* coval 1.410 0.020 GDP PA O5* coval 1.610 0.020 GDP O1A PA coval 1.480 0.020 GDP O2A PA coval 1.540 0.020 GDP HOA2 O2A coval 0.980 0.020 GDP O3A PA coval 1.610 0.020 GDP PB O3A coval 1.610 0.020 GDP O1B PB coval 1.480 0.020 GDP O3B PB coval 1.540 0.020 GDP HOB3 O3B coval 0.980 0.020 GDP O2B PB coval 1.540 0.020 GDP HOB2 O2B coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GDP O6 C6 C5 120.000 3.000 GDP O6 C6 N1 120.000 3.000 GDP C5 C6 N1 120.000 3.000 GDP C6 C5 C4 120.000 3.000 GDP C6 C5 N7 132.000 3.000 GDP C4 C5 N7 108.000 3.000 GDP C5 C4 N3 120.000 3.000 GDP C5 C4 N9 108.000 3.000 GDP N3 C4 N9 132.000 3.000 GDP C4 N3 C2 120.000 3.000 GDP N3 C2 N2 120.000 3.000 GDP N3 C2 N1 120.000 3.000 GDP N2 C2 N1 120.000 3.000 GDP C2 N2 HN22 120.000 3.000 GDP C2 N2 HN21 120.000 3.000 GDP HN22 N2 HN21 120.000 3.000 GDP C2 N1 HN1 120.000 3.000 GDP C2 N1 C6 120.000 3.000 GDP HN1 N1 C6 120.000 3.000 GDP C5 N7 C8 108.000 3.000 GDP N7 C8 H8 126.000 3.000 GDP N7 C8 N9 108.000 3.000 GDP H8 C8 N9 126.000 3.000 GDP C8 N9 C1* 126.000 3.000 GDP C8 N9 C4 108.000 3.000 GDP C1* N9 C4 126.000 3.000 GDP N9 C1* H1* 109.470 3.000 GDP N9 C1* C2* 109.470 3.000 GDP N9 C1* O4* 109.470 3.000 GDP H1* C1* C2* 108.340 3.000 GDP H1* C1* O4* 109.470 3.000 GDP C2* C1* O4* 109.470 3.000 GDP C1* C2* H2* 108.340 3.000 GDP C1* C2* O2* 109.470 3.000 GDP C1* C2* C3* 111.000 3.000 GDP H2* C2* O2* 109.470 3.000 GDP H2* C2* C3* 108.340 3.000 GDP O2* C2* C3* 109.470 3.000 GDP C2* O2* HO2* 109.470 3.000 GDP C2* C3* H3* 108.340 3.000 GDP C2* C3* O3* 109.470 3.000 GDP C2* C3* C4* 111.000 3.000 GDP H3* C3* O3* 109.470 3.000 GDP H3* C3* C4* 108.340 3.000 GDP O3* C3* C4* 109.470 3.000 GDP C3* O3* HO3* 109.470 3.000 GDP C1* O4* C4* 111.800 3.000 GDP O4* C4* H4* 109.470 3.000 GDP O4* C4* C5* 109.470 3.000 GDP O4* C4* C3* 109.470 3.000 GDP H4* C4* C5* 108.340 3.000 GDP H4* C4* C3* 108.340 3.000 GDP C5* C4* C3* 111.000 3.000 GDP C4* C5* H5*1 109.470 3.000 GDP C4* C5* H5*2 109.470 3.000 GDP C4* C5* O5* 109.470 3.000 GDP H5*1 C5* H5*2 107.900 3.000 GDP H5*1 C5* O5* 109.470 3.000 GDP H5*2 C5* O5* 109.470 3.000 GDP C5* O5* PA 120.500 3.000 GDP O5* PA O1A 108.200 3.000 GDP O5* PA O2A 109.500 3.000 GDP O5* PA O3A 102.600 3.000 GDP O1A PA O2A 109.500 3.000 GDP O1A PA O3A 108.200 3.000 GDP O2A PA O3A 109.500 3.000 GDP PA O2A HOA2 120.000 3.000 GDP PA O3A PB 120.500 3.000 GDP O3A PB O1B 108.200 3.000 GDP O3A PB O3B 109.500 3.000 GDP O3A PB O2B 109.500 3.000 GDP O1B PB O3B 109.500 3.000 GDP O1B PB O2B 109.500 3.000 GDP O3B PB O2B 109.500 3.000 GDP PB O3B HOB3 120.000 3.000 GDP PB O2B HOB2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period GDP CONST_1 O6 C6 C5 N7 0.000 0.000 0 GDP CONST_2 C6 C5 C4 N3 0.000 0.000 0 GDP CONST_3 C6 C5 C4 N9 180.000 0.000 0 GDP CONST_4 C5 C4 N3 C2 0.000 0.000 0 GDP CONST_5 C4 N3 C2 N1 0.000 0.000 0 GDP var_1 N3 C2 N2 HN21 0.000 20.000 1 GDP CONST_6 N3 C2 N1 C6 0.000 0.000 0 GDP CONST_7 C6 C5 N7 C8 180.000 0.000 0 GDP CONST_8 C5 N7 C8 N9 0.000 0.000 0 GDP CONST_9 N7 C8 N9 C1* 180.000 0.000 0 GDP CONST_10 N7 C8 N9 C4 0.000 0.000 0 GDP var_2 C8 N9 C1* O4* 158.488 20.000 1 GDP var_3 N9 C1* C2* C3* 114.113 20.000 3 GDP var_4 C1* C2* O2* HO2* 0.000 20.000 1 GDP var_5 C1* C2* C3* O3* 130.185 20.000 3 GDP var_6 C1* C2* C3* C4* 12.678 20.000 3 GDP var_7 C2* C3* O3* HO3* 0.000 20.000 1 GDP var_8 N9 C1* O4* C4* -127.269 20.000 1 GDP var_9 C1* O4* C4* C5* 135.677 20.000 1 GDP var_10 C1* O4* C4* C3* 13.122 20.000 1 GDP var_11 O4* C4* C5* O5* 101.901 20.000 3 GDP var_12 C4* C5* O5* PA -95.510 20.000 1 GDP var_13 C5* O5* PA O3A -70.210 20.000 1 GDP var_14 O5* PA O2A HOA2 0.000 20.000 1 GDP var_15 O5* PA O3A PB -171.479 20.000 1 GDP var_16 PA O3A PB O2B -6.529 20.000 1 GDP var_17 O3A PB O3B HOB3 0.000 20.000 1 GDP var_18 O3A PB O2B HOB2 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign GDP chir_01 C4* C5* O4* C3* negativ GDP chir_02 C3* C4* O3* C2* negativ GDP chir_03 C2* C3* O2* C1* negativ GDP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd GDP plan-1 N9 0.020 GDP plan-1 C1* 0.020 GDP plan-1 C8 0.020 GDP plan-1 C4 0.020 GDP plan-1 N7 0.020 GDP plan-1 C5 0.020 GDP plan-1 C6 0.020 GDP plan-1 N1 0.020 GDP plan-1 C2 0.020 GDP plan-1 N3 0.020 # data_comp_GTP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GTP O6 O O 0.000 GTP C6 C CR6 0.000 GTP C5 C CR56 0.000 GTP C4 C CR56 0.000 GTP N3 N NR16 0.000 GTP C2 C CR6 0.000 GTP N2 N NH2 0.000 GTP HN22 H HNH2 0.000 GTP HN21 H HNH2 0.000 GTP N1 N NR16 0.000 GTP HN1 H HNR6 0.000 GTP N7 N NR15 0.000 GTP C8 C CR15 0.000 GTP H8 H HCR5 0.000 GTP N9 N NR5 0.000 GTP C1* C CH1 0.000 GTP H1* H HCH1 0.000 GTP C2* C CH1 0.000 GTP H2* H HCH1 0.000 GTP O2* O OH1 0.000 GTP HO2* H HOH1 0.000 GTP C3* C CH1 0.000 GTP H3* H HCH1 0.000 GTP O3* O OH1 0.000 GTP HO3* H HOH1 0.000 GTP O4* O O2 0.000 GTP C4* C CH1 0.000 GTP H4* H HCH1 0.000 GTP C5* C CH2 0.000 GTP H5*1 H HCH2 0.000 GTP H5*2 H HCH2 0.000 GTP O5* O O2 0.000 GTP PA P P 0.000 GTP O1A O OP 0.000 GTP O2A O OH1 0.000 GTP HOA2 H HOH1 0.000 GTP O3A O O2 0.000 GTP PB P P 0.000 GTP O1B O OP 0.000 GTP O2B O OH1 0.000 GTP HOB2 H HOH1 0.000 GTP O3B O O2 0.000 GTP PG P P 0.000 GTP O1G O OP 0.000 GTP O3G O OH1 0.000 GTP HOG3 H HOH1 0.000 GTP O2G O OH1 0.000 GTP HOG2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GTP O6 n/a C6 START GTP C6 O6 C5 . GTP C5 C6 N7 . GTP C4 C5 N3 . GTP N3 C4 C2 . GTP C2 N3 N1 . GTP N2 C2 HN21 . GTP HN22 N2 . . GTP HN21 N2 . . GTP N1 C2 HN1 . GTP HN1 N1 . . GTP N7 C5 C8 . GTP C8 N7 N9 . GTP H8 C8 . . GTP N9 C8 C1* . GTP C1* N9 O4* . GTP H1* C1* . . GTP C2* C1* C3* . GTP H2* C2* . . GTP O2* C2* HO2* . GTP HO2* O2* . . GTP C3* C2* O3* . GTP H3* C3* . . GTP O3* C3* HO3* . GTP HO3* O3* . . GTP O4* C1* C4* . GTP C4* O4* C5* . GTP H4* C4* . . GTP C5* C4* O5* . GTP H5*1 C5* . . GTP H5*2 C5* . . GTP O5* C5* PA . GTP PA O5* O3A . GTP O1A PA . . GTP O2A PA HOA2 . GTP HOA2 O2A . . GTP O3A PA PB . GTP PB O3A O3B . GTP O1B PB . . GTP O2B PB HOB2 . GTP HOB2 O2B . . GTP O3B PB PG . GTP PG O3B O2G . GTP O1G PG . . GTP O3G PG HOG3 . GTP HOG3 O3G . . GTP O2G PG HOG2 . GTP HOG2 O2G . END GTP C4* C3* . ADD GTP N9 C4 . ADD GTP C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd GTP C6 O6 coval 1.230 0.020 GTP C6 N1 coval 1.380 0.020 GTP C5 C6 coval 1.390 0.020 GTP C4 C5 coval 1.390 0.020 GTP N3 C4 coval 1.355 0.020 GTP C2 N3 coval 1.380 0.020 GTP N2 C2 coval 1.330 0.020 GTP HN22 N2 coval 1.015 0.020 GTP HN21 N2 coval 1.015 0.020 GTP N1 C2 coval 1.380 0.020 GTP HN1 N1 coval 1.040 0.020 GTP N7 C5 coval 1.350 0.020 GTP C8 N7 coval 1.350 0.020 GTP H8 C8 coval 1.090 0.020 GTP N9 C8 coval 1.370 0.020 GTP N9 C4 coval 1.375 0.020 GTP C1* N9 coval 1.475 0.020 GTP H1* C1* coval 1.090 0.020 GTP C2* C1* coval 1.524 0.020 GTP H2* C2* coval 1.090 0.020 GTP O2* C2* coval 1.410 0.020 GTP HO2* O2* coval 0.980 0.020 GTP C3* C2* coval 1.524 0.020 GTP H3* C3* coval 1.090 0.020 GTP O3* C3* coval 1.410 0.020 GTP HO3* O3* coval 0.980 0.020 GTP O4* C1* coval 1.410 0.020 GTP C4* O4* coval 1.410 0.020 GTP C4* C3* coval 1.524 0.020 GTP H4* C4* coval 1.090 0.020 GTP C5* C4* coval 1.524 0.020 GTP H5*1 C5* coval 1.090 0.020 GTP H5*2 C5* coval 1.090 0.020 GTP O5* C5* coval 1.410 0.020 GTP PA O5* coval 1.610 0.020 GTP O1A PA coval 1.480 0.020 GTP O2A PA coval 1.540 0.020 GTP HOA2 O2A coval 0.980 0.020 GTP O3A PA coval 1.610 0.020 GTP PB O3A coval 1.610 0.020 GTP O1B PB coval 1.480 0.020 GTP O2B PB coval 1.540 0.020 GTP HOB2 O2B coval 0.980 0.020 GTP O3B PB coval 1.610 0.020 GTP PG O3B coval 1.610 0.020 GTP O1G PG coval 1.480 0.020 GTP O3G PG coval 1.540 0.020 GTP HOG3 O3G coval 0.980 0.020 GTP O2G PG coval 1.540 0.020 GTP HOG2 O2G coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GTP O6 C6 C5 120.000 3.000 GTP O6 C6 N1 120.000 3.000 GTP C5 C6 N1 120.000 3.000 GTP C6 C5 C4 120.000 3.000 GTP C6 C5 N7 132.000 3.000 GTP C4 C5 N7 108.000 3.000 GTP C5 C4 N3 120.000 3.000 GTP C5 C4 N9 108.000 3.000 GTP N3 C4 N9 132.000 3.000 GTP C4 N3 C2 120.000 3.000 GTP N3 C2 N2 120.000 3.000 GTP N3 C2 N1 120.000 3.000 GTP N2 C2 N1 120.000 3.000 GTP C2 N2 HN22 120.000 3.000 GTP C2 N2 HN21 120.000 3.000 GTP HN22 N2 HN21 120.000 3.000 GTP C2 N1 HN1 120.000 3.000 GTP C2 N1 C6 120.000 3.000 GTP HN1 N1 C6 120.000 3.000 GTP C5 N7 C8 108.000 3.000 GTP N7 C8 H8 126.000 3.000 GTP N7 C8 N9 108.000 3.000 GTP H8 C8 N9 126.000 3.000 GTP C8 N9 C1* 126.000 3.000 GTP C8 N9 C4 108.000 3.000 GTP C1* N9 C4 126.000 3.000 GTP N9 C1* H1* 109.470 3.000 GTP N9 C1* C2* 109.470 3.000 GTP N9 C1* O4* 109.470 3.000 GTP H1* C1* C2* 108.340 3.000 GTP H1* C1* O4* 109.470 3.000 GTP C2* C1* O4* 109.470 3.000 GTP C1* C2* H2* 108.340 3.000 GTP C1* C2* O2* 109.470 3.000 GTP C1* C2* C3* 111.000 3.000 GTP H2* C2* O2* 109.470 3.000 GTP H2* C2* C3* 108.340 3.000 GTP O2* C2* C3* 109.470 3.000 GTP C2* O2* HO2* 109.470 3.000 GTP C2* C3* H3* 108.340 3.000 GTP C2* C3* O3* 109.470 3.000 GTP C2* C3* C4* 111.000 3.000 GTP H3* C3* O3* 109.470 3.000 GTP H3* C3* C4* 108.340 3.000 GTP O3* C3* C4* 109.470 3.000 GTP C3* O3* HO3* 109.470 3.000 GTP C1* O4* C4* 111.800 3.000 GTP O4* C4* H4* 109.470 3.000 GTP O4* C4* C5* 109.470 3.000 GTP O4* C4* C3* 109.470 3.000 GTP H4* C4* C5* 108.340 3.000 GTP H4* C4* C3* 108.340 3.000 GTP C5* C4* C3* 111.000 3.000 GTP C4* C5* H5*1 109.470 3.000 GTP C4* C5* H5*2 109.470 3.000 GTP C4* C5* O5* 109.470 3.000 GTP H5*1 C5* H5*2 107.900 3.000 GTP H5*1 C5* O5* 109.470 3.000 GTP H5*2 C5* O5* 109.470 3.000 GTP C5* O5* PA 120.500 3.000 GTP O5* PA O1A 108.200 3.000 GTP O5* PA O2A 109.500 3.000 GTP O5* PA O3A 102.600 3.000 GTP O1A PA O2A 109.500 3.000 GTP O1A PA O3A 108.200 3.000 GTP O2A PA O3A 109.500 3.000 GTP PA O2A HOA2 120.000 3.000 GTP PA O3A PB 120.500 3.000 GTP O3A PB O1B 108.200 3.000 GTP O3A PB O2B 109.500 3.000 GTP O3A PB O3B 102.600 3.000 GTP O1B PB O2B 109.500 3.000 GTP O1B PB O3B 108.200 3.000 GTP O2B PB O3B 109.500 3.000 GTP PB O2B HOB2 120.000 3.000 GTP PB O3B PG 120.500 3.000 GTP O3B PG O1G 108.200 3.000 GTP O3B PG O3G 109.500 3.000 GTP O3B PG O2G 109.500 3.000 GTP O1G PG O3G 109.500 3.000 GTP O1G PG O2G 109.500 3.000 GTP O3G PG O2G 109.500 3.000 GTP PG O3G HOG3 120.000 3.000 GTP PG O2G HOG2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period GTP CONST_1 O6 C6 C5 N7 0.000 0.000 0 GTP CONST_2 C6 C5 C4 N3 0.000 0.000 0 GTP CONST_3 C6 C5 C4 N9 180.000 0.000 0 GTP CONST_4 C5 C4 N3 C2 0.000 0.000 0 GTP CONST_5 C4 N3 C2 N1 0.000 0.000 0 GTP var_1 N3 C2 N2 HN21 0.000 20.000 1 GTP CONST_6 N3 C2 N1 C6 0.000 0.000 0 GTP CONST_7 C6 C5 N7 C8 180.000 0.000 0 GTP CONST_8 C5 N7 C8 N9 0.000 0.000 0 GTP CONST_9 N7 C8 N9 C1* 180.000 0.000 0 GTP CONST_10 N7 C8 N9 C4 0.000 0.000 0 GTP var_2 C8 N9 C1* O4* -104.593 20.000 1 GTP var_3 N9 C1* C2* C3* 110.642 20.000 3 GTP var_4 C1* C2* O2* HO2* 0.000 20.000 1 GTP var_5 C1* C2* C3* O3* 150.713 20.000 3 GTP var_6 C1* C2* C3* C4* 27.815 20.000 3 GTP var_7 C2* C3* O3* HO3* 0.000 20.000 1 GTP var_8 N9 C1* O4* C4* -141.984 20.000 1 GTP var_9 C1* O4* C4* C5* 163.769 20.000 1 GTP var_10 C1* O4* C4* C3* 39.618 20.000 1 GTP var_11 O4* C4* C5* O5* 156.692 20.000 3 GTP var_12 C4* C5* O5* PA -99.128 20.000 1 GTP var_13 C5* O5* PA O3A 69.269 20.000 1 GTP var_14 O5* PA O2A HOA2 0.000 20.000 1 GTP var_15 O5* PA O3A PB 85.877 20.000 1 GTP var_16 PA O3A PB O3B 68.921 20.000 1 GTP var_17 O3A PB O2B HOB2 0.000 20.000 1 GTP var_18 O3A PB O3B PG 56.207 20.000 1 GTP var_19 PB O3B PG O2G -177.300 20.000 1 GTP var_20 O3B PG O3G HOG3 0.000 20.000 1 GTP var_21 O3B PG O2G HOG2 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign GTP chir_01 C4* C5* O4* C3* negativ GTP chir_02 C3* C4* O3* C2* negativ GTP chir_03 C2* C3* O2* C1* negativ GTP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd GTP plan-1 N9 0.020 GTP plan-1 C1* 0.020 GTP plan-1 C8 0.020 GTP plan-1 C4 0.020 GTP plan-1 N7 0.020 GTP plan-1 C5 0.020 GTP plan-1 C6 0.020 GTP plan-1 N1 0.020 GTP plan-1 C2 0.020 GTP plan-1 N3 0.020 GTP plan-1 N2 0.020 GTP plan-1 O6 0.020 # data_comp_HT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HT O1 O OH1 0.000 HT HO1 H HOH1 0.000 HT C1 C CR6 0.000 HT C2 C CR16 0.000 HT H2 H HCR6 0.000 HT C3 C CR16 0.000 HT H3 H HCR6 0.000 HT C4 C CR6 0.000 HT C5 C CR16 0.000 HT H5 H HCR6 0.000 HT C6 C CR16 0.000 HT H6 H HCR6 0.000 HT C7 C CR15 0.000 HT H7 H HCR5 0.000 HT N1 N NR15 0.000 HT HN1 H HNR5 0.000 HT C8 C CR56 0.000 HT C9 C CR56 0.000 HT C10 C CR16 0.000 HT H10 H HCR6 0.000 HT N2 N NR15 0.000 HT HN2 H HNR5 0.000 HT C13 C CR16 0.000 HT H13 H HCR6 0.000 HT C12 C CR6 0.000 HT C11 C CR16 0.000 HT H11 H HCR6 0.000 HT C14 C CR5 0.000 HT N3 N NR15 0.000 HT C15 C CR56 0.000 HT C16 C CR56 0.000 HT C17 C CR16 0.000 HT H17 H HCR6 0.000 HT N4 N NR15 0.000 HT HN4 H HNR5 0.000 HT C20 C CR16 0.000 HT H20 H HCR6 0.000 HT C19 C CR6 0.000 HT C18 C CR16 0.000 HT H18 H HCR6 0.000 HT N5 N NT 0.000 HT C21 C CH2 0.000 HT H211 H HCH2 0.000 HT H212 H HCH2 0.000 HT C22 C CH2 0.000 HT H221 H HCH2 0.000 HT H222 H HCH2 0.000 HT N6 N NT 0.000 HT C25 C CH3 0.000 HT H251 H HCH3 0.000 HT H252 H HCH3 0.000 HT H253 H HCH3 0.000 HT C23 C CH2 0.000 HT H231 H HCH2 0.000 HT H232 H HCH2 0.000 HT C24 C CH2 0.000 HT H242 H HCH2 0.000 HT H241 H HCH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HT O1 n/a C1 START HT HO1 O1 . . HT C1 O1 C2 . HT C2 C1 C3 . HT H2 C2 . . HT C3 C2 C4 . HT H3 C3 . . HT C4 C3 C7 . HT C5 C4 C6 . HT H5 C5 . . HT C6 C5 H6 . HT H6 C6 . . HT C7 C4 N1 . HT H7 C7 . . HT N1 C7 C8 . HT HN1 N1 . . HT C8 N1 C13 . HT C9 C8 N2 . HT C10 C9 H10 . HT H10 C10 . . HT N2 C9 HN2 . HT HN2 N2 . . HT C13 C8 C12 . HT H13 C13 . . HT C12 C13 C14 . HT C11 C12 H11 . HT H11 C11 . . HT C14 C12 N3 . HT N3 C14 C15 . HT C15 N3 C20 . HT C16 C15 N4 . HT C17 C16 H17 . HT H17 C17 . . HT N4 C16 HN4 . HT HN4 N4 . . HT C20 C15 C19 . HT H20 C20 . . HT C19 C20 N5 . HT C18 C19 H18 . HT H18 C18 . . HT N5 C19 C21 . HT C21 N5 C22 . HT H211 C21 . . HT H212 C21 . . HT C22 C21 N6 . HT H221 C22 . . HT H222 C22 . . HT N6 C22 C23 . HT C25 N6 H253 . HT H251 C25 . . HT H252 C25 . . HT H253 C25 . . HT C23 N6 C24 . HT H231 C23 . . HT H232 C23 . . HT C24 C23 H241 . HT H242 C24 . . HT H241 C24 . END HT C1 C6 . ADD HT C7 N2 . ADD HT C10 C11 . ADD HT C14 N4 . ADD HT C17 C18 . ADD HT N5 C24 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd HT HO1 O1 coval 0.980 0.020 HT C1 O1 coval 1.370 0.020 HT C1 C6 coval 1.390 0.020 HT C2 C1 coval 1.390 0.020 HT H2 C2 coval 1.090 0.020 HT C3 C2 coval 1.390 0.020 HT H3 C3 coval 1.090 0.020 HT C4 C3 coval 1.390 0.020 HT C5 C4 coval 1.390 0.020 HT H5 C5 coval 1.090 0.020 HT C6 C5 coval 1.390 0.020 HT H6 C6 coval 1.090 0.020 HT C7 C4 coval 1.390 0.020 HT C7 N2 coval 1.350 0.020 HT H7 C7 coval 1.090 0.020 HT N1 C7 coval 1.350 0.020 HT HN1 N1 coval 1.040 0.020 HT C8 N1 coval 1.350 0.020 HT C9 C8 coval 1.390 0.020 HT C10 C9 coval 1.390 0.020 HT C10 C11 coval 1.390 0.020 HT H10 C10 coval 1.090 0.020 HT N2 C9 coval 1.350 0.020 HT HN2 N2 coval 1.040 0.020 HT C13 C8 coval 1.390 0.020 HT H13 C13 coval 1.090 0.020 HT C12 C13 coval 1.390 0.020 HT C11 C12 coval 1.390 0.020 HT H11 C11 coval 1.090 0.020 HT C14 C12 coval 1.390 0.020 HT C14 N4 coval 1.350 0.020 HT N3 C14 coval 1.350 0.020 HT C15 N3 coval 1.350 0.020 HT C16 C15 coval 1.390 0.020 HT C17 C16 coval 1.390 0.020 HT C17 C18 coval 1.390 0.020 HT H17 C17 coval 1.090 0.020 HT N4 C16 coval 1.350 0.020 HT HN4 N4 coval 1.040 0.020 HT C20 C15 coval 1.390 0.020 HT H20 C20 coval 1.090 0.020 HT C19 C20 coval 1.390 0.020 HT C18 C19 coval 1.390 0.020 HT H18 C18 coval 1.090 0.020 HT N5 C19 coval 1.395 0.020 HT N5 C24 coval 1.470 0.020 HT C21 N5 coval 1.470 0.020 HT H211 C21 coval 1.090 0.020 HT H212 C21 coval 1.090 0.020 HT C22 C21 coval 1.524 0.020 HT H221 C22 coval 1.090 0.020 HT H222 C22 coval 1.090 0.020 HT N6 C22 coval 1.470 0.020 HT C25 N6 coval 1.470 0.020 HT H251 C25 coval 1.090 0.020 HT H252 C25 coval 1.090 0.020 HT H253 C25 coval 1.090 0.020 HT C23 N6 coval 1.470 0.020 HT H231 C23 coval 1.090 0.020 HT H232 C23 coval 1.090 0.020 HT C24 C23 coval 1.524 0.020 HT H242 C24 coval 1.090 0.020 HT H241 C24 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd HT HO1 O1 C1 109.470 3.000 HT O1 C1 C2 120.000 3.000 HT O1 C1 C6 120.000 3.000 HT C2 C1 C6 120.000 3.000 HT C1 C2 H2 120.000 3.000 HT C1 C2 C3 120.000 3.000 HT H2 C2 C3 120.000 3.000 HT C2 C3 H3 120.000 3.000 HT C2 C3 C4 120.000 3.000 HT H3 C3 C4 120.000 3.000 HT C3 C4 C5 120.000 3.000 HT C3 C4 C7 120.000 3.000 HT C5 C4 C7 120.000 3.000 HT C4 C5 H5 120.000 3.000 HT C4 C5 C6 120.000 3.000 HT H5 C5 C6 120.000 3.000 HT C5 C6 H6 120.000 3.000 HT C5 C6 C1 120.000 3.000 HT H6 C6 C1 120.000 3.000 HT C4 C7 H7 108.000 3.000 HT C4 C7 N1 108.000 3.000 HT C4 C7 N2 108.000 3.000 HT H7 C7 N1 126.000 3.000 HT H7 C7 N2 126.000 3.000 HT N1 C7 N2 108.000 3.000 HT C7 N1 HN1 126.000 3.000 HT C7 N1 C8 108.000 3.000 HT HN1 N1 C8 126.000 3.000 HT N1 C8 C9 108.000 3.000 HT N1 C8 C13 132.000 3.000 HT C9 C8 C13 120.000 3.000 HT C8 C9 C10 120.000 3.000 HT C8 C9 N2 108.000 3.000 HT C10 C9 N2 132.000 3.000 HT C9 C10 H10 120.000 3.000 HT C9 C10 C11 120.000 3.000 HT H10 C10 C11 120.000 3.000 HT C9 N2 HN2 126.000 3.000 HT C9 N2 C7 108.000 3.000 HT HN2 N2 C7 126.000 3.000 HT C8 C13 H13 120.000 3.000 HT C8 C13 C12 120.000 3.000 HT H13 C13 C12 120.000 3.000 HT C13 C12 C11 120.000 3.000 HT C13 C12 C14 120.000 3.000 HT C11 C12 C14 120.000 3.000 HT C12 C11 H11 120.000 3.000 HT C12 C11 C10 120.000 3.000 HT H11 C11 C10 120.000 3.000 HT C12 C14 N3 108.000 3.000 HT C12 C14 N4 108.000 3.000 HT N3 C14 N4 108.000 3.000 HT C14 N3 C15 108.000 3.000 HT N3 C15 C16 108.000 3.000 HT N3 C15 C20 132.000 3.000 HT C16 C15 C20 120.000 3.000 HT C15 C16 C17 120.000 3.000 HT C15 C16 N4 108.000 3.000 HT C17 C16 N4 132.000 3.000 HT C16 C17 H17 120.000 3.000 HT C16 C17 C18 120.000 3.000 HT H17 C17 C18 120.000 3.000 HT C16 N4 HN4 126.000 3.000 HT C16 N4 C14 108.000 3.000 HT HN4 N4 C14 126.000 3.000 HT C15 C20 H20 120.000 3.000 HT C15 C20 C19 120.000 3.000 HT H20 C20 C19 120.000 3.000 HT C20 C19 C18 120.000 3.000 HT C20 C19 N5 120.000 3.000 HT C18 C19 N5 120.000 3.000 HT C19 C18 H18 120.000 3.000 HT C19 C18 C17 120.000 3.000 HT H18 C18 C17 120.000 3.000 HT C19 N5 C21 109.500 3.000 HT C19 N5 C24 109.500 3.000 HT C21 N5 C24 109.470 3.000 HT N5 C21 H211 109.470 3.000 HT N5 C21 H212 109.470 3.000 HT N5 C21 C22 109.470 3.000 HT H211 C21 H212 107.900 3.000 HT H211 C21 C22 109.470 3.000 HT H212 C21 C22 109.470 3.000 HT C21 C22 H221 109.470 3.000 HT C21 C22 H222 109.470 3.000 HT C21 C22 N6 109.470 3.000 HT H221 C22 H222 107.900 3.000 HT H221 C22 N6 109.470 3.000 HT H222 C22 N6 109.470 3.000 HT C22 N6 C25 109.470 3.000 HT C22 N6 C23 109.470 3.000 HT C25 N6 C23 109.470 3.000 HT N6 C25 H251 109.470 3.000 HT N6 C25 H252 109.470 3.000 HT N6 C25 H253 109.470 3.000 HT H251 C25 H252 109.470 3.000 HT H251 C25 H253 109.470 3.000 HT H252 C25 H253 109.470 3.000 HT N6 C23 H231 109.470 3.000 HT N6 C23 H232 109.470 3.000 HT N6 C23 C24 109.470 3.000 HT H231 C23 H232 107.900 3.000 HT H231 C23 C24 109.470 3.000 HT H232 C23 C24 109.470 3.000 HT C23 C24 H242 109.470 3.000 HT C23 C24 H241 109.470 3.000 HT C23 C24 N5 109.470 3.000 HT H242 C24 H241 107.900 3.000 HT H242 C24 N5 109.470 3.000 HT H241 C24 N5 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period HT CONST_1 O1 C1 C2 C3 180.000 0.000 0 HT CONST_2 C1 C2 C3 C4 0.000 0.000 0 HT CONST_3 C2 C3 C4 C7 180.000 0.000 0 HT CONST_4 C3 C4 C5 C6 0.000 0.000 0 HT CONST_5 C4 C5 C6 C1 0.000 0.000 0 HT var_1 C3 C4 C7 N1 178.800 20.000 1 HT var_2 C3 C4 C7 N2 7.456 20.000 1 HT CONST_6 C4 C7 N1 C8 180.000 0.000 0 HT CONST_7 C7 N1 C8 C13 180.000 0.000 0 HT CONST_8 N1 C8 C9 N2 0.000 0.000 0 HT CONST_9 C8 C9 C10 C11 0.000 0.000 0 HT CONST_10 C8 C9 N2 C7 0.000 0.000 0 HT CONST_11 N1 C8 C13 C12 180.000 0.000 0 HT CONST_12 C8 C13 C12 C14 180.000 0.000 0 HT CONST_13 C13 C12 C11 C10 0.000 0.000 0 HT var_3 C13 C12 C14 N3 24.109 20.000 1 HT var_4 C13 C12 C14 N4 -151.899 20.000 1 HT CONST_14 C12 C14 N3 C15 180.000 0.000 0 HT CONST_15 C14 N3 C15 C20 180.000 0.000 0 HT CONST_16 N3 C15 C16 N4 0.000 0.000 0 HT CONST_17 C15 C16 C17 C18 0.000 0.000 0 HT CONST_18 C15 C16 N4 C14 0.000 0.000 0 HT CONST_19 N3 C15 C20 C19 180.000 0.000 0 HT CONST_20 C15 C20 C19 N5 180.000 0.000 0 HT CONST_21 C20 C19 C18 C17 0.000 0.000 0 HT var_5 C20 C19 N5 C21 164.180 20.000 1 HT var_6 C20 C19 N5 C24 32.670 20.000 1 HT var_7 C19 N5 C21 C22 162.418 20.000 1 HT var_8 N5 C21 C22 N6 62.373 20.000 3 HT var_9 C21 C22 N6 C23 -34.925 20.000 1 HT var_10 C22 N6 C25 H253 0.000 20.000 1 HT var_11 C22 N6 C23 C24 6.656 20.000 1 HT var_12 N6 C23 C24 N5 -6.739 20.000 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd HT plan-1 C1 0.020 HT plan-1 O1 0.020 HT plan-1 C2 0.020 HT plan-1 C6 0.020 HT plan-1 C3 0.020 HT plan-1 C4 0.020 HT plan-1 C5 0.020 HT plan-2 C7 0.020 HT plan-2 C4 0.020 HT plan-2 N1 0.020 HT plan-2 N2 0.020 HT plan-2 C8 0.020 HT plan-2 C9 0.020 HT plan-2 C10 0.020 HT plan-2 C11 0.020 HT plan-2 C12 0.020 HT plan-2 C13 0.020 HT plan-3 C14 0.020 HT plan-3 C12 0.020 HT plan-3 N3 0.020 HT plan-3 N4 0.020 HT plan-3 C15 0.020 HT plan-3 C16 0.020 HT plan-3 C17 0.020 HT plan-3 C18 0.020 HT plan-3 C19 0.020 HT plan-3 C20 0.020 # data_comp_ICT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ICT O5 O O 0.000 ICT C6 C C 0.000 ICT O6 O OH1 0.000 ICT HO6 H HOH1 0.000 ICT C3 C CH1 0.000 ICT H3 H HCH1 0.000 ICT C4 C CH2 0.000 ICT H41 H HCH2 0.000 ICT H42 H HCH2 0.000 ICT C5 C C 0.000 ICT O4 O OH1 0.000 ICT HO4 H HOH1 0.000 ICT O3 O O 0.000 ICT C2 C CH1 0.000 ICT H2 H HCH1 0.000 ICT O7 O OH1 0.000 ICT HO7 H HOH1 0.000 ICT C1 C C 0.000 ICT O1 O O 0.000 ICT O2 O OH1 0.000 ICT HO2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ICT O5 n/a C6 START ICT C6 O5 C3 . ICT O6 C6 HO6 . ICT HO6 O6 . . ICT C3 C6 C2 . ICT H3 C3 . . ICT C4 C3 C5 . ICT H41 C4 . . ICT H42 C4 . . ICT C5 C4 O3 . ICT O4 C5 HO4 . ICT HO4 O4 . . ICT O3 C5 . . ICT C2 C3 C1 . ICT H2 C2 . . ICT O7 C2 HO7 . ICT HO7 O7 . . ICT C1 C2 O2 . ICT O1 C1 . . ICT O2 C1 HO2 . ICT HO2 O2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ICT C6 O5 coval 1.310 0.020 ICT O6 C6 coval 1.310 0.020 ICT HO6 O6 coval 0.980 0.020 ICT C3 C6 coval 1.500 0.020 ICT H3 C3 coval 1.090 0.020 ICT C4 C3 coval 1.524 0.020 ICT H41 C4 coval 1.090 0.020 ICT H42 C4 coval 1.090 0.020 ICT C5 C4 coval 1.510 0.020 ICT O4 C5 coval 1.310 0.020 ICT HO4 O4 coval 0.980 0.020 ICT O3 C5 coval 1.410 0.020 ICT C2 C3 coval 1.524 0.020 ICT H2 C2 coval 1.090 0.020 ICT O7 C2 coval 1.410 0.020 ICT HO7 O7 coval 0.980 0.020 ICT C1 C2 coval 1.500 0.020 ICT O1 C1 coval 1.410 0.020 ICT O2 C1 coval 1.310 0.020 ICT HO2 O2 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ICT O5 C6 O6 119.000 3.000 ICT O5 C6 C3 120.500 3.000 ICT O6 C6 C3 120.000 3.000 ICT C6 O6 HO6 109.470 3.000 ICT C6 C3 H3 108.810 3.000 ICT C6 C3 C4 109.470 3.000 ICT C6 C3 C2 109.470 3.000 ICT H3 C3 C4 108.340 3.000 ICT H3 C3 C2 108.340 3.000 ICT C4 C3 C2 111.000 3.000 ICT C3 C4 H41 109.470 3.000 ICT C3 C4 H42 109.470 3.000 ICT C3 C4 C5 109.470 3.000 ICT H41 C4 H42 107.900 3.000 ICT H41 C4 C5 109.470 3.000 ICT H42 C4 C5 109.470 3.000 ICT C4 C5 O4 120.500 3.000 ICT C4 C5 O3 120.500 3.000 ICT O4 C5 O3 119.000 3.000 ICT C5 O4 HO4 109.470 3.000 ICT C3 C2 H2 108.340 3.000 ICT C3 C2 O7 109.470 3.000 ICT C3 C2 C1 109.470 3.000 ICT H2 C2 O7 109.470 3.000 ICT H2 C2 C1 108.810 3.000 ICT O7 C2 C1 109.470 3.000 ICT C2 O7 HO7 109.470 3.000 ICT C2 C1 O1 120.500 3.000 ICT C2 C1 O2 120.000 3.000 ICT O1 C1 O2 119.000 3.000 ICT C1 O2 HO2 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ICT var_1 O5 C6 O6 HO6 0.000 20.000 1 ICT var_2 O5 C6 C3 C2 -91.622 20.000 3 ICT var_3 C6 C3 C4 C5 -163.602 20.000 3 ICT var_4 C3 C4 C5 O3 -142.061 20.000 3 ICT var_5 C4 C5 O4 HO4 0.000 20.000 1 ICT var_6 C6 C3 C2 C1 60.567 20.000 3 ICT var_7 C3 C2 O7 HO7 0.000 20.000 1 ICT var_8 C3 C2 C1 O2 -104.483 20.000 3 ICT var_9 C2 C1 O2 HO2 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ICT plan-1 C1 0.020 ICT plan-1 O1 0.020 ICT plan-1 O2 0.020 ICT plan-1 C2 0.020 ICT plan-2 C5 0.020 ICT plan-2 C4 0.020 ICT plan-2 O3 0.020 ICT plan-2 O4 0.020 ICT plan-3 C6 0.020 ICT plan-3 C3 0.020 ICT plan-3 O5 0.020 ICT plan-3 O6 0.020 # data_comp_IMD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMD N3 N NR15 0.000 IMD C4 C CR15 0.000 IMD H4 H HCR5 0.000 IMD C5 C CR15 0.000 IMD H5 H HCR5 0.000 IMD C2 C CR15 0.000 IMD H2 H HCR5 0.000 IMD N1 N NR15 0.000 IMD HN1 H HNR5 0.000 IMD HN3 H HNR5 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type IMD C2 n/a N3 START IMD H2 C2 . . IMD N3 C2 C4 . IMD HN3 N3 . . IMD C4 N3 C5 . IMD H4 C4 . . IMD C5 C4 N1 . IMD H5 C5 . . IMD N1 C5 HN1 . IMD HN1 N1 . END IMD N1 C2 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd IMD C4 N3 coval 1.350 0.020 IMD H4 C4 coval 0.980 0.020 IMD C5 C4 coval 1.390 0.020 IMD H5 C5 coval 0.980 0.020 IMD C2 N3 coval 1.350 0.020 IMD H2 C2 coval 0.980 0.020 IMD N1 C2 coval 1.350 0.020 IMD N1 C5 coval 1.350 0.020 IMD HN1 N1 coval 0.980 0.020 IMD HN3 N3 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd IMD C4 N3 C2 108.000 3.000 IMD N3 C4 H4 126.000 3.000 IMD N3 C4 C5 108.000 3.000 IMD H4 C4 C5 126.000 3.000 IMD C4 C5 H5 126.000 3.000 IMD C4 C5 N1 108.000 3.000 IMD H5 C5 N1 126.000 3.000 IMD N3 C2 H2 126.000 3.000 IMD N3 C2 N1 108.000 3.000 IMD H2 C2 N1 126.000 3.000 IMD C2 N1 HN1 126.000 3.000 IMD C2 N3 HN3 126.000 3.000 IMD C2 N1 C5 108.000 3.000 IMD HN1 N1 C5 126.000 3.000 IMD HN3 N3 C4 126.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period IMD CONST_1 C2 N3 C4 C5 0.000 0.000 0 IMD CONST_2 N3 C4 C5 N1 0.000 0.000 0 IMD CONST_3 C4 C5 N1 C2 0.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd IMD plan-1 N1 0.020 IMD plan-1 C2 0.020 IMD plan-1 N3 0.020 IMD plan-1 C4 0.020 IMD plan-1 C5 0.020 IMD plan-1 HN1 0.020 IMD plan-1 HN3 0.020 IMD plan-1 H2 0.020 IMD plan-1 H4 0.020 IMD plan-1 H5 0.020 # data_comp_IMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IMP O6 O O 0.000 IMP C6 C CR6 0.000 IMP C5 C CR56 0.000 IMP C4 C CR56 0.000 IMP N3 N NR16 0.000 IMP C2 C CR16 0.000 IMP H2 H HCR6 0.000 IMP N1 N NR16 0.000 IMP HN1 H HNR6 0.000 IMP N7 N NR15 0.000 IMP C8 C CR15 0.000 IMP H8 H HCR5 0.000 IMP N9 N NR5 0.000 IMP C1* C CH1 0.000 IMP H1* H HCH1 0.000 IMP C2* C CH1 0.000 IMP H2* H HCH1 0.000 IMP O2* O OH1 0.000 IMP HO2* H HOH1 0.000 IMP C3* C CH1 0.000 IMP H3* H HCH1 0.000 IMP O3* O OH1 0.000 IMP HO3* H HOH1 0.000 IMP O4* O O2 0.000 IMP C4* C CH1 0.000 IMP H4* H HCH1 0.000 IMP C5* C CH2 0.000 IMP H5*1 H HCH2 0.000 IMP H5*2 H HCH2 0.000 IMP O5* O O2 0.000 IMP P P P 0.000 IMP O1P O OP 0.000 IMP O3P O OH1 0.000 IMP HOP3 H HOH1 0.000 IMP O2P O OH1 0.000 IMP HOP2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type IMP O6 n/a C6 START IMP C6 O6 C5 . IMP C5 C6 N7 . IMP C4 C5 N3 . IMP N3 C4 C2 . IMP C2 N3 N1 . IMP H2 C2 . . IMP N1 C2 HN1 . IMP HN1 N1 . . IMP N7 C5 C8 . IMP C8 N7 N9 . IMP H8 C8 . . IMP N9 C8 C1* . IMP C1* N9 O4* . IMP H1* C1* . . IMP C2* C1* C3* . IMP H2* C2* . . IMP O2* C2* HO2* . IMP HO2* O2* . . IMP C3* C2* O3* . IMP H3* C3* . . IMP O3* C3* HO3* . IMP HO3* O3* . . IMP O4* C1* C4* . IMP C4* O4* C5* . IMP H4* C4* . . IMP C5* C4* O5* . IMP H5*1 C5* . . IMP H5*2 C5* . . IMP O5* C5* P . IMP P O5* O2P . IMP O1P P . . IMP O3P P HOP3 . IMP HOP3 O3P . . IMP O2P P HOP2 . IMP HOP2 O2P . END IMP C4* C3* . ADD IMP N9 C4 . ADD IMP C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd IMP C6 O6 coval 1.230 0.020 IMP C6 N1 coval 1.380 0.020 IMP C5 C6 coval 1.390 0.020 IMP C4 C5 coval 1.390 0.020 IMP N3 C4 coval 1.355 0.020 IMP C2 N3 coval 1.380 0.020 IMP H2 C2 coval 1.090 0.020 IMP N1 C2 coval 1.380 0.020 IMP HN1 N1 coval 1.040 0.020 IMP N7 C5 coval 1.350 0.020 IMP C8 N7 coval 1.350 0.020 IMP H8 C8 coval 1.090 0.020 IMP N9 C8 coval 1.370 0.020 IMP N9 C4 coval 1.375 0.020 IMP C1* N9 coval 1.475 0.020 IMP H1* C1* coval 1.090 0.020 IMP C2* C1* coval 1.524 0.020 IMP H2* C2* coval 1.090 0.020 IMP O2* C2* coval 1.410 0.020 IMP HO2* O2* coval 0.980 0.020 IMP C3* C2* coval 1.524 0.020 IMP H3* C3* coval 1.090 0.020 IMP O3* C3* coval 1.410 0.020 IMP HO3* O3* coval 0.980 0.020 IMP O4* C1* coval 1.410 0.020 IMP C4* O4* coval 1.410 0.020 IMP C4* C3* coval 1.524 0.020 IMP H4* C4* coval 1.090 0.020 IMP C5* C4* coval 1.524 0.020 IMP H5*1 C5* coval 1.090 0.020 IMP H5*2 C5* coval 1.090 0.020 IMP O5* C5* coval 1.410 0.020 IMP P O5* coval 1.610 0.020 IMP O1P P coval 1.480 0.020 IMP O3P P coval 1.540 0.020 IMP HOP3 O3P coval 0.980 0.020 IMP O2P P coval 1.540 0.020 IMP HOP2 O2P coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd IMP O6 C6 C5 120.000 3.000 IMP O6 C6 N1 120.000 3.000 IMP C5 C6 N1 120.000 3.000 IMP C6 C5 C4 120.000 3.000 IMP C6 C5 N7 132.000 3.000 IMP C4 C5 N7 108.000 3.000 IMP C5 C4 N3 120.000 3.000 IMP C5 C4 N9 108.000 3.000 IMP N3 C4 N9 132.000 3.000 IMP C4 N3 C2 120.000 3.000 IMP N3 C2 H2 120.000 3.000 IMP N3 C2 N1 120.000 3.000 IMP H2 C2 N1 120.000 3.000 IMP C2 N1 HN1 120.000 3.000 IMP C2 N1 C6 120.000 3.000 IMP HN1 N1 C6 120.000 3.000 IMP C5 N7 C8 108.000 3.000 IMP N7 C8 H8 126.000 3.000 IMP N7 C8 N9 108.000 3.000 IMP H8 C8 N9 126.000 3.000 IMP C8 N9 C1* 126.000 3.000 IMP C8 N9 C4 108.000 3.000 IMP C1* N9 C4 126.000 3.000 IMP N9 C1* H1* 109.470 3.000 IMP N9 C1* C2* 109.470 3.000 IMP N9 C1* O4* 109.470 3.000 IMP H1* C1* C2* 108.340 3.000 IMP H1* C1* O4* 109.470 3.000 IMP C2* C1* O4* 109.470 3.000 IMP C1* C2* H2* 108.340 3.000 IMP C1* C2* O2* 109.470 3.000 IMP C1* C2* C3* 111.000 3.000 IMP H2* C2* O2* 109.470 3.000 IMP H2* C2* C3* 108.340 3.000 IMP O2* C2* C3* 109.470 3.000 IMP C2* O2* HO2* 109.470 3.000 IMP C2* C3* H3* 108.340 3.000 IMP C2* C3* O3* 109.470 3.000 IMP C2* C3* C4* 111.000 3.000 IMP H3* C3* O3* 109.470 3.000 IMP H3* C3* C4* 108.340 3.000 IMP O3* C3* C4* 109.470 3.000 IMP C3* O3* HO3* 109.470 3.000 IMP C1* O4* C4* 111.800 3.000 IMP O4* C4* H4* 109.470 3.000 IMP O4* C4* C5* 109.470 3.000 IMP O4* C4* C3* 109.470 3.000 IMP H4* C4* C5* 108.340 3.000 IMP H4* C4* C3* 108.340 3.000 IMP C5* C4* C3* 111.000 3.000 IMP C4* C5* H5*1 109.470 3.000 IMP C4* C5* H5*2 109.470 3.000 IMP C4* C5* O5* 109.470 3.000 IMP H5*1 C5* H5*2 107.900 3.000 IMP H5*1 C5* O5* 109.470 3.000 IMP H5*2 C5* O5* 109.470 3.000 IMP C5* O5* P 120.500 3.000 IMP O5* P O1P 108.200 3.000 IMP O5* P O3P 109.500 3.000 IMP O5* P O2P 109.500 3.000 IMP O1P P O3P 109.500 3.000 IMP O1P P O2P 109.500 3.000 IMP O3P P O2P 109.500 3.000 IMP P O3P HOP3 120.000 3.000 IMP P O2P HOP2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period IMP CONST_1 O6 C6 C5 N7 0.000 0.000 0 IMP CONST_2 C6 C5 C4 N3 0.000 0.000 0 IMP CONST_3 C6 C5 C4 N9 180.000 0.000 0 IMP CONST_4 C5 C4 N3 C2 0.000 0.000 0 IMP CONST_5 C4 N3 C2 N1 0.000 0.000 0 IMP CONST_6 N3 C2 N1 C6 0.000 0.000 0 IMP CONST_7 C6 C5 N7 C8 180.000 0.000 0 IMP CONST_8 C5 N7 C8 N9 0.000 0.000 0 IMP CONST_9 N7 C8 N9 C1* 180.000 0.000 0 IMP CONST_10 N7 C8 N9 C4 0.000 0.000 0 IMP var_1 C8 N9 C1* O4* 29.138 20.000 1 IMP var_2 N9 C1* C2* C3* 79.860 20.000 3 IMP var_3 C1* C2* O2* HO2* 0.000 20.000 1 IMP var_4 C1* C2* C3* O3* 157.172 20.000 3 IMP var_5 C1* C2* C3* C4* 38.761 20.000 3 IMP var_6 C2* C3* O3* HO3* 0.000 20.000 1 IMP var_7 N9 C1* O4* C4* -96.046 20.000 1 IMP var_8 C1* O4* C4* C5* 128.111 20.000 1 IMP var_9 C1* O4* C4* C3* 1.994 20.000 1 IMP var_10 O4* C4* C5* O5* -168.657 20.000 3 IMP var_11 C4* C5* O5* P 160.656 20.000 1 IMP var_12 C5* O5* P O2P -168.069 20.000 1 IMP var_13 O5* P O3P HOP3 0.000 20.000 1 IMP var_14 O5* P O2P HOP2 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign IMP chir_01 C4* C5* O4* C3* negativ IMP chir_02 C3* C4* O3* C2* negativ IMP chir_03 C2* C3* O2* C1* negativ IMP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd IMP plan-1 N9 0.020 IMP plan-1 C1* 0.020 IMP plan-1 C8 0.020 IMP plan-1 C4 0.020 IMP plan-1 N7 0.020 IMP plan-1 C5 0.020 IMP plan-1 C6 0.020 IMP plan-1 N1 0.020 IMP plan-1 C2 0.020 IMP plan-1 N3 0.020 # data_comp_IPA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IPA O2 O OH1 0.000 IPA HO2 H HOH1 0.000 IPA C2 C CH1 0.000 IPA H2 H HCH1 0.000 IPA C3 C CH3 0.000 IPA H33 H HCH3 0.000 IPA H32 H HCH3 0.000 IPA H31 H HCH3 0.000 IPA C1 C CH3 0.000 IPA H13 H HCH3 0.000 IPA H12 H HCH3 0.000 IPA H11 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type IPA O2 n/a C2 START IPA HO2 O2 . . IPA C2 O2 C1 . IPA H2 C2 . . IPA C3 C2 H31 . IPA H33 C3 . . IPA H32 C3 . . IPA H31 C3 . . IPA C1 C2 H11 . IPA H13 C1 . . IPA H12 C1 . . IPA H11 C1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd IPA HO2 O2 coval 0.980 0.020 IPA C2 O2 coval 1.410 0.020 IPA H2 C2 coval 1.090 0.020 IPA C3 C2 coval 1.524 0.020 IPA H33 C3 coval 1.090 0.020 IPA H32 C3 coval 1.090 0.020 IPA H31 C3 coval 1.090 0.020 IPA C1 C2 coval 1.524 0.020 IPA H13 C1 coval 1.090 0.020 IPA H12 C1 coval 1.090 0.020 IPA H11 C1 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd IPA HO2 O2 C2 109.470 3.000 IPA O2 C2 H2 109.470 3.000 IPA O2 C2 C3 109.470 3.000 IPA O2 C2 C1 109.470 3.000 IPA H2 C2 C3 109.470 3.000 IPA H2 C2 C1 109.470 3.000 IPA C3 C2 C1 109.470 3.000 IPA C2 C3 H33 109.470 3.000 IPA C2 C3 H32 109.470 3.000 IPA C2 C3 H31 109.470 3.000 IPA H33 C3 H32 109.470 3.000 IPA H33 C3 H31 109.470 3.000 IPA H32 C3 H31 109.470 3.000 IPA C2 C1 H13 109.470 3.000 IPA C2 C1 H12 109.470 3.000 IPA C2 C1 H11 109.470 3.000 IPA H13 C1 H12 109.470 3.000 IPA H13 C1 H11 109.470 3.000 IPA H12 C1 H11 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period IPA var_1 O2 C2 C3 H31 0.000 20.000 1 IPA var_2 O2 C2 C1 H11 0.000 20.000 1 # data_comp_LDA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LDA O1 O OH1 0.000 LDA HO1 H HOH1 0.000 LDA N1 N N 0.000 LDA CM1 C CH3 0.000 LDA HM13 H HCH3 0.000 LDA HM12 H HCH3 0.000 LDA HM11 H HCH3 0.000 LDA CM2 C CH3 0.000 LDA HM23 H HCH3 0.000 LDA HM22 H HCH3 0.000 LDA HM21 H HCH3 0.000 LDA C1 C CH2 0.000 LDA H11 H HCH2 0.000 LDA H12 H HCH2 0.000 LDA C2 C CH2 0.000 LDA H21 H HCH2 0.000 LDA H22 H HCH2 0.000 LDA C3 C CH2 0.000 LDA H31 H HCH2 0.000 LDA H32 H HCH2 0.000 LDA C4 C CH2 0.000 LDA H41 H HCH2 0.000 LDA H42 H HCH2 0.000 LDA C5 C CH2 0.000 LDA H51 H HCH2 0.000 LDA H52 H HCH2 0.000 LDA C6 C CH2 0.000 LDA H61 H HCH2 0.000 LDA H62 H HCH2 0.000 LDA C7 C CH2 0.000 LDA H71 H HCH2 0.000 LDA H72 H HCH2 0.000 LDA C8 C CH2 0.000 LDA H81 H HCH2 0.000 LDA H82 H HCH2 0.000 LDA C9 C CH2 0.000 LDA H91 H HCH2 0.000 LDA H92 H HCH2 0.000 LDA C10 C CH2 0.000 LDA H101 H HCH2 0.000 LDA H102 H HCH2 0.000 LDA C11 C CH2 0.000 LDA H111 H HCH2 0.000 LDA H112 H HCH2 0.000 LDA C12 C CH3 0.000 LDA H123 H HCH3 0.000 LDA H122 H HCH3 0.000 LDA H121 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type LDA O1 n/a N1 START LDA HO1 O1 . . LDA N1 O1 C1 . LDA CM1 N1 HM11 . LDA HM13 CM1 . . LDA HM12 CM1 . . LDA HM11 CM1 . . LDA CM2 N1 HM21 . LDA HM23 CM2 . . LDA HM22 CM2 . . LDA HM21 CM2 . . LDA C1 N1 C2 . LDA H11 C1 . . LDA H12 C1 . . LDA C2 C1 C3 . LDA H21 C2 . . LDA H22 C2 . . LDA C3 C2 C4 . LDA H31 C3 . . LDA H32 C3 . . LDA C4 C3 C5 . LDA H41 C4 . . LDA H42 C4 . . LDA C5 C4 C6 . LDA H51 C5 . . LDA H52 C5 . . LDA C6 C5 C7 . LDA H61 C6 . . LDA H62 C6 . . LDA C7 C6 C8 . LDA H71 C7 . . LDA H72 C7 . . LDA C8 C7 C9 . LDA H81 C8 . . LDA H82 C8 . . LDA C9 C8 C10 . LDA H91 C9 . . LDA H92 C9 . . LDA C10 C9 C11 . LDA H101 C10 . . LDA H102 C10 . . LDA C11 C10 C12 . LDA H111 C11 . . LDA H112 C11 . . LDA C12 C11 H121 . LDA H123 C12 . . LDA H122 C12 . . LDA H121 C12 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd LDA HO1 O1 coval 0.980 0.020 LDA N1 O1 coval 1.250 0.020 LDA CM1 N1 coval 1.470 0.020 LDA HM13 CM1 coval 1.090 0.020 LDA HM12 CM1 coval 1.090 0.020 LDA HM11 CM1 coval 1.090 0.020 LDA CM2 N1 coval 1.470 0.020 LDA HM23 CM2 coval 1.090 0.020 LDA HM22 CM2 coval 1.090 0.020 LDA HM21 CM2 coval 1.090 0.020 LDA C1 N1 coval 1.450 0.020 LDA H11 C1 coval 1.090 0.020 LDA H12 C1 coval 1.090 0.020 LDA C2 C1 coval 1.524 0.020 LDA H21 C2 coval 1.090 0.020 LDA H22 C2 coval 1.090 0.020 LDA C3 C2 coval 1.524 0.020 LDA H31 C3 coval 1.090 0.020 LDA H32 C3 coval 1.090 0.020 LDA C4 C3 coval 1.524 0.020 LDA H41 C4 coval 1.090 0.020 LDA H42 C4 coval 1.090 0.020 LDA C5 C4 coval 1.524 0.020 LDA H51 C5 coval 1.090 0.020 LDA H52 C5 coval 1.090 0.020 LDA C6 C5 coval 1.524 0.020 LDA H61 C6 coval 1.090 0.020 LDA H62 C6 coval 1.090 0.020 LDA C7 C6 coval 1.524 0.020 LDA H71 C7 coval 1.090 0.020 LDA H72 C7 coval 1.090 0.020 LDA C8 C7 coval 1.524 0.020 LDA H81 C8 coval 1.090 0.020 LDA H82 C8 coval 1.090 0.020 LDA C9 C8 coval 1.524 0.020 LDA H91 C9 coval 1.090 0.020 LDA H92 C9 coval 1.090 0.020 LDA C10 C9 coval 1.524 0.020 LDA H101 C10 coval 1.090 0.020 LDA H102 C10 coval 1.090 0.020 LDA C11 C10 coval 1.524 0.020 LDA H111 C11 coval 1.090 0.020 LDA H112 C11 coval 1.090 0.020 LDA C12 C11 coval 1.524 0.020 LDA H123 C12 coval 1.090 0.020 LDA H122 C12 coval 1.090 0.020 LDA H121 C12 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd LDA HO1 O1 N1 109.470 3.000 LDA O1 N1 CM1 109.500 3.000 LDA O1 N1 CM2 109.500 3.000 LDA O1 N1 C1 109.500 3.000 LDA CM1 N1 CM2 109.500 3.000 LDA CM1 N1 C1 109.500 3.000 LDA CM2 N1 C1 109.500 3.000 LDA N1 CM1 HM13 109.470 3.000 LDA N1 CM1 HM12 109.470 3.000 LDA N1 CM1 HM11 109.470 3.000 LDA HM13 CM1 HM12 109.470 3.000 LDA HM13 CM1 HM11 109.470 3.000 LDA HM12 CM1 HM11 109.470 3.000 LDA N1 CM2 HM23 109.470 3.000 LDA N1 CM2 HM22 109.470 3.000 LDA N1 CM2 HM21 109.470 3.000 LDA HM23 CM2 HM22 109.470 3.000 LDA HM23 CM2 HM21 109.470 3.000 LDA HM22 CM2 HM21 109.470 3.000 LDA N1 C1 H11 109.470 3.000 LDA N1 C1 H12 109.470 3.000 LDA N1 C1 C2 105.000 3.000 LDA H11 C1 H12 107.900 3.000 LDA H11 C1 C2 109.470 3.000 LDA H12 C1 C2 109.470 3.000 LDA C1 C2 H21 109.470 3.000 LDA C1 C2 H22 109.470 3.000 LDA C1 C2 C3 111.000 3.000 LDA H21 C2 H22 107.900 3.000 LDA H21 C2 C3 109.470 3.000 LDA H22 C2 C3 109.470 3.000 LDA C2 C3 H31 109.470 3.000 LDA C2 C3 H32 109.470 3.000 LDA C2 C3 C4 111.000 3.000 LDA H31 C3 H32 107.900 3.000 LDA H31 C3 C4 109.470 3.000 LDA H32 C3 C4 109.470 3.000 LDA C3 C4 H41 109.470 3.000 LDA C3 C4 H42 109.470 3.000 LDA C3 C4 C5 111.000 3.000 LDA H41 C4 H42 107.900 3.000 LDA H41 C4 C5 109.470 3.000 LDA H42 C4 C5 109.470 3.000 LDA C4 C5 H51 109.470 3.000 LDA C4 C5 H52 109.470 3.000 LDA C4 C5 C6 111.000 3.000 LDA H51 C5 H52 107.900 3.000 LDA H51 C5 C6 109.470 3.000 LDA H52 C5 C6 109.470 3.000 LDA C5 C6 H61 109.470 3.000 LDA C5 C6 H62 109.470 3.000 LDA C5 C6 C7 111.000 3.000 LDA H61 C6 H62 107.900 3.000 LDA H61 C6 C7 109.470 3.000 LDA H62 C6 C7 109.470 3.000 LDA C6 C7 H71 109.470 3.000 LDA C6 C7 H72 109.470 3.000 LDA C6 C7 C8 111.000 3.000 LDA H71 C7 H72 107.900 3.000 LDA H71 C7 C8 109.470 3.000 LDA H72 C7 C8 109.470 3.000 LDA C7 C8 H81 109.470 3.000 LDA C7 C8 H82 109.470 3.000 LDA C7 C8 C9 111.000 3.000 LDA H81 C8 H82 107.900 3.000 LDA H81 C8 C9 109.470 3.000 LDA H82 C8 C9 109.470 3.000 LDA C8 C9 H91 109.470 3.000 LDA C8 C9 H92 109.470 3.000 LDA C8 C9 C10 111.000 3.000 LDA H91 C9 H92 107.900 3.000 LDA H91 C9 C10 109.470 3.000 LDA H92 C9 C10 109.470 3.000 LDA C9 C10 H101 109.470 3.000 LDA C9 C10 H102 109.470 3.000 LDA C9 C10 C11 111.000 3.000 LDA H101 C10 H102 107.900 3.000 LDA H101 C10 C11 109.470 3.000 LDA H102 C10 C11 109.470 3.000 LDA C10 C11 H111 109.470 3.000 LDA C10 C11 H112 109.470 3.000 LDA C10 C11 C12 111.000 3.000 LDA H111 C11 H112 107.900 3.000 LDA H111 C11 C12 109.470 3.000 LDA H112 C11 C12 109.470 3.000 LDA C11 C12 H123 109.470 3.000 LDA C11 C12 H122 109.470 3.000 LDA C11 C12 H121 109.470 3.000 LDA H123 C12 H122 109.470 3.000 LDA H123 C12 H121 109.470 3.000 LDA H122 C12 H121 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period LDA var_1 O1 N1 CM1 HM11 0.000 20.000 1 LDA var_2 O1 N1 CM2 HM21 0.000 20.000 1 LDA var_3 O1 N1 C1 C2 107.145 20.000 1 LDA var_4 N1 C1 C2 C3 179.072 20.000 3 LDA var_5 C1 C2 C3 C4 -131.944 20.000 3 LDA var_6 C2 C3 C4 C5 172.457 20.000 3 LDA var_7 C3 C4 C5 C6 -175.096 20.000 3 LDA var_8 C4 C5 C6 C7 142.773 20.000 3 LDA var_9 C5 C6 C7 C8 84.720 20.000 3 LDA var_10 C6 C7 C8 C9 -179.042 20.000 3 LDA var_11 C7 C8 C9 C10 -130.002 20.000 3 LDA var_12 C8 C9 C10 C11 164.139 20.000 3 LDA var_13 C9 C10 C11 C12 97.791 20.000 3 LDA var_14 C10 C11 C12 H121 0.000 20.000 1 # data_comp_MES # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MES O1S O OS 0.000 MES S S S 0.000 MES O2S O OH1 0.000 MES HOS2 H HOH1 0.000 MES O3S O OH1 0.000 MES HOS3 H HOH1 0.000 MES C8 C CH2 0.000 MES H81 H HCH2 0.000 MES H82 H HCH2 0.000 MES C7 C CH2 0.000 MES H71 H HCH2 0.000 MES H72 H HCH2 0.000 MES N4 N NT 0.000 MES C5 C CH2 0.000 MES H51 H HCH2 0.000 MES H52 H HCH2 0.000 MES C6 C CH2 0.000 MES H62 H HCH2 0.000 MES H61 H HCH2 0.000 MES C3 C CH2 0.000 MES H31 H HCH2 0.000 MES H32 H HCH2 0.000 MES C2 C CH2 0.000 MES H22 H HCH2 0.000 MES H21 H HCH2 0.000 MES O1 O O2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MES O1S n/a S START MES S O1S C8 . MES O2S S HOS2 . MES HOS2 O2S . . MES O3S S HOS3 . MES HOS3 O3S . . MES C8 S C7 . MES H81 C8 . . MES H82 C8 . . MES C7 C8 N4 . MES H71 C7 . . MES H72 C7 . . MES N4 C7 C3 . MES C5 N4 C6 . MES H51 C5 . . MES H52 C5 . . MES C6 C5 H61 . MES H62 C6 . . MES H61 C6 . . MES C3 N4 C2 . MES H31 C3 . . MES H32 C3 . . MES C2 C3 O1 . MES H22 C2 . . MES H21 C2 . . MES O1 C2 . END MES O1 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MES S O1S coval 1.460 0.020 MES O2S S coval 1.460 0.020 MES HOS2 O2S coval 0.980 0.020 MES O3S S coval 1.460 0.020 MES HOS3 O3S coval 0.980 0.020 MES C8 S coval 1.810 0.020 MES H81 C8 coval 1.090 0.020 MES H82 C8 coval 1.090 0.020 MES C7 C8 coval 1.524 0.020 MES H71 C7 coval 1.090 0.020 MES H72 C7 coval 1.090 0.020 MES N4 C7 coval 1.470 0.020 MES C5 N4 coval 1.470 0.020 MES H51 C5 coval 1.090 0.020 MES H52 C5 coval 1.090 0.020 MES C6 C5 coval 1.524 0.020 MES H62 C6 coval 1.090 0.020 MES H61 C6 coval 1.090 0.020 MES C3 N4 coval 1.470 0.020 MES H31 C3 coval 1.090 0.020 MES H32 C3 coval 1.090 0.020 MES C2 C3 coval 1.524 0.020 MES H22 C2 coval 1.090 0.020 MES H21 C2 coval 1.090 0.020 MES O1 C2 coval 1.410 0.020 MES O1 C6 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MES O1S S O2S 109.470 3.000 MES O1S S O3S 109.470 3.000 MES O1S S C8 109.470 3.000 MES O2S S O3S 109.470 3.000 MES O2S S C8 199.470 3.000 MES O3S S C8 109.470 3.000 MES S O2S HOS2 120.000 3.000 MES S O3S HOS3 120.000 3.000 MES S C8 H81 109.470 3.000 MES S C8 H82 109.470 3.000 MES S C8 C7 112.500 3.000 MES H81 C8 H82 107.900 3.000 MES H81 C8 C7 109.470 3.000 MES H82 C8 C7 109.470 3.000 MES C8 C7 H71 109.470 3.000 MES C8 C7 H72 109.470 3.000 MES C8 C7 N4 109.470 3.000 MES H71 C7 H72 107.900 3.000 MES H71 C7 N4 109.470 3.000 MES H72 C7 N4 109.470 3.000 MES C7 N4 C5 109.470 3.000 MES C7 N4 C3 109.470 3.000 MES C5 N4 C3 109.470 3.000 MES N4 C5 H51 109.470 3.000 MES N4 C5 H52 109.470 3.000 MES N4 C5 C6 109.470 3.000 MES H51 C5 H52 107.900 3.000 MES H51 C5 C6 109.470 3.000 MES H52 C5 C6 109.470 3.000 MES C5 C6 H62 109.470 3.000 MES C5 C6 H61 109.470 3.000 MES C5 C6 O1 109.470 3.000 MES H62 C6 H61 107.900 3.000 MES H62 C6 O1 109.470 3.000 MES H61 C6 O1 109.470 3.000 MES N4 C3 H31 109.470 3.000 MES N4 C3 H32 109.470 3.000 MES N4 C3 C2 109.470 3.000 MES H31 C3 H32 107.900 3.000 MES H31 C3 C2 109.470 3.000 MES H32 C3 C2 109.470 3.000 MES C3 C2 H22 109.470 3.000 MES C3 C2 H21 109.470 3.000 MES C3 C2 O1 109.470 3.000 MES H22 C2 H21 107.900 3.000 MES H22 C2 O1 109.470 3.000 MES H21 C2 O1 109.470 3.000 MES C2 O1 C6 111.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MES var_1 O1S S O2S HOS2 0.000 20.000 1 MES var_2 O1S S O3S HOS3 0.000 20.000 1 MES var_3 O1S S C8 C7 -60.940 20.000 3 MES var_4 S C8 C7 N4 -147.540 20.000 3 MES var_5 C8 C7 N4 C3 -176.738 20.000 1 MES var_6 C7 N4 C5 C6 0.000 20.000 1 MES var_7 N4 C5 C6 O1 0.000 20.000 3 MES var_8 C7 N4 C3 C2 0.000 20.000 1 MES var_9 N4 C3 C2 O1 0.000 20.000 3 MES var_10 C3 C2 O1 C6 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign MES chir_01 N4 C3 C5 C7 negativ # data_comp_MPD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPD O4 O OH1 0.000 MPD HO4 H HOH1 0.000 MPD C4 C CH1 0.000 MPD H4 H HCH1 0.000 MPD C5 C CH3 0.000 MPD H53 H HCH3 0.000 MPD H52 H HCH3 0.000 MPD H51 H HCH3 0.000 MPD C3 C CH2 0.000 MPD H31 H HCH2 0.000 MPD H32 H HCH2 0.000 MPD C2 C CT 0.000 MPD CM C CH3 0.000 MPD HM3 H HCH3 0.000 MPD HM2 H HCH3 0.000 MPD HM1 H HCH3 0.000 MPD O2 O OH1 0.000 MPD HO2 H HOH1 0.000 MPD C1 C CH3 0.000 MPD H13 H HCH3 0.000 MPD H12 H HCH3 0.000 MPD H11 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MPD O4 n/a C4 START MPD HO4 O4 . . MPD C4 O4 C3 . MPD H4 C4 . . MPD C5 C4 H51 . MPD H53 C5 . . MPD H52 C5 . . MPD H51 C5 . . MPD C3 C4 C2 . MPD H31 C3 . . MPD H32 C3 . . MPD C2 C3 C1 . MPD CM C2 HM1 . MPD HM3 CM . . MPD HM2 CM . . MPD HM1 CM . . MPD O2 C2 HO2 . MPD HO2 O2 . . MPD C1 C2 H11 . MPD H13 C1 . . MPD H12 C1 . . MPD H11 C1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MPD HO4 O4 coval 0.980 0.020 MPD C4 O4 coval 1.410 0.020 MPD H4 C4 coval 1.090 0.020 MPD C5 C4 coval 1.524 0.020 MPD H53 C5 coval 1.090 0.020 MPD H52 C5 coval 1.090 0.020 MPD H51 C5 coval 1.090 0.020 MPD C3 C4 coval 1.524 0.020 MPD H31 C3 coval 1.090 0.020 MPD H32 C3 coval 1.090 0.020 MPD C2 C3 coval 1.524 0.020 MPD CM C2 coval 1.524 0.020 MPD HM3 CM coval 1.090 0.020 MPD HM2 CM coval 1.090 0.020 MPD HM1 CM coval 1.090 0.020 MPD O2 C2 coval 1.450 0.020 MPD HO2 O2 coval 0.980 0.020 MPD C1 C2 coval 1.524 0.020 MPD H13 C1 coval 1.090 0.020 MPD H12 C1 coval 1.090 0.020 MPD H11 C1 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MPD HO4 O4 C4 109.470 3.000 MPD O4 C4 H4 109.470 3.000 MPD O4 C4 C5 109.470 3.000 MPD O4 C4 C3 109.470 3.000 MPD H4 C4 C5 108.340 3.000 MPD H4 C4 C3 108.340 3.000 MPD C5 C4 C3 111.000 3.000 MPD C4 C5 H53 109.470 3.000 MPD C4 C5 H52 109.470 3.000 MPD C4 C5 H51 109.470 3.000 MPD H53 C5 H52 109.470 3.000 MPD H53 C5 H51 109.470 3.000 MPD H52 C5 H51 109.470 3.000 MPD C4 C3 H31 109.470 3.000 MPD C4 C3 H32 109.470 3.000 MPD C4 C3 C2 111.000 3.000 MPD H31 C3 H32 107.900 3.000 MPD H31 C3 C2 109.470 3.000 MPD H32 C3 C2 109.470 3.000 MPD C3 C2 CM 111.000 3.000 MPD C3 C2 O2 109.470 3.000 MPD C3 C2 C1 111.000 3.000 MPD CM C2 O2 109.470 3.000 MPD CM C2 C1 111.000 3.000 MPD O2 C2 C1 109.470 3.000 MPD C2 CM HM3 109.470 3.000 MPD C2 CM HM2 109.470 3.000 MPD C2 CM HM1 109.470 3.000 MPD HM3 CM HM2 109.470 3.000 MPD HM3 CM HM1 109.470 3.000 MPD HM2 CM HM1 109.470 3.000 MPD C2 O2 HO2 109.470 3.000 MPD C2 C1 H13 109.470 3.000 MPD C2 C1 H12 109.470 3.000 MPD C2 C1 H11 109.470 3.000 MPD H13 C1 H12 109.470 3.000 MPD H13 C1 H11 109.470 3.000 MPD H12 C1 H11 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MPD var_1 O4 C4 C5 H51 0.000 20.000 1 MPD var_2 O4 C4 C3 C2 106.295 20.000 3 MPD var_3 C4 C3 C2 C1 87.986 20.000 1 MPD var_4 C3 C2 CM HM1 0.000 20.000 1 MPD var_5 C3 C2 O2 HO2 0.000 20.000 1 MPD var_6 C3 C2 C1 H11 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign MPD chir_01 C4 C3 O4 C5 negativ # data_comp_MYR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MYR O1 O O 0.000 MYR C1 C C 0.000 MYR O2 O OH1 0.000 MYR HO2 H HOH1 0.000 MYR C2 C CH2 0.000 MYR H21 H HCH2 0.000 MYR H22 H HCH2 0.000 MYR C3 C CH2 0.000 MYR H31 H HCH2 0.000 MYR H32 H HCH2 0.000 MYR C4 C CH2 0.000 MYR H41 H HCH2 0.000 MYR H42 H HCH2 0.000 MYR C5 C CH2 0.000 MYR H51 H HCH2 0.000 MYR H52 H HCH2 0.000 MYR C6 C CH2 0.000 MYR H61 H HCH2 0.000 MYR H62 H HCH2 0.000 MYR C7 C CH2 0.000 MYR H71 H HCH2 0.000 MYR H72 H HCH2 0.000 MYR C8 C CH2 0.000 MYR H81 H HCH2 0.000 MYR H82 H HCH2 0.000 MYR C9 C CH2 0.000 MYR H91 H HCH2 0.000 MYR H92 H HCH2 0.000 MYR C10 C CH2 0.000 MYR H101 H HCH2 0.000 MYR H102 H HCH2 0.000 MYR C11 C CH2 0.000 MYR H111 H HCH2 0.000 MYR H112 H HCH2 0.000 MYR C12 C CH2 0.000 MYR H121 H HCH2 0.000 MYR H122 H HCH2 0.000 MYR C13 C CH2 0.000 MYR H131 H HCH2 0.000 MYR H132 H HCH2 0.000 MYR C14 C CH3 0.000 MYR H143 H HCH3 0.000 MYR H142 H HCH3 0.000 MYR H141 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MYR O1 n/a C1 START MYR C1 O1 C2 . MYR O2 C1 HO2 . MYR HO2 O2 . . MYR C2 C1 C3 . MYR H21 C2 . . MYR H22 C2 . . MYR C3 C2 C4 . MYR H31 C3 . . MYR H32 C3 . . MYR C4 C3 C5 . MYR H41 C4 . . MYR H42 C4 . . MYR C5 C4 C6 . MYR H51 C5 . . MYR H52 C5 . . MYR C6 C5 C7 . MYR H61 C6 . . MYR H62 C6 . . MYR C7 C6 C8 . MYR H71 C7 . . MYR H72 C7 . . MYR C8 C7 C9 . MYR H81 C8 . . MYR H82 C8 . . MYR C9 C8 C10 . MYR H91 C9 . . MYR H92 C9 . . MYR C10 C9 C11 . MYR H101 C10 . . MYR H102 C10 . . MYR C11 C10 C12 . MYR H111 C11 . . MYR H112 C11 . . MYR C12 C11 C13 . MYR H121 C12 . . MYR H122 C12 . . MYR C13 C12 C14 . MYR H131 C13 . . MYR H132 C13 . . MYR C14 C13 H141 . MYR H143 C14 . . MYR H142 C14 . . MYR H141 C14 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MYR C1 O1 coval 1.410 0.020 MYR O2 C1 coval 1.310 0.020 MYR HO2 O2 coval 0.980 0.020 MYR C2 C1 coval 1.510 0.020 MYR H21 C2 coval 1.090 0.020 MYR H22 C2 coval 1.090 0.020 MYR C3 C2 coval 1.524 0.020 MYR H31 C3 coval 1.090 0.020 MYR H32 C3 coval 1.090 0.020 MYR C4 C3 coval 1.524 0.020 MYR H41 C4 coval 1.090 0.020 MYR H42 C4 coval 1.090 0.020 MYR C5 C4 coval 1.524 0.020 MYR H51 C5 coval 1.090 0.020 MYR H52 C5 coval 1.090 0.020 MYR C6 C5 coval 1.524 0.020 MYR H61 C6 coval 1.090 0.020 MYR H62 C6 coval 1.090 0.020 MYR C7 C6 coval 1.524 0.020 MYR H71 C7 coval 1.090 0.020 MYR H72 C7 coval 1.090 0.020 MYR C8 C7 coval 1.524 0.020 MYR H81 C8 coval 1.090 0.020 MYR H82 C8 coval 1.090 0.020 MYR C9 C8 coval 1.524 0.020 MYR H91 C9 coval 1.090 0.020 MYR H92 C9 coval 1.090 0.020 MYR C10 C9 coval 1.524 0.020 MYR H101 C10 coval 1.090 0.020 MYR H102 C10 coval 1.090 0.020 MYR C11 C10 coval 1.524 0.020 MYR H111 C11 coval 1.090 0.020 MYR H112 C11 coval 1.090 0.020 MYR C12 C11 coval 1.524 0.020 MYR H121 C12 coval 1.090 0.020 MYR H122 C12 coval 1.090 0.020 MYR C13 C12 coval 1.524 0.020 MYR H131 C13 coval 1.090 0.020 MYR H132 C13 coval 1.090 0.020 MYR C14 C13 coval 1.524 0.020 MYR H143 C14 coval 1.090 0.020 MYR H142 C14 coval 1.090 0.020 MYR H141 C14 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MYR O1 C1 O2 119.000 3.000 MYR O1 C1 C2 120.500 3.000 MYR O2 C1 C2 120.500 3.000 MYR C1 O2 HO2 109.470 3.000 MYR C1 C2 H21 109.470 3.000 MYR C1 C2 H22 109.470 3.000 MYR C1 C2 C3 109.470 3.000 MYR H21 C2 H22 107.900 3.000 MYR H21 C2 C3 109.470 3.000 MYR H22 C2 C3 109.470 3.000 MYR C2 C3 H31 109.470 3.000 MYR C2 C3 H32 109.470 3.000 MYR C2 C3 C4 111.000 3.000 MYR H31 C3 H32 107.900 3.000 MYR H31 C3 C4 109.470 3.000 MYR H32 C3 C4 109.470 3.000 MYR C3 C4 H41 109.470 3.000 MYR C3 C4 H42 109.470 3.000 MYR C3 C4 C5 111.000 3.000 MYR H41 C4 H42 107.900 3.000 MYR H41 C4 C5 109.470 3.000 MYR H42 C4 C5 109.470 3.000 MYR C4 C5 H51 109.470 3.000 MYR C4 C5 H52 109.470 3.000 MYR C4 C5 C6 111.000 3.000 MYR H51 C5 H52 107.900 3.000 MYR H51 C5 C6 109.470 3.000 MYR H52 C5 C6 109.470 3.000 MYR C5 C6 H61 109.470 3.000 MYR C5 C6 H62 109.470 3.000 MYR C5 C6 C7 111.000 3.000 MYR H61 C6 H62 107.900 3.000 MYR H61 C6 C7 109.470 3.000 MYR H62 C6 C7 109.470 3.000 MYR C6 C7 H71 109.470 3.000 MYR C6 C7 H72 109.470 3.000 MYR C6 C7 C8 111.000 3.000 MYR H71 C7 H72 107.900 3.000 MYR H71 C7 C8 109.470 3.000 MYR H72 C7 C8 109.470 3.000 MYR C7 C8 H81 109.470 3.000 MYR C7 C8 H82 109.470 3.000 MYR C7 C8 C9 111.000 3.000 MYR H81 C8 H82 107.900 3.000 MYR H81 C8 C9 109.470 3.000 MYR H82 C8 C9 109.470 3.000 MYR C8 C9 H91 109.470 3.000 MYR C8 C9 H92 109.470 3.000 MYR C8 C9 C10 111.000 3.000 MYR H91 C9 H92 107.900 3.000 MYR H91 C9 C10 109.470 3.000 MYR H92 C9 C10 109.470 3.000 MYR C9 C10 H101 109.470 3.000 MYR C9 C10 H102 109.470 3.000 MYR C9 C10 C11 111.000 3.000 MYR H101 C10 H102 107.900 3.000 MYR H101 C10 C11 109.470 3.000 MYR H102 C10 C11 109.470 3.000 MYR C10 C11 H111 109.470 3.000 MYR C10 C11 H112 109.470 3.000 MYR C10 C11 C12 111.000 3.000 MYR H111 C11 H112 107.900 3.000 MYR H111 C11 C12 109.470 3.000 MYR H112 C11 C12 109.470 3.000 MYR C11 C12 H121 109.470 3.000 MYR C11 C12 H122 109.470 3.000 MYR C11 C12 C13 111.000 3.000 MYR H121 C12 H122 107.900 3.000 MYR H121 C12 C13 109.470 3.000 MYR H122 C12 C13 109.470 3.000 MYR C12 C13 H131 109.470 3.000 MYR C12 C13 H132 109.470 3.000 MYR C12 C13 C14 111.000 3.000 MYR H131 C13 H132 107.900 3.000 MYR H131 C13 C14 109.470 3.000 MYR H132 C13 C14 109.470 3.000 MYR C13 C14 H143 109.470 3.000 MYR C13 C14 H142 109.470 3.000 MYR C13 C14 H141 109.470 3.000 MYR H143 C14 H142 109.470 3.000 MYR H143 C14 H141 109.470 3.000 MYR H142 C14 H141 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MYR var_1 O1 C1 O2 HO2 0.000 20.000 1 MYR var_2 O1 C1 C2 C3 180.000 20.000 3 MYR var_3 C1 C2 C3 C4 180.000 20.000 3 MYR var_4 C2 C3 C4 C5 180.000 20.000 3 MYR var_5 C3 C4 C5 C6 180.000 20.000 3 MYR var_6 C4 C5 C6 C7 180.000 20.000 3 MYR var_7 C5 C6 C7 C8 180.000 20.000 3 MYR var_8 C6 C7 C8 C9 180.000 20.000 3 MYR var_9 C7 C8 C9 C10 180.000 20.000 3 MYR var_10 C8 C9 C10 C11 180.000 20.000 3 MYR var_11 C9 C10 C11 C12 180.000 20.000 3 MYR var_12 C10 C11 C12 C13 180.000 20.000 3 MYR var_13 C11 C12 C13 C14 180.000 20.000 3 MYR var_14 C12 C13 C14 H141 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd MYR plan-1 C1 0.020 MYR plan-1 O1 0.000 MYR plan-1 O2 0.000 MYR plan-1 C2 0.000 # data_comp_NAD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAD NO7 O O 0.000 NAD NC7 C C 0.000 NAD NN7 N NH2 0.000 NAD NH72 H HNH2 0.000 NAD NH71 H HNH2 0.000 NAD NC3 C CR6 0.000 NAD NC4 C CR16 0.000 NAD NH4 H HCR6 0.000 NAD NC5 C CR16 0.000 NAD NH5 H HCR6 0.000 NAD NC6 C CR16 0.000 NAD NH6 H HCR6 0.000 NAD NC2 C CR16 0.000 NAD NH2 H HCR6 0.000 NAD NN1 N NR6 0.000 NAD NC1* C CH1 0.000 NAD NH1* H HCH1 0.000 NAD NC2* C CH1 0.000 NAD NH2* H HCH1 0.000 NAD NO2* O OH1 0.000 NAD NHO2 H HOH1 0.000 NAD NC3* C CH1 0.000 NAD NH3* H HCH1 0.000 NAD NO3* O OH1 0.000 NAD NHO3 H HOH1 0.000 NAD NO4* O O2 0.000 NAD NC4* C CH1 0.000 NAD NH4* H HCH1 0.000 NAD NC5* C CH2 0.000 NAD NH51 H HCH2 0.000 NAD NH52 H HCH2 0.000 NAD NO5* O O2 0.000 NAD NP P P 0.000 NAD NO1 O OP 0.000 NAD NO2 O OP 0.000 NAD O3 O O2 0.000 NAD AP P P 0.000 NAD AO1 O OP 0.000 NAD AO2 O OH1 0.000 NAD HOA2 H HOH1 0.000 NAD AO5* O O2 0.000 NAD AC5* C CH2 0.000 NAD AH51 H HCH2 0.000 NAD AH52 H HCH2 0.000 NAD AC4* C CH1 0.000 NAD AH4* H HCH1 0.000 NAD AO4* O O2 0.000 NAD AC1* C CH1 0.000 NAD AH1* H HCH1 0.000 NAD AC2* C CH1 0.000 NAD AH2* H HCH1 0.000 NAD AO2* O OH1 0.000 NAD AHO2 H HOH1 0.000 NAD AC3* C CH1 0.000 NAD AH3* H HCH1 0.000 NAD AO3* O OH1 0.000 NAD AHO3 H HOH1 0.000 NAD AN9 N NR5 0.000 NAD AC8 C CR15 0.000 NAD AH8 H HCR5 0.000 NAD AN7 N NR15 0.000 NAD AC5 C CR56 0.000 NAD AC6 C CR6 0.000 NAD AN6 N NH2 0.000 NAD AH62 H HNH2 0.000 NAD AH61 H HNH2 0.000 NAD AC4 C CR56 0.000 NAD AN3 N NR16 0.000 NAD AC2 C CR16 0.000 NAD AH2 H HCR6 0.000 NAD AN1 N NR16 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NAD NO7 n/a NC7 START NAD NC7 NO7 NC3 . NAD NN7 NC7 NH71 . NAD NH72 NN7 . . NAD NH71 NN7 . . NAD NC3 NC7 NC2 . NAD NC4 NC3 NC5 . NAD NH4 NC4 . . NAD NC5 NC4 NC6 . NAD NH5 NC5 . . NAD NC6 NC5 NH6 . NAD NH6 NC6 . . NAD NC2 NC3 NN1 . NAD NH2 NC2 . . NAD NN1 NC2 NC1* . NAD NC1* NN1 NO4* . NAD NH1* NC1* . . NAD NC2* NC1* NC3* . NAD NH2* NC2* . . NAD NO2* NC2* NHO2 . NAD NHO2 NO2* . . NAD NC3* NC2* NO3* . NAD NH3* NC3* . . NAD NO3* NC3* NHO3 . NAD NHO3 NO3* . . NAD NO4* NC1* NC4* . NAD NC4* NO4* NC5* . NAD NH4* NC4* . . NAD NC5* NC4* NO5* . NAD NH51 NC5* . . NAD NH52 NC5* . . NAD NO5* NC5* NP . NAD NP NO5* O3 . NAD NO1 NP . . NAD NO2 NP . . NAD O3 NP AP . NAD AP O3 AO5* . NAD AO1 AP . . NAD AO2 AP HOA2 . NAD HOA2 AO2 . . NAD AO5* AP AC5* . NAD AC5* AO5* AC4* . NAD AH51 AC5* . . NAD AH52 AC5* . . NAD AC4* AC5* AO4* . NAD AH4* AC4* . . NAD AO4* AC4* AC1* . NAD AC1* AO4* AN9 . NAD AH1* AC1* . . NAD AC2* AC1* AC3* . NAD AH2* AC2* . . NAD AO2* AC2* AHO2 . NAD AHO2 AO2* . . NAD AC3* AC2* AO3* . NAD AH3* AC3* . . NAD AO3* AC3* AHO3 . NAD AHO3 AO3* . . NAD AN9 AC1* AC8 . NAD AC8 AN9 AN7 . NAD AH8 AC8 . . NAD AN7 AC8 AC5 . NAD AC5 AN7 AC4 . NAD AC6 AC5 AN6 . NAD AN6 AC6 AH61 . NAD AH62 AN6 . . NAD AH61 AN6 . . NAD AC4 AC5 AN3 . NAD AN3 AC4 AC2 . NAD AC2 AN3 AN1 . NAD AH2 AC2 . . NAD AN1 AC2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NAD NC7 NO7 coval 1.410 0.020 NAD NN7 NC7 coval 1.332 0.020 NAD NH72 NN7 coval 1.015 0.020 NAD NH71 NN7 coval 1.015 0.020 NAD NC3 NC7 coval 1.500 0.020 NAD NC4 NC3 coval 1.390 0.020 NAD NH4 NC4 coval 1.090 0.020 NAD NC5 NC4 coval 1.390 0.020 NAD NH5 NC5 coval 1.090 0.020 NAD NC6 NC5 coval 1.390 0.020 NAD NH6 NC6 coval 1.090 0.020 NAD NC2 NC3 coval 1.390 0.020 NAD NH2 NC2 coval 1.090 0.020 NAD NN1 NC2 coval 1.365 0.020 NAD NN1 NC6 coval 1.365 0.020 NAD NC1* NN1 coval 1.475 0.020 NAD NH1* NC1* coval 1.090 0.020 NAD NC2* NC1* coval 1.524 0.020 NAD NH2* NC2* coval 1.090 0.020 NAD NO2* NC2* coval 1.410 0.020 NAD NHO2 NO2* coval 0.980 0.020 NAD NC3* NC2* coval 1.524 0.020 NAD NH3* NC3* coval 1.090 0.020 NAD NO3* NC3* coval 1.410 0.020 NAD NHO3 NO3* coval 0.980 0.020 NAD NO4* NC1* coval 1.410 0.020 NAD NC4* NO4* coval 1.410 0.020 NAD NC4* NC3* coval 1.524 0.020 NAD NH4* NC4* coval 1.090 0.020 NAD NC5* NC4* coval 1.524 0.020 NAD NH51 NC5* coval 1.090 0.020 NAD NH52 NC5* coval 1.090 0.020 NAD NO5* NC5* coval 1.410 0.020 NAD NP NO5* coval 1.610 0.020 NAD NO1 NP coval 1.480 0.020 NAD NO2 NP coval 1.480 0.020 NAD O3 NP coval 1.610 0.020 NAD AP O3 coval 1.610 0.020 NAD AO1 AP coval 1.480 0.020 NAD AO2 AP coval 1.540 0.020 NAD HOA2 AO2 coval 0.980 0.020 NAD AO5* AP coval 1.610 0.020 NAD AC5* AO5* coval 1.410 0.020 NAD AH51 AC5* coval 1.090 0.020 NAD AH52 AC5* coval 1.090 0.020 NAD AC4* AC5* coval 1.524 0.020 NAD AC4* AC3* coval 1.524 0.020 NAD AH4* AC4* coval 1.090 0.020 NAD AO4* AC4* coval 1.410 0.020 NAD AC1* AO4* coval 1.410 0.020 NAD AH1* AC1* coval 1.090 0.020 NAD AC2* AC1* coval 1.524 0.020 NAD AH2* AC2* coval 1.090 0.020 NAD AO2* AC2* coval 1.410 0.020 NAD AHO2 AO2* coval 0.980 0.020 NAD AC3* AC2* coval 1.524 0.020 NAD AH3* AC3* coval 1.090 0.020 NAD AO3* AC3* coval 1.410 0.020 NAD AHO3 AO3* coval 0.980 0.020 NAD AN9 AC1* coval 1.475 0.020 NAD AN9 AC4 coval 1.375 0.020 NAD AC8 AN9 coval 1.370 0.020 NAD AH8 AC8 coval 1.090 0.020 NAD AN7 AC8 coval 1.350 0.020 NAD AC5 AN7 coval 1.350 0.020 NAD AC6 AC5 coval 1.390 0.020 NAD AC6 AN1 coval 1.380 0.020 NAD AN6 AC6 coval 1.330 0.020 NAD AH62 AN6 coval 1.015 0.020 NAD AH61 AN6 coval 1.015 0.020 NAD AC4 AC5 coval 1.390 0.020 NAD AN3 AC4 coval 1.355 0.020 NAD AC2 AN3 coval 1.380 0.020 NAD AH2 AC2 coval 1.090 0.020 NAD AN1 AC2 coval 1.380 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NAD NO7 NC7 NN7 123.000 3.000 NAD NO7 NC7 NC3 120.500 3.000 NAD NN7 NC7 NC3 120.000 3.000 NAD NC7 NN7 NH72 120.000 3.000 NAD NC7 NN7 NH71 120.000 3.000 NAD NH72 NN7 NH71 120.000 3.000 NAD NC7 NC3 NC4 120.000 3.000 NAD NC7 NC3 NC2 120.000 3.000 NAD NC4 NC3 NC2 120.000 3.000 NAD NC3 NC4 NH4 120.000 3.000 NAD NC3 NC4 NC5 120.000 3.000 NAD NH4 NC4 NC5 120.000 3.000 NAD NC4 NC5 NH5 120.000 3.000 NAD NC4 NC5 NC6 120.000 3.000 NAD NH5 NC5 NC6 120.000 3.000 NAD NC5 NC6 NH6 120.000 3.000 NAD NC5 NC6 NN1 120.000 3.000 NAD NH6 NC6 NN1 120.000 3.000 NAD NC3 NC2 NH2 120.000 3.000 NAD NC3 NC2 NN1 120.000 3.000 NAD NH2 NC2 NN1 120.000 3.000 NAD NC2 NN1 NC1* 120.000 3.000 NAD NC2 NN1 NC6 120.000 3.000 NAD NC1* NN1 NC6 120.000 3.000 NAD NN1 NC1* NH1* 109.470 3.000 NAD NN1 NC1* NC2* 109.470 3.000 NAD NN1 NC1* NO4* 109.470 3.000 NAD NH1* NC1* NC2* 108.340 3.000 NAD NH1* NC1* NO4* 109.470 3.000 NAD NC2* NC1* NO4* 109.470 3.000 NAD NC1* NC2* NH2* 108.340 3.000 NAD NC1* NC2* NO2* 109.470 3.000 NAD NC1* NC2* NC3* 111.000 3.000 NAD NH2* NC2* NO2* 109.470 3.000 NAD NH2* NC2* NC3* 108.340 3.000 NAD NO2* NC2* NC3* 109.470 3.000 NAD NC2* NO2* NHO2 109.470 3.000 NAD NC2* NC3* NH3* 108.340 3.000 NAD NC2* NC3* NO3* 109.470 3.000 NAD NC2* NC3* NC4* 111.000 3.000 NAD NH3* NC3* NO3* 109.470 3.000 NAD NH3* NC3* NC4* 108.340 3.000 NAD NO3* NC3* NC4* 109.470 3.000 NAD NC3* NO3* NHO3 109.470 3.000 NAD NC1* NO4* NC4* 111.800 3.000 NAD NO4* NC4* NH4* 109.470 3.000 NAD NO4* NC4* NC5* 109.470 3.000 NAD NO4* NC4* NC3* 109.470 3.000 NAD NH4* NC4* NC5* 108.340 3.000 NAD NH4* NC4* NC3* 108.340 3.000 NAD NC5* NC4* NC3* 111.000 3.000 NAD NC4* NC5* NH51 109.470 3.000 NAD NC4* NC5* NH52 109.470 3.000 NAD NC4* NC5* NO5* 109.470 3.000 NAD NH51 NC5* NH52 107.900 3.000 NAD NH51 NC5* NO5* 109.470 3.000 NAD NH52 NC5* NO5* 109.470 3.000 NAD NC5* NO5* NP 120.500 3.000 NAD NO5* NP NO1 108.200 3.000 NAD NO5* NP NO2 108.200 3.000 NAD NO5* NP O3 102.600 3.000 NAD NO1 NP NO2 119.900 3.000 NAD NO1 NP O3 108.200 3.000 NAD NO2 NP O3 108.200 3.000 NAD NP O3 AP 120.500 3.000 NAD O3 AP AO1 108.200 3.000 NAD O3 AP AO2 109.500 3.000 NAD O3 AP AO5* 102.600 3.000 NAD AO1 AP AO2 109.500 3.000 NAD AO1 AP AO5* 108.200 3.000 NAD AO2 AP AO5* 109.500 3.000 NAD AP AO2 HOA2 120.000 3.000 NAD AP AO5* AC5* 120.500 3.000 NAD AO5* AC5* AH51 109.470 3.000 NAD AO5* AC5* AH52 109.470 3.000 NAD AO5* AC5* AC4* 109.470 3.000 NAD AH51 AC5* AH52 107.900 3.000 NAD AH51 AC5* AC4* 109.470 3.000 NAD AH52 AC5* AC4* 109.470 3.000 NAD AC5* AC4* AH4* 108.340 3.000 NAD AC5* AC4* AO4* 109.470 3.000 NAD AC5* AC4* AC3* 111.000 3.000 NAD AH4* AC4* AO4* 109.470 3.000 NAD AH4* AC4* AC3* 108.340 3.000 NAD AO4* AC4* AC3* 109.470 3.000 NAD AC4* AO4* AC1* 111.800 3.000 NAD AO4* AC1* AH1* 109.470 3.000 NAD AO4* AC1* AC2* 109.470 3.000 NAD AO4* AC1* AN9 109.470 3.000 NAD AH1* AC1* AC2* 108.340 3.000 NAD AH1* AC1* AN9 109.470 3.000 NAD AC2* AC1* AN9 109.470 3.000 NAD AC1* AC2* AH2* 108.340 3.000 NAD AC1* AC2* AO2* 109.470 3.000 NAD AC1* AC2* AC3* 111.000 3.000 NAD AH2* AC2* AO2* 109.470 3.000 NAD AH2* AC2* AC3* 108.340 3.000 NAD AO2* AC2* AC3* 109.470 3.000 NAD AC2* AO2* AHO2 109.470 3.000 NAD AC2* AC3* AH3* 108.340 3.000 NAD AC2* AC3* AO3* 109.470 3.000 NAD AC2* AC3* AC4* 111.000 3.000 NAD AH3* AC3* AO3* 109.470 3.000 NAD AH3* AC3* AC4* 108.340 3.000 NAD AO3* AC3* AC4* 109.470 3.000 NAD AC3* AO3* AHO3 109.470 3.000 NAD AC1* AN9 AC8 126.000 3.000 NAD AC1* AN9 AC4 126.000 3.000 NAD AC8 AN9 AC4 108.000 3.000 NAD AN9 AC8 AH8 126.000 3.000 NAD AN9 AC8 AN7 108.000 3.000 NAD AH8 AC8 AN7 126.000 3.000 NAD AC8 AN7 AC5 108.000 3.000 NAD AN7 AC5 AC6 132.000 3.000 NAD AN7 AC5 AC4 108.000 3.000 NAD AC6 AC5 AC4 120.000 3.000 NAD AC5 AC6 AN6 120.000 3.000 NAD AC5 AC6 AN1 120.000 3.000 NAD AN6 AC6 AN1 120.000 3.000 NAD AC6 AN6 AH62 120.000 3.000 NAD AC6 AN6 AH61 120.000 3.000 NAD AH62 AN6 AH61 120.000 3.000 NAD AC5 AC4 AN3 120.000 3.000 NAD AC5 AC4 AN9 108.000 3.000 NAD AN3 AC4 AN9 132.000 3.000 NAD AC4 AN3 AC2 120.000 3.000 NAD AN3 AC2 AH2 120.000 3.000 NAD AN3 AC2 AN1 120.000 3.000 NAD AH2 AC2 AN1 120.000 3.000 NAD AC2 AN1 AC6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period NAD CONST_1 NO7 NC7 NN7 NH71 180.000 0.000 0 NAD var_1 NO7 NC7 NC3 NC2 -169.234 20.000 1 NAD CONST_2 NC7 NC3 NC4 NC5 180.000 0.000 0 NAD CONST_3 NC3 NC4 NC5 NC6 0.000 0.000 0 NAD CONST_4 NC4 NC5 NC6 NN1 0.000 0.000 0 NAD CONST_5 NC7 NC3 NC2 NN1 180.000 0.000 0 NAD CONST_6 NC3 NC2 NN1 NC1* 180.000 0.000 0 NAD CONST_7 NC3 NC2 NN1 NC6 0.000 0.000 0 NAD var_2 NC2 NN1 NC1* NO4* -101.864 20.000 1 NAD var_3 NN1 NC1* NC2* NC3* 170.678 20.000 3 NAD var_4 NC1* NC2* NO2* NHO2 0.000 20.000 1 NAD var_5 NC1* NC2* NC3* NO3* 85.599 20.000 3 NAD var_6 NC1* NC2* NC3* NC4* -30.607 20.000 3 NAD var_7 NC2* NC3* NO3* NHO3 0.000 20.000 1 NAD var_8 NN1 NC1* NO4* NC4* -160.456 20.000 1 NAD var_9 NC1* NO4* NC4* NC5* 134.250 20.000 1 NAD var_10 NC1* NO4* NC4* NC3* 10.175 20.000 1 NAD var_11 NO4* NC4* NC5* NO5* -64.739 20.000 3 NAD var_12 NC4* NC5* NO5* NP 170.696 20.000 1 NAD var_13 NC5* NO5* NP O3 68.497 20.000 1 NAD var_14 NO5* NP O3 AP -172.620 20.000 1 NAD var_15 NP O3 AP AO5* 98.283 20.000 1 NAD var_16 O3 AP AO2 HOA2 0.000 20.000 1 NAD var_17 O3 AP AO5* AC5* 54.179 20.000 1 NAD var_18 AP AO5* AC5* AC4* 163.997 20.000 1 NAD var_19 AO5* AC5* AC4* AO4* -173.571 20.000 3 NAD var_20 AO5* AC5* AC4* AC3* -63.785 20.000 3 NAD var_21 AC5* AC4* AO4* AC1* 141.336 20.000 1 NAD var_22 AC4* AO4* AC1* AN9 -172.888 20.000 1 NAD var_23 AO4* AC1* AC2* AC3* 34.107 20.000 3 NAD var_24 AC1* AC2* AO2* AHO2 0.000 20.000 1 NAD var_25 AC1* AC2* AC3* AO3* 104.621 20.000 3 NAD var_26 AC1* AC2* AC3* AC4* -15.399 20.000 3 NAD var_27 AC2* AC3* AO3* AHO3 0.000 20.000 1 NAD var_28 AO4* AC1* AN9 AC8 77.458 20.000 1 NAD var_29 AO4* AC1* AN9 AC4 -100.378 20.000 1 NAD CONST_8 AC1* AN9 AC8 AN7 180.000 0.000 0 NAD CONST_9 AN9 AC8 AN7 AC5 0.000 0.000 0 NAD CONST_10 AC8 AN7 AC5 AC4 0.000 0.000 0 NAD CONST_11 AN7 AC5 AC6 AN6 0.000 0.000 0 NAD CONST_12 AN7 AC5 AC6 AN1 180.000 0.000 0 NAD var_30 AC5 AC6 AN6 AH61 0.000 20.000 1 NAD CONST_13 AN7 AC5 AC4 AN3 180.000 0.000 0 NAD CONST_14 AN7 AC5 AC4 AN9 0.000 0.000 0 NAD CONST_15 AC5 AC4 AN3 AC2 0.000 0.000 0 NAD CONST_16 AC4 AN3 AC2 AN1 0.000 0.000 0 NAD CONST_17 AN3 AC2 AN1 AC6 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign NAD chir_01 AC4* AC5* AO4* AC3* negativ NAD chir_02 AC3* AC4* AO3* AC2* negativ NAD chir_03 AC2* AC3* AO2* AC1* negativ NAD chir_04 AC1* AO4* AC2* AN9 positiv NAD chir_05 NC4* NC5* NO4* NC3* negativ NAD chir_06 NC3* NC4* NO3* NC2* negativ NAD chir_07 NC2* NC3* NO2* NC1* negativ NAD chir_08 NC1* NO4* NC2* NN1 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd NAD plan-1 AN9 0.020 NAD plan-1 AC1* 0.020 NAD plan-1 AC8 0.020 NAD plan-1 AC4 0.020 NAD plan-1 AN7 0.020 NAD plan-1 AC5 0.020 NAD plan-1 AC6 0.020 NAD plan-1 AN1 0.020 NAD plan-1 AC2 0.020 NAD plan-1 AN3 0.020 NAD plan-2 NN1 0.020 NAD plan-2 NC1* 0.020 NAD plan-2 NC2 0.020 NAD plan-2 NC6 0.020 NAD plan-2 NC3 0.020 NAD plan-2 NC4 0.020 NAD plan-2 NC5 0.020 NAD plan-3 NC7 0.020 NAD plan-3 NC3 0.020 NAD plan-3 NO7 0.020 NAD plan-3 NN7 0.020 # data_comp_NAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NAP AOP1 O OP 0.000 NAP AP2* P P 0.000 NAP AOP2 O OH1 0.000 NAP HOP2 H HOH1 0.000 NAP AOP3 O OH1 0.000 NAP HOP3 H HOH1 0.000 NAP AO2* O O2 0.000 NAP AC2* C CH1 0.000 NAP AH2* H HCH1 0.000 NAP AC3* C CH1 0.000 NAP AH3* H HCH1 0.000 NAP AO3* O OH1 0.000 NAP AHO3 H HOH1 0.000 NAP AC1* C CH1 0.000 NAP AH1* H HCH1 0.000 NAP AN9 N NR5 0.000 NAP AC8 C CR15 0.000 NAP AH8 H HCR5 0.000 NAP AN7 N NR15 0.000 NAP AC5 C CR56 0.000 NAP AC4 C CR56 0.000 NAP AN3 N NR16 0.000 NAP AC2 C CR16 0.000 NAP AH2 H HCR6 0.000 NAP AN1 N NR16 0.000 NAP AC6 C CR6 0.000 NAP AN6 N NH2 0.000 NAP AH62 H HNH2 0.000 NAP AH61 H HNH2 0.000 NAP AO4* O O2 0.000 NAP AC4* C CH1 0.000 NAP AH4* H HCH1 0.000 NAP AC5* C CH2 0.000 NAP AH51 H HCH2 0.000 NAP AH52 H HCH2 0.000 NAP AO5* O O2 0.000 NAP AP P P 0.000 NAP AO1 O OP 0.000 NAP AO2 O OH1 0.000 NAP HOA2 H HOH1 0.000 NAP O3 O O2 0.000 NAP NP P P 0.000 NAP NO1 O OP 0.000 NAP NO2 O OP 0.000 NAP NO5* O O2 0.000 NAP NC5* C CH2 0.000 NAP NH51 H HCH2 0.000 NAP NH52 H HCH2 0.000 NAP NC4* C CH1 0.000 NAP NH4* H HCH1 0.000 NAP NO4* O O2 0.000 NAP NC1* C CH1 0.000 NAP NH1* H HCH1 0.000 NAP NC2* C CH1 0.000 NAP NH2* H HCH1 0.000 NAP NO2* O OH1 0.000 NAP NHO2 H HOH1 0.000 NAP NC3* C CH1 0.000 NAP NH3* H HCH1 0.000 NAP NO3* O OH1 0.000 NAP NHO3 H HOH1 0.000 NAP NN1 N NR6 0.000 NAP NC2 C CR16 0.000 NAP NH2 H HCR6 0.000 NAP NC3 C CR6 0.000 NAP NC7 C C 0.000 NAP NN7 N NH2 0.000 NAP NH72 H HNH2 0.000 NAP NH71 H HNH2 0.000 NAP NO7 O O 0.000 NAP NC4 C CR16 0.000 NAP NH4 H HCR6 0.000 NAP NC5 C CR16 0.000 NAP NH5 H HCR6 0.000 NAP NC6 C CR16 0.000 NAP NH6 H HCR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NAP AOP1 n/a AP2* START NAP AP2* AOP1 AO2* . NAP AOP2 AP2* HOP2 . NAP HOP2 AOP2 . . NAP AOP3 AP2* HOP3 . NAP HOP3 AOP3 . . NAP AO2* AP2* AC2* . NAP AC2* AO2* AC1* . NAP AH2* AC2* . . NAP AC3* AC2* AO3* . NAP AH3* AC3* . . NAP AO3* AC3* AHO3 . NAP AHO3 AO3* . . NAP AC1* AC2* AO4* . NAP AH1* AC1* . . NAP AN9 AC1* AC8 . NAP AC8 AN9 AN7 . NAP AH8 AC8 . . NAP AN7 AC8 AC5 . NAP AC5 AN7 AC6 . NAP AC4 AC5 AN3 . NAP AN3 AC4 AC2 . NAP AC2 AN3 AN1 . NAP AH2 AC2 . . NAP AN1 AC2 . . NAP AC6 AC5 AN6 . NAP AN6 AC6 AH61 . NAP AH62 AN6 . . NAP AH61 AN6 . . NAP AO4* AC1* AC4* . NAP AC4* AO4* AC5* . NAP AH4* AC4* . . NAP AC5* AC4* AO5* . NAP AH51 AC5* . . NAP AH52 AC5* . . NAP AO5* AC5* AP . NAP AP AO5* O3 . NAP AO1 AP . . NAP AO2 AP HOA2 . NAP HOA2 AO2 . . NAP O3 AP NP . NAP NP O3 NO5* . NAP NO1 NP . . NAP NO2 NP . . NAP NO5* NP NC5* . NAP NC5* NO5* NC4* . NAP NH51 NC5* . . NAP NH52 NC5* . . NAP NC4* NC5* NO4* . NAP NH4* NC4* . . NAP NO4* NC4* NC1* . NAP NC1* NO4* NN1 . NAP NH1* NC1* . . NAP NC2* NC1* NC3* . NAP NH2* NC2* . . NAP NO2* NC2* NHO2 . NAP NHO2 NO2* . . NAP NC3* NC2* NO3* . NAP NH3* NC3* . . NAP NO3* NC3* NHO3 . NAP NHO3 NO3* . . NAP NN1 NC1* NC2 . NAP NC2 NN1 NC3 . NAP NH2 NC2 . . NAP NC3 NC2 NC4 . NAP NC7 NC3 NO7 . NAP NN7 NC7 NH71 . NAP NH72 NN7 . . NAP NH71 NN7 . . NAP NO7 NC7 . . NAP NC4 NC3 NC5 . NAP NH4 NC4 . . NAP NC5 NC4 NC6 . NAP NH5 NC5 . . NAP NC6 NC5 NH6 . NAP NH6 NC6 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NAP AP2* AOP1 coval 1.480 0.020 NAP AOP2 AP2* coval 1.540 0.020 NAP HOP2 AOP2 coval 0.980 0.020 NAP AOP3 AP2* coval 1.540 0.020 NAP HOP3 AOP3 coval 0.980 0.020 NAP AO2* AP2* coval 1.610 0.020 NAP AC2* AO2* coval 1.410 0.020 NAP AH2* AC2* coval 1.090 0.020 NAP AC3* AC2* coval 1.524 0.020 NAP AH3* AC3* coval 1.090 0.020 NAP AO3* AC3* coval 1.410 0.020 NAP AHO3 AO3* coval 0.980 0.020 NAP AC1* AC2* coval 1.524 0.020 NAP AH1* AC1* coval 1.090 0.020 NAP AN9 AC1* coval 1.475 0.020 NAP AN9 AC4 coval 1.375 0.020 NAP AC8 AN9 coval 1.370 0.020 NAP AH8 AC8 coval 1.090 0.020 NAP AN7 AC8 coval 1.350 0.020 NAP AC5 AN7 coval 1.350 0.020 NAP AC4 AC5 coval 1.390 0.020 NAP AN3 AC4 coval 1.355 0.020 NAP AC2 AN3 coval 1.380 0.020 NAP AH2 AC2 coval 1.090 0.020 NAP AN1 AC2 coval 1.380 0.020 NAP AC6 AC5 coval 1.390 0.020 NAP AC6 AN1 coval 1.380 0.020 NAP AN6 AC6 coval 1.330 0.020 NAP AH62 AN6 coval 1.015 0.020 NAP AH61 AN6 coval 1.015 0.020 NAP AO4* AC1* coval 1.410 0.020 NAP AC4* AO4* coval 1.410 0.020 NAP AC4* AC3* coval 1.524 0.020 NAP AH4* AC4* coval 1.090 0.020 NAP AC5* AC4* coval 1.524 0.020 NAP AH51 AC5* coval 1.090 0.020 NAP AH52 AC5* coval 1.090 0.020 NAP AO5* AC5* coval 1.410 0.020 NAP AP AO5* coval 1.610 0.020 NAP AO1 AP coval 1.480 0.020 NAP AO2 AP coval 1.540 0.020 NAP HOA2 AO2 coval 0.980 0.020 NAP O3 AP coval 1.610 0.020 NAP NP O3 coval 1.610 0.020 NAP NO1 NP coval 1.480 0.020 NAP NO2 NP coval 1.480 0.020 NAP NO5* NP coval 1.610 0.020 NAP NC5* NO5* coval 1.410 0.020 NAP NH51 NC5* coval 1.090 0.020 NAP NH52 NC5* coval 1.090 0.020 NAP NC4* NC5* coval 1.524 0.020 NAP NC4* NC3* coval 1.524 0.020 NAP NH4* NC4* coval 1.090 0.020 NAP NO4* NC4* coval 1.410 0.020 NAP NC1* NO4* coval 1.410 0.020 NAP NH1* NC1* coval 1.090 0.020 NAP NC2* NC1* coval 1.524 0.020 NAP NH2* NC2* coval 1.090 0.020 NAP NO2* NC2* coval 1.410 0.020 NAP NHO2 NO2* coval 0.980 0.020 NAP NC3* NC2* coval 1.524 0.020 NAP NH3* NC3* coval 1.090 0.020 NAP NO3* NC3* coval 1.410 0.020 NAP NHO3 NO3* coval 0.980 0.020 NAP NN1 NC1* coval 1.475 0.020 NAP NN1 NC6 coval 1.365 0.020 NAP NC2 NN1 coval 1.365 0.020 NAP NH2 NC2 coval 1.090 0.020 NAP NC3 NC2 coval 1.390 0.020 NAP NC7 NC3 coval 1.500 0.020 NAP NN7 NC7 coval 1.332 0.020 NAP NH72 NN7 coval 1.015 0.020 NAP NH71 NN7 coval 1.015 0.020 NAP NO7 NC7 coval 1.410 0.020 NAP NC4 NC3 coval 1.390 0.020 NAP NH4 NC4 coval 1.090 0.020 NAP NC5 NC4 coval 1.390 0.020 NAP NH5 NC5 coval 1.090 0.020 NAP NC6 NC5 coval 1.390 0.020 NAP NH6 NC6 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NAP AOP1 AP2* AOP2 109.500 3.000 NAP AOP1 AP2* AOP3 109.500 3.000 NAP AOP1 AP2* AO2* 108.200 3.000 NAP AOP2 AP2* AOP3 109.500 3.000 NAP AOP2 AP2* AO2* 109.500 3.000 NAP AOP3 AP2* AO2* 109.500 3.000 NAP AP2* AOP2 HOP2 120.000 3.000 NAP AP2* AOP3 HOP3 120.000 3.000 NAP AP2* AO2* AC2* 120.500 3.000 NAP AO2* AC2* AH2* 109.470 3.000 NAP AO2* AC2* AC3* 109.470 3.000 NAP AO2* AC2* AC1* 109.470 3.000 NAP AH2* AC2* AC3* 108.340 3.000 NAP AH2* AC2* AC1* 108.340 3.000 NAP AC3* AC2* AC1* 111.000 3.000 NAP AC2* AC3* AH3* 108.340 3.000 NAP AC2* AC3* AO3* 109.470 3.000 NAP AC2* AC3* AC4* 111.000 3.000 NAP AH3* AC3* AO3* 109.470 3.000 NAP AH3* AC3* AC4* 108.340 3.000 NAP AO3* AC3* AC4* 109.470 3.000 NAP AC3* AO3* AHO3 109.470 3.000 NAP AC2* AC1* AH1* 108.340 3.000 NAP AC2* AC1* AN9 109.470 3.000 NAP AC2* AC1* AO4* 109.470 3.000 NAP AH1* AC1* AN9 109.470 3.000 NAP AH1* AC1* AO4* 109.470 3.000 NAP AN9 AC1* AO4* 109.470 3.000 NAP AC1* AN9 AC8 126.000 3.000 NAP AC1* AN9 AC4 126.000 3.000 NAP AC8 AN9 AC4 108.000 3.000 NAP AN9 AC8 AH8 126.000 3.000 NAP AN9 AC8 AN7 108.000 3.000 NAP AH8 AC8 AN7 126.000 3.000 NAP AC8 AN7 AC5 108.000 3.000 NAP AN7 AC5 AC4 108.000 3.000 NAP AN7 AC5 AC6 132.000 3.000 NAP AC4 AC5 AC6 120.000 3.000 NAP AC5 AC4 AN3 120.000 3.000 NAP AC5 AC4 AN9 108.000 3.000 NAP AN3 AC4 AN9 132.000 3.000 NAP AC4 AN3 AC2 120.000 3.000 NAP AN3 AC2 AH2 120.000 3.000 NAP AN3 AC2 AN1 120.000 3.000 NAP AH2 AC2 AN1 120.000 3.000 NAP AC2 AN1 AC6 120.000 3.000 NAP AC5 AC6 AN6 120.000 3.000 NAP AC5 AC6 AN1 120.000 3.000 NAP AN6 AC6 AN1 120.000 3.000 NAP AC6 AN6 AH62 120.000 3.000 NAP AC6 AN6 AH61 120.000 3.000 NAP AH62 AN6 AH61 120.000 3.000 NAP AC1* AO4* AC4* 111.800 3.000 NAP AO4* AC4* AH4* 109.470 3.000 NAP AO4* AC4* AC5* 109.470 3.000 NAP AO4* AC4* AC3* 109.470 3.000 NAP AH4* AC4* AC5* 108.340 3.000 NAP AH4* AC4* AC3* 108.340 3.000 NAP AC5* AC4* AC3* 111.000 3.000 NAP AC4* AC5* AH51 109.470 3.000 NAP AC4* AC5* AH52 109.470 3.000 NAP AC4* AC5* AO5* 109.470 3.000 NAP AH51 AC5* AH52 107.900 3.000 NAP AH51 AC5* AO5* 109.470 3.000 NAP AH52 AC5* AO5* 109.470 3.000 NAP AC5* AO5* AP 120.500 3.000 NAP AO5* AP AO1 108.200 3.000 NAP AO5* AP AO2 109.500 3.000 NAP AO5* AP O3 102.600 3.000 NAP AO1 AP AO2 109.500 3.000 NAP AO1 AP O3 108.200 3.000 NAP AO2 AP O3 109.500 3.000 NAP AP AO2 HOA2 120.000 3.000 NAP AP O3 NP 120.500 3.000 NAP O3 NP NO1 108.200 3.000 NAP O3 NP NO2 108.200 3.000 NAP O3 NP NO5* 102.600 3.000 NAP NO1 NP NO2 119.900 3.000 NAP NO1 NP NO5* 108.200 3.000 NAP NO2 NP NO5* 108.200 3.000 NAP NP NO5* NC5* 120.500 3.000 NAP NO5* NC5* NH51 109.470 3.000 NAP NO5* NC5* NH52 109.470 3.000 NAP NO5* NC5* NC4* 109.470 3.000 NAP NH51 NC5* NH52 107.900 3.000 NAP NH51 NC5* NC4* 109.470 3.000 NAP NH52 NC5* NC4* 109.470 3.000 NAP NC5* NC4* NH4* 108.340 3.000 NAP NC5* NC4* NO4* 109.470 3.000 NAP NC5* NC4* NC3* 111.000 3.000 NAP NH4* NC4* NO4* 109.470 3.000 NAP NH4* NC4* NC3* 108.340 3.000 NAP NO4* NC4* NC3* 109.470 3.000 NAP NC4* NO4* NC1* 111.800 3.000 NAP NO4* NC1* NH1* 109.470 3.000 NAP NO4* NC1* NC2* 109.470 3.000 NAP NO4* NC1* NN1 109.470 3.000 NAP NH1* NC1* NC2* 108.340 3.000 NAP NH1* NC1* NN1 109.470 3.000 NAP NC2* NC1* NN1 109.470 3.000 NAP NC1* NC2* NH2* 108.340 3.000 NAP NC1* NC2* NO2* 109.470 3.000 NAP NC1* NC2* NC3* 111.000 3.000 NAP NH2* NC2* NO2* 109.470 3.000 NAP NH2* NC2* NC3* 108.340 3.000 NAP NO2* NC2* NC3* 109.470 3.000 NAP NC2* NO2* NHO2 109.470 3.000 NAP NC2* NC3* NH3* 108.340 3.000 NAP NC2* NC3* NO3* 109.470 3.000 NAP NC2* NC3* NC4* 111.000 3.000 NAP NH3* NC3* NO3* 109.470 3.000 NAP NH3* NC3* NC4* 108.340 3.000 NAP NO3* NC3* NC4* 109.470 3.000 NAP NC3* NO3* NHO3 109.470 3.000 NAP NC1* NN1 NC2 120.000 3.000 NAP NC1* NN1 NC6 120.000 3.000 NAP NC2 NN1 NC6 120.000 3.000 NAP NN1 NC2 NH2 120.000 3.000 NAP NN1 NC2 NC3 120.000 3.000 NAP NH2 NC2 NC3 120.000 3.000 NAP NC2 NC3 NC7 120.000 3.000 NAP NC2 NC3 NC4 120.000 3.000 NAP NC7 NC3 NC4 120.000 3.000 NAP NC3 NC7 NN7 120.000 3.000 NAP NC3 NC7 NO7 120.500 3.000 NAP NN7 NC7 NO7 123.000 3.000 NAP NC7 NN7 NH72 120.000 3.000 NAP NC7 NN7 NH71 120.000 3.000 NAP NH72 NN7 NH71 120.000 3.000 NAP NC3 NC4 NH4 120.000 3.000 NAP NC3 NC4 NC5 120.000 3.000 NAP NH4 NC4 NC5 120.000 3.000 NAP NC4 NC5 NH5 120.000 3.000 NAP NC4 NC5 NC6 120.000 3.000 NAP NH5 NC5 NC6 120.000 3.000 NAP NC5 NC6 NH6 120.000 3.000 NAP NC5 NC6 NN1 120.000 3.000 NAP NH6 NC6 NN1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period NAP var_1 AOP1 AP2* AOP2 HOP2 0.000 20.000 1 NAP var_2 AOP1 AP2* AOP3 HOP3 0.000 20.000 1 NAP var_3 AOP1 AP2* AO2* AC2* 169.742 20.000 1 NAP var_4 AP2* AO2* AC2* AC1* -149.823 20.000 1 NAP var_5 AO2* AC2* AC3* AO3* 16.715 20.000 3 NAP var_6 AO2* AC2* AC3* AC4* -99.094 20.000 3 NAP var_7 AC2* AC3* AO3* AHO3 0.000 20.000 1 NAP var_8 AO2* AC2* AC1* AO4* 116.693 20.000 3 NAP var_9 AC2* AC1* AN9 AC8 -105.262 20.000 1 NAP var_10 AC2* AC1* AN9 AC4 76.249 20.000 1 NAP CONST_1 AC1* AN9 AC8 AN7 180.000 0.000 0 NAP CONST_2 AN9 AC8 AN7 AC5 0.000 0.000 0 NAP CONST_3 AC8 AN7 AC5 AC6 180.000 0.000 0 NAP CONST_4 AN7 AC5 AC4 AN3 180.000 0.000 0 NAP CONST_5 AN7 AC5 AC4 AN9 0.000 0.000 0 NAP CONST_6 AC5 AC4 AN3 AC2 0.000 0.000 0 NAP CONST_7 AC4 AN3 AC2 AN1 0.000 0.000 0 NAP CONST_8 AN3 AC2 AN1 AC6 0.000 0.000 0 NAP CONST_9 AN7 AC5 AC6 AN6 0.000 0.000 0 NAP CONST_10 AN7 AC5 AC6 AN1 180.000 0.000 0 NAP var_11 AC5 AC6 AN6 AH61 0.000 20.000 1 NAP var_12 AC2* AC1* AO4* AC4* -6.960 20.000 1 NAP var_13 AC1* AO4* AC4* AC5* 150.006 20.000 1 NAP var_14 AC1* AO4* AC4* AC3* 26.587 20.000 1 NAP var_15 AO4* AC4* AC5* AO5* 97.474 20.000 3 NAP var_16 AC4* AC5* AO5* AP -154.565 20.000 1 NAP var_17 AC5* AO5* AP O3 -85.430 20.000 1 NAP var_18 AO5* AP AO2 HOA2 0.000 20.000 1 NAP var_19 AO5* AP O3 NP 173.757 20.000 1 NAP var_20 AP O3 NP NO5* 52.102 20.000 1 NAP var_21 O3 NP NO5* NC5* 81.692 20.000 1 NAP var_22 NP NO5* NC5* NC4* 121.423 20.000 1 NAP var_23 NO5* NC5* NC4* NO4* 55.795 20.000 3 NAP var_24 NO5* NC5* NC4* NC3* 166.752 20.000 3 NAP var_25 NC5* NC4* NO4* NC1* 116.207 20.000 1 NAP var_26 NC4* NO4* NC1* NN1 -152.219 20.000 1 NAP var_27 NO4* NC1* NC2* NC3* 41.258 20.000 3 NAP var_28 NC1* NC2* NO2* NHO2 0.000 20.000 1 NAP var_29 NC1* NC2* NC3* NO3* 85.184 20.000 3 NAP var_30 NC1* NC2* NC3* NC4* -42.948 20.000 3 NAP var_31 NC2* NC3* NO3* NHO3 0.000 20.000 1 NAP var_32 NO4* NC1* NN1 NC2 -110.559 20.000 1 NAP var_33 NO4* NC1* NN1 NC6 57.243 20.000 1 NAP CONST_11 NC1* NN1 NC2 NC3 180.000 0.000 0 NAP CONST_12 NN1 NC2 NC3 NC4 0.000 0.000 0 NAP var_34 NC2 NC3 NC7 NO7 168.828 20.000 1 NAP CONST_13 NC3 NC7 NN7 NH71 180.000 0.000 0 NAP CONST_14 NC2 NC3 NC4 NC5 0.000 0.000 0 NAP CONST_15 NC3 NC4 NC5 NC6 0.000 0.000 0 NAP CONST_16 NC4 NC5 NC6 NN1 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign NAP chir_01 AC4* AC5* AO4* AC3* negativ NAP chir_02 AC3* AC4* AO3* AC2* negativ NAP chir_03 AC2* AC3* AO2* AC1* negativ NAP chir_04 AC1* AO4* AC2* AN9 positiv NAP chir_05 NC4* NC5* NO4* NC3* negativ NAP chir_06 NC3* NC4* NO3* NC2* negativ NAP chir_07 NC2* NC3* NO2* NC1* negativ NAP chir_08 NC1* NO4* NC2* NN1 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd NAP plan-1 AN9 0.020 NAP plan-1 AC1* 0.020 NAP plan-1 AC8 0.020 NAP plan-1 AC4 0.020 NAP plan-1 AN7 0.020 NAP plan-1 AC5 0.020 NAP plan-1 AC6 0.020 NAP plan-1 AN1 0.020 NAP plan-1 AC2 0.020 NAP plan-1 AN3 0.020 NAP plan-2 NN1 0.020 NAP plan-2 NC1* 0.020 NAP plan-2 NC2 0.020 NAP plan-2 NC6 0.020 NAP plan-2 NC3 0.020 NAP plan-2 NC4 0.020 NAP plan-2 NC5 0.020 NAP plan-3 NC7 0.020 NAP plan-3 NC3 0.020 NAP plan-3 NO7 0.020 NAP plan-3 NN7 0.020 # data_comp_NDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NDP AOP1 O OP 0.000 NDP AP2* P P 0.000 NDP AOP2 O OH1 0.000 NDP HOP2 H HOH1 0.000 NDP AOP3 O OH1 0.000 NDP HOP3 H HOH1 0.000 NDP AO2* O O2 0.000 NDP AC2* C CH1 0.000 NDP AH2* H HCH1 0.000 NDP AC3* C CH1 0.000 NDP AH3* H HCH1 0.000 NDP AO3* O OH1 0.000 NDP AHO3 H HOH1 0.000 NDP AC1* C CH1 0.000 NDP AH1* H HCH1 0.000 NDP AN9 N NR5 0.000 NDP AC8 C CR15 0.000 NDP AH8 H HCR5 0.000 NDP AN7 N NR15 0.000 NDP AC5 C CR56 0.000 NDP AC4 C CR56 0.000 NDP AN3 N NR16 0.000 NDP AC2 C CR16 0.000 NDP AH2 H HCR6 0.000 NDP AN1 N NR16 0.000 NDP AC6 C CR6 0.000 NDP AN6 N NH2 0.000 NDP AH62 H HNH2 0.000 NDP AH61 H HNH2 0.000 NDP AO4* O O2 0.000 NDP AC4* C CH1 0.000 NDP AH4* H HCH1 0.000 NDP AC5* C CH2 0.000 NDP AH51 H HCH2 0.000 NDP AH52 H HCH2 0.000 NDP AO5* O O2 0.000 NDP AP P P 0.000 NDP AO1 O OP 0.000 NDP AO2 O OH1 0.000 NDP HOA2 H HOH1 0.000 NDP O3 O O2 0.000 NDP NP P P 0.000 NDP NO1 O OP 0.000 NDP NO2 O OP 0.000 NDP NO5* O O2 0.000 NDP NC5* C CH2 0.000 NDP NH51 H HCH2 0.000 NDP NH52 H HCH2 0.000 NDP NC4* C CH1 0.000 NDP NH4* H HCH1 0.000 NDP NO4* O O2 0.000 NDP NC1* C CH1 0.000 NDP NH1* H HCH1 0.000 NDP NC2* C CH1 0.000 NDP NH2* H HCH1 0.000 NDP NO2* O OH1 0.000 NDP NHO2 H HOH1 0.000 NDP NC3* C CH1 0.000 NDP NH3* H HCH1 0.000 NDP NO3* O OH1 0.000 NDP NHO3 H HOH1 0.000 NDP NN1 N NR6 0.000 NDP NC2 C CR16 0.000 NDP NH2 H HCR6 0.000 NDP NC3 C CR6 0.000 NDP NH3 H HCR6 0.000 NDP NC7 C C 0.000 NDP NN7 N NH2 0.000 NDP NH72 H HNH2 0.000 NDP NH71 H HNH2 0.000 NDP NO7 O O 0.000 NDP NC4 C CH2 0.000 NDP NH41 H HCH2 0.000 NDP NH42 H HCH2 0.000 NDP NC5 C CR16 0.000 NDP NH5 H HCR6 0.000 NDP NC6 C CR16 0.000 NDP NH6 H HCR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NDP AOP1 n/a AP2* START NDP AP2* AOP1 AO2* . NDP AOP2 AP2* HOP2 . NDP HOP2 AOP2 . . NDP AOP3 AP2* HOP3 . NDP HOP3 AOP3 . . NDP AO2* AP2* AC2* . NDP AC2* AO2* AC1* . NDP AH2* AC2* . . NDP AC3* AC2* AO3* . NDP AH3* AC3* . . NDP AO3* AC3* AHO3 . NDP AHO3 AO3* . . NDP AC1* AC2* AO4* . NDP AH1* AC1* . . NDP AN9 AC1* AC8 . NDP AC8 AN9 AN7 . NDP AH8 AC8 . . NDP AN7 AC8 AC5 . NDP AC5 AN7 AC6 . NDP AC4 AC5 AN3 . NDP AN3 AC4 AC2 . NDP AC2 AN3 AN1 . NDP AH2 AC2 . . NDP AN1 AC2 . . NDP AC6 AC5 AN6 . NDP AN6 AC6 AH61 . NDP AH62 AN6 . . NDP AH61 AN6 . . NDP AO4* AC1* AC4* . NDP AC4* AO4* AC5* . NDP AH4* AC4* . . NDP AC5* AC4* AO5* . NDP AH51 AC5* . . NDP AH52 AC5* . . NDP AO5* AC5* AP . NDP AP AO5* O3 . NDP AO1 AP . . NDP AO2 AP HOA2 . NDP HOA2 AO2 . . NDP O3 AP NP . NDP NP O3 NO5* . NDP NO1 NP . . NDP NO2 NP . . NDP NO5* NP NC5* . NDP NC5* NO5* NC4* . NDP NH51 NC5* . . NDP NH52 NC5* . . NDP NC4* NC5* NO4* . NDP NH4* NC4* . . NDP NO4* NC4* NC1* . NDP NC1* NO4* NN1 . NDP NH1* NC1* . . NDP NC2* NC1* NC3* . NDP NH2* NC2* . . NDP NO2* NC2* NHO2 . NDP NHO2 NO2* . . NDP NC3* NC2* NO3* . NDP NH3* NC3* . . NDP NO3* NC3* NHO3 . NDP NHO3 NO3* . . NDP NN1 NC1* NC2 . NDP NC2 NN1 NC3 . NDP NH2 NC2 . . NDP NC3 NC2 NC4 . NDP NH3 NC3 . . NDP NC7 NC3 NO7 . NDP NN7 NC7 NH71 . NDP NH72 NN7 . . NDP NH71 NN7 . . NDP NO7 NC7 . . NDP NC4 NC3 NC5 . NDP NH41 NC4 . . NDP NH42 NC4 . . NDP NC5 NC4 NC6 . NDP NH5 NC5 . . NDP NC6 NC5 NH6 . NDP NH6 NC6 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NDP AP2* AOP1 coval 1.480 0.020 NDP AOP2 AP2* coval 1.540 0.020 NDP HOP2 AOP2 coval 0.980 0.020 NDP AOP3 AP2* coval 1.540 0.020 NDP HOP3 AOP3 coval 0.980 0.020 NDP AO2* AP2* coval 1.610 0.020 NDP AC2* AO2* coval 1.410 0.020 NDP AH2* AC2* coval 1.090 0.020 NDP AC3* AC2* coval 1.524 0.020 NDP AH3* AC3* coval 1.090 0.020 NDP AO3* AC3* coval 1.410 0.020 NDP AHO3 AO3* coval 0.980 0.020 NDP AC1* AC2* coval 1.524 0.020 NDP AH1* AC1* coval 1.090 0.020 NDP AN9 AC1* coval 1.475 0.020 NDP AN9 AC4 coval 1.375 0.020 NDP AC8 AN9 coval 1.370 0.020 NDP AH8 AC8 coval 1.090 0.020 NDP AN7 AC8 coval 1.350 0.020 NDP AC5 AN7 coval 1.350 0.020 NDP AC4 AC5 coval 1.390 0.020 NDP AN3 AC4 coval 1.355 0.020 NDP AC2 AN3 coval 1.380 0.020 NDP AH2 AC2 coval 1.090 0.020 NDP AN1 AC2 coval 1.380 0.020 NDP AC6 AC5 coval 1.390 0.020 NDP AC6 AN1 coval 1.380 0.020 NDP AN6 AC6 coval 1.330 0.020 NDP AH62 AN6 coval 1.015 0.020 NDP AH61 AN6 coval 1.015 0.020 NDP AO4* AC1* coval 1.410 0.020 NDP AC4* AO4* coval 1.410 0.020 NDP AC4* AC3* coval 1.524 0.020 NDP AH4* AC4* coval 1.090 0.020 NDP AC5* AC4* coval 1.524 0.020 NDP AH51 AC5* coval 1.090 0.020 NDP AH52 AC5* coval 1.090 0.020 NDP AO5* AC5* coval 1.410 0.020 NDP AP AO5* coval 1.610 0.020 NDP AO1 AP coval 1.480 0.020 NDP AO2 AP coval 1.540 0.020 NDP HOA2 AO2 coval 0.980 0.020 NDP O3 AP coval 1.610 0.020 NDP NP O3 coval 1.610 0.020 NDP NO1 NP coval 1.480 0.020 NDP NO2 NP coval 1.480 0.020 NDP NO5* NP coval 1.610 0.020 NDP NC5* NO5* coval 1.410 0.020 NDP NH51 NC5* coval 1.090 0.020 NDP NH52 NC5* coval 1.090 0.020 NDP NC4* NC5* coval 1.524 0.020 NDP NC4* NC3* coval 1.524 0.020 NDP NH4* NC4* coval 1.090 0.020 NDP NO4* NC4* coval 1.410 0.020 NDP NC1* NO4* coval 1.410 0.020 NDP NH1* NC1* coval 1.090 0.020 NDP NC2* NC1* coval 1.524 0.020 NDP NH2* NC2* coval 1.090 0.020 NDP NO2* NC2* coval 1.410 0.020 NDP NHO2 NO2* coval 0.980 0.020 NDP NC3* NC2* coval 1.524 0.020 NDP NH3* NC3* coval 1.090 0.020 NDP NO3* NC3* coval 1.410 0.020 NDP NHO3 NO3* coval 0.980 0.020 NDP NN1 NC1* coval 1.475 0.020 NDP NN1 NC6 coval 1.365 0.020 NDP NC2 NN1 coval 1.365 0.020 NDP NH2 NC2 coval 1.090 0.020 NDP NC3 NC2 coval 1.390 0.020 NDP NH3 NC3 coval 0.960 0.020 NDP NC7 NC3 coval 1.500 0.020 NDP NN7 NC7 coval 1.332 0.020 NDP NH72 NN7 coval 1.015 0.020 NDP NH71 NN7 coval 1.015 0.020 NDP NO7 NC7 coval 1.410 0.020 NDP NC4 NC3 coval 1.511 0.020 NDP NH41 NC4 coval 1.090 0.020 NDP NH42 NC4 coval 1.090 0.020 NDP NC5 NC4 coval 1.500 0.020 NDP NH5 NC5 coval 1.090 0.020 NDP NC6 NC5 coval 1.390 0.020 NDP NH6 NC6 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NDP AOP1 AP2* AOP2 109.500 3.000 NDP AOP1 AP2* AOP3 109.500 3.000 NDP AOP1 AP2* AO2* 108.200 3.000 NDP AOP2 AP2* AOP3 109.500 3.000 NDP AOP2 AP2* AO2* 109.500 3.000 NDP AOP3 AP2* AO2* 109.500 3.000 NDP AP2* AOP2 HOP2 120.000 3.000 NDP AP2* AOP3 HOP3 120.000 3.000 NDP AP2* AO2* AC2* 120.500 3.000 NDP AO2* AC2* AH2* 109.470 3.000 NDP AO2* AC2* AC3* 109.470 3.000 NDP AO2* AC2* AC1* 109.470 3.000 NDP AH2* AC2* AC3* 108.340 3.000 NDP AH2* AC2* AC1* 108.340 3.000 NDP AC3* AC2* AC1* 111.000 3.000 NDP AC2* AC3* AH3* 108.340 3.000 NDP AC2* AC3* AO3* 109.470 3.000 NDP AC2* AC3* AC4* 111.000 3.000 NDP AH3* AC3* AO3* 109.470 3.000 NDP AH3* AC3* AC4* 108.340 3.000 NDP AO3* AC3* AC4* 109.470 3.000 NDP AC3* AO3* AHO3 109.470 3.000 NDP AC2* AC1* AH1* 108.340 3.000 NDP AC2* AC1* AN9 109.470 3.000 NDP AC2* AC1* AO4* 109.470 3.000 NDP AH1* AC1* AN9 109.470 3.000 NDP AH1* AC1* AO4* 109.470 3.000 NDP AN9 AC1* AO4* 109.470 3.000 NDP AC1* AN9 AC8 126.000 3.000 NDP AC1* AN9 AC4 126.000 3.000 NDP AC8 AN9 AC4 108.000 3.000 NDP AN9 AC8 AH8 126.000 3.000 NDP AN9 AC8 AN7 108.000 3.000 NDP AH8 AC8 AN7 126.000 3.000 NDP AC8 AN7 AC5 108.000 3.000 NDP AN7 AC5 AC4 108.000 3.000 NDP AN7 AC5 AC6 132.000 3.000 NDP AC4 AC5 AC6 120.000 3.000 NDP AC5 AC4 AN3 120.000 3.000 NDP AC5 AC4 AN9 108.000 3.000 NDP AN3 AC4 AN9 132.000 3.000 NDP AC4 AN3 AC2 120.000 3.000 NDP AN3 AC2 AH2 120.000 3.000 NDP AN3 AC2 AN1 120.000 3.000 NDP AH2 AC2 AN1 120.000 3.000 NDP AC2 AN1 AC6 120.000 3.000 NDP AC5 AC6 AN6 120.000 3.000 NDP AC5 AC6 AN1 120.000 3.000 NDP AN6 AC6 AN1 120.000 3.000 NDP AC6 AN6 AH62 120.000 3.000 NDP AC6 AN6 AH61 120.000 3.000 NDP AH62 AN6 AH61 120.000 3.000 NDP AC1* AO4* AC4* 111.800 3.000 NDP AO4* AC4* AH4* 109.470 3.000 NDP AO4* AC4* AC5* 109.470 3.000 NDP AO4* AC4* AC3* 109.470 3.000 NDP AH4* AC4* AC5* 108.340 3.000 NDP AH4* AC4* AC3* 108.340 3.000 NDP AC5* AC4* AC3* 111.000 3.000 NDP AC4* AC5* AH51 109.470 3.000 NDP AC4* AC5* AH52 109.470 3.000 NDP AC4* AC5* AO5* 109.470 3.000 NDP AH51 AC5* AH52 107.900 3.000 NDP AH51 AC5* AO5* 109.470 3.000 NDP AH52 AC5* AO5* 109.470 3.000 NDP AC5* AO5* AP 120.500 3.000 NDP AO5* AP AO1 108.200 3.000 NDP AO5* AP AO2 109.500 3.000 NDP AO5* AP O3 102.600 3.000 NDP AO1 AP AO2 109.500 3.000 NDP AO1 AP O3 108.200 3.000 NDP AO2 AP O3 109.500 3.000 NDP AP AO2 HOA2 120.000 3.000 NDP AP O3 NP 120.500 3.000 NDP O3 NP NO1 108.200 3.000 NDP O3 NP NO2 108.200 3.000 NDP O3 NP NO5* 102.600 3.000 NDP NO1 NP NO2 119.900 3.000 NDP NO1 NP NO5* 108.200 3.000 NDP NO2 NP NO5* 108.200 3.000 NDP NP NO5* NC5* 120.500 3.000 NDP NO5* NC5* NH51 109.470 3.000 NDP NO5* NC5* NH52 109.470 3.000 NDP NO5* NC5* NC4* 109.470 3.000 NDP NH51 NC5* NH52 107.900 3.000 NDP NH51 NC5* NC4* 109.470 3.000 NDP NH52 NC5* NC4* 109.470 3.000 NDP NC5* NC4* NH4* 108.340 3.000 NDP NC5* NC4* NO4* 109.470 3.000 NDP NC5* NC4* NC3* 111.000 3.000 NDP NH4* NC4* NO4* 109.470 3.000 NDP NH4* NC4* NC3* 108.340 3.000 NDP NO4* NC4* NC3* 109.470 3.000 NDP NC4* NO4* NC1* 111.800 3.000 NDP NO4* NC1* NH1* 109.470 3.000 NDP NO4* NC1* NC2* 109.470 3.000 NDP NO4* NC1* NN1 109.470 3.000 NDP NH1* NC1* NC2* 108.340 3.000 NDP NH1* NC1* NN1 109.470 3.000 NDP NC2* NC1* NN1 109.470 3.000 NDP NC1* NC2* NH2* 108.340 3.000 NDP NC1* NC2* NO2* 109.470 3.000 NDP NC1* NC2* NC3* 111.000 3.000 NDP NH2* NC2* NO2* 109.470 3.000 NDP NH2* NC2* NC3* 108.340 3.000 NDP NO2* NC2* NC3* 109.470 3.000 NDP NC2* NO2* NHO2 109.470 3.000 NDP NC2* NC3* NH3* 108.340 3.000 NDP NC2* NC3* NO3* 109.470 3.000 NDP NC2* NC3* NC4* 111.000 3.000 NDP NH3* NC3* NO3* 109.470 3.000 NDP NH3* NC3* NC4* 108.340 3.000 NDP NO3* NC3* NC4* 109.470 3.000 NDP NC3* NO3* NHO3 109.470 3.000 NDP NC1* NN1 NC2 120.000 3.000 NDP NC1* NN1 NC6 120.000 3.000 NDP NC2 NN1 NC6 120.000 3.000 NDP NN1 NC2 NH2 120.000 3.000 NDP NN1 NC2 NC3 120.000 3.000 NDP NH2 NC2 NC3 120.000 3.000 NDP NC2 NC3 NH3 120.000 3.000 NDP NC2 NC3 NC7 120.000 3.000 NDP NC2 NC3 NC4 120.000 3.000 NDP NH3 NC3 NC7 120.000 3.000 NDP NH3 NC3 NC4 120.000 3.000 NDP NC7 NC3 NC4 120.000 3.000 NDP NC3 NC7 NN7 120.000 3.000 NDP NC3 NC7 NO7 120.500 3.000 NDP NN7 NC7 NO7 123.000 3.000 NDP NC7 NN7 NH72 120.000 3.000 NDP NC7 NN7 NH71 120.000 3.000 NDP NH72 NN7 NH71 120.000 3.000 NDP NC3 NC4 NH41 109.470 3.000 NDP NC3 NC4 NH42 109.470 3.000 NDP NC3 NC4 NC5 109.500 3.000 NDP NH41 NC4 NH42 107.900 3.000 NDP NH41 NC4 NC5 109.470 3.000 NDP NH42 NC4 NC5 109.470 3.000 NDP NC4 NC5 NH5 120.000 3.000 NDP NC4 NC5 NC6 120.000 3.000 NDP NH5 NC5 NC6 120.000 3.000 NDP NC5 NC6 NH6 120.000 3.000 NDP NC5 NC6 NN1 120.000 3.000 NDP NH6 NC6 NN1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period NDP var_1 AOP1 AP2* AOP2 HOP2 0.000 20.000 1 NDP var_2 AOP1 AP2* AOP3 HOP3 0.000 20.000 1 NDP var_3 AOP1 AP2* AO2* AC2* -170.405 20.000 1 NDP var_4 AP2* AO2* AC2* AC1* 152.858 20.000 1 NDP var_5 AO2* AC2* AC3* AO3* 36.603 20.000 3 NDP var_6 AO2* AC2* AC3* AC4* -66.048 20.000 3 NDP var_7 AC2* AC3* AO3* AHO3 0.000 20.000 1 NDP var_8 AO2* AC2* AC1* AO4* 78.836 20.000 3 NDP var_9 AC2* AC1* AN9 AC8 -104.568 20.000 1 NDP var_10 AC2* AC1* AN9 AC4 82.017 20.000 1 NDP CONST_1 AC1* AN9 AC8 AN7 180.000 0.000 0 NDP CONST_2 AN9 AC8 AN7 AC5 0.000 0.000 0 NDP CONST_3 AC8 AN7 AC5 AC6 180.000 0.000 0 NDP CONST_4 AN7 AC5 AC4 AN3 180.000 0.000 0 NDP CONST_5 AN7 AC5 AC4 AN9 0.000 0.000 0 NDP CONST_6 AC5 AC4 AN3 AC2 0.000 0.000 0 NDP CONST_7 AC4 AN3 AC2 AN1 0.000 0.000 0 NDP CONST_8 AN3 AC2 AN1 AC6 0.000 0.000 0 NDP CONST_9 AN7 AC5 AC6 AN6 0.000 0.000 0 NDP CONST_10 AN7 AC5 AC6 AN1 180.000 0.000 0 NDP var_11 AC5 AC6 AN6 AH61 0.000 20.000 1 NDP var_12 AC2* AC1* AO4* AC4* 14.519 20.000 1 NDP var_13 AC1* AO4* AC4* AC5* 128.242 20.000 1 NDP var_14 AC1* AO4* AC4* AC3* 16.032 20.000 1 NDP var_15 AO4* AC4* AC5* AO5* 65.686 20.000 3 NDP var_16 AC4* AC5* AO5* AP -149.072 20.000 1 NDP var_17 AC5* AO5* AP O3 -80.279 20.000 1 NDP var_18 AO5* AP AO2 HOA2 0.000 20.000 1 NDP var_19 AO5* AP O3 NP 166.689 20.000 1 NDP var_20 AP O3 NP NO5* 70.811 20.000 1 NDP var_21 O3 NP NO5* NC5* 66.159 20.000 1 NDP var_22 NP NO5* NC5* NC4* 115.493 20.000 1 NDP var_23 NO5* NC5* NC4* NO4* 58.825 20.000 3 NDP var_24 NO5* NC5* NC4* NC3* 176.073 20.000 3 NDP var_25 NC5* NC4* NO4* NC1* 115.926 20.000 1 NDP var_26 NC4* NO4* NC1* NN1 -145.467 20.000 1 NDP var_27 NO4* NC1* NC2* NC3* 42.184 20.000 3 NDP var_28 NC1* NC2* NO2* NHO2 0.000 20.000 1 NDP var_29 NC1* NC2* NC3* NO3* 69.926 20.000 3 NDP var_30 NC1* NC2* NC3* NC4* -44.860 20.000 3 NDP var_31 NC2* NC3* NO3* NHO3 0.000 20.000 1 NDP var_32 NO4* NC1* NN1 NC2 -109.069 20.000 1 NDP var_33 NO4* NC1* NN1 NC6 56.164 20.000 1 NDP CONST_11 NC1* NN1 NC2 NC3 180.000 0.000 0 NDP CONST_12 NN1 NC2 NC3 NC4 0.000 0.000 0 NDP var_34 NC2 NC3 NC7 NO7 176.143 20.000 1 NDP CONST_13 NC3 NC7 NN7 NH71 180.000 0.000 0 NDP var_35 NC2 NC3 NC4 NC5 3.041 20.000 2 NDP var_36 NC3 NC4 NC5 NC6 -2.044 20.000 1 NDP CONST_14 NC4 NC5 NC6 NN1 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign NDP chir_01 AC4* AC5* AO4* AC3* negativ NDP chir_02 AC3* AC4* AO3* AC2* negativ NDP chir_03 AC2* AC3* AO2* AC1* negativ NDP chir_04 AC1* AO4* AC2* AN9 positiv NDP chir_05 NC4* NC5* NO4* NC3* negativ NDP chir_06 NC3* NC4* NO3* NC2* negativ NDP chir_07 NC2* NC3* NO2* NC1* negativ NDP chir_08 NC1* NO4* NC2* NN1 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd NDP plan-1 AN9 0.020 NDP plan-1 AC1* 0.020 NDP plan-1 AC8 0.020 NDP plan-1 AC4 0.020 NDP plan-1 AN7 0.020 NDP plan-1 AC5 0.020 NDP plan-1 AC6 0.020 NDP plan-1 AN1 0.020 NDP plan-1 AC2 0.020 NDP plan-1 AN3 0.020 NDP plan-2 NC3 0.020 NDP plan-2 NC2 0.020 NDP plan-2 NC7 0.020 NDP plan-2 NC4 0.020 NDP plan-2 NC5 0.020 NDP plan-2 NC6 0.020 NDP plan-2 NN1 0.020 NDP plan-3 NC7 0.020 NDP plan-3 NC3 0.020 NDP plan-3 NO7 0.020 NDP plan-3 NN7 0.020 # data_comp_NT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NT O3 O O 0.000 NT C15 C C 0.000 NT N8 N NH1 0.000 NT HN8 H HNH1 0.000 NT C16 C CH2 0.000 NT H161 H HCH2 0.000 NT H162 H HCH2 0.000 NT C17 C CH2 0.000 NT H171 H HCH2 0.000 NT H172 H HCH2 0.000 NT C18 C C 0.000 NT N10 N NH2 0.000 NT HN02 H HNH2 0.000 NT HN01 H HNH2 0.000 NT N9 N NH1 0.000 NT HN9 H HNH1 0.000 NT C12 C CR5 0.000 NT N7 N NR5 0.000 NT C13 C CR15 0.000 NT H13 H HCR5 0.000 NT C14 C CH3 0.000 NT H143 H HCH3 0.000 NT H142 H HCH3 0.000 NT H141 H HCH3 0.000 NT C11 C CR15 0.000 NT H11 H HCR5 0.000 NT C10 C CR5 0.000 NT N6 N NH1 0.000 NT HN6 H HNH1 0.000 NT C9 C C 0.000 NT O2 O O 0.000 NT C6 C CR5 0.000 NT N5 N NR5 0.000 NT C7 C CR15 0.000 NT H7 H HCR5 0.000 NT C8 C CH3 0.000 NT H83 H HCH3 0.000 NT H82 H HCH3 0.000 NT H81 H HCH3 0.000 NT C5 C CR15 0.000 NT H5 H HCR5 0.000 NT C4 C CR5 0.000 NT N4 N NH1 0.000 NT HN4 H HNH1 0.000 NT C3 C C 0.000 NT O1 O O 0.000 NT C2 C CH2 0.000 NT H21 H HCH2 0.000 NT H22 H HCH2 0.000 NT N3 N NH1 0.000 NT HN3 H HNH1 0.000 NT C1 C C 0.000 NT N2 N NH2 0.000 NT HN22 H HNH2 0.000 NT HN21 H HNH2 0.000 NT N1 N NH1 0.000 NT HN1 H HNH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NT O3 n/a C15 START NT C15 O3 C12 . NT N8 C15 C16 . NT HN8 N8 . . NT C16 N8 C17 . NT H161 C16 . . NT H162 C16 . . NT C17 C16 C18 . NT H171 C17 . . NT H172 C17 . . NT C18 C17 N9 . NT N10 C18 HN01 . NT HN02 N10 . . NT HN01 N10 . . NT N9 C18 HN9 . NT HN9 N9 . . NT C12 C15 C11 . NT N7 C12 C14 . NT C13 N7 H13 . NT H13 C13 . . NT C14 N7 H141 . NT H143 C14 . . NT H142 C14 . . NT H141 C14 . . NT C11 C12 C10 . NT H11 C11 . . NT C10 C11 N6 . NT N6 C10 C9 . NT HN6 N6 . . NT C9 N6 C6 . NT O2 C9 . . NT C6 C9 C5 . NT N5 C6 C8 . NT C7 N5 H7 . NT H7 C7 . . NT C8 N5 H81 . NT H83 C8 . . NT H82 C8 . . NT H81 C8 . . NT C5 C6 C4 . NT H5 C5 . . NT C4 C5 N4 . NT N4 C4 C3 . NT HN4 N4 . . NT C3 N4 C2 . NT O1 C3 . . NT C2 C3 N3 . NT H21 C2 . . NT H22 C2 . . NT N3 C2 C1 . NT HN3 N3 . . NT C1 N3 N1 . NT N2 C1 HN21 . NT HN22 N2 . . NT HN21 N2 . . NT N1 C1 HN1 . NT HN1 N1 . END NT C4 C7 . ADD NT C10 C13 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NT C15 O3 coval 1.410 0.020 NT N8 C15 coval 1.330 0.020 NT HN8 N8 coval 1.010 0.020 NT C16 N8 coval 1.450 0.020 NT H161 C16 coval 1.090 0.020 NT H162 C16 coval 1.090 0.020 NT C17 C16 coval 1.524 0.020 NT H171 C17 coval 1.090 0.020 NT H172 C17 coval 1.090 0.020 NT C18 C17 coval 1.510 0.020 NT N10 C18 coval 1.332 0.020 NT HN02 N10 coval 1.015 0.020 NT HN01 N10 coval 1.015 0.020 NT N9 C18 coval 1.330 0.020 NT HN9 N9 coval 1.010 0.020 NT C12 C15 coval 1.500 0.020 NT N7 C12 coval 1.350 0.020 NT C13 N7 coval 1.370 0.020 NT H13 C13 coval 1.090 0.020 NT C14 N7 coval 1.500 0.020 NT H143 C14 coval 1.090 0.020 NT H142 C14 coval 1.090 0.020 NT H141 C14 coval 1.090 0.020 NT C11 C12 coval 1.390 0.020 NT H11 C11 coval 1.090 0.020 NT C10 C11 coval 1.390 0.020 NT C10 C13 coval 1.390 0.020 NT N6 C10 coval 1.400 0.020 NT HN6 N6 coval 1.010 0.020 NT C9 N6 coval 1.330 0.020 NT O2 C9 coval 1.410 0.020 NT C6 C9 coval 1.500 0.020 NT N5 C6 coval 1.350 0.020 NT C7 N5 coval 1.370 0.020 NT H7 C7 coval 1.090 0.020 NT C8 N5 coval 1.500 0.020 NT H83 C8 coval 1.090 0.020 NT H82 C8 coval 1.090 0.020 NT H81 C8 coval 1.090 0.020 NT C5 C6 coval 1.390 0.020 NT H5 C5 coval 1.090 0.020 NT C4 C5 coval 1.390 0.020 NT C4 C7 coval 1.390 0.020 NT N4 C4 coval 1.400 0.020 NT HN4 N4 coval 1.010 0.020 NT C3 N4 coval 1.330 0.020 NT O1 C3 coval 1.410 0.020 NT C2 C3 coval 1.510 0.020 NT H21 C2 coval 1.090 0.020 NT H22 C2 coval 1.090 0.020 NT N3 C2 coval 1.450 0.020 NT HN3 N3 coval 1.010 0.020 NT C1 N3 coval 1.330 0.020 NT N2 C1 coval 1.332 0.020 NT HN22 N2 coval 1.015 0.020 NT HN21 N2 coval 1.015 0.020 NT N1 C1 coval 1.330 0.020 NT HN1 N1 coval 1.010 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NT O3 C15 N8 123.000 3.000 NT O3 C15 C12 120.500 3.000 NT N8 C15 C12 120.000 3.000 NT C15 N8 HN8 120.000 3.000 NT C15 N8 C16 121.500 3.000 NT HN8 N8 C16 118.500 3.000 NT N8 C16 H161 109.470 3.000 NT N8 C16 H162 109.470 3.000 NT N8 C16 C17 112.000 3.000 NT H161 C16 H162 107.900 3.000 NT H161 C16 C17 109.470 3.000 NT H162 C16 C17 109.470 3.000 NT C16 C17 H171 109.470 3.000 NT C16 C17 H172 109.470 3.000 NT C16 C17 C18 109.470 3.000 NT H171 C17 H172 107.900 3.000 NT H171 C17 C18 109.470 3.000 NT H172 C17 C18 109.470 3.000 NT C17 C18 N10 116.500 3.000 NT C17 C18 N9 116.500 3.000 NT N10 C18 N9 120.000 3.000 NT C18 N10 HN02 120.000 3.000 NT C18 N10 HN01 120.000 3.000 NT HN02 N10 HN01 120.000 3.000 NT C18 N9 HN9 120.000 3.000 NT C15 C12 N7 126.000 3.000 NT C15 C12 C11 126.000 3.000 NT N7 C12 C11 108.000 3.000 NT C12 N7 C13 108.000 3.000 NT C12 N7 C14 126.000 3.000 NT C13 N7 C14 126.000 3.000 NT N7 C13 H13 126.000 3.000 NT N7 C13 C10 108.000 3.000 NT H13 C13 C10 126.000 3.000 NT N7 C14 H143 109.470 3.000 NT N7 C14 H142 109.470 3.000 NT N7 C14 H141 109.470 3.000 NT H143 C14 H142 109.470 3.000 NT H143 C14 H141 109.470 3.000 NT H142 C14 H141 109.470 3.000 NT C12 C11 H11 126.000 3.000 NT C12 C11 C10 108.000 3.000 NT H11 C11 C10 126.000 3.000 NT C11 C10 N6 126.000 3.000 NT C11 C10 C13 108.000 3.000 NT N6 C10 C13 126.000 3.000 NT C10 N6 HN6 120.000 3.000 NT C10 N6 C9 120.000 3.000 NT HN6 N6 C9 120.000 3.000 NT N6 C9 O2 123.000 3.000 NT N6 C9 C6 120.000 3.000 NT O2 C9 C6 120.500 3.000 NT C9 C6 N5 126.000 3.000 NT C9 C6 C5 126.000 3.000 NT N5 C6 C5 108.000 3.000 NT C6 N5 C7 108.000 3.000 NT C6 N5 C8 126.000 3.000 NT C7 N5 C8 126.000 3.000 NT N5 C7 H7 126.000 3.000 NT N5 C7 C4 108.000 3.000 NT H7 C7 C4 126.000 3.000 NT N5 C8 H83 109.470 3.000 NT N5 C8 H82 109.470 3.000 NT N5 C8 H81 109.470 3.000 NT H83 C8 H82 109.470 3.000 NT H83 C8 H81 109.470 3.000 NT H82 C8 H81 109.470 3.000 NT C6 C5 H5 126.000 3.000 NT C6 C5 C4 108.000 3.000 NT H5 C5 C4 126.000 3.000 NT C5 C4 N4 126.000 3.000 NT C5 C4 C7 108.000 3.000 NT N4 C4 C7 126.000 3.000 NT C4 N4 HN4 120.000 3.000 NT C4 N4 C3 120.000 3.000 NT HN4 N4 C3 120.000 3.000 NT N4 C3 O1 123.000 3.000 NT N4 C3 C2 116.500 3.000 NT O1 C3 C2 120.500 3.000 NT C3 C2 H21 109.470 3.000 NT C3 C2 H22 109.470 3.000 NT C3 C2 N3 111.600 3.000 NT H21 C2 H22 107.900 3.000 NT H21 C2 N3 109.470 3.000 NT H22 C2 N3 109.470 3.000 NT C2 N3 HN3 118.500 3.000 NT C2 N3 C1 121.500 3.000 NT HN3 N3 C1 120.000 3.000 NT N3 C1 N2 120.000 3.000 NT N3 C1 N1 120.000 3.000 NT N2 C1 N1 120.000 3.000 NT C1 N2 HN22 120.000 3.000 NT C1 N2 HN21 120.000 3.000 NT HN22 N2 HN21 120.000 3.000 NT C1 N1 HN1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period NT CONST_1 O3 C15 N8 C16 0.000 0.000 0 NT var_1 C15 N8 C16 C17 132.139 20.000 3 NT var_2 N8 C16 C17 C18 -168.124 20.000 3 NT var_3 C16 C17 C18 N9 -23.436 20.000 3 NT CONST_2 C17 C18 N10 HN01 180.000 0.000 0 NT CONST_3 C17 C18 N9 HN9 180.000 0.000 0 NT var_4 O3 C15 C12 C11 -126.657 20.000 1 NT var_5 C15 C12 N7 C14 -0.175 20.000 1 NT CONST_4 C12 N7 C13 C10 0.000 0.000 0 NT var_6 C12 N7 C14 H141 0.000 20.000 1 NT CONST_5 C15 C12 C11 C10 180.000 0.000 0 NT CONST_6 C12 C11 C10 N6 180.000 0.000 0 NT CONST_7 C12 C11 C10 C13 0.000 0.000 0 NT var_7 C11 C10 N6 C9 -169.976 20.000 1 NT CONST_8 C10 N6 C9 C6 180.000 0.000 0 NT var_8 N6 C9 C6 C5 14.746 20.000 1 NT var_9 C9 C6 N5 C8 6.588 20.000 1 NT CONST_9 C6 N5 C7 C4 0.000 0.000 0 NT var_10 C6 N5 C8 H81 0.000 20.000 1 NT CONST_10 C9 C6 C5 C4 180.000 0.000 0 NT CONST_11 C6 C5 C4 N4 180.000 0.000 0 NT CONST_12 C6 C5 C4 C7 0.000 0.000 0 NT var_11 C5 C4 N4 C3 -136.737 20.000 1 NT CONST_13 C4 N4 C3 C2 180.000 0.000 0 NT var_12 N4 C3 C2 N3 -154.744 20.000 3 NT var_13 C3 C2 N3 C1 -115.073 20.000 3 NT CONST_14 C2 N3 C1 N1 0.000 0.000 0 NT CONST_15 N3 C1 N2 HN21 180.000 0.000 0 NT CONST_16 N3 C1 N1 HN1 180.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd NT plan-1 C3 0.020 NT plan-1 C2 0.020 NT plan-1 O1 0.020 NT plan-1 N4 0.020 NT plan-2 C8 0.020 NT plan-2 C4 0.020 NT plan-2 N4 0.020 NT plan-2 C5 0.020 NT plan-2 C7 0.020 NT plan-2 C6 0.020 NT plan-2 N5 0.020 NT plan-3 C9 0.020 NT plan-3 C6 0.020 NT plan-3 O2 0.020 NT plan-3 N6 0.020 NT plan-4 C14 0.020 NT plan-4 C10 0.020 NT plan-4 N6 0.020 NT plan-4 C11 0.020 NT plan-4 C13 0.020 NT plan-4 C12 0.020 NT plan-4 N7 0.020 NT plan-5 C15 0.020 NT plan-5 C12 0.020 NT plan-5 O3 0.020 NT plan-5 N8 0.020 NT plan-6 C1 0.020 NT plan-6 N1 0.020 NT plan-6 N2 0.020 NT plan-6 N3 0.020 NT plan-7 C18 0.020 NT plan-7 C17 0.020 NT plan-7 N9 0.020 NT plan-7 N10 0.020 # data_comp_OAA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OAA O3 O O 0.000 OAA C3 C C 0.000 OAA C4 C C 0.000 OAA O5 O OH1 0.000 OAA HO5 H HOH1 0.000 OAA O4 O O 0.000 OAA C2 C CH2 0.000 OAA H22 H HCH2 0.000 OAA H21 H HCH2 0.000 OAA C1 C C 0.000 OAA O1 O O 0.000 OAA O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type OAA O3 n/a C3 START OAA C3 O3 C2 . OAA C4 C3 O4 . OAA O5 C4 HO5 . OAA HO5 O5 . . OAA O4 C4 . . OAA C2 C3 C1 . OAA H22 C2 . . OAA H21 C2 . . OAA C1 C2 O2 . OAA O1 C1 . . OAA O2 C1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd OAA C3 O3 coval 1.310 0.020 OAA C4 C3 coval 1.510 0.020 OAA O5 C4 coval 1.310 0.020 OAA HO5 O5 coval 0.980 0.020 OAA O4 C4 coval 1.310 0.020 OAA C2 C3 coval 1.510 0.020 OAA H22 C2 coval 1.090 0.020 OAA H21 C2 coval 1.090 0.020 OAA C1 C2 coval 1.510 0.020 OAA O1 C1 coval 1.310 0.020 OAA O2 C1 coval 1.310 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd OAA O3 C3 C4 122.000 3.000 OAA O3 C3 C2 122.000 3.000 OAA C4 C3 C2 116.000 3.000 OAA C3 C4 O5 119.000 3.000 OAA C3 C4 O4 119.000 3.000 OAA O5 C4 O4 122.000 3.000 OAA C4 O5 HO5 109.470 3.000 OAA C3 C2 H22 109.470 3.000 OAA C3 C2 H21 109.470 3.000 OAA C3 C2 C1 111.000 3.000 OAA H22 C2 H21 109.470 3.000 OAA H22 C2 C1 109.470 3.000 OAA H21 C2 C1 109.470 3.000 OAA C2 C1 O1 119.000 3.000 OAA C2 C1 O2 119.000 3.000 OAA O1 C1 O2 122.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period OAA var_1 O3 C3 C4 O4 164.204 20.000 1 OAA var_2 C3 C4 O5 HO5 0.000 20.000 1 OAA var_3 O3 C3 C2 C1 -73.116 20.000 3 OAA var_4 C3 C2 C1 O2 171.635 20.000 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd OAA plan-1 C1 0.020 OAA plan-1 O1 0.020 OAA plan-1 O2 0.020 OAA plan-1 C2 0.020 OAA plan-2 C3 0.020 OAA plan-2 O3 0.020 OAA plan-2 C2 0.020 OAA plan-2 C4 0.020 OAA plan-3 C4 0.020 OAA plan-3 O4 0.020 OAA plan-3 O5 0.020 OAA plan-3 C3 0.020 # data_comp_OXM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OXM O2 O O 0.000 OXM C2 C C 0.000 OXM O3 O OH1 0.000 OXM HO3 H HOH1 0.000 OXM C1 C C 0.000 OXM O1 O O 0.000 OXM N1 N NH2 0.000 OXM HN2 H HNH2 0.000 OXM HN1 H HNH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type OXM O2 n/a C2 START OXM C2 O2 C1 . OXM O3 C2 HO3 . OXM HO3 O3 . . OXM C1 C2 N1 . OXM O1 C1 . . OXM N1 C1 HN1 . OXM HN2 N1 . . OXM HN1 N1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd OXM C2 O2 coval 1.250 0.020 OXM O3 C2 coval 1.250 0.020 OXM HO3 O3 coval 0.980 0.020 OXM C1 C2 coval 1.480 0.020 OXM O1 C1 coval 1.250 0.020 OXM N1 C1 coval 1.320 0.020 OXM HN2 N1 coval 1.015 0.020 OXM HN1 N1 coval 1.015 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd OXM O2 C2 O3 122.000 3.000 OXM O2 C2 C1 119.000 3.000 OXM O3 C2 C1 119.000 3.000 OXM C2 O3 HO3 109.470 3.000 OXM C2 C1 O1 119.000 3.000 OXM C2 C1 N1 118.000 3.000 OXM O1 C1 N1 123.000 3.000 OXM C1 N1 HN2 120.000 3.000 OXM C1 N1 HN1 120.000 3.000 OXM HN2 N1 HN1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period OXM var_1 O2 C2 O3 HO3 0.000 20.000 1 OXM var_2 O2 C2 C1 N1 169.608 20.000 1 OXM CONST_1 C2 C1 N1 HN1 180.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd OXM plan-1 C1 0.020 OXM plan-1 N1 0.020 OXM plan-1 O1 0.020 OXM plan-1 C2 0.020 OXM plan-2 C2 0.020 OXM plan-2 C1 0.020 OXM plan-2 O2 0.020 OXM plan-2 O3 0.020 # data_comp_PGA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGA O1 O O 0.000 PGA C1 C C 0.000 PGA O2 O OH1 0.000 PGA HO2 H HOH1 0.000 PGA C2 C CH2 0.000 PGA H21 H HCH2 0.000 PGA H22 H HCH2 0.000 PGA O1P O O2 0.000 PGA P P P 0.000 PGA O2P O OP 0.000 PGA O4P O OH1 0.000 PGA HOP4 H HOH1 0.000 PGA O3P O OH1 0.000 PGA HOP3 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PGA O1 n/a C1 START PGA C1 O1 C2 . PGA O2 C1 HO2 . PGA HO2 O2 . . PGA C2 C1 O1P . PGA H21 C2 . . PGA H22 C2 . . PGA O1P C2 P . PGA P O1P O3P . PGA O2P P . . PGA O4P P HOP4 . PGA HOP4 O4P . . PGA O3P P HOP3 . PGA HOP3 O3P . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PGA C1 O1 coval 1.410 0.020 PGA O2 C1 coval 1.310 0.020 PGA HO2 O2 coval 0.980 0.020 PGA C2 C1 coval 1.510 0.020 PGA H21 C2 coval 1.090 0.020 PGA H22 C2 coval 1.090 0.020 PGA O1P C2 coval 1.410 0.020 PGA P O1P coval 1.610 0.020 PGA O2P P coval 1.480 0.020 PGA O4P P coval 1.540 0.020 PGA HOP4 O4P coval 0.980 0.020 PGA O3P P coval 1.540 0.020 PGA HOP3 O3P coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PGA O1 C1 O2 119.000 3.000 PGA O1 C1 C2 120.500 3.000 PGA O2 C1 C2 120.500 3.000 PGA C1 O2 HO2 109.470 3.000 PGA C1 C2 H21 109.470 3.000 PGA C1 C2 H22 109.470 3.000 PGA C1 C2 O1P 109.500 3.000 PGA H21 C2 H22 107.900 3.000 PGA H21 C2 O1P 109.470 3.000 PGA H22 C2 O1P 109.470 3.000 PGA C2 O1P P 120.500 3.000 PGA O1P P O2P 108.200 3.000 PGA O1P P O4P 109.500 3.000 PGA O1P P O3P 109.500 3.000 PGA O2P P O4P 109.500 3.000 PGA O2P P O3P 109.500 3.000 PGA O4P P O3P 109.500 3.000 PGA P O4P HOP4 120.000 3.000 PGA P O3P HOP3 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PGA var_1 O1 C1 O2 HO2 0.000 20.000 1 PGA var_2 O1 C1 C2 O1P 18.601 20.000 3 PGA var_3 C1 C2 O1P P -173.699 20.000 1 PGA var_4 C2 O1P P O3P -36.203 20.000 1 PGA var_5 O1P P O4P HOP4 0.000 20.000 1 PGA var_6 O1P P O3P HOP3 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PGA plan-1 C1 0.020 PGA plan-1 C2 0.020 PGA plan-1 O1 0.020 PGA plan-1 O2 0.020 # data_comp_PGH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PGH O2P O OP 0.000 PGH P P P 0.000 PGH O3P O OH1 0.000 PGH HOP3 H HOH1 0.000 PGH O4P O OH1 0.000 PGH HOP4 H HOH1 0.000 PGH O1P O O2 0.000 PGH C2 C CH2 0.000 PGH H21 H HCH2 0.000 PGH H22 H HCH2 0.000 PGH C1 C C 0.000 PGH O1 O O 0.000 PGH N2 N NH1 0.000 PGH HN H HNH1 0.000 PGH O2 O OH1 0.000 PGH HO2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PGH O2P n/a P START PGH P O2P O1P . PGH O3P P HOP3 . PGH HOP3 O3P . . PGH O4P P HOP4 . PGH HOP4 O4P . . PGH O1P P C2 . PGH C2 O1P C1 . PGH H21 C2 . . PGH H22 C2 . . PGH C1 C2 N2 . PGH O1 C1 . . PGH N2 C1 O2 . PGH HN N2 . . PGH O2 N2 HO2 . PGH HO2 O2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PGH P O2P coval 1.480 0.020 PGH O3P P coval 1.540 0.020 PGH HOP3 O3P coval 0.980 0.020 PGH O4P P coval 1.540 0.020 PGH HOP4 O4P coval 0.980 0.020 PGH O1P P coval 1.610 0.020 PGH C2 O1P coval 1.410 0.020 PGH H21 C2 coval 1.090 0.020 PGH H22 C2 coval 1.090 0.020 PGH C1 C2 coval 1.510 0.020 PGH O1 C1 coval 1.410 0.020 PGH N2 C1 coval 1.330 0.020 PGH HN N2 coval 1.010 0.020 PGH O2 N2 coval 1.360 0.020 PGH HO2 O2 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PGH O2P P O3P 109.500 3.000 PGH O2P P O4P 109.500 3.000 PGH O2P P O1P 108.200 3.000 PGH O3P P O4P 109.500 3.000 PGH O3P P O1P 109.500 3.000 PGH O4P P O1P 109.500 3.000 PGH P O3P HOP3 120.000 3.000 PGH P O4P HOP4 120.000 3.000 PGH P O1P C2 120.500 3.000 PGH O1P C2 H21 109.470 3.000 PGH O1P C2 H22 109.470 3.000 PGH O1P C2 C1 109.500 3.000 PGH H21 C2 H22 107.900 3.000 PGH H21 C2 C1 109.470 3.000 PGH H22 C2 C1 109.470 3.000 PGH C2 C1 O1 120.500 3.000 PGH C2 C1 N2 116.500 3.000 PGH O1 C1 N2 123.000 3.000 PGH C1 N2 HN 120.000 3.000 PGH C1 N2 O2 120.000 3.000 PGH HN N2 O2 120.200 3.000 PGH N2 O2 HO2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PGH var_1 O2P P O3P HOP3 0.000 20.000 1 PGH var_2 O2P P O4P HOP4 0.000 20.000 1 PGH var_3 O2P P O1P C2 176.880 20.000 1 PGH var_4 P O1P C2 C1 145.201 20.000 1 PGH var_5 O1P C2 C1 N2 14.799 20.000 3 PGH CONST_1 C2 C1 N2 O2 180.000 0.000 0 PGH var_6 C1 N2 O2 HO2 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PGH plan-1 C1 0.020 PGH plan-1 C2 0.020 PGH plan-1 N2 0.020 PGH plan-1 O1 0.020 # data_comp_PLP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLP OP1 O OP 0.000 PLP P P P 0.000 PLP OP2 O OH1 0.000 PLP HOP2 H HOH1 0.000 PLP OP3 O OH1 0.000 PLP HOP3 H HOH1 0.000 PLP OP4 O O2 0.000 PLP C5A C CH2 0.000 PLP H5A1 H HCH2 0.000 PLP H5A2 H HCH2 0.000 PLP C5 C CR6 0.000 PLP C6 C CR16 0.000 PLP H6 H HCR6 0.000 PLP C4 C CR6 0.000 PLP C4A C C1 0.000 PLP H4A H HC1 0.000 PLP O4A O O 0.000 PLP C3 C CR6 0.000 PLP O3 O OH1 0.000 PLP HO3 H HOH1 0.000 PLP C2 C CR6 0.000 PLP N1 N NR16 0.000 PLP C2A C CH3 0.000 PLP H2A3 H HCH3 0.000 PLP H2A2 H HCH3 0.000 PLP H2A1 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PLP OP1 n/a P START PLP P OP1 OP4 . PLP OP2 P HOP2 . PLP HOP2 OP2 . . PLP OP3 P HOP3 . PLP HOP3 OP3 . . PLP OP4 P C5A . PLP C5A OP4 C5 . PLP H5A1 C5A . . PLP H5A2 C5A . . PLP C5 C5A C4 . PLP C6 C5 H6 . PLP H6 C6 . . PLP C4 C5 C3 . PLP C4A C4 O4A . PLP H4A C4A . . PLP O4A C4A . . PLP C3 C4 C2 . PLP O3 C3 HO3 . PLP HO3 O3 . . PLP C2 C3 C2A . PLP N1 C2 . . PLP C2A C2 H2A1 . PLP H2A3 C2A . . PLP H2A2 C2A . . PLP H2A1 C2A . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PLP P OP1 coval 1.480 0.020 PLP OP2 P coval 1.540 0.020 PLP HOP2 OP2 coval 0.980 0.020 PLP OP3 P coval 1.540 0.020 PLP HOP3 OP3 coval 0.980 0.020 PLP OP4 P coval 1.610 0.020 PLP C5A OP4 coval 1.410 0.020 PLP H5A1 C5A coval 1.090 0.020 PLP H5A2 C5A coval 1.090 0.020 PLP C5 C5A coval 1.511 0.020 PLP C6 C5 coval 1.390 0.020 PLP H6 C6 coval 1.090 0.020 PLP C4 C5 coval 1.390 0.020 PLP C4A C4 coval 1.500 0.020 PLP H4A C4A coval 1.090 0.020 PLP O4A C4A coval 1.230 0.020 PLP C3 C4 coval 1.390 0.020 PLP O3 C3 coval 1.370 0.020 PLP HO3 O3 coval 0.980 0.020 PLP C2 C3 coval 1.390 0.020 PLP N1 C2 coval 1.380 0.020 PLP N1 C6 coval 1.380 0.020 PLP C2A C2 coval 1.500 0.020 PLP H2A3 C2A coval 1.090 0.020 PLP H2A2 C2A coval 1.090 0.020 PLP H2A1 C2A coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PLP OP1 P OP2 109.500 3.000 PLP OP1 P OP3 109.500 3.000 PLP OP1 P OP4 108.200 3.000 PLP OP2 P OP3 109.500 3.000 PLP OP2 P OP4 109.500 3.000 PLP OP3 P OP4 109.500 3.000 PLP P OP2 HOP2 120.000 3.000 PLP P OP3 HOP3 120.000 3.000 PLP P OP4 C5A 120.500 3.000 PLP OP4 C5A H5A1 109.470 3.000 PLP OP4 C5A H5A2 109.470 3.000 PLP OP4 C5A C5 109.470 3.000 PLP H5A1 C5A H5A2 107.900 3.000 PLP H5A1 C5A C5 109.470 3.000 PLP H5A2 C5A C5 109.470 3.000 PLP C5A C5 C6 120.000 3.000 PLP C5A C5 C4 120.000 3.000 PLP C6 C5 C4 120.000 3.000 PLP C5 C6 H6 120.000 3.000 PLP C5 C6 N1 120.000 3.000 PLP H6 C6 N1 120.000 3.000 PLP C5 C4 C4A 120.000 3.000 PLP C5 C4 C3 120.000 3.000 PLP C4A C4 C3 120.000 3.000 PLP C4 C4A H4A 120.000 3.000 PLP C4 C4A O4A 120.000 3.000 PLP H4A C4A O4A 123.000 3.000 PLP C4 C3 O3 120.000 3.000 PLP C4 C3 C2 120.000 3.000 PLP O3 C3 C2 120.000 3.000 PLP C3 O3 HO3 109.470 3.000 PLP C3 C2 N1 120.000 3.000 PLP C3 C2 C2A 120.000 3.000 PLP N1 C2 C2A 120.000 3.000 PLP C2 N1 C6 120.000 3.000 PLP C2 C2A H2A3 109.470 3.000 PLP C2 C2A H2A2 109.470 3.000 PLP C2 C2A H2A1 109.470 3.000 PLP H2A3 C2A H2A2 109.470 3.000 PLP H2A3 C2A H2A1 109.470 3.000 PLP H2A2 C2A H2A1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PLP var_1 OP1 P OP2 HOP2 0.000 20.000 1 PLP var_2 OP1 P OP3 HOP3 0.000 20.000 1 PLP var_3 OP1 P OP4 C5A 76.426 20.000 1 PLP var_4 P OP4 C5A C5 -171.693 20.000 1 PLP var_5 OP4 C5A C5 C4 -174.862 20.000 2 PLP CONST_1 C5A C5 C6 N1 180.000 0.000 0 PLP CONST_2 C5A C5 C4 C3 180.000 0.000 0 PLP var_6 C5 C4 C4A O4A 0.000 20.000 1 PLP CONST_3 C5 C4 C3 C2 0.000 0.000 0 PLP var_7 C4 C3 O3 HO3 0.000 20.000 1 PLP CONST_4 C4 C3 C2 C2A 180.000 0.000 0 PLP CONST_5 C3 C2 N1 C6 0.000 0.000 0 PLP var_8 C3 C2 C2A H2A1 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PLP plan-1 C2 0.020 PLP plan-1 N1 0.020 PLP plan-1 C2A 0.020 PLP plan-1 C3 0.020 PLP plan-1 C4 0.020 PLP plan-1 C5 0.020 PLP plan-1 C6 0.020 # data_comp_PMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PMP O1P O OP 0.000 PMP P P P 0.000 PMP O2P O OH1 0.000 PMP HOP2 H HOH1 0.000 PMP O3P O OH1 0.000 PMP HOP3 H HOH1 0.000 PMP O4P O O2 0.000 PMP C5A C CH2 0.000 PMP H5A1 H HCH2 0.000 PMP H5A2 H HCH2 0.000 PMP C5 C CR6 0.000 PMP C6 C CR16 0.000 PMP H6 H HCR6 0.000 PMP C4 C CR6 0.000 PMP C4A C CH2 0.000 PMP H4A1 H HCH2 0.000 PMP H4A2 H HCH2 0.000 PMP N4A N NH2 0.000 PMP HNA2 H HNH2 0.000 PMP HNA1 H HNH2 0.000 PMP C3 C CR6 0.000 PMP O3 O OH1 0.000 PMP HO3 H HOH1 0.000 PMP C2 C CR6 0.000 PMP N1 N NR6 0.000 PMP C2A C CH3 0.000 PMP H2A3 H HCH3 0.000 PMP H2A2 H HCH3 0.000 PMP H2A1 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PMP O1P n/a P START PMP P O1P O4P . PMP O2P P HOP2 . PMP HOP2 O2P . . PMP O3P P HOP3 . PMP HOP3 O3P . . PMP O4P P C5A . PMP C5A O4P C5 . PMP H5A1 C5A . . PMP H5A2 C5A . . PMP C5 C5A C4 . PMP C6 C5 H6 . PMP H6 C6 . . PMP C4 C5 C3 . PMP C4A C4 N4A . PMP H4A1 C4A . . PMP H4A2 C4A . . PMP N4A C4A HNA1 . PMP HNA2 N4A . . PMP HNA1 N4A . . PMP C3 C4 C2 . PMP O3 C3 HO3 . PMP HO3 O3 . . PMP C2 C3 C2A . PMP N1 C2 . . PMP C2A C2 H2A1 . PMP H2A3 C2A . . PMP H2A2 C2A . . PMP H2A1 C2A . END PMP N1 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PMP P O1P coval 1.480 0.020 PMP O2P P coval 1.540 0.020 PMP HOP2 O2P coval 0.980 0.020 PMP O3P P coval 1.540 0.020 PMP HOP3 O3P coval 0.980 0.020 PMP O4P P coval 1.610 0.020 PMP C5A O4P coval 1.410 0.020 PMP H5A1 C5A coval 1.090 0.020 PMP H5A2 C5A coval 1.090 0.020 PMP C5 C5A coval 1.511 0.020 PMP C6 C5 coval 1.390 0.020 PMP H6 C6 coval 1.090 0.020 PMP C4 C5 coval 1.390 0.020 PMP C4A C4 coval 1.511 0.020 PMP H4A1 C4A coval 1.090 0.020 PMP H4A2 C4A coval 1.090 0.020 PMP N4A C4A coval 1.450 0.020 PMP HNA2 N4A coval 1.015 0.020 PMP HNA1 N4A coval 1.015 0.020 PMP C3 C4 coval 1.390 0.020 PMP O3 C3 coval 1.370 0.020 PMP HO3 O3 coval 0.980 0.020 PMP C2 C3 coval 1.390 0.020 PMP N1 C2 coval 1.380 0.020 PMP N1 C6 coval 1.365 0.020 PMP C2A C2 coval 1.500 0.020 PMP H2A3 C2A coval 1.090 0.020 PMP H2A2 C2A coval 1.090 0.020 PMP H2A1 C2A coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PMP O1P P O2P 109.500 3.000 PMP O1P P O3P 109.500 3.000 PMP O1P P O4P 108.200 3.000 PMP O2P P O3P 109.500 3.000 PMP O2P P O4P 109.500 3.000 PMP O3P P O4P 109.500 3.000 PMP P O2P HOP2 120.000 3.000 PMP P O3P HOP3 120.000 3.000 PMP P O4P C5A 120.500 3.000 PMP O4P C5A H5A1 109.470 3.000 PMP O4P C5A H5A2 109.470 3.000 PMP O4P C5A C5 109.470 3.000 PMP H5A1 C5A H5A2 107.900 3.000 PMP H5A1 C5A C5 109.470 3.000 PMP H5A2 C5A C5 109.470 3.000 PMP C5A C5 C6 120.000 3.000 PMP C5A C5 C4 120.000 3.000 PMP C6 C5 C4 120.000 3.000 PMP C5 C6 H6 120.000 3.000 PMP C5 C6 N1 120.000 3.000 PMP H6 C6 N1 120.000 3.000 PMP C5 C4 C4A 120.000 3.000 PMP C5 C4 C3 120.000 3.000 PMP C4A C4 C3 120.000 3.000 PMP C4 C4A H4A1 109.470 3.000 PMP C4 C4A H4A2 109.470 3.000 PMP C4 C4A N4A 109.500 3.000 PMP H4A1 C4A H4A2 107.900 3.000 PMP H4A1 C4A N4A 109.470 3.000 PMP H4A2 C4A N4A 109.470 3.000 PMP C4A N4A HNA2 120.000 3.000 PMP C4A N4A HNA1 120.000 3.000 PMP HNA2 N4A HNA1 120.000 3.000 PMP C4 C3 O3 120.000 3.000 PMP C4 C3 C2 120.000 3.000 PMP O3 C3 C2 120.000 3.000 PMP C3 O3 HO3 109.470 3.000 PMP C3 C2 N1 120.000 3.000 PMP C3 C2 C2A 120.000 3.000 PMP N1 C2 C2A 120.000 3.000 PMP C2 N1 C6 120.000 3.000 PMP C2 C2A H2A3 109.470 3.000 PMP C2 C2A H2A2 109.470 3.000 PMP C2 C2A H2A1 109.470 3.000 PMP H2A3 C2A H2A2 109.470 3.000 PMP H2A3 C2A H2A1 109.470 3.000 PMP H2A2 C2A H2A1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PMP var_1 O1P P O2P HOP2 0.000 20.000 1 PMP var_2 O1P P O3P HOP3 0.000 20.000 1 PMP var_3 O1P P O4P C5A 118.705 20.000 1 PMP var_4 P O4P C5A C5 165.632 20.000 1 PMP var_5 O4P C5A C5 C4 53.358 20.000 2 PMP CONST_1 C5A C5 C6 N1 180.000 0.000 0 PMP CONST_2 C5A C5 C4 C3 180.000 0.000 0 PMP var_6 C5 C4 C4A N4A -111.106 20.000 2 PMP var_7 C4 C4A N4A HNA1 0.000 20.000 1 PMP CONST_3 C5 C4 C3 C2 0.000 0.000 0 PMP var_8 C4 C3 O3 HO3 0.000 20.000 1 PMP CONST_4 C4 C3 C2 C2A 180.000 0.000 0 PMP CONST_5 C3 C2 N1 C6 0.000 0.000 0 PMP var_9 C3 C2 C2A H2A1 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PMP plan-1 C3 0.020 PMP plan-1 C2 0.020 PMP plan-1 C2A 0.020 PMP plan-1 O3 0.020 PMP plan-1 C4 0.020 PMP plan-2 C4 0.020 PMP plan-2 C3 0.020 PMP plan-2 C4A 0.020 PMP plan-2 C5 0.020 PMP plan-3 C5 0.020 PMP plan-3 C4 0.020 PMP plan-3 C6 0.020 PMP plan-3 C5A 0.020 # data_comp_PYR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PYR O3 O O 0.000 PYR C2 C C 0.000 PYR C3 C CH3 0.000 PYR H33 H HCH3 0.000 PYR H32 H HCH3 0.000 PYR H31 H HCH3 0.000 PYR C1 C C 0.000 PYR O1 O O 0.000 PYR O2 O OH1 0.000 PYR HO2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PYR O3 n/a C2 START PYR C2 O3 C1 . PYR C3 C2 H31 . PYR H33 C3 . . PYR H32 C3 . . PYR H31 C3 . . PYR C1 C2 O2 . PYR O1 C1 . . PYR O2 C1 HO2 . PYR HO2 O2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PYR C2 O3 coval 1.310 0.020 PYR C3 C2 coval 1.500 0.020 PYR H33 C3 coval 1.090 0.020 PYR H32 C3 coval 1.090 0.020 PYR H31 C3 coval 1.090 0.020 PYR C1 C2 coval 1.390 0.020 PYR O1 C1 coval 1.310 0.020 PYR O2 C1 coval 1.310 0.020 PYR HO2 O2 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PYR O3 C2 C3 120.000 3.000 PYR O3 C2 C1 120.000 3.000 PYR C3 C2 C1 120.000 3.000 PYR C2 C3 H33 109.470 3.000 PYR C2 C3 H32 109.470 3.000 PYR C2 C3 H31 109.470 3.000 PYR H33 C3 H32 109.470 3.000 PYR H33 C3 H31 109.470 3.000 PYR H32 C3 H31 109.470 3.000 PYR C2 C1 O1 120.000 3.000 PYR C2 C1 O2 120.000 3.000 PYR O1 C1 O2 120.000 3.000 PYR C1 O2 HO2 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PYR var_1 O3 C2 C3 H31 -94.204 20.000 1 PYR var_2 O3 C2 C1 O2 18.597 20.000 1 PYR var_3 C2 C1 O2 HO2 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PYR plan-1 C1 0.020 PYR plan-1 O1 0.020 PYR plan-1 O2 0.020 PYR plan-1 C2 0.020 PYR plan-2 C2 0.020 PYR plan-2 C1 0.020 PYR plan-2 O3 0.020 PYR plan-2 C3 0.020 # data_comp_RET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RET O1 O O 0.000 RET C15 C C1 0.000 RET H15 H HC1 0.000 RET C14 C C1 0.000 RET H14 H HC1 0.000 RET C13 C C 0.000 RET C20 C CH3 0.000 RET H203 H HCH3 0.000 RET H202 H HCH3 0.000 RET H201 H HCH3 0.000 RET C12 C C1 0.000 RET H12 H HC1 0.000 RET C11 C C1 0.000 RET H11 H HC1 0.000 RET C10 C C1 0.000 RET H10 H HC1 0.000 RET C9 C C 0.000 RET C19 C CH3 0.000 RET H193 H HCH3 0.000 RET H192 H HCH3 0.000 RET H191 H HCH3 0.000 RET C8 C C1 0.000 RET H8 H HC1 0.000 RET C7 C C1 0.000 RET H7 H HC1 0.000 RET C6 C C 0.000 RET C5 C C 0.000 RET C18 C CH3 0.000 RET H183 H HCH3 0.000 RET H182 H HCH3 0.000 RET H181 H HCH3 0.000 RET C4 C CH2 0.000 RET H41 H HCH2 0.000 RET H42 H HCH2 0.000 RET C3 C CH2 0.000 RET H31 H HCH2 0.000 RET H32 H HCH2 0.000 RET C2 C CH2 0.000 RET H21 H HCH2 0.000 RET H22 H HCH2 0.000 RET C1 C CT 0.000 RET C17 C CH3 0.000 RET H173 H HCH3 0.000 RET H172 H HCH3 0.000 RET H171 H HCH3 0.000 RET C16 C CH3 0.000 RET H163 H HCH3 0.000 RET H162 H HCH3 0.000 RET H161 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RET O1 n/a C15 START RET C15 O1 C14 . RET H15 C15 . . RET C14 C15 C13 . RET H14 C14 . . RET C13 C14 C12 . RET C20 C13 H201 . RET H203 C20 . . RET H202 C20 . . RET H201 C20 . . RET C12 C13 C11 . RET H12 C12 . . RET C11 C12 C10 . RET H11 C11 . . RET C10 C11 C9 . RET H10 C10 . . RET C9 C10 C8 . RET C19 C9 H191 . RET H193 C19 . . RET H192 C19 . . RET H191 C19 . . RET C8 C9 C7 . RET H8 C8 . . RET C7 C8 C6 . RET H7 C7 . . RET C6 C7 C5 . RET C5 C6 C4 . RET C18 C5 H181 . RET H183 C18 . . RET H182 C18 . . RET H181 C18 . . RET C4 C5 C3 . RET H41 C4 . . RET H42 C4 . . RET C3 C4 C2 . RET H31 C3 . . RET H32 C3 . . RET C2 C3 C1 . RET H21 C2 . . RET H22 C2 . . RET C1 C2 C16 . RET C17 C1 H171 . RET H173 C17 . . RET H172 C17 . . RET H171 C17 . . RET C16 C1 H161 . RET H163 C16 . . RET H162 C16 . . RET H161 C16 . END RET C1 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd RET C15 O1 coval 1.230 0.020 RET H15 C15 coval 1.090 0.020 RET C14 C15 coval 1.500 0.020 RET H14 C14 coval 1.090 0.020 RET C13 C14 coval 1.340 0.020 RET C20 C13 coval 1.500 0.020 RET H203 C20 coval 1.090 0.020 RET H202 C20 coval 1.090 0.020 RET H201 C20 coval 1.090 0.020 RET C12 C13 coval 1.470 0.020 RET H12 C12 coval 1.090 0.020 RET C11 C12 coval 1.470 0.020 RET H11 C11 coval 1.090 0.020 RET C10 C11 coval 1.470 0.020 RET H10 C10 coval 1.090 0.020 RET C9 C10 coval 1.340 0.020 RET C19 C9 coval 1.500 0.020 RET H193 C19 coval 1.090 0.020 RET H192 C19 coval 1.090 0.020 RET H191 C19 coval 1.090 0.020 RET C8 C9 coval 1.470 0.020 RET H8 C8 coval 1.090 0.020 RET C7 C8 coval 1.340 0.020 RET H7 C7 coval 1.090 0.020 RET C6 C7 coval 1.470 0.020 RET C5 C6 coval 1.390 0.020 RET C18 C5 coval 1.500 0.020 RET H183 C18 coval 1.090 0.020 RET H182 C18 coval 1.090 0.020 RET H181 C18 coval 1.090 0.020 RET C4 C5 coval 1.510 0.020 RET H41 C4 coval 1.090 0.020 RET H42 C4 coval 1.090 0.020 RET C3 C4 coval 1.524 0.020 RET H31 C3 coval 1.090 0.020 RET H32 C3 coval 1.090 0.020 RET C2 C3 coval 1.524 0.020 RET H21 C2 coval 1.090 0.020 RET H22 C2 coval 1.090 0.020 RET C1 C2 coval 1.524 0.020 RET C1 C6 coval 1.520 0.020 RET C17 C1 coval 1.524 0.020 RET H173 C17 coval 1.090 0.020 RET H172 C17 coval 1.090 0.020 RET H171 C17 coval 1.090 0.020 RET C16 C1 coval 1.524 0.020 RET H163 C16 coval 1.090 0.020 RET H162 C16 coval 1.090 0.020 RET H161 C16 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd RET O1 C15 H15 123.000 3.000 RET O1 C15 C14 120.000 3.000 RET H15 C15 C14 120.000 3.000 RET C15 C14 H14 120.000 3.000 RET C15 C14 C13 120.000 3.000 RET H14 C14 C13 120.000 3.000 RET C14 C13 C20 120.000 3.000 RET C14 C13 C12 120.000 3.000 RET C20 C13 C12 120.000 3.000 RET C13 C20 H203 109.470 3.000 RET C13 C20 H202 109.470 3.000 RET C13 C20 H201 109.470 3.000 RET H203 C20 H202 109.470 3.000 RET H203 C20 H201 109.470 3.000 RET H202 C20 H201 109.470 3.000 RET C13 C12 H12 120.000 3.000 RET C13 C12 C11 120.000 3.000 RET H12 C12 C11 120.000 3.000 RET C12 C11 H11 120.000 3.000 RET C12 C11 C10 120.000 3.000 RET H11 C11 C10 120.000 3.000 RET C11 C10 H10 120.000 3.000 RET C11 C10 C9 120.000 3.000 RET H10 C10 C9 120.000 3.000 RET C10 C9 C19 120.000 3.000 RET C10 C9 C8 120.000 3.000 RET C19 C9 C8 120.000 3.000 RET C9 C19 H193 109.470 3.000 RET C9 C19 H192 109.470 3.000 RET C9 C19 H191 109.470 3.000 RET H193 C19 H192 109.470 3.000 RET H193 C19 H191 109.470 3.000 RET H192 C19 H191 109.470 3.000 RET C9 C8 H8 120.000 3.000 RET C9 C8 C7 120.000 3.000 RET H8 C8 C7 120.000 3.000 RET C8 C7 H7 120.000 3.000 RET C8 C7 C6 120.000 3.000 RET H7 C7 C6 120.000 3.000 RET C7 C6 C5 120.000 3.000 RET C7 C6 C1 120.000 3.000 RET C5 C6 C1 120.000 3.000 RET C6 C5 C18 120.000 3.000 RET C6 C5 C4 120.000 3.000 RET C18 C5 C4 120.000 3.000 RET C5 C18 H183 109.470 3.000 RET C5 C18 H182 109.470 3.000 RET C5 C18 H181 109.470 3.000 RET H183 C18 H182 109.470 3.000 RET H183 C18 H181 109.470 3.000 RET H182 C18 H181 109.470 3.000 RET C5 C4 H41 109.470 3.000 RET C5 C4 H42 109.470 3.000 RET C5 C4 C3 109.470 3.000 RET H41 C4 H42 107.900 3.000 RET H41 C4 C3 109.470 3.000 RET H42 C4 C3 109.470 3.000 RET C4 C3 H31 109.470 3.000 RET C4 C3 H32 109.470 3.000 RET C4 C3 C2 111.000 3.000 RET H31 C3 H32 107.900 3.000 RET H31 C3 C2 109.470 3.000 RET H32 C3 C2 109.470 3.000 RET C3 C2 H21 109.470 3.000 RET C3 C2 H22 109.470 3.000 RET C3 C2 C1 111.000 3.000 RET H21 C2 H22 107.900 3.000 RET H21 C2 C1 109.470 3.000 RET H22 C2 C1 109.470 3.000 RET C2 C1 C17 111.000 3.000 RET C2 C1 C16 111.000 3.000 RET C2 C1 C6 109.470 3.000 RET C17 C1 C16 111.000 3.000 RET C17 C1 C6 109.470 3.000 RET C16 C1 C6 109.470 3.000 RET C1 C17 H173 109.470 3.000 RET C1 C17 H172 109.470 3.000 RET C1 C17 H171 109.470 3.000 RET H173 C17 H172 109.470 3.000 RET H173 C17 H171 109.470 3.000 RET H172 C17 H171 109.470 3.000 RET C1 C16 H163 109.470 3.000 RET C1 C16 H162 109.470 3.000 RET C1 C16 H161 109.470 3.000 RET H163 C16 H162 109.470 3.000 RET H163 C16 H161 109.470 3.000 RET H162 C16 H161 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period RET var_1 O1 C15 C14 C13 0.000 20.000 1 RET var_2 C15 C14 C13 C12 180.000 20.000 1 RET var_3 C14 C13 C20 H201 0.000 20.000 1 RET var_4 C14 C13 C12 C11 180.000 20.000 1 RET var_5 C13 C12 C11 C10 180.000 20.000 1 RET var_6 C12 C11 C10 C9 180.000 20.000 1 RET var_7 C11 C10 C9 C8 180.000 20.000 1 RET var_8 C10 C9 C19 H191 0.000 20.000 1 RET var_9 C10 C9 C8 C7 180.000 20.000 1 RET var_10 C9 C8 C7 C6 180.000 20.000 1 RET var_11 C8 C7 C6 C5 180.000 20.000 1 RET var_12 C8 C7 C6 C1 0.000 20.000 1 RET var_13 C7 C6 C5 C4 180.000 20.000 1 RET var_14 C6 C5 C18 H181 0.000 20.000 1 RET var_15 C6 C5 C4 C3 -12.477 20.000 3 RET var_16 C5 C4 C3 C2 42.137 20.000 3 RET var_17 C4 C3 C2 C1 -60.431 20.000 3 RET var_18 C3 C2 C1 C16 168.752 20.000 1 RET var_19 C3 C2 C1 C6 46.492 20.000 1 RET var_20 C2 C1 C17 H171 0.000 20.000 1 RET var_21 C2 C1 C16 H161 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd RET plan-1 C5 0.020 RET plan-1 C4 0.020 RET plan-1 C6 0.020 RET plan-1 C18 0.020 RET plan-2 C6 0.020 RET plan-2 C1 0.020 RET plan-2 C5 0.020 RET plan-2 C7 0.020 RET plan-3 C9 0.020 RET plan-3 C8 0.020 RET plan-3 C10 0.020 RET plan-3 C19 0.020 RET plan-4 C13 0.020 RET plan-4 C12 0.020 RET plan-4 C14 0.020 RET plan-4 C20 0.020 # data_comp_SOR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SOR O6 O OH1 0.000 SOR HO6 H HOH1 0.000 SOR C6 C CH2 0.000 SOR H61 H HCH2 0.000 SOR H62 H HCH2 0.000 SOR C5 C CH1 0.000 SOR H5 H HCH1 0.000 SOR O5 O OH1 0.000 SOR HO5 H HOH1 0.000 SOR C4 C CH1 0.000 SOR H4 H HCH1 0.000 SOR O4 O OH1 0.000 SOR HO4 H HOH1 0.000 SOR C3 C CH1 0.000 SOR H3 H HCH1 0.000 SOR O3 O OH1 0.000 SOR HO3 H HOH1 0.000 SOR C2 C CH1 0.000 SOR H2 H HCH1 0.000 SOR O2 O OH1 0.000 SOR HO2 H HOH1 0.000 SOR C1 C CH2 0.000 SOR H11 H HCH2 0.000 SOR H12 H HCH2 0.000 SOR O1 O OH1 0.000 SOR HO1 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SOR O6 n/a C6 START SOR HO6 O6 . . SOR C6 O6 C5 . SOR H61 C6 . . SOR H62 C6 . . SOR C5 C6 C4 . SOR H5 C5 . . SOR O5 C5 HO5 . SOR HO5 O5 . . SOR C4 C5 C3 . SOR H4 C4 . . SOR O4 C4 HO4 . SOR HO4 O4 . . SOR C3 C4 C2 . SOR H3 C3 . . SOR O3 C3 HO3 . SOR HO3 O3 . . SOR C2 C3 C1 . SOR H2 C2 . . SOR O2 C2 HO2 . SOR HO2 O2 . . SOR C1 C2 O1 . SOR H11 C1 . . SOR H12 C1 . . SOR O1 C1 HO1 . SOR HO1 O1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SOR HO6 O6 coval 0.980 0.020 SOR C6 O6 coval 1.410 0.020 SOR H61 C6 coval 1.090 0.020 SOR H62 C6 coval 1.090 0.020 SOR C5 C6 coval 1.524 0.020 SOR H5 C5 coval 1.090 0.020 SOR O5 C5 coval 1.410 0.020 SOR HO5 O5 coval 0.980 0.020 SOR C4 C5 coval 1.524 0.020 SOR H4 C4 coval 1.090 0.020 SOR O4 C4 coval 1.410 0.020 SOR HO4 O4 coval 0.980 0.020 SOR C3 C4 coval 1.524 0.020 SOR H3 C3 coval 1.090 0.020 SOR O3 C3 coval 1.410 0.020 SOR HO3 O3 coval 0.980 0.020 SOR C2 C3 coval 1.524 0.020 SOR H2 C2 coval 1.090 0.020 SOR O2 C2 coval 1.410 0.020 SOR HO2 O2 coval 0.980 0.020 SOR C1 C2 coval 1.524 0.020 SOR H11 C1 coval 1.090 0.020 SOR H12 C1 coval 1.090 0.020 SOR O1 C1 coval 1.410 0.020 SOR HO1 O1 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SOR HO6 O6 C6 109.470 3.000 SOR O6 C6 H61 109.470 3.000 SOR O6 C6 H62 109.470 3.000 SOR O6 C6 C5 109.470 3.000 SOR H61 C6 H62 107.900 3.000 SOR H61 C6 C5 109.470 3.000 SOR H62 C6 C5 109.470 3.000 SOR C6 C5 H5 108.340 3.000 SOR C6 C5 O5 109.470 3.000 SOR C6 C5 C4 111.000 3.000 SOR H5 C5 O5 109.470 3.000 SOR H5 C5 C4 108.340 3.000 SOR O5 C5 C4 109.470 3.000 SOR C5 O5 HO5 109.470 3.000 SOR C5 C4 H4 108.340 3.000 SOR C5 C4 O4 109.470 3.000 SOR C5 C4 C3 111.000 3.000 SOR H4 C4 O4 109.470 3.000 SOR H4 C4 C3 108.340 3.000 SOR O4 C4 C3 109.470 3.000 SOR C4 O4 HO4 109.470 3.000 SOR C4 C3 H3 108.340 3.000 SOR C4 C3 O3 109.470 3.000 SOR C4 C3 C2 111.000 3.000 SOR H3 C3 O3 109.470 3.000 SOR H3 C3 C2 108.340 3.000 SOR O3 C3 C2 109.470 3.000 SOR C3 O3 HO3 109.470 3.000 SOR C3 C2 H2 108.340 3.000 SOR C3 C2 O2 109.470 3.000 SOR C3 C2 C1 111.000 3.000 SOR H2 C2 O2 109.470 3.000 SOR H2 C2 C1 108.340 3.000 SOR O2 C2 C1 109.470 3.000 SOR C2 O2 HO2 109.470 3.000 SOR C2 C1 H11 109.470 3.000 SOR C2 C1 H12 109.470 3.000 SOR C2 C1 O1 109.470 3.000 SOR H11 C1 H12 107.900 3.000 SOR H11 C1 O1 109.470 3.000 SOR H12 C1 O1 109.470 3.000 SOR C1 O1 HO1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SOR var_1 O6 C6 C5 C4 -68.947 20.000 3 SOR var_2 C6 C5 O5 HO5 0.000 20.000 1 SOR var_3 C6 C5 C4 C3 175.381 20.000 3 SOR var_4 C5 C4 O4 HO4 0.000 20.000 1 SOR var_5 C5 C4 C3 C2 160.090 20.000 3 SOR var_6 C4 C3 O3 HO3 0.000 20.000 1 SOR var_7 C4 C3 C2 C1 -164.487 20.000 3 SOR var_8 C3 C2 O2 HO2 0.000 20.000 1 SOR var_9 C3 C2 C1 O1 -162.357 20.000 3 SOR var_10 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign SOR chir_01 C2 C1 C3 O2 negativ SOR chir_02 C3 C2 C4 O3 positiv SOR chir_03 C4 C3 C5 O4 negativ SOR chir_04 C5 C4 C6 O5 negativ # data_comp_SPH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPH O3 O OH1 0.000 SPH HO3 H HOH1 0.000 SPH C3 C CH1 0.000 SPH H3 H HCH1 0.000 SPH C2 C CH1 0.000 SPH H2 H HCH1 0.000 SPH N2 N NH2 0.000 SPH HN22 H HNH2 0.000 SPH HN21 H HNH2 0.000 SPH C1 C CH2 0.000 SPH H11 H HCH2 0.000 SPH H12 H HCH2 0.000 SPH O1 O OH1 0.000 SPH HO1 H HOH1 0.000 SPH C4 C C1 0.000 SPH H4 H HC1 0.000 SPH C5 C C1 0.000 SPH H5 H HC1 0.000 SPH C6 C CH2 0.000 SPH H61 H HCH2 0.000 SPH H62 H HCH2 0.000 SPH C7 C CH2 0.000 SPH H71 H HCH2 0.000 SPH H72 H HCH2 0.000 SPH C8 C CH2 0.000 SPH H81 H HCH2 0.000 SPH H82 H HCH2 0.000 SPH C9 C CH2 0.000 SPH H91 H HCH2 0.000 SPH H92 H HCH2 0.000 SPH C10 C CH2 0.000 SPH H101 H HCH2 0.000 SPH H102 H HCH2 0.000 SPH C11 C CH2 0.000 SPH H111 H HCH2 0.000 SPH H112 H HCH2 0.000 SPH C12 C CH2 0.000 SPH H121 H HCH2 0.000 SPH H122 H HCH2 0.000 SPH C13 C CH2 0.000 SPH H131 H HCH2 0.000 SPH H132 H HCH2 0.000 SPH C14 C CH2 0.000 SPH H141 H HCH2 0.000 SPH H142 H HCH2 0.000 SPH C15 C CH2 0.000 SPH H151 H HCH2 0.000 SPH H152 H HCH2 0.000 SPH C16 C CH2 0.000 SPH H161 H HCH2 0.000 SPH H162 H HCH2 0.000 SPH C17 C CH2 0.000 SPH H171 H HCH2 0.000 SPH H172 H HCH2 0.000 SPH C18 C CH3 0.000 SPH H183 H HCH3 0.000 SPH H182 H HCH3 0.000 SPH H181 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SPH O3 n/a C3 START SPH HO3 O3 . . SPH C3 O3 C4 . SPH H3 C3 . . SPH C2 C3 C1 . SPH H2 C2 . . SPH N2 C2 HN21 . SPH HN22 N2 . . SPH HN21 N2 . . SPH C1 C2 O1 . SPH H11 C1 . . SPH H12 C1 . . SPH O1 C1 HO1 . SPH HO1 O1 . . SPH C4 C3 C5 . SPH H4 C4 . . SPH C5 C4 C6 . SPH H5 C5 . . SPH C6 C5 C7 . SPH H61 C6 . . SPH H62 C6 . . SPH C7 C6 C8 . SPH H71 C7 . . SPH H72 C7 . . SPH C8 C7 C9 . SPH H81 C8 . . SPH H82 C8 . . SPH C9 C8 C10 . SPH H91 C9 . . SPH H92 C9 . . SPH C10 C9 C11 . SPH H101 C10 . . SPH H102 C10 . . SPH C11 C10 C12 . SPH H111 C11 . . SPH H112 C11 . . SPH C12 C11 C13 . SPH H121 C12 . . SPH H122 C12 . . SPH C13 C12 C14 . SPH H131 C13 . . SPH H132 C13 . . SPH C14 C13 C15 . SPH H141 C14 . . SPH H142 C14 . . SPH C15 C14 C16 . SPH H151 C15 . . SPH H152 C15 . . SPH C16 C15 C17 . SPH H161 C16 . . SPH H162 C16 . . SPH C17 C16 C18 . SPH H171 C17 . . SPH H172 C17 . . SPH C18 C17 H181 . SPH H183 C18 . . SPH H182 C18 . . SPH H181 C18 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SPH HO3 O3 coval 0.980 0.020 SPH C3 O3 coval 1.410 0.020 SPH H3 C3 coval 1.090 0.020 SPH C2 C3 coval 1.524 0.020 SPH H2 C2 coval 1.090 0.020 SPH N2 C2 coval 1.450 0.020 SPH HN22 N2 coval 1.015 0.020 SPH HN21 N2 coval 1.015 0.020 SPH C1 C2 coval 1.524 0.020 SPH H11 C1 coval 1.090 0.020 SPH H12 C1 coval 1.090 0.020 SPH O1 C1 coval 1.410 0.020 SPH HO1 O1 coval 0.980 0.020 SPH C4 C3 coval 1.500 0.020 SPH H4 C4 coval 1.090 0.020 SPH C5 C4 coval 1.470 0.020 SPH H5 C5 coval 1.090 0.020 SPH C6 C5 coval 1.510 0.020 SPH H61 C6 coval 1.090 0.020 SPH H62 C6 coval 1.090 0.020 SPH C7 C6 coval 1.524 0.020 SPH H71 C7 coval 1.090 0.020 SPH H72 C7 coval 1.090 0.020 SPH C8 C7 coval 1.524 0.020 SPH H81 C8 coval 1.090 0.020 SPH H82 C8 coval 1.090 0.020 SPH C9 C8 coval 1.524 0.020 SPH H91 C9 coval 1.090 0.020 SPH H92 C9 coval 1.090 0.020 SPH C10 C9 coval 1.524 0.020 SPH H101 C10 coval 1.090 0.020 SPH H102 C10 coval 1.090 0.020 SPH C11 C10 coval 1.524 0.020 SPH H111 C11 coval 1.090 0.020 SPH H112 C11 coval 1.090 0.020 SPH C12 C11 coval 1.524 0.020 SPH H121 C12 coval 1.090 0.020 SPH H122 C12 coval 1.090 0.020 SPH C13 C12 coval 1.524 0.020 SPH H131 C13 coval 1.090 0.020 SPH H132 C13 coval 1.090 0.020 SPH C14 C13 coval 1.524 0.020 SPH H141 C14 coval 1.090 0.020 SPH H142 C14 coval 1.090 0.020 SPH C15 C14 coval 1.524 0.020 SPH H151 C15 coval 1.090 0.020 SPH H152 C15 coval 1.090 0.020 SPH C16 C15 coval 1.524 0.020 SPH H161 C16 coval 1.090 0.020 SPH H162 C16 coval 1.090 0.020 SPH C17 C16 coval 1.524 0.020 SPH H171 C17 coval 1.090 0.020 SPH H172 C17 coval 1.090 0.020 SPH C18 C17 coval 1.524 0.020 SPH H183 C18 coval 1.090 0.020 SPH H182 C18 coval 1.090 0.020 SPH H181 C18 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SPH HO3 O3 C3 109.470 3.000 SPH O3 C3 H3 109.470 3.000 SPH O3 C3 C2 109.470 3.000 SPH O3 C3 C4 109.470 3.000 SPH H3 C3 C2 108.340 3.000 SPH H3 C3 C4 108.810 3.000 SPH C2 C3 C4 109.470 3.000 SPH C3 C2 H2 108.340 3.000 SPH C3 C2 N2 109.470 3.000 SPH C3 C2 C1 111.000 3.000 SPH H2 C2 N2 109.470 3.000 SPH H2 C2 C1 108.340 3.000 SPH N2 C2 C1 109.470 3.000 SPH C2 N2 HN22 120.000 3.000 SPH C2 N2 HN21 120.000 3.000 SPH HN22 N2 HN21 120.000 3.000 SPH C2 C1 H11 109.470 3.000 SPH C2 C1 H12 109.470 3.000 SPH C2 C1 O1 109.470 3.000 SPH H11 C1 H12 107.900 3.000 SPH H11 C1 O1 109.470 3.000 SPH H12 C1 O1 109.470 3.000 SPH C1 O1 HO1 109.470 3.000 SPH C3 C4 H4 120.000 3.000 SPH C3 C4 C5 120.000 3.000 SPH H4 C4 C5 120.000 3.000 SPH C4 C5 H5 120.000 3.000 SPH C4 C5 C6 120.000 3.000 SPH H5 C5 C6 120.000 3.000 SPH C5 C6 H61 109.470 3.000 SPH C5 C6 H62 109.470 3.000 SPH C5 C6 C7 109.470 3.000 SPH H61 C6 H62 107.900 3.000 SPH H61 C6 C7 109.470 3.000 SPH H62 C6 C7 109.470 3.000 SPH C6 C7 H71 109.470 3.000 SPH C6 C7 H72 109.470 3.000 SPH C6 C7 C8 111.000 3.000 SPH H71 C7 H72 107.900 3.000 SPH H71 C7 C8 109.470 3.000 SPH H72 C7 C8 109.470 3.000 SPH C7 C8 H81 109.470 3.000 SPH C7 C8 H82 109.470 3.000 SPH C7 C8 C9 111.000 3.000 SPH H81 C8 H82 107.900 3.000 SPH H81 C8 C9 109.470 3.000 SPH H82 C8 C9 109.470 3.000 SPH C8 C9 H91 109.470 3.000 SPH C8 C9 H92 109.470 3.000 SPH C8 C9 C10 111.000 3.000 SPH H91 C9 H92 107.900 3.000 SPH H91 C9 C10 109.470 3.000 SPH H92 C9 C10 109.470 3.000 SPH C9 C10 H101 109.470 3.000 SPH C9 C10 H102 109.470 3.000 SPH C9 C10 C11 111.000 3.000 SPH H101 C10 H102 107.900 3.000 SPH H101 C10 C11 109.470 3.000 SPH H102 C10 C11 109.470 3.000 SPH C10 C11 H111 109.470 3.000 SPH C10 C11 H112 109.470 3.000 SPH C10 C11 C12 111.000 3.000 SPH H111 C11 H112 107.900 3.000 SPH H111 C11 C12 109.470 3.000 SPH H112 C11 C12 109.470 3.000 SPH C11 C12 H121 109.470 3.000 SPH C11 C12 H122 109.470 3.000 SPH C11 C12 C13 111.000 3.000 SPH H121 C12 H122 107.900 3.000 SPH H121 C12 C13 109.470 3.000 SPH H122 C12 C13 109.470 3.000 SPH C12 C13 H131 109.470 3.000 SPH C12 C13 H132 109.470 3.000 SPH C12 C13 C14 111.000 3.000 SPH H131 C13 H132 107.900 3.000 SPH H131 C13 C14 109.470 3.000 SPH H132 C13 C14 109.470 3.000 SPH C13 C14 H141 109.470 3.000 SPH C13 C14 H142 109.470 3.000 SPH C13 C14 C15 111.000 3.000 SPH H141 C14 H142 107.900 3.000 SPH H141 C14 C15 109.470 3.000 SPH H142 C14 C15 109.470 3.000 SPH C14 C15 H151 109.470 3.000 SPH C14 C15 H152 109.470 3.000 SPH C14 C15 C16 111.000 3.000 SPH H151 C15 H152 107.900 3.000 SPH H151 C15 C16 109.470 3.000 SPH H152 C15 C16 109.470 3.000 SPH C15 C16 H161 109.470 3.000 SPH C15 C16 H162 109.470 3.000 SPH C15 C16 C17 111.000 3.000 SPH H161 C16 H162 107.900 3.000 SPH H161 C16 C17 109.470 3.000 SPH H162 C16 C17 109.470 3.000 SPH C16 C17 H171 109.470 3.000 SPH C16 C17 H172 109.470 3.000 SPH C16 C17 C18 111.000 3.000 SPH H171 C17 H172 107.900 3.000 SPH H171 C17 C18 109.470 3.000 SPH H172 C17 C18 109.470 3.000 SPH C17 C18 H183 109.470 3.000 SPH C17 C18 H182 109.470 3.000 SPH C17 C18 H181 109.470 3.000 SPH H183 C18 H182 109.470 3.000 SPH H183 C18 H181 109.470 3.000 SPH H182 C18 H181 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SPH var_1 O3 C3 C2 C1 30.044 20.000 3 SPH var_2 C3 C2 N2 HN21 0.000 20.000 1 SPH var_3 C3 C2 C1 O1 131.945 20.000 3 SPH var_4 C2 C1 O1 HO1 0.000 20.000 1 SPH var_5 O3 C3 C4 C5 68.940 20.000 1 SPH var_6 C3 C4 C5 C6 169.513 20.000 1 SPH var_7 C4 C5 C6 C7 -56.810 20.000 1 SPH var_8 C5 C6 C7 C8 168.390 20.000 3 SPH var_9 C6 C7 C8 C9 171.475 20.000 3 SPH var_10 C7 C8 C9 C10 -149.031 20.000 3 SPH var_11 C8 C9 C10 C11 177.914 20.000 3 SPH var_12 C9 C10 C11 C12 163.034 20.000 3 SPH var_13 C10 C11 C12 C13 80.662 20.000 3 SPH var_14 C11 C12 C13 C14 142.046 20.000 3 SPH var_15 C12 C13 C14 C15 164.850 20.000 3 SPH var_16 C13 C14 C15 C16 -171.032 20.000 3 SPH var_17 C14 C15 C16 C17 -161.166 20.000 3 SPH var_18 C15 C16 C17 C18 174.166 20.000 3 SPH var_19 C16 C17 C18 H181 60.000 20.000 1 # data_comp_SPM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SPM N14 N NH2 0.000 SPM HN41 H HNH2 0.000 SPM HN42 H HNH2 0.000 SPM C13 C CH2 0.000 SPM H131 H HCH2 0.000 SPM H132 H HCH2 0.000 SPM C12 C CH2 0.000 SPM H121 H HCH2 0.000 SPM H122 H HCH2 0.000 SPM C11 C CH2 0.000 SPM H111 H HCH2 0.000 SPM H112 H HCH2 0.000 SPM N10 N NH1 0.000 SPM HN0 H HNH1 0.000 SPM C9 C CH2 0.000 SPM H91 H HCH2 0.000 SPM H92 H HCH2 0.000 SPM C8 C CH2 0.000 SPM H81 H HCH2 0.000 SPM H82 H HCH2 0.000 SPM C7 C CH2 0.000 SPM H71 H HCH2 0.000 SPM H72 H HCH2 0.000 SPM C6 C CH2 0.000 SPM H61 H HCH2 0.000 SPM H62 H HCH2 0.000 SPM N5 N NH1 0.000 SPM HN5 H HNH1 0.000 SPM C4 C CH2 0.000 SPM H41 H HCH2 0.000 SPM H42 H HCH2 0.000 SPM C3 C CH2 0.000 SPM H31 H HCH2 0.000 SPM H32 H HCH2 0.000 SPM C2 C CH2 0.000 SPM H21 H HCH2 0.000 SPM H22 H HCH2 0.000 SPM N1 N NH2 0.000 SPM HN12 H HNH2 0.000 SPM HN11 H HNH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SPM N14 n/a C13 START SPM HN41 N14 . . SPM HN42 N14 . . SPM C13 N14 C12 . SPM H131 C13 . . SPM H132 C13 . . SPM C12 C13 C11 . SPM H121 C12 . . SPM H122 C12 . . SPM C11 C12 N10 . SPM H111 C11 . . SPM H112 C11 . . SPM N10 C11 C9 . SPM HN0 N10 . . SPM C9 N10 C8 . SPM H91 C9 . . SPM H92 C9 . . SPM C8 C9 C7 . SPM H81 C8 . . SPM H82 C8 . . SPM C7 C8 C6 . SPM H71 C7 . . SPM H72 C7 . . SPM C6 C7 N5 . SPM H61 C6 . . SPM H62 C6 . . SPM N5 C6 C4 . SPM HN5 N5 . . SPM C4 N5 C3 . SPM H41 C4 . . SPM H42 C4 . . SPM C3 C4 C2 . SPM H31 C3 . . SPM H32 C3 . . SPM C2 C3 N1 . SPM H21 C2 . . SPM H22 C2 . . SPM N1 C2 HN11 . SPM HN12 N1 . . SPM HN11 N1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SPM HN41 N14 coval 1.015 0.020 SPM HN42 N14 coval 1.015 0.020 SPM C13 N14 coval 1.450 0.020 SPM H131 C13 coval 1.090 0.020 SPM H132 C13 coval 1.090 0.020 SPM C12 C13 coval 1.524 0.020 SPM H121 C12 coval 1.090 0.020 SPM H122 C12 coval 1.090 0.020 SPM C11 C12 coval 1.524 0.020 SPM H111 C11 coval 1.090 0.020 SPM H112 C11 coval 1.090 0.020 SPM N10 C11 coval 1.450 0.020 SPM HN0 N10 coval 1.010 0.020 SPM C9 N10 coval 1.450 0.020 SPM H91 C9 coval 1.090 0.020 SPM H92 C9 coval 1.090 0.020 SPM C8 C9 coval 1.524 0.020 SPM H81 C8 coval 1.090 0.020 SPM H82 C8 coval 1.090 0.020 SPM C7 C8 coval 1.524 0.020 SPM H71 C7 coval 1.090 0.020 SPM H72 C7 coval 1.090 0.020 SPM C6 C7 coval 1.524 0.020 SPM H61 C6 coval 1.090 0.020 SPM H62 C6 coval 1.090 0.020 SPM N5 C6 coval 1.450 0.020 SPM HN5 N5 coval 1.010 0.020 SPM C4 N5 coval 1.450 0.020 SPM H41 C4 coval 1.090 0.020 SPM H42 C4 coval 1.090 0.020 SPM C3 C4 coval 1.524 0.020 SPM H31 C3 coval 1.090 0.020 SPM H32 C3 coval 1.090 0.020 SPM C2 C3 coval 1.524 0.020 SPM H21 C2 coval 1.090 0.020 SPM H22 C2 coval 1.090 0.020 SPM N1 C2 coval 1.450 0.020 SPM HN12 N1 coval 1.015 0.020 SPM HN11 N1 coval 1.015 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SPM HN41 N14 HN42 120.000 3.000 SPM HN41 N14 C13 120.000 3.000 SPM HN42 N14 C13 120.000 3.000 SPM N14 C13 H131 109.470 3.000 SPM N14 C13 H132 109.470 3.000 SPM N14 C13 C12 109.470 3.000 SPM H131 C13 H132 107.900 3.000 SPM H131 C13 C12 109.470 3.000 SPM H132 C13 C12 109.470 3.000 SPM C13 C12 H121 109.470 3.000 SPM C13 C12 H122 109.470 3.000 SPM C13 C12 C11 111.000 3.000 SPM H121 C12 H122 107.900 3.000 SPM H121 C12 C11 109.470 3.000 SPM H122 C12 C11 109.470 3.000 SPM C12 C11 H111 109.470 3.000 SPM C12 C11 H112 109.470 3.000 SPM C12 C11 N10 112.000 3.000 SPM H111 C11 H112 107.900 3.000 SPM H111 C11 N10 109.470 3.000 SPM H112 C11 N10 109.470 3.000 SPM C11 N10 HN0 118.500 3.000 SPM C11 N10 C9 120.000 3.000 SPM HN0 N10 C9 118.500 3.000 SPM N10 C9 H91 109.470 3.000 SPM N10 C9 H92 109.470 3.000 SPM N10 C9 C8 112.000 3.000 SPM H91 C9 H92 107.900 3.000 SPM H91 C9 C8 109.470 3.000 SPM H92 C9 C8 109.470 3.000 SPM C9 C8 H81 109.470 3.000 SPM C9 C8 H82 109.470 3.000 SPM C9 C8 C7 111.000 3.000 SPM H81 C8 H82 107.900 3.000 SPM H81 C8 C7 109.470 3.000 SPM H82 C8 C7 109.470 3.000 SPM C8 C7 H71 109.470 3.000 SPM C8 C7 H72 109.470 3.000 SPM C8 C7 C6 111.000 3.000 SPM H71 C7 H72 107.900 3.000 SPM H71 C7 C6 109.470 3.000 SPM H72 C7 C6 109.470 3.000 SPM C7 C6 H61 109.470 3.000 SPM C7 C6 H62 109.470 3.000 SPM C7 C6 N5 112.000 3.000 SPM H61 C6 H62 107.900 3.000 SPM H61 C6 N5 109.470 3.000 SPM H62 C6 N5 109.470 3.000 SPM C6 N5 HN5 118.500 3.000 SPM C6 N5 C4 120.000 3.000 SPM HN5 N5 C4 118.500 3.000 SPM N5 C4 H41 109.470 3.000 SPM N5 C4 H42 109.470 3.000 SPM N5 C4 C3 112.000 3.000 SPM H41 C4 H42 107.900 3.000 SPM H41 C4 C3 109.470 3.000 SPM H42 C4 C3 109.470 3.000 SPM C4 C3 H31 109.470 3.000 SPM C4 C3 H32 109.470 3.000 SPM C4 C3 C2 111.000 3.000 SPM H31 C3 H32 107.900 3.000 SPM H31 C3 C2 109.470 3.000 SPM H32 C3 C2 109.470 3.000 SPM C3 C2 H21 109.470 3.000 SPM C3 C2 H22 109.470 3.000 SPM C3 C2 N1 109.470 3.000 SPM H21 C2 H22 107.900 3.000 SPM H21 C2 N1 109.470 3.000 SPM H22 C2 N1 109.470 3.000 SPM C2 N1 HN12 120.000 3.000 SPM C2 N1 HN11 120.000 3.000 SPM HN12 N1 HN11 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SPM var_1 N14 C13 C12 C11 176.364 20.000 3 SPM var_2 C13 C12 C11 N10 168.320 20.000 3 SPM var_3 C12 C11 N10 C9 -151.329 20.000 3 SPM var_4 C11 N10 C9 C8 -144.928 20.000 3 SPM var_5 N10 C9 C8 C7 178.132 20.000 3 SPM var_6 C9 C8 C7 C6 -165.845 20.000 3 SPM var_7 C8 C7 C6 N5 -50.142 20.000 3 SPM var_8 C7 C6 N5 C4 -146.365 20.000 3 SPM var_9 C6 N5 C4 C3 -165.322 20.000 3 SPM var_10 N5 C4 C3 C2 -169.845 20.000 3 SPM var_11 C4 C3 C2 N1 179.763 20.000 3 SPM var_12 C3 C2 N1 HN11 0.000 20.000 1 # data_comp_THP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THP O4 O O 0.000 THP C4 C CR6 0.000 THP C5 C CR6 0.000 THP C6 C CR16 0.000 THP H6 H HCR6 0.000 THP C5A C CH3 0.000 THP H53 H HCH3 0.000 THP H52 H HCH3 0.000 THP H51 H HCH3 0.000 THP N3 N NR16 0.000 THP H3 H HNR6 0.000 THP C2 C CR6 0.000 THP O2 O O 0.000 THP N1 N NR6 0.000 THP C1* C CH1 0.000 THP H1* H HCH1 0.000 THP C2* C CH2 0.000 THP H2*1 H HCH2 0.000 THP H2*2 H HCH2 0.000 THP C3* C C 0.000 THP O3* O O2 0.000 THP P1 P P 0.000 THP O3P O OH1 0.000 THP HOP3 H HOH1 0.000 THP O2P O OH1 0.000 THP HOP2 H HOH1 0.000 THP O1P O OP 0.000 THP O4* O O2 0.000 THP C4* C CH1 0.000 THP H4* H HCH1 0.000 THP C5* C CH2 0.000 THP H5*1 H HCH2 0.000 THP H5*2 H HCH2 0.000 THP O5* O O2 0.000 THP P2 P P 0.000 THP O4P O OP 0.000 THP O6P O OH1 0.000 THP HOP6 H HOH1 0.000 THP O5P O OH1 0.000 THP HOP5 H HOH1 0.000 THP H3* H HHOH 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type THP O4 n/a C4 START THP C4 O4 N3 . THP C5 C4 C5A . THP C6 C5 H6 . THP H6 C6 . . THP C5A C5 H51 . THP H53 C5A . . THP H52 C5A . . THP H51 C5A . . THP N3 C4 C2 . THP H3 N3 . . THP C2 N3 N1 . THP O2 C2 . . THP N1 C2 C1* . THP C1* N1 O4* . THP H1* C1* . . THP C2* C1* C3* . THP H2*1 C2* . . THP H2*2 C2* . . THP C3* C2* O3* . THP O3* C3* P1 . THP P1 O3* O1P . THP O3P P1 HOP3 . THP HOP3 O3P . . THP O2P P1 HOP2 . THP HOP2 O2P . . THP O1P P1 . . THP O4* C1* C4* . THP C4* O4* C5* . THP H4* C4* . . THP C5* C4* O5* . THP H5*1 C5* . . THP H5*2 C5* . . THP O5* C5* P2 . THP P2 O5* O5P . THP O4P P2 . . THP O6P P2 HOP6 . THP HOP6 O6P . . THP O5P P2 HOP5 . THP HOP5 O5P H3* . THP H3* HOP5 . END THP C4* C3* . ADD THP N1 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd THP C4 O4 coval 1.230 0.020 THP C5 C4 coval 1.390 0.020 THP C6 C5 coval 1.390 0.020 THP H6 C6 coval 1.090 0.020 THP C5A C5 coval 1.500 0.020 THP H53 C5A coval 1.090 0.020 THP H52 C5A coval 1.090 0.020 THP H51 C5A coval 1.090 0.020 THP N3 C4 coval 1.380 0.020 THP H3 N3 coval 1.040 0.020 THP C2 N3 coval 1.380 0.020 THP O2 C2 coval 1.230 0.020 THP N1 C2 coval 1.380 0.020 THP N1 C6 coval 1.365 0.020 THP C1* N1 coval 1.475 0.020 THP H1* C1* coval 1.090 0.020 THP C2* C1* coval 1.524 0.020 THP H2*1 C2* coval 1.090 0.020 THP H2*2 C2* coval 1.090 0.020 THP C3* C2* coval 1.510 0.020 THP O3* C3* coval 1.250 0.020 THP P1 O3* coval 1.610 0.020 THP O3P P1 coval 1.540 0.020 THP HOP3 O3P coval 0.980 0.020 THP O2P P1 coval 1.540 0.020 THP HOP2 O2P coval 0.980 0.020 THP O1P P1 coval 1.480 0.020 THP O4* C1* coval 1.410 0.020 THP C4* O4* coval 1.410 0.020 THP C4* C3* coval 1.500 0.020 THP H4* C4* coval 1.090 0.020 THP C5* C4* coval 1.524 0.020 THP H5*1 C5* coval 1.090 0.020 THP H5*2 C5* coval 1.090 0.020 THP O5* C5* coval 1.410 0.020 THP P2 O5* coval 1.610 0.020 THP O4P P2 coval 1.480 0.020 THP O6P P2 coval 1.540 0.020 THP HOP6 O6P coval 0.980 0.020 THP O5P P2 coval 1.540 0.020 THP HOP5 O5P coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd THP O4 C4 C5 120.000 3.000 THP O4 C4 N3 120.000 3.000 THP C5 C4 N3 120.000 3.000 THP C4 C5 C6 120.000 3.000 THP C4 C5 C5A 120.000 3.000 THP C6 C5 C5A 120.000 3.000 THP C5 C6 H6 120.000 3.000 THP C5 C6 N1 120.000 3.000 THP H6 C6 N1 120.000 3.000 THP C5 C5A H53 109.470 3.000 THP C5 C5A H52 109.470 3.000 THP C5 C5A H51 109.470 3.000 THP H53 C5A H52 109.470 3.000 THP H53 C5A H51 109.470 3.000 THP H52 C5A H51 109.470 3.000 THP C4 N3 H3 120.000 3.000 THP C4 N3 C2 120.000 3.000 THP H3 N3 C2 120.000 3.000 THP N3 C2 O2 120.000 3.000 THP N3 C2 N1 120.000 3.000 THP O2 C2 N1 120.000 3.000 THP C2 N1 C1* 120.000 3.000 THP C2 N1 C6 120.000 3.000 THP C1* N1 C6 120.000 3.000 THP N1 C1* H1* 109.470 3.000 THP N1 C1* C2* 109.470 3.000 THP N1 C1* O4* 109.470 3.000 THP H1* C1* C2* 108.340 3.000 THP H1* C1* O4* 109.470 3.000 THP C2* C1* O4* 109.470 3.000 THP C1* C2* H2*1 109.470 3.000 THP C1* C2* H2*2 109.470 3.000 THP C1* C2* C3* 109.470 3.000 THP H2*1 C2* H2*2 107.900 3.000 THP H2*1 C2* C3* 109.470 3.000 THP H2*2 C2* C3* 109.470 3.000 THP C2* C3* O3* 109.500 3.000 THP C2* C3* C4* 109.500 3.000 THP O3* C3* C4* 109.500 3.000 THP C3* O3* P1 120.000 3.000 THP O3* P1 O3P 109.500 3.000 THP O3* P1 O2P 109.500 3.000 THP O3* P1 O1P 108.200 3.000 THP O3P P1 O2P 109.500 3.000 THP O3P P1 O1P 109.500 3.000 THP O2P P1 O1P 109.500 3.000 THP P1 O3P HOP3 120.000 3.000 THP P1 O2P HOP2 120.000 3.000 THP C1* O4* C4* 111.800 3.000 THP O4* C4* H4* 109.470 3.000 THP O4* C4* C5* 109.470 3.000 THP O4* C4* C3* 109.500 3.000 THP H4* C4* C5* 108.340 3.000 THP H4* C4* C3* 108.810 3.000 THP C5* C4* C3* 109.470 3.000 THP C4* C5* H5*1 109.470 3.000 THP C4* C5* H5*2 109.470 3.000 THP C4* C5* O5* 109.470 3.000 THP H5*1 C5* H5*2 107.900 3.000 THP H5*1 C5* O5* 109.470 3.000 THP H5*2 C5* O5* 109.470 3.000 THP C5* O5* P2 120.500 3.000 THP O5* P2 O4P 108.200 3.000 THP O5* P2 O6P 109.500 3.000 THP O5* P2 O5P 109.500 3.000 THP O4P P2 O6P 109.500 3.000 THP O4P P2 O5P 109.500 3.000 THP O6P P2 O5P 109.500 3.000 THP P2 O6P HOP6 120.000 3.000 THP P2 O5P HOP5 120.000 3.000 THP O5P HOP5 H3* 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period THP CONST_1 O4 C4 C5 C5A 0.000 0.000 0 THP CONST_2 C4 C5 C6 N1 0.000 0.000 0 THP var_1 C4 C5 C5A H51 0.000 20.000 1 THP CONST_3 O4 C4 N3 C2 180.000 0.000 0 THP CONST_4 C4 N3 C2 N1 0.000 0.000 0 THP CONST_5 N3 C2 N1 C1* 180.000 0.000 0 THP CONST_6 N3 C2 N1 C6 0.000 0.000 0 THP var_2 C2 N1 C1* O4* -143.129 20.000 1 THP var_3 N1 C1* C2* C3* 149.081 20.000 3 THP var_4 C1* C2* C3* O3* 81.075 20.000 3 THP var_5 C1* C2* C3* C4* -35.703 20.000 3 THP var_6 C2* C3* O3* P1 161.319 20.000 1 THP var_7 C3* O3* P1 O1P -161.330 20.000 1 THP var_8 O3* P1 O3P HOP3 0.000 20.000 1 THP var_9 O3* P1 O2P HOP2 0.000 20.000 1 THP var_10 N1 C1* O4* C4* -131.400 20.000 1 THP var_11 C1* O4* C4* C5* 112.206 20.000 1 THP var_12 C1* O4* C4* C3* -13.561 20.000 1 THP var_13 O4* C4* C5* O5* 57.940 20.000 3 THP var_14 C4* C5* O5* P2 128.929 20.000 1 THP var_15 C5* O5* P2 O5P -170.144 20.000 1 THP var_16 O5* P2 O6P HOP6 0.000 20.000 1 THP var_17 O5* P2 O5P HOP5 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign THP chir_01 C4* C5* O4* C3* negativ THP chir_02 C3* C4* O3* C2* negativ THP chir_03 C1* O4* C2* N1 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd THP plan-1 N1 0.020 THP plan-1 C1* 0.020 THP plan-1 C2 0.020 THP plan-1 C6 0.020 THP plan-1 N3 0.020 THP plan-1 C4 0.020 THP plan-1 C5 0.020 THP plan-1 C5A 0.020 THP plan-1 O2 0.020 THP plan-1 O4 0.020 # data_comp_TRS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRS O3 O OH1 0.000 TRS HO3 H HOH1 0.000 TRS C3 C CH2 0.000 TRS H31 H HCH2 0.000 TRS H32 H HCH2 0.000 TRS C C CT 0.000 TRS N N NH2 0.000 TRS HN2 H HNH2 0.000 TRS HN1 H HNH2 0.000 TRS C2 C CH2 0.000 TRS H21 H HCH2 0.000 TRS H22 H HCH2 0.000 TRS O2 O OH1 0.000 TRS HO2 H HOH1 0.000 TRS C1 C CH2 0.000 TRS H11 H HCH2 0.000 TRS H12 H HCH2 0.000 TRS O1 O OH1 0.000 TRS HO1 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TRS O3 n/a C3 START TRS HO3 O3 . . TRS C3 O3 C . TRS H31 C3 . . TRS H32 C3 . . TRS C C3 C1 . TRS N C HN1 . TRS HN2 N . . TRS HN1 N . . TRS C2 C O2 . TRS H21 C2 . . TRS H22 C2 . . TRS O2 C2 HO2 . TRS HO2 O2 . . TRS C1 C O1 . TRS H11 C1 . . TRS H12 C1 . . TRS O1 C1 HO1 . TRS HO1 O1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd TRS HO3 O3 coval 0.980 0.020 TRS C3 O3 coval 1.410 0.020 TRS H31 C3 coval 1.090 0.020 TRS H32 C3 coval 1.090 0.020 TRS C C3 coval 1.524 0.020 TRS N C coval 1.465 0.020 TRS HN2 N coval 1.015 0.020 TRS HN1 N coval 1.015 0.020 TRS C2 C coval 1.524 0.020 TRS H21 C2 coval 1.090 0.020 TRS H22 C2 coval 1.090 0.020 TRS O2 C2 coval 1.410 0.020 TRS HO2 O2 coval 0.980 0.020 TRS C1 C coval 1.524 0.020 TRS H11 C1 coval 1.090 0.020 TRS H12 C1 coval 1.090 0.020 TRS O1 C1 coval 1.410 0.020 TRS HO1 O1 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd TRS HO3 O3 C3 109.470 3.000 TRS O3 C3 H31 109.470 3.000 TRS O3 C3 H32 109.470 3.000 TRS O3 C3 C 109.470 3.000 TRS H31 C3 H32 107.900 3.000 TRS H31 C3 C 109.470 3.000 TRS H32 C3 C 109.470 3.000 TRS C3 C N 109.500 3.000 TRS C3 C C2 111.000 3.000 TRS C3 C C1 111.000 3.000 TRS N C C2 109.500 3.000 TRS N C C1 109.500 3.000 TRS C2 C C1 111.000 3.000 TRS C N HN2 120.000 3.000 TRS C N HN1 120.000 3.000 TRS HN2 N HN1 120.000 3.000 TRS C C2 H21 109.470 3.000 TRS C C2 H22 109.470 3.000 TRS C C2 O2 109.470 3.000 TRS H21 C2 H22 107.900 3.000 TRS H21 C2 O2 109.470 3.000 TRS H22 C2 O2 109.470 3.000 TRS C2 O2 HO2 109.470 3.000 TRS C C1 H11 109.470 3.000 TRS C C1 H12 109.470 3.000 TRS C C1 O1 109.470 3.000 TRS H11 C1 H12 107.900 3.000 TRS H11 C1 O1 109.470 3.000 TRS H12 C1 O1 109.470 3.000 TRS C1 O1 HO1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period TRS var_1 O3 C3 C C1 60.821 20.000 1 TRS var_2 C3 C N HN1 0.000 20.000 1 TRS var_3 C3 C C2 O2 75.358 20.000 1 TRS var_4 C C2 O2 HO2 0.000 20.000 1 TRS var_5 C3 C C1 O1 46.945 20.000 1 TRS var_6 C C1 O1 HO1 0.000 20.000 1 # data_comp_UFP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UFP O1P O OP 0.000 UFP P P P 0.000 UFP O2P O OH1 0.000 UFP HOP2 H HOH1 0.000 UFP O3P O OH1 0.000 UFP HOP3 H HOH1 0.000 UFP O5* O O2 0.000 UFP C5* C CH2 0.000 UFP H5*1 H HCH2 0.000 UFP H5*2 H HCH2 0.000 UFP C4* C CH1 0.000 UFP H4* H HCH1 0.000 UFP O4* O O2 0.000 UFP C3* C CH1 0.000 UFP H3* H HCH1 0.000 UFP O3* O OH1 0.000 UFP HO3* H HOH1 0.000 UFP C2* C CH2 0.000 UFP H2*1 H HCH2 0.000 UFP H2*2 H HCH2 0.000 UFP C1* C CH1 0.000 UFP H1* H HCH1 0.000 UFP N1 N NR6 0.000 UFP C2 C CR6 0.000 UFP O2 O O 0.000 UFP N3 N NR16 0.000 UFP HN3 H HNR6 0.000 UFP C4 C CR6 0.000 UFP O4 O O 0.000 UFP C5 C CR6 0.000 UFP F5 F F 0.000 UFP C6 C CR16 0.000 UFP H6 H HCR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type UFP O1P n/a P START UFP P O1P O5* . UFP O2P P HOP2 . UFP HOP2 O2P . . UFP O3P P HOP3 . UFP HOP3 O3P . . UFP O5* P C5* . UFP C5* O5* C4* . UFP H5*1 C5* . . UFP H5*2 C5* . . UFP C4* C5* C3* . UFP H4* C4* . . UFP O4* C4* . . UFP C3* C4* C2* . UFP H3* C3* . . UFP O3* C3* HO3* . UFP HO3* O3* . . UFP C2* C3* C1* . UFP H2*1 C2* . . UFP H2*2 C2* . . UFP C1* C2* N1 . UFP H1* C1* . . UFP N1 C1* C2 . UFP C2 N1 N3 . UFP O2 C2 . . UFP N3 C2 C4 . UFP HN3 N3 . . UFP C4 N3 C5 . UFP O4 C4 . . UFP C5 C4 C6 . UFP F5 C5 . . UFP C6 C5 H6 . UFP H6 C6 . END UFP N1 C6 . ADD UFP C1* O4* . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd UFP P O1P coval 1.480 0.020 UFP O2P P coval 1.480 0.020 UFP HOP2 O2P coval 0.980 0.020 UFP O3P P coval 1.480 0.020 UFP HOP3 O3P coval 0.980 0.020 UFP O5* P coval 1.610 0.020 UFP C5* O5* coval 1.410 0.020 UFP H5*1 C5* coval 1.090 0.020 UFP H5*2 C5* coval 1.090 0.020 UFP C4* C5* coval 1.524 0.020 UFP H4* C4* coval 1.090 0.020 UFP O4* C4* coval 1.410 0.020 UFP C3* C4* coval 1.524 0.020 UFP H3* C3* coval 1.090 0.020 UFP O3* C3* coval 1.410 0.020 UFP HO3* O3* coval 0.980 0.020 UFP C2* C3* coval 1.524 0.020 UFP H2*1 C2* coval 1.090 0.020 UFP H2*2 C2* coval 1.090 0.020 UFP C1* C2* coval 1.524 0.020 UFP C1* O4* coval 1.410 0.020 UFP H1* C1* coval 1.090 0.020 UFP N1 C1* coval 1.475 0.020 UFP N1 C6 coval 1.365 0.020 UFP C2 N1 coval 1.380 0.020 UFP O2 C2 coval 1.230 0.020 UFP N3 C2 coval 1.380 0.020 UFP HN3 N3 coval 1.040 0.020 UFP C4 N3 coval 1.380 0.020 UFP O4 C4 coval 1.230 0.020 UFP C5 C4 coval 1.390 0.020 UFP F5 C5 coval 1.360 0.020 UFP C6 C5 coval 1.390 0.020 UFP H6 C6 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd UFP O1P P O2P 109.500 3.000 UFP O1P P O3P 109.500 3.000 UFP O1P P O5* 108.200 3.000 UFP O2P P O3P 109.500 3.000 UFP O2P P O5* 109.500 3.000 UFP O3P P O5* 109.500 3.000 UFP P O2P HOP2 120.000 3.000 UFP P O3P HOP3 120.000 3.000 UFP P O5* C5* 120.500 3.000 UFP O5* C5* H5*1 109.470 3.000 UFP O5* C5* H5*2 109.470 3.000 UFP O5* C5* C4* 109.470 3.000 UFP H5*1 C5* H5*2 107.900 3.000 UFP H5*1 C5* C4* 109.470 3.000 UFP H5*2 C5* C4* 109.470 3.000 UFP C5* C4* H4* 108.340 3.000 UFP C5* C4* O4* 109.470 3.000 UFP C5* C4* C3* 111.000 3.000 UFP H4* C4* O4* 109.470 3.000 UFP H4* C4* C3* 108.340 3.000 UFP O4* C4* C3* 109.470 3.000 UFP C4* O4* C1* 111.800 3.000 UFP C4* C3* H3* 108.340 3.000 UFP C4* C3* O3* 109.470 3.000 UFP C4* C3* C2* 111.000 3.000 UFP H3* C3* O3* 109.470 3.000 UFP H3* C3* C2* 108.340 3.000 UFP O3* C3* C2* 109.470 3.000 UFP C3* O3* HO3* 109.470 3.000 UFP C3* C2* H2*1 109.470 3.000 UFP C3* C2* H2*2 109.470 3.000 UFP C3* C2* C1* 111.000 3.000 UFP H2*1 C2* H2*2 107.900 3.000 UFP H2*1 C2* C1* 109.470 3.000 UFP H2*2 C2* C1* 109.470 3.000 UFP C2* C1* H1* 108.340 3.000 UFP C2* C1* N1 109.470 3.000 UFP C2* C1* O4* 109.470 3.000 UFP H1* C1* N1 109.470 3.000 UFP H1* C1* O4* 109.470 3.000 UFP N1 C1* O4* 109.470 3.000 UFP C1* N1 C2 120.000 3.000 UFP C1* N1 C6 120.000 3.000 UFP C2 N1 C6 120.000 3.000 UFP N1 C2 O2 120.000 3.000 UFP N1 C2 N3 120.000 3.000 UFP O2 C2 N3 120.000 3.000 UFP C2 N3 HN3 120.000 3.000 UFP C2 N3 C4 120.000 3.000 UFP HN3 N3 C4 120.000 3.000 UFP N3 C4 O4 120.000 3.000 UFP N3 C4 C5 120.000 3.000 UFP O4 C4 C5 120.000 3.000 UFP C4 C5 F5 120.000 3.000 UFP C4 C5 C6 120.000 3.000 UFP F5 C5 C6 120.000 3.000 UFP C5 C6 H6 120.000 3.000 UFP C5 C6 N1 120.000 3.000 UFP H6 C6 N1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period UFP var_1 O1P P O2P HOP2 0.000 20.000 1 UFP var_2 O1P P O3P HOP3 0.000 20.000 1 UFP var_3 O1P P O5* C5* -172.591 20.000 1 UFP var_4 P O5* C5* C4* 178.371 20.000 1 UFP var_5 O5* C5* C4* C3* -71.200 20.000 3 UFP var_6 C5* C4* O4* C1* 106.251 20.000 1 UFP var_7 C5* C4* C3* C2* -100.485 20.000 3 UFP var_8 C4* C3* O3* HO3* 0.000 20.000 1 UFP var_9 C4* C3* C2* C1* -21.216 20.000 3 UFP var_10 C3* C2* C1* N1 -172.971 20.000 3 UFP var_11 C3* C2* C1* O4* 4.535 20.000 3 UFP var_12 C2* C1* N1 C2 -65.538 20.000 1 UFP var_13 C2* C1* N1 C6 114.443 20.000 1 UFP CONST_1 C1* N1 C2 N3 180.000 0.000 0 UFP CONST_2 N1 C2 N3 C4 0.000 0.000 0 UFP CONST_3 C2 N3 C4 C5 0.000 0.000 0 UFP CONST_4 N3 C4 C5 C6 0.000 0.000 0 UFP CONST_5 C4 C5 C6 N1 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign UFP chir_01 C3* C2* C4* O3* negativ UFP chir_02 C4* C3* O4* C5* positiv UFP chir_03 C1* N1 C2* O4* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd UFP plan-1 N1 0.020 UFP plan-1 C2 0.020 UFP plan-1 C6 0.020 UFP plan-1 C1* 0.020 UFP plan-1 N3 0.020 UFP plan-1 C4 0.020 UFP plan-1 O4 0.020 UFP plan-1 F5 0.020 UFP plan-1 O2 0.020 # data_comp_UMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UMP O1P O OP 0.000 UMP P P P 0.000 UMP O2P O OH1 0.000 UMP HOP2 H HOH1 0.000 UMP O3P O OH1 0.000 UMP HOP3 H HOH1 0.000 UMP O5* O O2 0.000 UMP C5* C CH2 0.000 UMP H5*1 H HCH2 0.000 UMP H5*2 H HCH2 0.000 UMP C4* C CH1 0.000 UMP H4* H HCH1 0.000 UMP O4* O O2 0.000 UMP C3* C CH1 0.000 UMP H3* H HCH1 0.000 UMP O3* O OH1 0.000 UMP HO3* H HOH1 0.000 UMP C2* C CH2 0.000 UMP H2*1 H HCH2 0.000 UMP H2*2 H HCH2 0.000 UMP C1* C CH1 0.000 UMP H1* H HCH1 0.000 UMP N1 N NR6 0.000 UMP C2 C CR6 0.000 UMP O2 O O 0.000 UMP N3 N NR16 0.000 UMP HN3 H HNR6 0.000 UMP C4 C CR6 0.000 UMP O4 O O 0.000 UMP C5 C CR16 0.000 UMP H5 H HCR6 0.000 UMP C6 C CR16 0.000 UMP H6 H HCR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type UMP O1P n/a P START UMP P O1P O5* . UMP O2P P HOP2 . UMP HOP2 O2P . . UMP O3P P HOP3 . UMP HOP3 O3P . . UMP O5* P C5* . UMP C5* O5* C4* . UMP H5*1 C5* . . UMP H5*2 C5* . . UMP C4* C5* C3* . UMP H4* C4* . . UMP O4* C4* . . UMP C3* C4* C2* . UMP H3* C3* . . UMP O3* C3* HO3* . UMP HO3* O3* . . UMP C2* C3* C1* . UMP H2*1 C2* . . UMP H2*2 C2* . . UMP C1* C2* N1 . UMP H1* C1* . . UMP N1 C1* C2 . UMP C2 N1 N3 . UMP O2 C2 . . UMP N3 C2 C4 . UMP HN3 N3 . . UMP C4 N3 C5 . UMP O4 C4 . . UMP C5 C4 C6 . UMP H5 C5 . . UMP C6 C5 H6 . UMP H6 C6 . END UMP O4* C1* . ADD UMP C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd UMP P O1P coval 1.480 0.020 UMP O2P P coval 1.540 0.020 UMP HOP2 O2P coval 0.980 0.020 UMP O3P P coval 1.540 0.020 UMP HOP3 O3P coval 0.980 0.020 UMP O5* P coval 1.610 0.020 UMP C5* O5* coval 1.410 0.020 UMP H5*1 C5* coval 1.090 0.020 UMP H5*2 C5* coval 1.090 0.020 UMP C4* C5* coval 1.524 0.020 UMP H4* C4* coval 1.090 0.020 UMP O4* C4* coval 1.410 0.020 UMP C3* C4* coval 1.524 0.020 UMP H3* C3* coval 1.090 0.020 UMP O3* C3* coval 1.410 0.020 UMP HO3* O3* coval 0.980 0.020 UMP C2* C3* coval 1.524 0.020 UMP H2*1 C2* coval 1.090 0.020 UMP H2*2 C2* coval 1.090 0.020 UMP C1* C2* coval 1.524 0.020 UMP C1* O4* coval 1.410 0.020 UMP H1* C1* coval 1.090 0.020 UMP N1 C1* coval 1.475 0.020 UMP N1 C6 coval 1.365 0.020 UMP C2 N1 coval 1.380 0.020 UMP O2 C2 coval 1.230 0.020 UMP N3 C2 coval 1.380 0.020 UMP HN3 N3 coval 1.040 0.020 UMP C4 N3 coval 1.380 0.020 UMP O4 C4 coval 1.230 0.020 UMP C5 C4 coval 1.390 0.020 UMP H5 C5 coval 1.090 0.020 UMP C6 C5 coval 1.390 0.020 UMP H6 C6 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd UMP O1P P O2P 109.500 3.000 UMP O1P P O3P 109.500 3.000 UMP O1P P O5* 108.200 3.000 UMP O2P P O3P 109.500 3.000 UMP O2P P O5* 109.500 3.000 UMP O3P P O5* 109.500 3.000 UMP P O2P HOP2 120.000 3.000 UMP P O3P HOP3 120.000 3.000 UMP P O5* C5* 120.500 3.000 UMP O5* C5* H5*1 109.470 3.000 UMP O5* C5* H5*2 109.470 3.000 UMP O5* C5* C4* 109.470 3.000 UMP H5*1 C5* H5*2 107.900 3.000 UMP H5*1 C5* C4* 109.470 3.000 UMP H5*2 C5* C4* 109.470 3.000 UMP C5* C4* H4* 108.340 3.000 UMP C5* C4* O4* 109.470 3.000 UMP C5* C4* C3* 111.000 3.000 UMP H4* C4* O4* 109.470 3.000 UMP H4* C4* C3* 108.340 3.000 UMP O4* C4* C3* 109.470 3.000 UMP C4* O4* C1* 111.800 3.000 UMP C4* C3* H3* 108.340 3.000 UMP C4* C3* O3* 109.470 3.000 UMP C4* C3* C2* 111.000 3.000 UMP H3* C3* O3* 109.470 3.000 UMP H3* C3* C2* 108.340 3.000 UMP O3* C3* C2* 109.470 3.000 UMP C3* O3* HO3* 109.470 3.000 UMP C3* C2* H2*1 109.470 3.000 UMP C3* C2* H2*2 109.470 3.000 UMP C3* C2* C1* 111.000 3.000 UMP H2*1 C2* H2*2 107.900 3.000 UMP H2*1 C2* C1* 109.470 3.000 UMP H2*2 C2* C1* 109.470 3.000 UMP C2* C1* H1* 108.340 3.000 UMP C2* C1* N1 109.470 3.000 UMP C2* C1* O4* 109.470 3.000 UMP H1* C1* N1 109.470 3.000 UMP H1* C1* O4* 109.470 3.000 UMP N1 C1* O4* 109.470 3.000 UMP C1* N1 C2 120.000 3.000 UMP C1* N1 C6 120.000 3.000 UMP C2 N1 C6 120.000 3.000 UMP N1 C2 O2 120.000 3.000 UMP N1 C2 N3 120.000 3.000 UMP O2 C2 N3 120.000 3.000 UMP C2 N3 HN3 120.000 3.000 UMP C2 N3 C4 120.000 3.000 UMP HN3 N3 C4 120.000 3.000 UMP N3 C4 O4 120.000 3.000 UMP N3 C4 C5 120.000 3.000 UMP O4 C4 C5 120.000 3.000 UMP C4 C5 H5 120.000 3.000 UMP C4 C5 C6 120.000 3.000 UMP H5 C5 C6 120.000 3.000 UMP C5 C6 H6 120.000 3.000 UMP C5 C6 N1 120.000 3.000 UMP H6 C6 N1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period UMP var_1 O1P P O2P HOP2 0.000 20.000 1 UMP var_2 O1P P O3P HOP3 0.000 20.000 1 UMP var_3 O1P P O5* C5* 174.889 20.000 1 UMP var_4 P O5* C5* C4* 128.122 20.000 1 UMP var_5 O5* C5* C4* C3* -62.783 20.000 3 UMP var_6 C5* C4* O4* C1* 112.733 20.000 1 UMP var_7 C5* C4* C3* C2* -92.387 20.000 3 UMP var_8 C4* C3* O3* HO3* 0.000 20.000 1 UMP var_9 C4* C3* C2* C1* -35.595 20.000 3 UMP var_10 C3* C2* C1* N1 158.891 20.000 3 UMP var_11 C3* C2* C1* O4* 22.075 20.000 3 UMP var_12 C2* C1* N1 C2 57.701 20.000 1 UMP var_13 C2* C1* N1 C6 -100.668 20.000 1 UMP CONST_1 C1* N1 C2 N3 180.000 0.000 0 UMP CONST_2 N1 C2 N3 C4 0.000 0.000 0 UMP CONST_3 C2 N3 C4 C5 0.000 0.000 0 UMP CONST_4 N3 C4 C5 C6 0.000 0.000 0 UMP CONST_5 C4 C5 C6 N1 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign UMP chir_04 C1* N1 C2* O4* negativ UMP chir_05 C3* C2* C4* O3* negativ UMP chir_06 C4* C3* O4* C5* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd UMP plan N1 0.020 UMP plan C2 0.020 UMP plan O2 0.020 UMP plan N3 0.020 UMP plan C4 0.020 UMP plan O4 0.020 UMP plan C5 0.020 UMP plan C6 0.020 UMP plan C1* 0.020 # data_comp_BCT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BCT O2 O O 0.000 BCT C C C 0.000 BCT O1 O O 0.000 BCT O3 O OH1 0.000 BCT HO3 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BCT O2 n/a C START BCT C O2 O3 . BCT O1 C . . BCT O3 C HO3 . BCT HO3 O3 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd BCT C O2 coval 1.310 0.020 BCT O1 C coval 1.310 0.020 BCT O3 C coval 1.310 0.020 BCT HO3 O3 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd BCT O2 C O1 120.000 3.000 BCT O2 C O3 120.000 3.000 BCT O1 C O3 120.000 3.000 BCT C O3 HO3 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period BCT var_1 O2 C O3 HO3 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd BCT plan-1 C 0.020 BCT plan-1 O1 0.020 BCT plan-1 O2 0.020 BCT plan-1 O3 0.020 # data_comp_ACT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACT OXT O O 0.000 ACT C C C 0.000 ACT O O O 0.000 ACT CH3 C CH3 0.000 ACT H3 H HCH3 0.000 ACT H2 H HCH3 0.000 ACT H1 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ACT OXT n/a C START ACT C OXT CH3 . ACT O C . . ACT CH3 C H1 . ACT H3 CH3 . . ACT H2 CH3 . . ACT H1 CH3 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ACT C OXT coval 1.250 0.020 ACT O C coval 1.250 0.020 ACT CH3 C coval 1.500 0.020 ACT H3 CH3 coval 1.090 0.020 ACT H2 CH3 coval 1.090 0.020 ACT H1 CH3 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ACT OXT C O 116.000 3.000 ACT OXT C CH3 122.000 3.000 ACT O C CH3 122.000 3.000 ACT C CH3 H3 109.470 3.000 ACT C CH3 H2 109.470 3.000 ACT C CH3 H1 109.470 3.000 ACT H3 CH3 H2 109.470 3.000 ACT H3 CH3 H1 109.470 3.000 ACT H2 CH3 H1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ACT var_1 OXT C CH3 H1 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ACT plan-1 C 0.020 ACT plan-1 O 0.020 ACT plan-1 OXT 0.020 ACT plan-1 CH3 0.020 # data_comp_PXZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PXZ O* O O 0.000 PXZ C* C C1 0.000 PXZ H* H HC1 0.000 PXZ C9 C CR6 0.000 PXZ C8 C CR16 0.000 PXZ H8 H HCR6 0.000 PXZ C7 C CR16 0.000 PXZ H7 H HCR6 0.000 PXZ C6 C CR6 0.000 PXZ C16 C CH3 0.000 PXZ H163 H HCH3 0.000 PXZ H162 H HCH3 0.000 PXZ H161 H HCH3 0.000 PXZ C14 C CR66 0.000 PXZ C13 C CR66 0.000 PXZ N10 N NR16 0.000 PXZ C11 C CR66 0.000 PXZ C12 C CR66 0.000 PXZ O5 O O2 0.000 PXZ C4 C CR6 0.000 PXZ C15 C CH3 0.000 PXZ H153 H HCH3 0.000 PXZ H152 H HCH3 0.000 PXZ H151 H HCH3 0.000 PXZ C3 C CR6 0.000 PXZ O3 O O 0.000 PXZ C2 C CR6 0.000 PXZ N2 N NH2 0.000 PXZ HN22 H HNH2 0.000 PXZ HN21 H HNH2 0.000 PXZ C1 C CR6 0.000 PXZ C C C1 0.000 PXZ H H HC1 0.000 PXZ O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PXZ O* n/a C* START PXZ C* O* C9 . PXZ H* C* . . PXZ C9 C* C14 . PXZ C8 C9 C7 . PXZ H8 C8 . . PXZ C7 C8 C6 . PXZ H7 C7 . . PXZ C6 C7 C16 . PXZ C16 C6 H161 . PXZ H163 C16 . . PXZ H162 C16 . . PXZ H161 C16 . . PXZ C14 C9 N10 . PXZ C13 C14 . . PXZ N10 C14 C11 . PXZ C11 N10 C12 . PXZ C12 C11 C4 . PXZ O5 C12 . . PXZ C4 C12 C3 . PXZ C15 C4 H151 . PXZ H153 C15 . . PXZ H152 C15 . . PXZ H151 C15 . . PXZ C3 C4 C2 . PXZ O3 C3 . . PXZ C2 C3 C1 . PXZ N2 C2 HN21 . PXZ HN22 N2 . . PXZ HN21 N2 . . PXZ C1 C2 C . PXZ C C1 O . PXZ H C . . PXZ O C . END PXZ C1 C11 . ADD PXZ O5 C13 . ADD PXZ C6 C13 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PXZ C* O* coval 1.230 0.020 PXZ H* C* coval 1.090 0.020 PXZ C9 C* coval 1.500 0.020 PXZ C8 C9 coval 1.390 0.020 PXZ H8 C8 coval 1.090 0.020 PXZ C7 C8 coval 1.390 0.020 PXZ H7 C7 coval 1.090 0.020 PXZ C6 C7 coval 1.390 0.020 PXZ C6 C13 coval 1.390 0.020 PXZ C16 C6 coval 1.500 0.020 PXZ H163 C16 coval 1.090 0.020 PXZ H162 C16 coval 1.090 0.020 PXZ H161 C16 coval 1.090 0.020 PXZ C14 C9 coval 1.390 0.020 PXZ C13 C14 coval 1.390 0.020 PXZ N10 C14 coval 1.380 0.020 PXZ C11 N10 coval 1.380 0.020 PXZ C12 C11 coval 1.390 0.020 PXZ O5 C12 coval 1.230 0.020 PXZ O5 C13 coval 1.230 0.020 PXZ C4 C12 coval 1.390 0.020 PXZ C15 C4 coval 1.500 0.020 PXZ H153 C15 coval 1.090 0.020 PXZ H152 C15 coval 1.090 0.020 PXZ H151 C15 coval 1.090 0.020 PXZ C3 C4 coval 1.390 0.020 PXZ O3 C3 coval 1.230 0.020 PXZ C2 C3 coval 1.390 0.020 PXZ N2 C2 coval 1.330 0.020 PXZ HN22 N2 coval 1.015 0.020 PXZ HN21 N2 coval 1.015 0.020 PXZ C1 C2 coval 1.390 0.020 PXZ C1 C11 coval 1.390 0.020 PXZ C C1 coval 1.500 0.020 PXZ H C coval 1.090 0.020 PXZ O C coval 1.230 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PXZ O* C* H* 123.000 3.000 PXZ O* C* C9 120.000 3.000 PXZ H* C* C9 120.000 3.000 PXZ C* C9 C8 120.000 3.000 PXZ C* C9 C14 120.000 3.000 PXZ C8 C9 C14 120.000 3.000 PXZ C9 C8 H8 120.000 3.000 PXZ C9 C8 C7 120.000 3.000 PXZ H8 C8 C7 120.000 3.000 PXZ C8 C7 H7 120.000 3.000 PXZ C8 C7 C6 120.000 3.000 PXZ H7 C7 C6 120.000 3.000 PXZ C7 C6 C16 120.000 3.000 PXZ C7 C6 C13 120.000 3.000 PXZ C16 C6 C13 120.000 3.000 PXZ C6 C16 H163 109.470 3.000 PXZ C6 C16 H162 109.470 3.000 PXZ C6 C16 H161 109.470 3.000 PXZ H163 C16 H162 109.470 3.000 PXZ H163 C16 H161 109.470 3.000 PXZ H162 C16 H161 109.470 3.000 PXZ C9 C14 C13 120.000 3.000 PXZ C9 C14 N10 120.000 3.000 PXZ C13 C14 N10 120.000 3.000 PXZ C14 C13 O5 120.000 3.000 PXZ C14 C13 C6 120.000 3.000 PXZ O5 C13 C6 120.000 3.000 PXZ C14 N10 C11 120.000 3.000 PXZ N10 C11 C12 120.000 3.000 PXZ N10 C11 C1 120.000 3.000 PXZ C12 C11 C1 120.000 3.000 PXZ C11 C12 O5 120.000 3.000 PXZ C11 C12 C4 120.000 3.000 PXZ O5 C12 C4 120.000 3.000 PXZ C12 O5 C13 120.000 3.000 PXZ C12 C4 C15 120.000 3.000 PXZ C12 C4 C3 120.000 3.000 PXZ C15 C4 C3 120.000 3.000 PXZ C4 C15 H153 109.470 3.000 PXZ C4 C15 H152 109.470 3.000 PXZ C4 C15 H151 109.470 3.000 PXZ H153 C15 H152 109.470 3.000 PXZ H153 C15 H151 109.470 3.000 PXZ H152 C15 H151 109.470 3.000 PXZ C4 C3 O3 120.000 3.000 PXZ C4 C3 C2 120.000 3.000 PXZ O3 C3 C2 120.000 3.000 PXZ C3 C2 N2 120.000 3.000 PXZ C3 C2 C1 120.000 3.000 PXZ N2 C2 C1 120.000 3.000 PXZ C2 N2 HN22 120.000 3.000 PXZ C2 N2 HN21 120.000 3.000 PXZ HN22 N2 HN21 120.000 3.000 PXZ C2 C1 C 120.000 3.000 PXZ C2 C1 C11 120.000 3.000 PXZ C C1 C11 120.000 3.000 PXZ C1 C H 120.000 3.000 PXZ C1 C O 120.000 3.000 PXZ H C O 123.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PXZ var_1 O* C* C9 C14 90.000 20.000 1 PXZ CONST_1 C* C9 C8 C7 180.000 0.000 0 PXZ CONST_2 C9 C8 C7 C6 0.000 0.000 0 PXZ CONST_3 C8 C7 C6 C16 180.000 0.000 0 PXZ CONST_4 C8 C7 C6 C13 0.000 0.000 0 PXZ var_2 C7 C6 C16 H161 60.000 20.000 1 PXZ CONST_5 C* C9 C14 N10 0.000 0.000 0 PXZ CONST_6 C9 C14 C13 O5 180.000 0.000 0 PXZ CONST_7 C9 C14 C13 C6 0.000 0.000 0 PXZ CONST_8 C9 C14 N10 C11 180.000 0.000 0 PXZ CONST_9 C14 N10 C11 C12 0.000 0.000 0 PXZ CONST_10 C14 N10 C11 C1 180.000 0.000 0 PXZ CONST_11 N10 C11 C12 C4 180.000 0.000 0 PXZ CONST_12 C11 C12 O5 C13 0.000 0.000 0 PXZ CONST_13 C11 C12 C4 C3 0.000 0.000 0 PXZ var_3 C12 C4 C15 H151 60.000 20.000 1 PXZ CONST_14 C12 C4 C3 C2 0.000 0.000 0 PXZ CONST_15 C4 C3 C2 C1 0.000 0.000 0 PXZ var_4 C3 C2 N2 HN21 0.000 20.000 1 PXZ CONST_16 C3 C2 C1 C 180.000 0.000 0 PXZ CONST_17 C3 C2 C1 C11 0.000 0.000 0 PXZ var_5 C2 C1 C O -90.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PXZ plan-1 C1 0.020 PXZ plan-1 C 0.020 PXZ plan-1 C* 0.020 PXZ plan-1 C2 0.020 PXZ plan-1 C11 0.020 PXZ plan-1 C3 0.020 PXZ plan-1 C4 0.020 PXZ plan-1 O5 0.020 PXZ plan-1 C6 0.020 PXZ plan-1 C7 0.020 PXZ plan-1 C8 0.020 PXZ plan-1 C9 0.020 PXZ plan-1 N10 0.020 PXZ plan-1 C12 0.020 PXZ plan-1 C13 0.020 PXZ plan-1 C14 0.020 PXZ plan-1 C16 0.020 PXZ plan-1 C15 0.020 PXZ plan-1 O3 0.020 PXZ plan-1 N2 0.020 # data_comp_AHG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHG O4P O OP 0.000 AHG P2 P P 0.000 AHG O5P O OH1 0.000 AHG HOP5 H HOH1 0.000 AHG O6P O OH1 0.000 AHG HOP6 H HOH1 0.000 AHG O6 O O2 0.000 AHG C6 C CH2 0.000 AHG H61 H HCH2 0.000 AHG H62 H HCH2 0.000 AHG C5 C CT 0.000 AHG O5 O O2 0.000 AHG C4 C CH1 0.000 AHG H4 H HCH1 0.000 AHG O4 O OH1 0.000 AHG HO4 H HOH1 0.000 AHG C3 C CH1 0.000 AHG H3 H HCH1 0.000 AHG O3 O OH1 0.000 AHG HO3 H HOH1 0.000 AHG C2 C CT 0.000 AHG C1 C CH2 0.000 AHG H11 H HCH2 0.000 AHG H12 H HCH2 0.000 AHG O1 O O2 0.000 AHG P1 P P 0.000 AHG O1P O OP 0.000 AHG O3P O OH1 0.000 AHG HOP3 H HOH1 0.000 AHG O2P O OH1 0.000 AHG HOP2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AHG O4P n/a P2 START AHG P2 O4P O6 . AHG O5P P2 HOP5 . AHG HOP5 O5P . . AHG O6P P2 HOP6 . AHG HOP6 O6P . . AHG O6 P2 C6 . AHG C6 O6 C5 . AHG H61 C6 . . AHG H62 C6 . . AHG C5 C6 C4 . AHG O5 C5 . . AHG C4 C5 C3 . AHG H4 C4 . . AHG O4 C4 HO4 . AHG HO4 O4 . . AHG C3 C4 C2 . AHG H3 C3 . . AHG O3 C3 HO3 . AHG HO3 O3 . . AHG C2 C3 C1 . AHG C1 C2 O1 . AHG H11 C1 . . AHG H12 C1 . . AHG O1 C1 P1 . AHG P1 O1 O2P . AHG O1P P1 . . AHG O3P P1 HOP3 . AHG HOP3 O3P . . AHG O2P P1 HOP2 . AHG HOP2 O2P . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd AHG P2 O4P coval 1.480 0.020 AHG O5P P2 coval 1.540 0.020 AHG HOP5 O5P coval 0.980 0.020 AHG O6P P2 coval 1.540 0.020 AHG HOP6 O6P coval 0.980 0.020 AHG O6 P2 coval 1.610 0.020 AHG C6 O6 coval 1.410 0.020 AHG H61 C6 coval 1.090 0.020 AHG H62 C6 coval 1.090 0.020 AHG C5 C6 coval 1.524 0.020 AHG O5 C5 coval 1.410 0.020 AHG C4 C5 coval 1.524 0.020 AHG H4 C4 coval 1.090 0.020 AHG O4 C4 coval 1.410 0.020 AHG HO4 O4 coval 0.980 0.020 AHG C3 C4 coval 1.524 0.020 AHG H3 C3 coval 1.090 0.020 AHG O3 C3 coval 1.410 0.020 AHG HO3 O3 coval 0.980 0.020 AHG C2 C3 coval 1.524 0.020 AHG C2 O5 coval 1.410 0.020 AHG C1 C2 coval 1.524 0.020 AHG H11 C1 coval 1.090 0.020 AHG H12 C1 coval 1.090 0.020 AHG O1 C1 coval 1.410 0.020 AHG P1 O1 coval 1.610 0.020 AHG O1P P1 coval 1.480 0.020 AHG O3P P1 coval 1.540 0.020 AHG HOP3 O3P coval 0.980 0.020 AHG O2P P1 coval 1.540 0.020 AHG HOP2 O2P coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd AHG O4P P2 O5P 109.500 3.000 AHG O4P P2 O6P 109.500 3.000 AHG O4P P2 O6 108.200 3.000 AHG O5P P2 O6P 109.500 3.000 AHG O5P P2 O6 109.500 3.000 AHG O6P P2 O6 109.500 3.000 AHG P2 O5P HOP5 120.000 3.000 AHG P2 O6P HOP6 120.000 3.000 AHG P2 O6 C6 120.500 3.000 AHG O6 C6 H61 109.470 3.000 AHG O6 C6 H62 109.470 3.000 AHG O6 C6 C5 109.500 3.000 AHG H61 C6 H62 107.900 3.000 AHG H61 C6 C5 109.470 3.000 AHG H62 C6 C5 109.470 3.000 AHG C6 C5 O5 109.470 3.000 AHG C6 C5 C4 111.000 3.000 AHG O5 C5 C4 109.470 3.000 AHG C5 O5 C2 120.000 3.000 AHG C5 C4 H4 108.340 3.000 AHG C5 C4 O4 109.470 3.000 AHG C5 C4 C3 111.000 3.000 AHG H4 C4 O4 109.470 3.000 AHG H4 C4 C3 108.340 3.000 AHG O4 C4 C3 109.470 3.000 AHG C4 O4 HO4 109.470 3.000 AHG C4 C3 H3 108.340 3.000 AHG C4 C3 O3 109.470 3.000 AHG C4 C3 C2 111.000 3.000 AHG H3 C3 O3 109.470 3.000 AHG H3 C3 C2 108.340 3.000 AHG O3 C3 C2 109.470 3.000 AHG C3 O3 HO3 109.470 3.000 AHG C3 C2 C1 111.000 3.000 AHG C3 C2 O5 109.470 3.000 AHG C1 C2 O5 109.470 3.000 AHG C2 C1 H11 109.470 3.000 AHG C2 C1 H12 109.470 3.000 AHG C2 C1 O1 109.500 3.000 AHG H11 C1 H12 107.900 3.000 AHG H11 C1 O1 109.470 3.000 AHG H12 C1 O1 109.470 3.000 AHG C1 O1 P1 120.500 3.000 AHG O1 P1 O1P 108.200 3.000 AHG O1 P1 O3P 109.500 3.000 AHG O1 P1 O2P 109.500 3.000 AHG O1P P1 O3P 109.500 3.000 AHG O1P P1 O2P 109.500 3.000 AHG O3P P1 O2P 109.500 3.000 AHG P1 O3P HOP3 120.000 3.000 AHG P1 O2P HOP2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period AHG var_1 O4P P2 O5P HOP5 0.000 20.000 1 AHG var_2 O4P P2 O6P HOP6 0.000 20.000 1 AHG var_3 O4P P2 O6 C6 91.028 20.000 1 AHG var_4 P2 O6 C6 C5 165.822 20.000 1 AHG var_5 O6 C6 C5 C4 177.340 20.000 1 AHG var_6 C6 C5 O5 C2 163.653 20.000 1 AHG var_7 C6 C5 C4 C3 -159.611 20.000 1 AHG var_8 C5 C4 O4 HO4 0.000 20.000 1 AHG var_9 C5 C4 C3 C2 22.356 20.000 3 AHG var_10 C4 C3 O3 HO3 0.000 20.000 1 AHG var_11 C4 C3 C2 C1 120.823 20.000 1 AHG var_12 C4 C3 C2 O5 1.505 20.000 1 AHG var_13 C3 C2 C1 O1 177.489 20.000 1 AHG var_14 C2 C1 O1 P1 -164.598 20.000 1 AHG var_15 C1 O1 P1 O2P 141.194 20.000 1 AHG var_16 O1 P1 O3P HOP3 0.000 20.000 1 AHG var_17 O1 P1 O2P HOP2 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign AHG chir_01 C2 C1 C3 O5 negativ AHG chir_02 C3 C2 O3 C4 negativ AHG chir_03 C4 C3 O4 C5 positiv AHG chir_04 C5 C4 O5 C6 positiv # data_comp_GOL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GOL O3 O OH1 0.000 GOL HO3 H HOH1 0.000 GOL C3 C CH2 0.000 GOL H31 H HCH2 0.000 GOL H32 H HCH2 0.000 GOL C2 C CH1 0.000 GOL H2 H HCH1 0.000 GOL O2 O OH1 0.000 GOL HO2 H HOH1 0.000 GOL C1 C CH2 0.000 GOL H11 H HCH2 0.000 GOL H12 H HCH2 0.000 GOL O1 O OH1 0.000 GOL HO1 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GOL O3 n/a C3 START GOL HO3 O3 . . GOL C3 O3 C2 . GOL H31 C3 . . GOL H32 C3 . . GOL C2 C3 C1 . GOL H2 C2 . . GOL O2 C2 HO2 . GOL HO2 O2 . . GOL C1 C2 O1 . GOL H11 C1 . . GOL H12 C1 . . GOL O1 C1 HO1 . GOL HO1 O1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd GOL HO3 O3 coval 0.980 0.020 GOL C3 O3 coval 1.410 0.020 GOL H31 C3 coval 1.090 0.020 GOL H32 C3 coval 1.090 0.020 GOL C2 C3 coval 1.524 0.020 GOL H2 C2 coval 1.090 0.020 GOL O2 C2 coval 1.410 0.020 GOL HO2 O2 coval 0.980 0.020 GOL C1 C2 coval 1.524 0.020 GOL H11 C1 coval 1.090 0.020 GOL H12 C1 coval 1.090 0.020 GOL O1 C1 coval 1.410 0.020 GOL HO1 O1 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GOL HO3 O3 C3 109.470 3.000 GOL O3 C3 H31 109.470 3.000 GOL O3 C3 H32 109.470 3.000 GOL O3 C3 C2 109.470 3.000 GOL H31 C3 H32 107.900 3.000 GOL H31 C3 C2 109.470 3.000 GOL H32 C3 C2 109.470 3.000 GOL C3 C2 H2 108.340 3.000 GOL C3 C2 O2 109.470 3.000 GOL C3 C2 C1 109.470 3.000 GOL H2 C2 O2 109.470 3.000 GOL H2 C2 C1 108.340 3.000 GOL O2 C2 C1 109.470 3.000 GOL C2 O2 HO2 109.470 3.000 GOL C2 C1 H11 109.470 3.000 GOL C2 C1 H12 109.470 3.000 GOL C2 C1 O1 109.470 3.000 GOL H11 C1 H12 107.900 3.000 GOL H11 C1 O1 109.470 3.000 GOL H12 C1 O1 109.470 3.000 GOL C1 O1 HO1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period GOL var_1 O3 C3 C2 C1 -59.023 20.000 3 GOL var_2 C3 C2 O2 HO2 -59.263 20.000 1 GOL var_3 C3 C2 C1 O1 -101.828 20.000 3 GOL var_4 C2 C1 O1 HO1 175.876 20.000 1 # ------------------------------------------------------ # ------------------------------------------------------