# ------------------------------------------------ # # --- 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 HCA . '3-HYDROXY-3-CARBOXY-ADIPIC ACID ' non-polymer 24 14 . DAN . '2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMIC ACID ' non-polymer 37 20 . SIN . 'SUCCINIC ACID ' non-polymer 14 8 . GPS . '(9S,10S)-9-(S-GLUTATHIONYL)-20-HYDROXY-9,10-D' non-polymer 62 35 . FK5 . 'ASCOMYCIN ' non-polymer 126 57 . CTP . 'CYTIDINE-5*-TRIPHOSPHATE ' non-polymer 45 29 . OME . 'METHOXY GROUP ' non-polymer 5 2 . AP5 . 'BIS(ADENOSINE)-5*-PENTAPHOSPHATE ' non-polymer 86 57 . MAE . 'MALEIC ACID ' non-polymer 12 8 . MLT . 'MALATE ION ' non-polymer 14 9 . GTT . 'GLUTATHIONE ' non-polymer 37 20 . NBN . 'N-BUTYL ISOCYANIDE ' non-polymer 15 6 . PTL . 'PENTANAL ' non-polymer 16 6 . TOS . 'P-SULFINOTOLUENE ' non-polymer 18 10 . GNP . '5*-GUANOSYL-IMIDO-TRIPHOSPHATE ' non-polymer 46 32 . TPP . 'THIAMIN DIPHOSPHATE ' non-polymer 45 26 . AZM . '5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE ' non-polymer 19 13 . REA . 'RETINOIC ACID ' non-polymer 50 22 . FES . 'FE2/S2 (INORGANIC) CLUSTER ' non-polymer 4 4 . FS3 . 'FE3-S4 CLUSTER ' non-polymer 7 7 . FS4 . 'IRON/SULFUR CLUSTER ' non-polymer 8 8 . F3S . 'FE3-S4 CLUSTER ' non-polymer 7 7 . CLF . 'FE(8)-S(7) CLUSTER ' non-polymer 15 15 . MO4 . 'MAGNESIUM ION, 4 WATERS COORDINATED ' non-polymer 13 5 . MO5 . 'MAGNESIUM ION, 5 WATERS COORDINATED ' non-polymer 16 6 . MO6 . 'MAGNESIUM ION, 6 WATERS COORDINATED ' non-polymer 19 7 . TML . 'METHYL PART OF N-TRIMETHYLLYSINE ' non-polymer 12 3 . CFM . 'FE-MO-S CLUSTER ' non-polymer 17 17 . NCO . 'COBALT HEXAMMINE ION ' non-polymer 25 7 . XUL . 'D-XYLULOSE ' non-polymer 20 10 . PHB . 'P-HYDROXYBENZOIC ACID ' non-polymer 16 10 . UDP . 'URIDINE-5*-DIPHOSPHATE ' non-polymer 39 25 . DCT . '2*,3*-DIDEOXYCYTIDINE 5*-TRIPHOSPHATE ' non-polymer 43 27 . GSP . 'GUANOSINE DIPHOSPHATE MONOTHIOPHOSPHATE ' non-polymer 48 32 . C8E . '(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE ' non-polymer 55 21 . GTX . 'S-HEXYLGLUTATHIONE ' non-polymer 55 26 . # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # # data_comp_HCA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HCA O5 O O 0.000 HCA C7 C C 0.000 HCA O6 O OH1 0.000 HCA HO6 H HOH1 0.000 HCA C3 C CT 0.000 HCA O7 O OH1 0.000 HCA HO7 H HOH1 0.000 HCA C2 C CH2 0.000 HCA H21 H HCH2 0.000 HCA H22 H HCH2 0.000 HCA C1 C C 0.000 HCA O2 O OH1 0.000 HCA HO2 H HOH1 0.000 HCA O1 O O 0.000 HCA C4 C CH2 0.000 HCA H41 H HCH2 0.000 HCA H42 H HCH2 0.000 HCA C5 C CH2 0.000 HCA H51 H HCH2 0.000 HCA H52 H HCH2 0.000 HCA C6 C C 0.000 HCA O3 O O 0.000 HCA O4 O OH1 0.000 HCA HO4 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 HCA O5 n/a C7 START HCA C7 O5 C3 . HCA O6 C7 HO6 . HCA HO6 O6 . . HCA C3 C7 C4 . HCA O7 C3 HO7 . HCA HO7 O7 . . HCA C2 C3 C1 . HCA H21 C2 . . HCA H22 C2 . . HCA C1 C2 O1 . HCA O2 C1 HO2 . HCA HO2 O2 . . HCA O1 C1 . . HCA C4 C3 C5 . HCA H41 C4 . . HCA H42 C4 . . HCA C5 C4 C6 . HCA H51 C5 . . HCA H52 C5 . . HCA C6 C5 O4 . HCA O3 C6 . . HCA O4 C6 HO4 . HCA HO4 O4 . 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 HCA C7 O5 coval 1.410 0.020 HCA O6 C7 coval 1.310 0.020 HCA HO6 O6 coval 0.980 0.020 HCA C3 C7 coval 1.520 0.020 HCA O7 C3 coval 1.450 0.020 HCA HO7 O7 coval 0.980 0.020 HCA C2 C3 coval 1.524 0.020 HCA H21 C2 coval 1.090 0.020 HCA H22 C2 coval 1.090 0.020 HCA C1 C2 coval 1.510 0.020 HCA O2 C1 coval 1.310 0.020 HCA HO2 O2 coval 0.980 0.020 HCA O1 C1 coval 1.410 0.020 HCA C4 C3 coval 1.524 0.020 HCA H41 C4 coval 1.090 0.020 HCA H42 C4 coval 1.090 0.020 HCA C5 C4 coval 1.524 0.020 HCA H51 C5 coval 1.090 0.020 HCA H52 C5 coval 1.090 0.020 HCA C6 C5 coval 1.510 0.020 HCA O3 C6 coval 1.410 0.020 HCA O4 C6 coval 1.310 0.020 HCA HO4 O4 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 HCA O5 C7 O6 119.000 3.000 HCA O5 C7 C3 120.500 3.000 HCA O6 C7 C3 120.500 3.000 HCA C7 O6 HO6 109.470 3.000 HCA C7 C3 O7 109.470 3.000 HCA C7 C3 C2 109.470 3.000 HCA C7 C3 C4 109.470 3.000 HCA O7 C3 C2 109.470 3.000 HCA O7 C3 C4 109.470 3.000 HCA C2 C3 C4 111.000 3.000 HCA C3 O7 HO7 109.470 3.000 HCA C3 C2 H21 109.470 3.000 HCA C3 C2 H22 109.470 3.000 HCA C3 C2 C1 109.470 3.000 HCA H21 C2 H22 107.900 3.000 HCA H21 C2 C1 109.470 3.000 HCA H22 C2 C1 109.470 3.000 HCA C2 C1 O2 120.500 3.000 HCA C2 C1 O1 120.500 3.000 HCA O2 C1 O1 119.000 3.000 HCA C1 O2 HO2 109.470 3.000 HCA C3 C4 H41 109.470 3.000 HCA C3 C4 H42 109.470 3.000 HCA C3 C4 C5 111.000 3.000 HCA H41 C4 H42 107.900 3.000 HCA H41 C4 C5 109.470 3.000 HCA H42 C4 C5 109.470 3.000 HCA C4 C5 H51 109.470 3.000 HCA C4 C5 H52 109.470 3.000 HCA C4 C5 C6 109.470 3.000 HCA H51 C5 H52 107.900 3.000 HCA H51 C5 C6 109.470 3.000 HCA H52 C5 C6 109.470 3.000 HCA C5 C6 O3 120.500 3.000 HCA C5 C6 O4 120.500 3.000 HCA O3 C6 O4 119.000 3.000 HCA C6 O4 HO4 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 HCA var_1 O5 C7 O6 HO6 0.000 20.000 1 HCA var_2 O5 C7 C3 C4 116.543 20.000 1 HCA var_3 C7 C3 O7 HO7 0.000 20.000 1 HCA var_4 C7 C3 C2 C1 169.478 20.000 1 HCA var_5 C3 C2 C1 O1 -13.934 20.000 3 HCA var_6 C2 C1 O2 HO2 0.000 20.000 1 HCA var_7 C7 C3 C4 C5 2.446 20.000 1 HCA var_8 C3 C4 C5 C6 -116.335 20.000 3 HCA var_9 C4 C5 C6 O4 -51.822 20.000 3 HCA var_10 C5 C6 O4 HO4 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 HCA plan-1 C7 0.020 HCA plan-1 C3 0.020 HCA plan-1 O5 0.020 HCA plan-1 O6 0.020 HCA plan-2 C1 0.020 HCA plan-2 C2 0.020 HCA plan-2 O1 0.020 HCA plan-2 O2 0.020 HCA plan-3 C6 0.020 HCA plan-3 C5 0.020 HCA plan-3 O3 0.020 HCA plan-3 O4 0.020 # data_comp_DAN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAN O10 O O 0.000 DAN C10 C C 0.000 DAN C11 C CH3 0.000 DAN H113 H HCH3 0.000 DAN H112 H HCH3 0.000 DAN H111 H HCH3 0.000 DAN N5 N NH1 0.000 DAN HN5 H HNH1 0.000 DAN C5 C CH1 0.000 DAN H5 H HCH1 0.000 DAN C6 C CH1 0.000 DAN H6 H HCH1 0.000 DAN O6 O O2 0.000 DAN C7 C CH1 0.000 DAN H7 H HCH1 0.000 DAN O7 O OH1 0.000 DAN HO7 H HOH1 0.000 DAN C8 C CH1 0.000 DAN H8 H HCH1 0.000 DAN O8 O OH1 0.000 DAN HO8 H HOH1 0.000 DAN C9 C CH2 0.000 DAN H91 H HCH2 0.000 DAN H92 H HCH2 0.000 DAN O9 O OH1 0.000 DAN HO9 H HOH1 0.000 DAN C4 C CH1 0.000 DAN H4 H HCH1 0.000 DAN O4 O OH1 0.000 DAN HO4 H HOH1 0.000 DAN C3 C CH1 0.000 DAN H3 H HCH1 0.000 DAN C2 C C 0.000 DAN C1 C C 0.000 DAN O1A O O 0.000 DAN O1B O OH1 0.000 DAN HOB1 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DAN O10 . . C10 START DAN C10 O10 . N5 . DAN C11 C10 . H111 . DAN H113 C11 . . . DAN H112 C11 . . . DAN H111 C11 . . . DAN N5 C10 . C5 . DAN HN5 N5 . . . DAN C5 N5 . C4 . DAN H5 C5 . . . DAN C6 C5 . C7 . DAN H6 C6 . . . DAN O6 C6 . . . DAN C7 C6 . C8 . DAN H7 C7 . . . DAN O7 C7 . HO7 . DAN HO7 O7 . . . DAN C8 C7 . C9 . DAN H8 C8 . . . DAN O8 C8 . HO8 . DAN HO8 O8 . . . DAN C9 C8 . O9 . DAN H91 C9 . . . DAN H92 C9 . . . DAN O9 C9 . HO9 . DAN HO9 O9 . . . DAN C4 C5 . C3 . DAN H4 C4 . . . DAN O4 C4 . HO4 . DAN HO4 O4 . . . DAN C3 C4 . C2 . DAN H3 C3 . . . DAN C2 C3 . C1 . DAN C1 C2 . O1B . DAN O1A C1 . . . DAN O1B C1 . HOB1 . DAN HOB1 O1B . . 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 DAN C10 O10 coval 1.410 0.020 DAN C11 C10 coval 1.500 0.020 DAN H113 C11 coval 1.090 0.020 DAN H112 C11 coval 1.090 0.020 DAN H111 C11 coval 1.090 0.020 DAN N5 C10 coval 1.330 0.020 DAN HN5 N5 coval 1.010 0.020 DAN C5 N5 coval 1.450 0.020 DAN H5 C5 coval 1.090 0.020 DAN C6 C5 coval 1.524 0.020 DAN H6 C6 coval 1.090 0.020 DAN O6 C6 coval 1.410 0.020 DAN C7 C6 coval 1.524 0.020 DAN H7 C7 coval 1.090 0.020 DAN O7 C7 coval 1.410 0.020 DAN HO7 O7 coval 0.980 0.020 DAN C8 C7 coval 1.524 0.020 DAN H8 C8 coval 1.090 0.020 DAN O8 C8 coval 1.410 0.020 DAN HO8 O8 coval 0.980 0.020 DAN C9 C8 coval 1.524 0.020 DAN H91 C9 coval 1.090 0.020 DAN H92 C9 coval 1.090 0.020 DAN O9 C9 coval 1.410 0.020 DAN HO9 O9 coval 0.980 0.020 DAN C4 C5 coval 1.524 0.020 DAN H4 C4 coval 1.090 0.020 DAN O4 C4 coval 1.410 0.020 DAN HO4 O4 coval 0.980 0.020 DAN C3 C4 coval 1.524 0.020 DAN H3 C3 coval 1.090 0.020 DAN C2 C3 coval 1.500 0.020 DAN C2 O6 coval 1.250 0.020 DAN C1 C2 coval 1.390 0.020 DAN O1A C1 coval 1.410 0.020 DAN O1B C1 coval 1.310 0.020 DAN HOB1 O1B 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 DAN O10 C10 C11 123.000 3.000 DAN O10 C10 N5 123.000 3.000 DAN C11 C10 N5 116.500 3.000 DAN C10 C11 H113 109.470 3.000 DAN C10 C11 H112 109.470 3.000 DAN C10 C11 H111 109.470 3.000 DAN H113 C11 H112 109.470 3.000 DAN H113 C11 H111 109.470 3.000 DAN H112 C11 H111 109.470 3.000 DAN C10 N5 HN5 120.000 3.000 DAN C10 N5 C5 121.500 3.000 DAN HN5 N5 C5 118.500 3.000 DAN N5 C5 H5 108.550 3.000 DAN N5 C5 C6 110.000 3.000 DAN N5 C5 C4 110.000 3.000 DAN H5 C5 C6 108.340 3.000 DAN H5 C5 C4 108.340 3.000 DAN C6 C5 C4 111.000 3.000 DAN C5 C6 H6 108.340 3.000 DAN C5 C6 O6 109.470 3.000 DAN C5 C6 C7 111.000 3.000 DAN H6 C6 O6 109.470 3.000 DAN H6 C6 C7 108.340 3.000 DAN O6 C6 C7 109.470 3.000 DAN C6 O6 C2 111.800 3.000 DAN C6 C7 H7 108.340 3.000 DAN C6 C7 O7 109.470 3.000 DAN C6 C7 C8 111.000 3.000 DAN H7 C7 O7 109.470 3.000 DAN H7 C7 C8 108.340 3.000 DAN O7 C7 C8 109.470 3.000 DAN C7 O7 HO7 109.470 3.000 DAN C7 C8 H8 108.340 3.000 DAN C7 C8 O8 109.470 3.000 DAN C7 C8 C9 111.000 3.000 DAN H8 C8 O8 109.470 3.000 DAN H8 C8 C9 108.340 3.000 DAN O8 C8 C9 109.470 3.000 DAN C8 O8 HO8 109.470 3.000 DAN C8 C9 H91 109.470 3.000 DAN C8 C9 H92 109.470 3.000 DAN C8 C9 O9 109.470 3.000 DAN H91 C9 H92 107.900 3.000 DAN H91 C9 O9 109.470 3.000 DAN H92 C9 O9 109.470 3.000 DAN C9 O9 HO9 109.470 3.000 DAN C5 C4 H4 108.340 3.000 DAN C5 C4 O4 109.470 3.000 DAN C5 C4 C3 111.000 3.000 DAN H4 C4 O4 109.470 3.000 DAN H4 C4 C3 108.340 3.000 DAN O4 C4 C3 109.470 3.000 DAN C4 O4 HO4 109.470 3.000 DAN C4 C3 H3 108.340 3.000 DAN C4 C3 C2 109.470 3.000 DAN H3 C3 C2 108.810 3.000 DAN C3 C2 C1 120.000 3.000 DAN C3 C2 O6 120.000 3.000 DAN C1 C2 O6 120.000 3.000 DAN C2 C1 O1A 120.500 3.000 DAN C2 C1 O1B 120.000 3.000 DAN O1A C1 O1B 119.000 3.000 DAN C1 O1B HOB1 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 DAN var_1 O10 C10 C11 H111 -174.313 20.000 1 DAN CONST_1 O10 C10 N5 C5 0.000 0.000 0 DAN var_2 C10 N5 C5 C4 -125.868 20.000 3 DAN var_3 N5 C5 C6 C7 -61.572 20.000 3 DAN var_4 C5 C6 O6 C2 -45.337 20.000 1 DAN var_5 C5 C6 C7 C8 163.522 20.000 3 DAN var_6 C6 C7 O7 HO7 -25.188 20.000 1 DAN var_7 C6 C7 C8 C9 166.082 20.000 3 DAN var_8 C7 C8 O8 HO8 -127.321 20.000 1 DAN var_9 C7 C8 C9 O9 98.585 20.000 3 DAN var_10 C8 C9 O9 HO9 -112.003 20.000 1 DAN var_11 N5 C5 C4 C3 -176.842 20.000 3 DAN var_12 C5 C4 O4 HO4 -26.547 20.000 1 DAN var_13 C5 C4 C3 C2 28.610 20.000 3 DAN var_14 C4 C3 C2 C1 167.896 20.000 3 DAN var_15 C4 C3 C2 O6 -9.043 20.000 3 DAN var_16 C3 C2 C1 O1B -89.111 20.000 1 DAN var_17 C2 C1 O1B HOB1 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 DAN chir_01 C4 C3 C5 O4 negativ DAN chir_02 C5 C4 C6 N5 positiv DAN chir_03 C6 C5 C7 O6 positiv DAN chir_04 C7 C6 C8 O7 negativ DAN chir_05 C8 C7 C9 O8 negativ 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 DAN plan-1 C1 0.020 DAN plan-1 C2 0.020 DAN plan-1 O1A 0.020 DAN plan-1 O1B 0.020 DAN plan-2 C2 0.020 DAN plan-2 C1 0.020 DAN plan-2 C3 0.020 DAN plan-2 O6 0.020 DAN plan-3 C10 0.020 DAN plan-3 C11 0.020 DAN plan-3 N5 0.020 DAN plan-3 O10 0.020 # data_comp_SIN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SIN O3 O O 0.000 SIN C4 C C 0.000 SIN O4 O OH1 0.000 SIN HO4 H HOH1 0.000 SIN C3 C CH2 0.000 SIN H31 H HCH2 0.000 SIN H32 H HCH2 0.000 SIN C2 C CH2 0.000 SIN H21 H HCH2 0.000 SIN H22 H HCH2 0.000 SIN C1 C C 0.000 SIN O1 O O 0.000 SIN O2 O OH1 0.000 SIN 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 SIN O3 n/a C4 START SIN C4 O3 C3 . SIN O4 C4 HO4 . SIN HO4 O4 . . SIN C3 C4 C2 . SIN H31 C3 . . SIN H32 C3 . . SIN C2 C3 C1 . SIN H21 C2 . . SIN H22 C2 . . SIN C1 C2 O2 . SIN O1 C1 . . SIN O2 C1 HO2 . SIN 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 SIN C4 O3 coval 1.310 0.020 SIN O4 C4 coval 1.310 0.020 SIN HO4 O4 coval 0.980 0.020 SIN C3 C4 coval 1.510 0.020 SIN H31 C3 coval 1.090 0.020 SIN H32 C3 coval 1.090 0.020 SIN C2 C3 coval 1.524 0.020 SIN H21 C2 coval 1.090 0.020 SIN H22 C2 coval 1.090 0.020 SIN C1 C2 coval 1.510 0.020 SIN O1 C1 coval 1.310 0.020 SIN O2 C1 coval 1.310 0.020 SIN 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 SIN O3 C4 O4 119.000 3.000 SIN O3 C4 C3 120.500 3.000 SIN O4 C4 C3 120.500 3.000 SIN C4 O4 HO4 109.470 3.000 SIN C4 C3 H31 109.470 3.000 SIN C4 C3 H32 109.470 3.000 SIN C4 C3 C2 109.470 3.000 SIN H31 C3 H32 107.900 3.000 SIN H31 C3 C2 109.470 3.000 SIN H32 C3 C2 109.470 3.000 SIN C3 C2 H21 109.470 3.000 SIN C3 C2 H22 109.470 3.000 SIN C3 C2 C1 109.470 3.000 SIN H21 C2 H22 107.900 3.000 SIN H21 C2 C1 109.470 3.000 SIN H22 C2 C1 109.470 3.000 SIN C2 C1 O1 120.500 3.000 SIN C2 C1 O2 120.500 3.000 SIN O1 C1 O2 119.000 3.000 SIN 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 SIN var_1 O3 C4 O4 HO4 0.000 20.000 1 SIN var_2 O3 C4 C3 C2 127.612 20.000 3 SIN var_3 C4 C3 C2 C1 -70.127 20.000 3 SIN var_4 C3 C2 C1 O2 73.424 20.000 3 SIN var_5 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 SIN plan-1 C1 0.020 SIN plan-1 O1 0.020 SIN plan-1 O2 0.020 SIN plan-1 C2 0.020 SIN plan-2 C4 0.020 SIN plan-2 C3 0.020 SIN plan-2 O3 0.020 SIN plan-2 O4 0.020 # data_comp_GPS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GPS O31 O O 0.000 GPS C3 C C 0.000 GPS O32 O OH1 0.000 GPS HO3 H HOH1 0.000 GPS CA3 C CH2 0.000 GPS HA31 H HCH2 0.000 GPS HA32 H HCH2 0.000 GPS N3 N NH1 0.000 GPS HN3 H HNH1 0.000 GPS C2 C C 0.000 GPS O2 O O 0.000 GPS CA2 C CH1 0.000 GPS HA2 H HCH1 0.000 GPS N2 N NH1 0.000 GPS HN2 H HNH1 0.000 GPS CD1 C C 0.000 GPS OE1 O O 0.000 GPS CG1 C CH2 0.000 GPS HG11 H HCH2 0.000 GPS HG12 H HCH2 0.000 GPS CB1 C CH2 0.000 GPS HB11 H HCH2 0.000 GPS HB12 H HCH2 0.000 GPS CA1 C CH1 0.000 GPS HA1 H HCH1 0.000 GPS C1 C C 0.000 GPS O12 O OH1 0.000 GPS HO2 H HOH1 0.000 GPS O11 O O 0.000 GPS N1 N NH2 0.000 GPS HN12 H HNH2 0.000 GPS HN11 H HNH2 0.000 GPS CB2 C CH2 0.000 GPS HB21 H HCH2 0.000 GPS HB22 H HCH2 0.000 GPS SG2 S S 0.000 GPS CA4 C CH1 0.000 GPS HA4 H HCH1 0.000 GPS CB4 C C 0.000 GPS CG4 C CR16 0.000 GPS HG4 H HCR6 0.000 GPS CH4 C C 0.000 GPS CZ4 C CR16 0.000 GPS HZ4 H HCR6 0.000 GPS CE4 C CR16 0.000 GPS HE4 H HCR6 0.000 GPS CD4 C CR16 0.000 GPS HD4 H HCR6 0.000 GPS CH5 C C 0.000 GPS CZ5 C CR16 0.000 GPS HZ5 H HCR6 0.000 GPS CB5 C C 0.000 GPS CA5 C CH1 0.000 GPS HA5 H HCH1 0.000 GPS O5 O OH1 0.000 GPS HO5 H HOH1 0.000 GPS CG5 C CR16 0.000 GPS HG5 H HCR6 0.000 GPS CD5 C CR16 0.000 GPS HD5 H HCR6 0.000 GPS CE5 C CR16 0.000 GPS HE5 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 GPS O31 n/a C3 START GPS C3 O31 CA3 . GPS O32 C3 HO3 . GPS HO3 O32 . . GPS CA3 C3 N3 . GPS HA31 CA3 . . GPS HA32 CA3 . . GPS N3 CA3 C2 . GPS HN3 N3 . . GPS C2 N3 CA2 . GPS O2 C2 . . GPS CA2 C2 CB2 . GPS HA2 CA2 . . GPS N2 CA2 CD1 . GPS HN2 N2 . . GPS CD1 N2 CG1 . GPS OE1 CD1 . . GPS CG1 CD1 CB1 . GPS HG11 CG1 . . GPS HG12 CG1 . . GPS CB1 CG1 CA1 . GPS HB11 CB1 . . GPS HB12 CB1 . . GPS CA1 CB1 N1 . GPS HA1 CA1 . . GPS C1 CA1 O11 . GPS O12 C1 HO2 . GPS HO2 O12 . . GPS O11 C1 . . GPS N1 CA1 HN11 . GPS HN12 N1 . . GPS HN11 N1 . . GPS CB2 CA2 SG2 . GPS HB21 CB2 . . GPS HB22 CB2 . . GPS SG2 CB2 CA4 . GPS CA4 SG2 CB4 . GPS HA4 CA4 . . GPS CB4 CA4 CH4 . GPS CG4 CB4 HG4 . GPS HG4 CG4 . . GPS CH4 CB4 CH5 . GPS CZ4 CH4 CE4 . GPS HZ4 CZ4 . . GPS CE4 CZ4 CD4 . GPS HE4 CE4 . . GPS CD4 CE4 HD4 . GPS HD4 CD4 . . GPS CH5 CH4 CB5 . GPS CZ5 CH5 HZ5 . GPS HZ5 CZ5 . . GPS CB5 CH5 CG5 . GPS CA5 CB5 O5 . GPS HA5 CA5 . . GPS O5 CA5 HO5 . GPS HO5 O5 . . GPS CG5 CB5 CD5 . GPS HG5 CG5 . . GPS CD5 CG5 CE5 . GPS HD5 CD5 . . GPS CE5 CD5 HE5 . GPS HE5 CE5 . END GPS CA4 CA5 . ADD GPS CG4 CD4 . ADD GPS CZ5 CE5 . 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 GPS C3 O31 coval 1.310 0.020 GPS O32 C3 coval 1.310 0.020 GPS HO3 O32 coval 0.980 0.020 GPS CA3 C3 coval 1.510 0.020 GPS HA31 CA3 coval 1.090 0.020 GPS HA32 CA3 coval 1.090 0.020 GPS N3 CA3 coval 1.450 0.020 GPS HN3 N3 coval 1.010 0.020 GPS C2 N3 coval 1.330 0.020 GPS O2 C2 coval 1.410 0.020 GPS CA2 C2 coval 1.500 0.020 GPS HA2 CA2 coval 1.090 0.020 GPS N2 CA2 coval 1.450 0.020 GPS HN2 N2 coval 1.010 0.020 GPS CD1 N2 coval 1.330 0.020 GPS OE1 CD1 coval 1.410 0.020 GPS CG1 CD1 coval 1.510 0.020 GPS HG11 CG1 coval 1.090 0.020 GPS HG12 CG1 coval 1.090 0.020 GPS CB1 CG1 coval 1.524 0.020 GPS HB11 CB1 coval 1.090 0.020 GPS HB12 CB1 coval 1.090 0.020 GPS CA1 CB1 coval 1.524 0.020 GPS HA1 CA1 coval 1.090 0.020 GPS C1 CA1 coval 1.500 0.020 GPS O12 C1 coval 1.310 0.020 GPS HO2 O12 coval 0.980 0.020 GPS O11 C1 coval 1.410 0.020 GPS N1 CA1 coval 1.450 0.020 GPS HN12 N1 coval 1.015 0.020 GPS HN11 N1 coval 1.015 0.020 GPS CB2 CA2 coval 1.524 0.020 GPS HB21 CB2 coval 1.090 0.020 GPS HB22 CB2 coval 1.090 0.020 GPS SG2 CB2 coval 1.810 0.020 GPS CA4 SG2 coval 1.665 0.020 GPS CA4 CA5 coval 1.524 0.020 GPS HA4 CA4 coval 1.090 0.020 GPS CB4 CA4 coval 1.500 0.020 GPS CG4 CB4 coval 1.365 0.020 GPS CG4 CD4 coval 1.390 0.020 GPS HG4 CG4 coval 1.090 0.020 GPS CH4 CB4 coval 1.390 0.020 GPS CZ4 CH4 coval 1.365 0.020 GPS HZ4 CZ4 coval 1.090 0.020 GPS CE4 CZ4 coval 1.390 0.020 GPS HE4 CE4 coval 1.090 0.020 GPS CD4 CE4 coval 1.390 0.020 GPS HD4 CD4 coval 1.090 0.020 GPS CH5 CH4 coval 1.390 0.020 GPS CZ5 CH5 coval 1.365 0.020 GPS CZ5 CE5 coval 1.390 0.020 GPS HZ5 CZ5 coval 1.090 0.020 GPS CB5 CH5 coval 1.390 0.020 GPS CA5 CB5 coval 1.500 0.020 GPS HA5 CA5 coval 1.090 0.020 GPS O5 CA5 coval 1.410 0.020 GPS HO5 O5 coval 0.980 0.020 GPS CG5 CB5 coval 1.365 0.020 GPS HG5 CG5 coval 1.090 0.020 GPS CD5 CG5 coval 1.390 0.020 GPS HD5 CD5 coval 1.090 0.020 GPS CE5 CD5 coval 1.390 0.020 GPS HE5 CE5 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 GPS O31 C3 O32 119.000 3.000 GPS O31 C3 CA3 120.500 3.000 GPS O32 C3 CA3 120.500 3.000 GPS C3 O32 HO3 109.470 3.000 GPS C3 CA3 HA31 109.470 3.000 GPS C3 CA3 HA32 109.470 3.000 GPS C3 CA3 N3 111.600 3.000 GPS HA31 CA3 HA32 107.900 3.000 GPS HA31 CA3 N3 109.470 3.000 GPS HA32 CA3 N3 109.470 3.000 GPS CA3 N3 HN3 118.500 3.000 GPS CA3 N3 C2 121.500 3.000 GPS HN3 N3 C2 120.000 3.000 GPS N3 C2 O2 123.000 3.000 GPS N3 C2 CA2 116.500 3.000 GPS O2 C2 CA2 120.500 3.000 GPS C2 CA2 HA2 108.810 3.000 GPS C2 CA2 N2 111.600 3.000 GPS C2 CA2 CB2 109.470 3.000 GPS HA2 CA2 N2 108.550 3.000 GPS HA2 CA2 CB2 108.340 3.000 GPS N2 CA2 CB2 110.000 3.000 GPS CA2 N2 HN2 118.500 3.000 GPS CA2 N2 CD1 121.500 3.000 GPS HN2 N2 CD1 120.000 3.000 GPS N2 CD1 OE1 123.000 3.000 GPS N2 CD1 CG1 116.500 3.000 GPS OE1 CD1 CG1 120.500 3.000 GPS CD1 CG1 HG11 109.470 3.000 GPS CD1 CG1 HG12 109.470 3.000 GPS CD1 CG1 CB1 109.470 3.000 GPS HG11 CG1 HG12 107.900 3.000 GPS HG11 CG1 CB1 109.470 3.000 GPS HG12 CG1 CB1 109.470 3.000 GPS CG1 CB1 HB11 109.470 3.000 GPS CG1 CB1 HB12 109.470 3.000 GPS CG1 CB1 CA1 111.000 3.000 GPS HB11 CB1 HB12 107.900 3.000 GPS HB11 CB1 CA1 109.470 3.000 GPS HB12 CB1 CA1 109.470 3.000 GPS CB1 CA1 HA1 108.340 3.000 GPS CB1 CA1 C1 109.470 3.000 GPS CB1 CA1 N1 109.470 3.000 GPS HA1 CA1 C1 108.810 3.000 GPS HA1 CA1 N1 109.470 3.000 GPS C1 CA1 N1 109.470 3.000 GPS CA1 C1 O12 120.000 3.000 GPS CA1 C1 O11 120.500 3.000 GPS O12 C1 O11 119.000 3.000 GPS C1 O12 HO2 109.470 3.000 GPS CA1 N1 HN12 120.000 3.000 GPS CA1 N1 HN11 120.000 3.000 GPS HN12 N1 HN11 120.000 3.000 GPS CA2 CB2 HB21 109.470 3.000 GPS CA2 CB2 HB22 109.470 3.000 GPS CA2 CB2 SG2 112.500 3.000 GPS HB21 CB2 HB22 107.900 3.000 GPS HB21 CB2 SG2 109.470 3.000 GPS HB22 CB2 SG2 109.470 3.000 GPS CB2 SG2 CA4 90.000 3.000 GPS SG2 CA4 HA4 109.500 3.000 GPS SG2 CA4 CB4 109.500 3.000 GPS SG2 CA4 CA5 109.500 3.000 GPS HA4 CA4 CB4 108.810 3.000 GPS HA4 CA4 CA5 108.340 3.000 GPS CB4 CA4 CA5 109.470 3.000 GPS CA4 CB4 CG4 120.000 3.000 GPS CA4 CB4 CH4 120.000 3.000 GPS CG4 CB4 CH4 120.000 3.000 GPS CB4 CG4 HG4 120.000 3.000 GPS CB4 CG4 CD4 120.000 3.000 GPS HG4 CG4 CD4 120.000 3.000 GPS CB4 CH4 CZ4 120.000 3.000 GPS CB4 CH4 CH5 120.000 3.000 GPS CZ4 CH4 CH5 120.000 3.000 GPS CH4 CZ4 HZ4 120.000 3.000 GPS CH4 CZ4 CE4 120.000 3.000 GPS HZ4 CZ4 CE4 120.000 3.000 GPS CZ4 CE4 HE4 120.000 3.000 GPS CZ4 CE4 CD4 120.000 3.000 GPS HE4 CE4 CD4 120.000 3.000 GPS CE4 CD4 HD4 120.000 3.000 GPS CE4 CD4 CG4 120.000 3.000 GPS HD4 CD4 CG4 120.000 3.000 GPS CH4 CH5 CZ5 120.000 3.000 GPS CH4 CH5 CB5 120.000 3.000 GPS CZ5 CH5 CB5 120.000 3.000 GPS CH5 CZ5 HZ5 120.000 3.000 GPS CH5 CZ5 CE5 120.000 3.000 GPS HZ5 CZ5 CE5 120.000 3.000 GPS CH5 CB5 CA5 120.000 3.000 GPS CH5 CB5 CG5 120.000 3.000 GPS CA5 CB5 CG5 120.000 3.000 GPS CB5 CA5 HA5 108.810 3.000 GPS CB5 CA5 O5 109.470 3.000 GPS CB5 CA5 CA4 109.470 3.000 GPS HA5 CA5 O5 109.470 3.000 GPS HA5 CA5 CA4 108.340 3.000 GPS O5 CA5 CA4 109.470 3.000 GPS CA5 O5 HO5 109.470 3.000 GPS CB5 CG5 HG5 120.000 3.000 GPS CB5 CG5 CD5 120.000 3.000 GPS HG5 CG5 CD5 120.000 3.000 GPS CG5 CD5 HD5 120.000 3.000 GPS CG5 CD5 CE5 120.000 3.000 GPS HD5 CD5 CE5 120.000 3.000 GPS CD5 CE5 HE5 120.000 3.000 GPS CD5 CE5 CZ5 120.000 3.000 GPS HE5 CE5 CZ5 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 GPS var_1 O31 C3 O32 HO3 0.000 20.000 1 GPS var_2 O31 C3 CA3 N3 3.679 20.000 3 GPS var_3 C3 CA3 N3 C2 -106.935 20.000 3 GPS CONST_1 CA3 N3 C2 CA2 180.000 0.000 0 GPS var_4 N3 C2 CA2 CB2 142.410 20.000 3 GPS var_5 C2 CA2 N2 CD1 -125.958 20.000 3 GPS CONST_2 CA2 N2 CD1 CG1 180.000 0.000 0 GPS var_6 N2 CD1 CG1 CB1 143.439 20.000 3 GPS var_7 CD1 CG1 CB1 CA1 168.207 20.000 3 GPS var_8 CG1 CB1 CA1 N1 -150.313 20.000 3 GPS var_9 CB1 CA1 C1 O11 -94.325 20.000 3 GPS var_10 CA1 C1 O12 HO2 0.000 20.000 1 GPS var_11 CB1 CA1 N1 HN11 0.000 20.000 1 GPS var_12 C2 CA2 CB2 SG2 -171.590 20.000 3 GPS var_13 CA2 CB2 SG2 CA4 -85.652 20.000 3 GPS var_14 CB2 SG2 CA4 CB4 -86.096 20.000 1 GPS var_15 CB2 SG2 CA4 CA5 153.789 20.000 1 GPS var_16 SG2 CA4 CB4 CH4 -89.272 20.000 3 GPS CONST_3 CA4 CB4 CG4 CD4 -178.794 0.000 0 GPS var_17 CA4 CB4 CH4 CH5 6.021 20.000 1 GPS CONST_4 CB4 CH4 CZ4 CE4 4.808 0.000 0 GPS CONST_5 CH4 CZ4 CE4 CD4 0.000 0.000 0 GPS CONST_6 CZ4 CE4 CD4 CG4 0.000 0.000 0 GPS var_18 CB4 CH4 CH5 CB5 -18.532 20.000 1 GPS CONST_7 CH4 CH5 CZ5 CE5 -172.656 0.000 0 GPS CONST_8 CH4 CH5 CB5 CG5 175.960 0.000 0 GPS var_19 CH5 CB5 CA5 O5 -74.933 20.000 3 GPS var_20 CH5 CB5 CA5 CA4 36.329 20.000 3 GPS var_21 CB5 CA5 O5 HO5 0.000 20.000 1 GPS CONST_9 CH5 CB5 CG5 CD5 -4.864 0.000 0 GPS CONST_10 CB5 CG5 CD5 CE5 0.000 0.000 0 GPS CONST_11 CG5 CD5 CE5 CZ5 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 GPS plan-1 C1 0.020 GPS plan-1 CA1 0.020 GPS plan-1 O11 0.020 GPS plan-1 O12 0.020 GPS plan-2 CD1 0.020 GPS plan-2 CG1 0.020 GPS plan-2 OE1 0.020 GPS plan-2 N2 0.020 GPS plan-3 C2 0.020 GPS plan-3 CA2 0.020 GPS plan-3 O2 0.020 GPS plan-3 N3 0.020 GPS plan-4 C3 0.020 GPS plan-4 CA3 0.020 GPS plan-4 O31 0.020 GPS plan-4 O32 0.020 GPS plan-5 CB4 0.020 GPS plan-5 CA4 0.020 GPS plan-5 CG4 0.020 GPS plan-5 CH4 0.020 GPS plan-5 CD4 0.020 GPS plan-5 CE4 0.020 GPS plan-5 CZ4 0.020 GPS plan-6 CH5 0.020 GPS plan-6 CH4 0.020 GPS plan-6 CZ5 0.020 GPS plan-6 CB5 0.020 GPS plan-6 CE5 0.020 GPS plan-6 CD5 0.020 GPS plan-6 CG5 0.020 # data_comp_FK5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FK5 O9 O O 0.000 FK5 C22 C C 0.000 FK5 C23 C CH2 0.000 FK5 H231 H HCH2 0.000 FK5 H232 H HCH2 0.000 FK5 C24 C CH1 0.000 FK5 H24 H HCH1 0.000 FK5 O10 O OH1 0.000 FK5 HO10 H HOH1 0.000 FK5 C25 C CH1 0.000 FK5 H25 H HCH1 0.000 FK5 C41 C CH3 0.000 FK5 H413 H HCH3 0.000 FK5 H412 H HCH3 0.000 FK5 H411 H HCH3 0.000 FK5 C26 C CH1 0.000 FK5 H26 H HCH1 0.000 FK5 C27 C C 0.000 FK5 C42 C CH3 0.000 FK5 H423 H HCH3 0.000 FK5 H422 H HCH3 0.000 FK5 H421 H HCH3 0.000 FK5 C28 C C1 0.000 FK5 H28 H HC1 0.000 FK5 C29 C CH1 0.000 FK5 H29 H HCH1 0.000 FK5 C30 C CH2 0.000 FK5 H301 H HCH2 0.000 FK5 H302 H HCH2 0.000 FK5 C31 C CH1 0.000 FK5 H31? H HCH1 0.000 FK5 O11 O O2 0.000 FK5 C45 C CH3 0.000 FK5 H453 H HCH3 0.000 FK5 H452 H HCH3 0.000 FK5 H451 H HCH3 0.000 FK5 C32 C CH1 0.000 FK5 H32? H HCH1 0.000 FK5 O12 O OH1 0.000 FK5 HO12 H HOH1 0.000 FK5 C33 C CH2 0.000 FK5 H331 H HCH2 0.000 FK5 H332 H HCH2 0.000 FK5 C34 C CH2 0.000 FK5 H342 H HCH2 0.000 FK5 H341 H HCH2 0.000 FK5 O1 O O2 0.000 FK5 C1 C C 0.000 FK5 O2 O O 0.000 FK5 C21 C CH1 0.000 FK5 H21 H HCH1 0.000 FK5 C38 C CH2 0.000 FK5 H381 H HCH2 0.000 FK5 H382 H HCH2 0.000 FK5 C39 C C1 0.000 FK5 H39 H HC1 0.000 FK5 C40 C C2 0.000 FK5 H402 H HC2 0.000 FK5 H401 H HC2 0.000 FK5 C20 C C1 0.000 FK5 H20 H HC1 0.000 FK5 C19 C C 0.000 FK5 C37 C CH3 0.000 FK5 H373 H HCH3 0.000 FK5 H372 H HCH3 0.000 FK5 H371 H HCH3 0.000 FK5 C18 C CH2 0.000 FK5 H181 H HCH2 0.000 FK5 H182 H HCH2 0.000 FK5 C17 C CH1 0.000 FK5 H17 H HCH1 0.000 FK5 C36 C CH3 0.000 FK5 H363 H HCH3 0.000 FK5 H362 H HCH3 0.000 FK5 H361 H HCH3 0.000 FK5 C16 C CH2 0.000 FK5 H161 H HCH2 0.000 FK5 H162 H HCH2 0.000 FK5 C15 C CH1 0.000 FK5 H15 H HCH1 0.000 FK5 O8 O O2 0.000 FK5 C44 C CH3 0.000 FK5 H443 H HCH3 0.000 FK5 H442 H HCH3 0.000 FK5 H441 H HCH3 0.000 FK5 C14 C CH1 0.000 FK5 H14 H HCH1 0.000 FK5 O5 O O2 0.000 FK5 C13 C CH1 0.000 FK5 H13 H HCH1 0.000 FK5 O7 O O2 0.000 FK5 C43 C CH3 0.000 FK5 H433 H HCH3 0.000 FK5 H432 H HCH3 0.000 FK5 H431 H HCH3 0.000 FK5 C12 C CH2 0.000 FK5 H121 H HCH2 0.000 FK5 H122 H HCH2 0.000 FK5 C11 C CH1 0.000 FK5 H11 H HCH1 0.000 FK5 C35 C CH3 0.000 FK5 H353 H HCH3 0.000 FK5 H352 H HCH3 0.000 FK5 H351 H HCH3 0.000 FK5 C10 C CT 0.000 FK5 O6 O OH1 0.000 FK5 HO6 H HOH1 0.000 FK5 C9 C C 0.000 FK5 O4 O O 0.000 FK5 C8 C C 0.000 FK5 O3 O O 0.000 FK5 N7 N NT 0.000 FK5 C6 C CH2 0.000 FK5 H61 H HCH2 0.000 FK5 H62 H HCH2 0.000 FK5 C5 C CH2 0.000 FK5 H51 H HCH2 0.000 FK5 H52 H HCH2 0.000 FK5 C4 C CH2 0.000 FK5 H41 H HCH2 0.000 FK5 H42 H HCH2 0.000 FK5 C3 C CH2 0.000 FK5 H31 H HCH2 0.000 FK5 H32 H HCH2 0.000 FK5 C2 C CH1 0.000 FK5 H2 H HCH1 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 FK5 O9 n/a C22 START FK5 C22 O9 C21 . FK5 C23 C22 C24 . FK5 H231 C23 . . FK5 H232 C23 . . FK5 C24 C23 C25 . FK5 H24 C24 . . FK5 O10 C24 HO10 . FK5 HO10 O10 . . FK5 C25 C24 C26 . FK5 H25 C25 . . FK5 C41 C25 H411 . FK5 H413 C41 . . FK5 H412 C41 . . FK5 H411 C41 . . FK5 C26 C25 O1 . FK5 H26 C26 . . FK5 C27 C26 C28 . FK5 C42 C27 H421 . FK5 H423 C42 . . FK5 H422 C42 . . FK5 H421 C42 . . FK5 C28 C27 C29 . FK5 H28 C28 . . FK5 C29 C28 C30 . FK5 H29 C29 . . FK5 C30 C29 C31 . FK5 H301 C30 . . FK5 H302 C30 . . FK5 C31 C30 C32 . FK5 H31? C31 . . FK5 O11 C31 C45 . FK5 C45 O11 H451 . FK5 H453 C45 . . FK5 H452 C45 . . FK5 H451 C45 . . FK5 C32 C31 C33 . FK5 H32? C32 . . FK5 O12 C32 HO12 . FK5 HO12 O12 . . FK5 C33 C32 C34 . FK5 H331 C33 . . FK5 H332 C33 . . FK5 C34 C33 H341 . FK5 H342 C34 . . FK5 H341 C34 . . FK5 O1 C26 C1 . FK5 C1 O1 O2 . FK5 O2 C1 . . FK5 C21 C22 C20 . FK5 H21 C21 . . FK5 C38 C21 C39 . FK5 H381 C38 . . FK5 H382 C38 . . FK5 C39 C38 C40 . FK5 H39 C39 . . FK5 C40 C39 H401 . FK5 H402 C40 . . FK5 H401 C40 . . FK5 C20 C21 C19 . FK5 H20 C20 . . FK5 C19 C20 C18 . FK5 C37 C19 H371 . FK5 H373 C37 . . FK5 H372 C37 . . FK5 H371 C37 . . FK5 C18 C19 C17 . FK5 H181 C18 . . FK5 H182 C18 . . FK5 C17 C18 C16 . FK5 H17 C17 . . FK5 C36 C17 H361 . FK5 H363 C36 . . FK5 H362 C36 . . FK5 H361 C36 . . FK5 C16 C17 C15 . FK5 H161 C16 . . FK5 H162 C16 . . FK5 C15 C16 C14 . FK5 H15 C15 . . FK5 O8 C15 C44 . FK5 C44 O8 H441 . FK5 H443 C44 . . FK5 H442 C44 . . FK5 H441 C44 . . FK5 C14 C15 C13 . FK5 H14 C14 . . FK5 O5 C14 . . FK5 C13 C14 C12 . FK5 H13 C13 . . FK5 O7 C13 C43 . FK5 C43 O7 H431 . FK5 H433 C43 . . FK5 H432 C43 . . FK5 H431 C43 . . FK5 C12 C13 C11 . FK5 H121 C12 . . FK5 H122 C12 . . FK5 C11 C12 C10 . FK5 H11 C11 . . FK5 C35 C11 H351 . FK5 H353 C35 . . FK5 H352 C35 . . FK5 H351 C35 . . FK5 C10 C11 C9 . FK5 O6 C10 HO6 . FK5 HO6 O6 . . FK5 C9 C10 C8 . FK5 O4 C9 . . FK5 C8 C9 N7 . FK5 O3 C8 . . FK5 N7 C8 C6 . FK5 C6 N7 C5 . FK5 H61 C6 . . FK5 H62 C6 . . FK5 C5 C6 C4 . FK5 H51 C5 . . FK5 H52 C5 . . FK5 C4 C5 C3 . FK5 H41 C4 . . FK5 H42 C4 . . FK5 C3 C4 C2 . FK5 H31 C3 . . FK5 H32 C3 . . FK5 C2 C3 H2 . FK5 H2 C2 . END FK5 C1 C2 . ADD FK5 C2 N7 . ADD FK5 C10 O5 . ADD FK5 C29 C34 . 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 FK5 C22 O9 coval 1.410 0.020 FK5 C23 C22 coval 1.510 0.020 FK5 H231 C23 coval 1.090 0.020 FK5 H232 C23 coval 1.090 0.020 FK5 C24 C23 coval 1.524 0.020 FK5 H24 C24 coval 1.090 0.020 FK5 O10 C24 coval 1.410 0.020 FK5 HO10 O10 coval 0.980 0.020 FK5 C25 C24 coval 1.524 0.020 FK5 H25 C25 coval 1.090 0.020 FK5 C41 C25 coval 1.524 0.020 FK5 H413 C41 coval 1.090 0.020 FK5 H412 C41 coval 1.090 0.020 FK5 H411 C41 coval 1.090 0.020 FK5 C26 C25 coval 1.524 0.020 FK5 H26 C26 coval 1.090 0.020 FK5 C27 C26 coval 1.500 0.020 FK5 C42 C27 coval 1.500 0.020 FK5 H423 C42 coval 1.090 0.020 FK5 H422 C42 coval 1.090 0.020 FK5 H421 C42 coval 1.090 0.020 FK5 C28 C27 coval 1.470 0.020 FK5 H28 C28 coval 1.090 0.020 FK5 C29 C28 coval 1.500 0.020 FK5 C29 C34 coval 1.524 0.020 FK5 H29 C29 coval 1.090 0.020 FK5 C30 C29 coval 1.524 0.020 FK5 H301 C30 coval 1.090 0.020 FK5 H302 C30 coval 1.090 0.020 FK5 C31 C30 coval 1.524 0.020 FK5 H31? C31 coval 1.090 0.020 FK5 O11 C31 coval 1.410 0.020 FK5 C45 O11 coval 1.410 0.020 FK5 H453 C45 coval 1.090 0.020 FK5 H452 C45 coval 1.090 0.020 FK5 H451 C45 coval 1.090 0.020 FK5 C32 C31 coval 1.524 0.020 FK5 H32? C32 coval 1.090 0.020 FK5 O12 C32 coval 1.410 0.020 FK5 HO12 O12 coval 0.980 0.020 FK5 C33 C32 coval 1.524 0.020 FK5 H331 C33 coval 1.090 0.020 FK5 H332 C33 coval 1.090 0.020 FK5 C34 C33 coval 1.524 0.020 FK5 H342 C34 coval 1.090 0.020 FK5 H341 C34 coval 1.090 0.020 FK5 O1 C26 coval 1.410 0.020 FK5 C1 O1 coval 1.250 0.020 FK5 C1 C2 coval 1.500 0.020 FK5 O2 C1 coval 1.410 0.020 FK5 C21 C22 coval 1.500 0.020 FK5 H21 C21 coval 1.090 0.020 FK5 C38 C21 coval 1.524 0.020 FK5 H381 C38 coval 1.090 0.020 FK5 H382 C38 coval 1.090 0.020 FK5 C39 C38 coval 1.510 0.020 FK5 H39 C39 coval 1.090 0.020 FK5 C40 C39 coval 1.470 0.020 FK5 H402 C40 coval 1.090 0.020 FK5 H401 C40 coval 1.090 0.020 FK5 C20 C21 coval 1.500 0.020 FK5 H20 C20 coval 1.090 0.020 FK5 C19 C20 coval 1.470 0.020 FK5 C37 C19 coval 1.500 0.020 FK5 H373 C37 coval 1.090 0.020 FK5 H372 C37 coval 1.090 0.020 FK5 H371 C37 coval 1.090 0.020 FK5 C18 C19 coval 1.510 0.020 FK5 H181 C18 coval 1.090 0.020 FK5 H182 C18 coval 1.090 0.020 FK5 C17 C18 coval 1.524 0.020 FK5 H17 C17 coval 1.090 0.020 FK5 C36 C17 coval 1.524 0.020 FK5 H363 C36 coval 1.090 0.020 FK5 H362 C36 coval 1.090 0.020 FK5 H361 C36 coval 1.090 0.020 FK5 C16 C17 coval 1.524 0.020 FK5 H161 C16 coval 1.090 0.020 FK5 H162 C16 coval 1.090 0.020 FK5 C15 C16 coval 1.524 0.020 FK5 H15 C15 coval 1.090 0.020 FK5 O8 C15 coval 1.410 0.020 FK5 C44 O8 coval 1.410 0.020 FK5 H443 C44 coval 1.090 0.020 FK5 H442 C44 coval 1.090 0.020 FK5 H441 C44 coval 1.090 0.020 FK5 C14 C15 coval 1.524 0.020 FK5 H14 C14 coval 1.090 0.020 FK5 O5 C14 coval 1.410 0.020 FK5 C13 C14 coval 1.524 0.020 FK5 H13 C13 coval 1.090 0.020 FK5 O7 C13 coval 1.410 0.020 FK5 C43 O7 coval 1.410 0.020 FK5 H433 C43 coval 1.090 0.020 FK5 H432 C43 coval 1.090 0.020 FK5 H431 C43 coval 1.090 0.020 FK5 C12 C13 coval 1.524 0.020 FK5 H121 C12 coval 1.090 0.020 FK5 H122 C12 coval 1.090 0.020 FK5 C11 C12 coval 1.524 0.020 FK5 H11 C11 coval 1.090 0.020 FK5 C35 C11 coval 1.524 0.020 FK5 H353 C35 coval 1.090 0.020 FK5 H352 C35 coval 1.090 0.020 FK5 H351 C35 coval 1.090 0.020 FK5 C10 C11 coval 1.524 0.020 FK5 C10 O5 coval 1.410 0.020 FK5 O6 C10 coval 1.450 0.020 FK5 HO6 O6 coval 0.980 0.020 FK5 C9 C10 coval 1.520 0.020 FK5 O4 C9 coval 1.410 0.020 FK5 C8 C9 coval 1.390 0.020 FK5 O3 C8 coval 1.410 0.020 FK5 N7 C8 coval 1.330 0.020 FK5 C6 N7 coval 1.470 0.020 FK5 H61 C6 coval 1.090 0.020 FK5 H62 C6 coval 1.090 0.020 FK5 C5 C6 coval 1.524 0.020 FK5 H51 C5 coval 1.090 0.020 FK5 H52 C5 coval 1.090 0.020 FK5 C4 C5 coval 1.524 0.020 FK5 H41 C4 coval 1.090 0.020 FK5 H42 C4 coval 1.090 0.020 FK5 C3 C4 coval 1.524 0.020 FK5 H31 C3 coval 1.090 0.020 FK5 H32 C3 coval 1.090 0.020 FK5 C2 C3 coval 1.524 0.020 FK5 C2 N7 coval 1.470 0.020 FK5 H2 C2 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 FK5 O9 C22 C23 120.500 3.000 FK5 O9 C22 C21 120.500 3.000 FK5 C23 C22 C21 120.000 3.000 FK5 C22 C23 H231 109.470 3.000 FK5 C22 C23 H232 109.470 3.000 FK5 C22 C23 C24 109.470 3.000 FK5 H231 C23 H232 107.900 3.000 FK5 H231 C23 C24 109.470 3.000 FK5 H232 C23 C24 109.470 3.000 FK5 C23 C24 H24 108.340 3.000 FK5 C23 C24 O10 109.470 3.000 FK5 C23 C24 C25 111.000 3.000 FK5 H24 C24 O10 109.470 3.000 FK5 H24 C24 C25 108.340 3.000 FK5 O10 C24 C25 109.470 3.000 FK5 C24 O10 HO10 109.470 3.000 FK5 C24 C25 H25 108.340 3.000 FK5 C24 C25 C41 111.000 3.000 FK5 C24 C25 C26 111.000 3.000 FK5 H25 C25 C41 108.340 3.000 FK5 H25 C25 C26 108.340 3.000 FK5 C41 C25 C26 111.000 3.000 FK5 C25 C41 H413 109.470 3.000 FK5 C25 C41 H412 109.470 3.000 FK5 C25 C41 H411 109.470 3.000 FK5 H413 C41 H412 109.470 3.000 FK5 H413 C41 H411 109.470 3.000 FK5 H412 C41 H411 109.470 3.000 FK5 C25 C26 H26 108.340 3.000 FK5 C25 C26 C27 109.470 3.000 FK5 C25 C26 O1 109.470 3.000 FK5 H26 C26 C27 108.810 3.000 FK5 H26 C26 O1 109.470 3.000 FK5 C27 C26 O1 109.500 3.000 FK5 C26 C27 C42 120.000 3.000 FK5 C26 C27 C28 120.000 3.000 FK5 C42 C27 C28 120.000 3.000 FK5 C27 C42 H423 109.470 3.000 FK5 C27 C42 H422 109.470 3.000 FK5 C27 C42 H421 109.470 3.000 FK5 H423 C42 H422 109.470 3.000 FK5 H423 C42 H421 109.470 3.000 FK5 H422 C42 H421 109.470 3.000 FK5 C27 C28 H28 120.000 3.000 FK5 C27 C28 C29 120.500 3.000 FK5 H28 C28 C29 120.000 3.000 FK5 C28 C29 H29 108.810 3.000 FK5 C28 C29 C30 109.470 3.000 FK5 C28 C29 C34 109.470 3.000 FK5 H29 C29 C30 108.340 3.000 FK5 H29 C29 C34 108.340 3.000 FK5 C30 C29 C34 109.470 3.000 FK5 C29 C30 H301 109.470 3.000 FK5 C29 C30 H302 109.470 3.000 FK5 C29 C30 C31 111.000 3.000 FK5 H301 C30 H302 107.900 3.000 FK5 H301 C30 C31 109.470 3.000 FK5 H302 C30 C31 109.470 3.000 FK5 C30 C31 H31? 108.340 3.000 FK5 C30 C31 O11 109.470 3.000 FK5 C30 C31 C32 111.000 3.000 FK5 H31? C31 O11 109.470 3.000 FK5 H31? C31 C32 108.340 3.000 FK5 O11 C31 C32 109.470 3.000 FK5 C31 O11 C45 111.800 3.000 FK5 O11 C45 H453 109.470 3.000 FK5 O11 C45 H452 109.470 3.000 FK5 O11 C45 H451 109.470 3.000 FK5 H453 C45 H452 109.470 3.000 FK5 H453 C45 H451 109.470 3.000 FK5 H452 C45 H451 109.470 3.000 FK5 C31 C32 H32? 108.340 3.000 FK5 C31 C32 O12 109.470 3.000 FK5 C31 C32 C33 111.000 3.000 FK5 H32? C32 O12 109.470 3.000 FK5 H32? C32 C33 108.340 3.000 FK5 O12 C32 C33 109.470 3.000 FK5 C32 O12 HO12 109.470 3.000 FK5 C32 C33 H331 109.470 3.000 FK5 C32 C33 H332 109.470 3.000 FK5 C32 C33 C34 111.000 3.000 FK5 H331 C33 H332 107.900 3.000 FK5 H331 C33 C34 109.470 3.000 FK5 H332 C33 C34 109.470 3.000 FK5 C33 C34 H342 109.470 3.000 FK5 C33 C34 H341 109.470 3.000 FK5 C33 C34 C29 111.000 3.000 FK5 H342 C34 H341 107.900 3.000 FK5 H342 C34 C29 109.470 3.000 FK5 H341 C34 C29 109.470 3.000 FK5 C26 O1 C1 111.800 3.000 FK5 O1 C1 O2 119.000 3.000 FK5 O1 C1 C2 120.000 3.000 FK5 O2 C1 C2 120.500 3.000 FK5 C22 C21 H21 108.810 3.000 FK5 C22 C21 C38 109.470 3.000 FK5 C22 C21 C20 109.500 3.000 FK5 H21 C21 C38 108.340 3.000 FK5 H21 C21 C20 108.810 3.000 FK5 C38 C21 C20 109.470 3.000 FK5 C21 C38 H381 109.470 3.000 FK5 C21 C38 H382 109.470 3.000 FK5 C21 C38 C39 109.470 3.000 FK5 H381 C38 H382 107.900 3.000 FK5 H381 C38 C39 109.470 3.000 FK5 H382 C38 C39 109.470 3.000 FK5 C38 C39 H39 120.000 3.000 FK5 C38 C39 C40 120.000 3.000 FK5 H39 C39 C40 120.000 3.000 FK5 C39 C40 H402 120.000 3.000 FK5 C39 C40 H401 120.000 3.000 FK5 H402 C40 H401 120.000 3.000 FK5 C21 C20 H20 120.000 3.000 FK5 C21 C20 C19 120.500 3.000 FK5 H20 C20 C19 120.000 3.000 FK5 C20 C19 C37 120.000 3.000 FK5 C20 C19 C18 120.000 3.000 FK5 C37 C19 C18 120.000 3.000 FK5 C19 C37 H373 109.470 3.000 FK5 C19 C37 H372 109.470 3.000 FK5 C19 C37 H371 109.470 3.000 FK5 H373 C37 H372 109.470 3.000 FK5 H373 C37 H371 109.470 3.000 FK5 H372 C37 H371 109.470 3.000 FK5 C19 C18 H181 109.470 3.000 FK5 C19 C18 H182 109.470 3.000 FK5 C19 C18 C17 109.470 3.000 FK5 H181 C18 H182 107.900 3.000 FK5 H181 C18 C17 109.470 3.000 FK5 H182 C18 C17 109.470 3.000 FK5 C18 C17 H17 108.340 3.000 FK5 C18 C17 C36 111.000 3.000 FK5 C18 C17 C16 109.470 3.000 FK5 H17 C17 C36 108.340 3.000 FK5 H17 C17 C16 108.340 3.000 FK5 C36 C17 C16 111.000 3.000 FK5 C17 C36 H363 109.470 3.000 FK5 C17 C36 H362 109.470 3.000 FK5 C17 C36 H361 109.470 3.000 FK5 H363 C36 H362 109.470 3.000 FK5 H363 C36 H361 109.470 3.000 FK5 H362 C36 H361 109.470 3.000 FK5 C17 C16 H161 109.470 3.000 FK5 C17 C16 H162 109.470 3.000 FK5 C17 C16 C15 111.000 3.000 FK5 H161 C16 H162 107.900 3.000 FK5 H161 C16 C15 109.470 3.000 FK5 H162 C16 C15 109.470 3.000 FK5 C16 C15 H15 108.340 3.000 FK5 C16 C15 O8 109.470 3.000 FK5 C16 C15 C14 111.000 3.000 FK5 H15 C15 O8 109.470 3.000 FK5 H15 C15 C14 108.340 3.000 FK5 O8 C15 C14 109.470 3.000 FK5 C15 O8 C44 111.800 3.000 FK5 O8 C44 H443 109.470 3.000 FK5 O8 C44 H442 109.470 3.000 FK5 O8 C44 H441 109.470 3.000 FK5 H443 C44 H442 109.470 3.000 FK5 H443 C44 H441 109.470 3.000 FK5 H442 C44 H441 109.470 3.000 FK5 C15 C14 H14 108.340 3.000 FK5 C15 C14 O5 109.470 3.000 FK5 C15 C14 C13 111.000 3.000 FK5 H14 C14 O5 109.470 3.000 FK5 H14 C14 C13 108.340 3.000 FK5 O5 C14 C13 109.470 3.000 FK5 C14 O5 C10 111.800 3.000 FK5 C14 C13 H13 108.340 3.000 FK5 C14 C13 O7 109.470 3.000 FK5 C14 C13 C12 111.000 3.000 FK5 H13 C13 O7 109.470 3.000 FK5 H13 C13 C12 108.340 3.000 FK5 O7 C13 C12 109.470 3.000 FK5 C13 O7 C43 111.800 3.000 FK5 O7 C43 H433 109.470 3.000 FK5 O7 C43 H432 109.470 3.000 FK5 O7 C43 H431 109.470 3.000 FK5 H433 C43 H432 109.470 3.000 FK5 H433 C43 H431 109.470 3.000 FK5 H432 C43 H431 109.470 3.000 FK5 C13 C12 H121 109.470 3.000 FK5 C13 C12 H122 109.470 3.000 FK5 C13 C12 C11 111.000 3.000 FK5 H121 C12 H122 107.900 3.000 FK5 H121 C12 C11 109.470 3.000 FK5 H122 C12 C11 109.470 3.000 FK5 C12 C11 H11 108.340 3.000 FK5 C12 C11 C35 111.000 3.000 FK5 C12 C11 C10 111.000 3.000 FK5 H11 C11 C35 108.340 3.000 FK5 H11 C11 C10 108.340 3.000 FK5 C35 C11 C10 111.000 3.000 FK5 C11 C35 H353 109.470 3.000 FK5 C11 C35 H352 109.470 3.000 FK5 C11 C35 H351 109.470 3.000 FK5 H353 C35 H352 109.470 3.000 FK5 H353 C35 H351 109.470 3.000 FK5 H352 C35 H351 109.470 3.000 FK5 C11 C10 O6 109.470 3.000 FK5 C11 C10 C9 109.470 3.000 FK5 C11 C10 O5 109.470 3.000 FK5 O6 C10 C9 109.470 3.000 FK5 O6 C10 O5 109.470 3.000 FK5 C9 C10 O5 109.470 3.000 FK5 C10 O6 HO6 109.470 3.000 FK5 C10 C9 O4 120.500 3.000 FK5 C10 C9 C8 120.000 3.000 FK5 O4 C9 C8 120.500 3.000 FK5 C9 C8 O3 120.500 3.000 FK5 C9 C8 N7 120.000 3.000 FK5 O3 C8 N7 120.000 3.000 FK5 C8 N7 C6 109.470 3.000 FK5 C8 N7 C2 109.470 3.000 FK5 C6 N7 C2 109.470 3.000 FK5 N7 C6 H61 109.470 3.000 FK5 N7 C6 H62 109.470 3.000 FK5 N7 C6 C5 109.470 3.000 FK5 H61 C6 H62 107.900 3.000 FK5 H61 C6 C5 109.470 3.000 FK5 H62 C6 C5 109.470 3.000 FK5 C6 C5 H51 109.470 3.000 FK5 C6 C5 H52 109.470 3.000 FK5 C6 C5 C4 111.000 3.000 FK5 H51 C5 H52 107.900 3.000 FK5 H51 C5 C4 109.470 3.000 FK5 H52 C5 C4 109.470 3.000 FK5 C5 C4 H41 109.470 3.000 FK5 C5 C4 H42 109.470 3.000 FK5 C5 C4 C3 111.000 3.000 FK5 H41 C4 H42 107.900 3.000 FK5 H41 C4 C3 109.470 3.000 FK5 H42 C4 C3 109.470 3.000 FK5 C4 C3 H31 109.470 3.000 FK5 C4 C3 H32 109.470 3.000 FK5 C4 C3 C2 111.000 3.000 FK5 H31 C3 H32 107.900 3.000 FK5 H31 C3 C2 109.470 3.000 FK5 H32 C3 C2 109.470 3.000 FK5 C3 C2 H2 108.340 3.000 FK5 C3 C2 C1 109.470 3.000 FK5 C3 C2 N7 109.500 3.000 FK5 C1 C2 N7 109.500 3.000 FK5 H2 C2 C1 108.810 3.000 FK5 H2 C2 N7 109.500 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 FK5 var_1 O9 C22 C23 C24 21.149 20.000 3 FK5 var_2 C22 C23 C24 C25 76.361 20.000 3 FK5 var_3 C23 C24 O10 HO10 0.000 20.000 1 FK5 var_4 C23 C24 C25 C26 -179.873 20.000 3 FK5 var_5 C24 C25 C41 H411 0.000 20.000 1 FK5 var_6 C24 C25 C26 O1 179.897 20.000 3 FK5 var_7 C25 C26 C27 C28 -118.208 20.000 3 FK5 var_8 C26 C27 C42 H421 0.000 20.000 1 FK5 var_9 C26 C27 C28 C29 176.484 20.000 1 FK5 var_10 C27 C28 C29 C30 127.993 20.000 1 FK5 var_11 C27 C28 C29 C34 -116.412 20.000 1 FK5 var_12 C28 C29 C30 C31 159.836 20.000 3 FK5 var_13 C29 C30 C31 C32 -51.199 20.000 3 FK5 var_14 C30 C31 O11 C45 -89.355 20.000 1 FK5 var_15 C31 O11 C45 H451 0.000 20.000 1 FK5 var_16 C30 C31 C32 C33 58.474 20.000 3 FK5 var_17 C31 C32 O12 HO12 0.000 20.000 1 FK5 var_18 C31 C32 C33 C34 -64.955 20.000 3 FK5 var_19 C32 C33 C34 C29 64.552 20.000 3 FK5 var_20 C25 C26 O1 C1 145.641 20.000 1 FK5 var_21 C26 O1 C1 O2 -5.450 20.000 1 FK5 var_22 C26 O1 C1 C2 176.026 20.000 1 FK5 var_23 O9 C22 C21 C20 -81.616 20.000 3 FK5 var_24 C22 C21 C38 C39 60.190 20.000 3 FK5 var_25 C21 C38 C39 C40 60.488 20.000 1 FK5 var_26 C38 C39 C40 H401 0.000 20.000 1 FK5 var_27 C22 C21 C20 C19 -104.341 20.000 1 FK5 var_28 C21 C20 C19 C18 177.309 20.000 1 FK5 var_29 C20 C19 C37 H371 0.000 20.000 1 FK5 var_30 C20 C19 C18 C17 -94.173 20.000 3 FK5 var_31 C19 C18 C17 C16 79.343 20.000 3 FK5 var_32 C18 C17 C36 H361 0.000 20.000 1 FK5 var_33 C18 C17 C16 C15 96.030 20.000 3 FK5 var_34 C17 C16 C15 C14 164.686 20.000 3 FK5 var_35 C16 C15 O8 C44 143.592 20.000 1 FK5 var_36 C15 O8 C44 H441 0.000 20.000 1 FK5 var_37 C16 C15 C14 C13 39.603 20.000 3 FK5 var_38 C15 C14 O5 C10 -161.813 20.000 1 FK5 var_39 C15 C14 C13 C12 175.182 20.000 3 FK5 var_40 C14 C13 O7 C43 -156.534 20.000 1 FK5 var_41 C13 O7 C43 H431 0.000 20.000 1 FK5 var_42 C14 C13 C12 C11 59.260 20.000 3 FK5 var_43 C13 C12 C11 C10 -54.167 20.000 3 FK5 var_44 C12 C11 C35 H351 0.000 20.000 1 FK5 var_45 C12 C11 C10 C9 165.170 20.000 1 FK5 var_46 C12 C11 C10 O5 54.734 20.000 1 FK5 var_47 C11 C10 O6 HO6 0.000 20.000 1 FK5 var_48 C11 C10 C9 C8 -34.776 20.000 1 FK5 var_49 C10 C9 C8 N7 -97.939 20.000 1 FK5 var_50 C9 C8 N7 C6 3.288 20.000 1 FK5 var_51 C9 C8 N7 C2 -176.036 20.000 1 FK5 var_52 C8 N7 C6 C5 -127.122 20.000 1 FK5 var_53 N7 C6 C5 C4 -48.670 20.000 3 FK5 var_54 C6 C5 C4 C3 56.465 20.000 3 FK5 var_55 C5 C4 C3 C2 -58.155 20.000 3 FK5 var_56 C4 C3 C2 C1 -80.173 20.000 3 FK5 var_57 C4 C3 C2 N7 49.105 20.000 3 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 FK5 chir_01 C2 C1 C3 N7 positiv FK5 chir_02 C11 C10 C12 C35 negativ FK5 chir_03 C13 C12 C14 O7 negativ FK5 chir_04 C14 C13 C15 O5 negativ FK5 chir_05 C15 C14 C16 O8 positiv FK5 chir_06 C17 C16 C18 C36 positiv FK5 chir_07 C21 C20 C22 C38 positiv FK5 chir_08 C24 C23 C25 O10 negativ FK5 chir_09 C25 C24 C26 C41 positiv FK5 chir_10 C26 C25 C27 O1 negativ FK5 chir_11 C29 C28 C30 C34 negativ FK5 chir_12 C31 C30 C32 O11 positiv FK5 chir_13 C32 C31 C33 O12 negativ 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 FK5 plan-1 C1 0.020 FK5 plan-1 C2 0.020 FK5 plan-1 O1 0.020 FK5 plan-1 O2 0.020 FK5 plan-2 C8 0.020 FK5 plan-2 C9 0.020 FK5 plan-2 N7 0.020 FK5 plan-2 O3 0.020 FK5 plan-3 C9 0.020 FK5 plan-3 C8 0.020 FK5 plan-3 C10 0.020 FK5 plan-3 O4 0.020 FK5 plan-4 C19 0.020 FK5 plan-4 C18 0.020 FK5 plan-4 C20 0.020 FK5 plan-4 C37 0.020 FK5 plan-5 C22 0.020 FK5 plan-5 C21 0.020 FK5 plan-5 C23 0.020 FK5 plan-5 O9 0.020 FK5 plan-6 C27 0.020 FK5 plan-6 C26 0.020 FK5 plan-6 C28 0.020 FK5 plan-6 C42 0.020 FK5 plan-7 N7 0.020 FK5 plan-7 C2 0.020 FK5 plan-7 C6 0.020 FK5 plan-7 C8 0.020 # data_comp_CTP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CTP O1G O OP 0.000 CTP PG P P 0.000 CTP O2G O OH1 0.000 CTP HOG2 H HOH1 0.000 CTP O3G O OH1 0.000 CTP HOG3 H HOH1 0.000 CTP O3B O O2 0.000 CTP PB P P 0.000 CTP O1B O OP 0.000 CTP O2B O OH1 0.000 CTP HOB2 H HOH1 0.000 CTP O3A O O2 0.000 CTP PA P P 0.000 CTP O1A O OP 0.000 CTP O2A O OH1 0.000 CTP HOA2 H HOH1 0.000 CTP O5* O O2 0.000 CTP C5* C CH2 0.000 CTP H5*1 H HCH2 0.000 CTP H5*2 H HCH2 0.000 CTP C4* C CH1 0.000 CTP H4* H HCH1 0.000 CTP O4* O O2 0.000 CTP C3* C CH1 0.000 CTP H3* H HCH1 0.000 CTP O3* O OH1 0.000 CTP HO3* H HOH1 0.000 CTP C2* C CH1 0.000 CTP H2* H HCH1 0.000 CTP O2* O OH1 0.000 CTP HO2* H HOH1 0.000 CTP C1* C CH1 0.000 CTP H1* H HCH1 0.000 CTP N1 N NR6 0.000 CTP C2 C CR6 0.000 CTP O2 O O 0.000 CTP N3 N NR6 0.000 CTP C4 C CR6 0.000 CTP N4 N NH2 0.000 CTP HN42 H HNH2 0.000 CTP HN41 H HNH2 0.000 CTP C5 C CR16 0.000 CTP H5 H HCR6 0.000 CTP C6 C CR16 0.000 CTP 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 CTP O1G n/a PG START CTP PG O1G O3B . CTP O2G PG HOG2 . CTP HOG2 O2G . . CTP O3G PG HOG3 . CTP HOG3 O3G . . CTP O3B PG PB . CTP PB O3B O3A . CTP O1B PB . . CTP O2B PB HOB2 . CTP HOB2 O2B . . CTP O3A PB PA . CTP PA O3A O5* . CTP O1A PA . . CTP O2A PA HOA2 . CTP HOA2 O2A . . CTP O5* PA C5* . CTP C5* O5* C4* . CTP H5*1 C5* . . CTP H5*2 C5* . . CTP C4* C5* C3* . CTP H4* C4* . . CTP O4* C4* . . CTP C3* C4* C2* . CTP H3* C3* . . CTP O3* C3* HO3* . CTP HO3* O3* . . CTP C2* C3* C1* . CTP H2* C2* . . CTP O2* C2* HO2* . CTP HO2* O2* . . CTP C1* C2* N1 . CTP H1* C1* . . CTP N1 C1* C2 . CTP C2 N1 N3 . CTP O2 C2 . . CTP N3 C2 C4 . CTP C4 N3 C5 . CTP N4 C4 HN41 . CTP HN42 N4 . . CTP HN41 N4 . . CTP C5 C4 C6 . CTP H5 C5 . . CTP C6 C5 H6 . CTP H6 C6 . END CTP N1 C6 . ADD CTP 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 CTP PG O1G coval 1.580 0.020 CTP O2G PG coval 1.580 0.020 CTP HOG2 O2G coval 0.980 0.020 CTP O3G PG coval 1.580 0.020 CTP HOG3 O3G coval 0.980 0.020 CTP O3B PG coval 1.610 0.020 CTP PB O3B coval 1.610 0.020 CTP O1B PB coval 1.480 0.020 CTP O2B PB coval 1.540 0.020 CTP HOB2 O2B coval 0.980 0.020 CTP O3A PB coval 1.610 0.020 CTP PA O3A coval 1.610 0.020 CTP O1A PA coval 1.480 0.020 CTP O2A PA coval 1.540 0.020 CTP HOA2 O2A coval 0.980 0.020 CTP O5* PA coval 1.610 0.020 CTP C5* O5* coval 1.410 0.020 CTP H5*1 C5* coval 1.090 0.020 CTP H5*2 C5* coval 1.090 0.020 CTP C4* C5* coval 1.524 0.020 CTP H4* C4* coval 1.090 0.020 CTP O4* C4* coval 1.410 0.020 CTP C3* C4* coval 1.524 0.020 CTP H3* C3* coval 1.090 0.020 CTP O3* C3* coval 1.410 0.020 CTP HO3* O3* coval 0.980 0.020 CTP C2* C3* coval 1.524 0.020 CTP H2* C2* coval 1.090 0.020 CTP O2* C2* coval 1.410 0.020 CTP HO2* O2* coval 0.980 0.020 CTP C1* C2* coval 1.524 0.020 CTP C1* O4* coval 1.410 0.020 CTP H1* C1* coval 1.090 0.020 CTP N1 C1* coval 1.475 0.020 CTP N1 C6 coval 1.365 0.020 CTP C2 N1 coval 1.380 0.020 CTP O2 C2 coval 1.230 0.020 CTP N3 C2 coval 1.380 0.020 CTP C4 N3 coval 1.380 0.020 CTP N4 C4 coval 1.330 0.020 CTP HN42 N4 coval 1.015 0.020 CTP HN41 N4 coval 1.015 0.020 CTP C5 C4 coval 1.390 0.020 CTP H5 C5 coval 1.090 0.020 CTP C6 C5 coval 1.390 0.020 CTP 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 CTP O1G PG O2G 109.500 3.000 CTP O1G PG O3G 109.500 3.000 CTP O1G PG O3B 108.200 3.000 CTP O2G PG O3G 109.500 3.000 CTP O2G PG O3B 109.500 3.000 CTP O3G PG O3B 109.500 3.000 CTP PG O2G HOG2 120.000 3.000 CTP PG O3G HOG3 120.000 3.000 CTP PG O3B PB 120.500 3.000 CTP O3B PB O1B 108.200 3.000 CTP O3B PB O2B 109.500 3.000 CTP O3B PB O3A 102.600 3.000 CTP O1B PB O2B 109.500 3.000 CTP O1B PB O3A 108.200 3.000 CTP O2B PB O3A 109.500 3.000 CTP PB O2B HOB2 120.000 3.000 CTP PB O3A PA 120.500 3.000 CTP O3A PA O1A 108.200 3.000 CTP O3A PA O2A 109.500 3.000 CTP O3A PA O5* 102.600 3.000 CTP O1A PA O2A 109.500 3.000 CTP O1A PA O5* 108.200 3.000 CTP O2A PA O5* 109.500 3.000 CTP PA O2A HOA2 120.000 3.000 CTP PA O5* C5* 120.500 3.000 CTP O5* C5* H5*1 109.470 3.000 CTP O5* C5* H5*2 109.470 3.000 CTP O5* C5* C4* 109.470 3.000 CTP H5*1 C5* H5*2 107.900 3.000 CTP H5*1 C5* C4* 109.470 3.000 CTP H5*2 C5* C4* 109.470 3.000 CTP C5* C4* H4* 108.340 3.000 CTP C5* C4* O4* 109.470 3.000 CTP C5* C4* C3* 111.000 3.000 CTP H4* C4* O4* 109.470 3.000 CTP H4* C4* C3* 108.340 3.000 CTP O4* C4* C3* 109.470 3.000 CTP C4* O4* C1* 111.800 3.000 CTP C4* C3* H3* 108.340 3.000 CTP C4* C3* O3* 109.470 3.000 CTP C4* C3* C2* 111.000 3.000 CTP H3* C3* O3* 109.470 3.000 CTP H3* C3* C2* 108.340 3.000 CTP O3* C3* C2* 109.470 3.000 CTP C3* O3* HO3* 109.470 3.000 CTP C3* C2* H2* 108.340 3.000 CTP C3* C2* O2* 109.470 3.000 CTP C3* C2* C1* 111.000 3.000 CTP H2* C2* O2* 109.470 3.000 CTP H2* C2* C1* 108.340 3.000 CTP O2* C2* C1* 109.470 3.000 CTP C2* O2* HO2* 109.470 3.000 CTP C2* C1* H1* 108.340 3.000 CTP C2* C1* N1 109.470 3.000 CTP C2* C1* O4* 109.470 3.000 CTP H1* C1* N1 109.470 3.000 CTP H1* C1* O4* 109.470 3.000 CTP N1 C1* O4* 109.470 3.000 CTP C1* N1 C2 120.000 3.000 CTP C1* N1 C6 120.000 3.000 CTP C2 N1 C6 120.000 3.000 CTP N1 C2 O2 120.000 3.000 CTP N1 C2 N3 120.000 3.000 CTP O2 C2 N3 120.000 3.000 CTP C2 N3 C4 120.000 3.000 CTP N3 C4 N4 120.000 3.000 CTP N3 C4 C5 120.000 3.000 CTP N4 C4 C5 120.000 3.000 CTP C4 N4 HN42 120.000 3.000 CTP C4 N4 HN41 120.000 3.000 CTP HN42 N4 HN41 120.000 3.000 CTP C4 C5 H5 120.000 3.000 CTP C4 C5 C6 120.000 3.000 CTP H5 C5 C6 120.000 3.000 CTP C5 C6 H6 120.000 3.000 CTP C5 C6 N1 120.000 3.000 CTP 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 CTP var_1 O1G PG O2G HOG2 0.000 20.000 1 CTP var_2 O1G PG O3G HOG3 0.000 20.000 1 CTP var_3 O1G PG O3B PB -82.718 20.000 1 CTP var_4 PG O3B PB O3A 155.504 20.000 1 CTP var_5 O3B PB O2B HOB2 0.000 20.000 1 CTP var_6 O3B PB O3A PA 39.294 20.000 1 CTP var_7 PB O3A PA O5* -93.054 20.000 1 CTP var_8 O3A PA O2A HOA2 0.000 20.000 1 CTP var_9 O3A PA O5* C5* 1.422 20.000 1 CTP var_10 PA O5* C5* C4* -121.902 20.000 1 CTP var_11 O5* C5* C4* C3* 114.134 20.000 3 CTP var_12 C5* C4* O4* C1* 149.521 20.000 1 CTP var_13 C5* C4* C3* C2* -132.215 20.000 3 CTP var_14 C4* C3* O3* HO3* 0.000 20.000 1 CTP var_15 C4* C3* C2* C1* -12.756 20.000 3 CTP var_16 C3* C2* O2* HO2* 0.000 20.000 1 CTP var_17 C3* C2* C1* N1 154.790 20.000 3 CTP var_18 C3* C2* C1* O4* 32.600 20.000 3 CTP var_19 C2* C1* N1 C2 111.807 20.000 1 CTP var_20 C2* C1* N1 C6 -84.283 20.000 1 CTP CONST_1 C1* N1 C2 N3 180.000 0.000 0 CTP CONST_2 N1 C2 N3 C4 0.000 0.000 0 CTP CONST_3 C2 N3 C4 C5 0.000 0.000 0 CTP var_21 N3 C4 N4 HN41 0.000 20.000 1 CTP CONST_4 N3 C4 C5 C6 0.000 0.000 0 CTP 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 CTP chir_01 C1* N1 C2* O4* negativ CTP chir_02 C2* C1* O2* C3* positiv CTP chir_03 C3* C2* C4* O3* negativ CTP chir_04 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 CTP plan-1 C2 0.020 CTP plan-1 N1 0.020 CTP plan-1 N3 0.020 CTP plan-1 O2 0.020 CTP plan-2 C4 0.020 CTP plan-2 N3 0.020 CTP plan-2 C5 0.020 CTP plan-2 N4 0.020 CTP plan-2 C1* 0.020 # data_comp_OME # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OME C1 C CH3 0.000 OME H13 H HCH3 0.000 OME H11 H HCH3 0.000 OME H12 H HCH3 0.000 OME O1 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 OME C1 n/a O1 START OME H13 C1 . . OME H11 C1 . . OME H12 C1 . . OME O1 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 OME H13 C1 coval 1.090 0.020 OME H11 C1 coval 1.090 0.020 OME H12 C1 coval 1.090 0.020 OME O1 C1 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 OME H13 C1 H11 109.470 3.000 OME H13 C1 H12 109.470 3.000 OME H11 C1 H12 109.470 3.000 OME H13 C1 O1 109.470 3.000 OME H11 C1 O1 109.470 3.000 OME H12 C1 O1 109.470 3.000 # data_comp_AP5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AP5 O1E O OP 0.000 AP5 PE P P 0.000 AP5 O2E O OH1 0.000 AP5 HOE2 H HOH1 0.000 AP5 BO5* O O2 0.000 AP5 BC5* C CH2 0.000 AP5 BH51 H HCH2 0.000 AP5 BH52 H HCH2 0.000 AP5 BC4* C CH1 0.000 AP5 BH4* H HCH1 0.000 AP5 BO4* O O2 0.000 AP5 BC1* C CH1 0.000 AP5 BH1* H HCH1 0.000 AP5 BN9 N NR5 0.000 AP5 BC8 C CR15 0.000 AP5 BH8 H HCR5 0.000 AP5 BN7 N NR15 0.000 AP5 BC5 C CR56 0.000 AP5 BC4 C CR56 0.000 AP5 BN3 N NR16 0.000 AP5 BC2 C CR16 0.000 AP5 BH2 H HCR6 0.000 AP5 BN1 N NR16 0.000 AP5 BC6 C CR6 0.000 AP5 BN6 N NH2 0.000 AP5 BH62 H HNH2 0.000 AP5 BH61 H HNH2 0.000 AP5 BC2* C CH1 0.000 AP5 BH2* H HCH1 0.000 AP5 BO2* O OH1 0.000 AP5 BHO2 H HOH1 0.000 AP5 BC3* C CH1 0.000 AP5 BH3* H HCH1 0.000 AP5 BO3* O OH1 0.000 AP5 BHO3 H HOH1 0.000 AP5 O3D O O2 0.000 AP5 PD P P 0.000 AP5 O1D O OP 0.000 AP5 O2D O OH1 0.000 AP5 HOD2 H HOH1 0.000 AP5 O3G O O2 0.000 AP5 PG P P 0.000 AP5 O1G O OP 0.000 AP5 O2G O OH1 0.000 AP5 HOG2 H HOH1 0.000 AP5 O3B O O2 0.000 AP5 PB P P 0.000 AP5 O1B O OP 0.000 AP5 O2B O OH1 0.000 AP5 HOB2 H HOH1 0.000 AP5 O3A O O2 0.000 AP5 PA P P 0.000 AP5 O1A O OP 0.000 AP5 O2A O OH1 0.000 AP5 HOA2 H HOH1 0.000 AP5 AO5* O O2 0.000 AP5 AC5* C CH2 0.000 AP5 AH51 H HCH2 0.000 AP5 AH52 H HCH2 0.000 AP5 AC4* C CH1 0.000 AP5 AH4* H HCH1 0.000 AP5 AO4* O O2 0.000 AP5 AC1* C CH1 0.000 AP5 AH1* H HCH1 0.000 AP5 AC2* C CH1 0.000 AP5 AH2* H HCH1 0.000 AP5 AO2* O OH1 0.000 AP5 AHO2 H HOH1 0.000 AP5 AC3* C CH1 0.000 AP5 AH3* H HCH1 0.000 AP5 AO3* O OH1 0.000 AP5 AHO3 H HOH1 0.000 AP5 AN9 N NR5 0.000 AP5 AC8 C CR15 0.000 AP5 AH8 H HCR5 0.000 AP5 AN7 N NR15 0.000 AP5 AC5 C CR56 0.000 AP5 AC6 C CR6 0.000 AP5 AN6 N NH2 0.000 AP5 AH62 H HNH2 0.000 AP5 AH61 H HNH2 0.000 AP5 AC4 C CR56 0.000 AP5 AN3 N NR16 0.000 AP5 AC2 C CR16 0.000 AP5 AH2 H HCR6 0.000 AP5 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 AP5 O1E n/a PE START AP5 PE O1E O3D . AP5 O2E PE HOE2 . AP5 HOE2 O2E . . AP5 BO5* PE BC5* . AP5 BC5* BO5* BC4* . AP5 BH51 BC5* . . AP5 BH52 BC5* . . AP5 BC4* BC5* BO4* . AP5 BH4* BC4* . . AP5 BO4* BC4* BC1* . AP5 BC1* BO4* BC2* . AP5 BH1* BC1* . . AP5 BN9 BC1* BC8 . AP5 BC8 BN9 BN7 . AP5 BH8 BC8 . . AP5 BN7 BC8 BC5 . AP5 BC5 BN7 BC6 . AP5 BC4 BC5 BN3 . AP5 BN3 BC4 BC2 . AP5 BC2 BN3 BN1 . AP5 BH2 BC2 . . AP5 BN1 BC2 . . AP5 BC6 BC5 BN6 . AP5 BN6 BC6 BH61 . AP5 BH62 BN6 . . AP5 BH61 BN6 . . AP5 BC2* BC1* BC3* . AP5 BH2* BC2* . . AP5 BO2* BC2* BHO2 . AP5 BHO2 BO2* . . AP5 BC3* BC2* BO3* . AP5 BH3* BC3* . . AP5 BO3* BC3* BHO3 . AP5 BHO3 BO3* . . AP5 O3D PE PD . AP5 PD O3D O3G . AP5 O1D PD . . AP5 O2D PD HOD2 . AP5 HOD2 O2D . . AP5 O3G PD PG . AP5 PG O3G O3B . AP5 O1G PG . . AP5 O2G PG HOG2 . AP5 HOG2 O2G . . AP5 O3B PG PB . AP5 PB O3B O3A . AP5 O1B PB . . AP5 O2B PB HOB2 . AP5 HOB2 O2B . . AP5 O3A PB PA . AP5 PA O3A AO5* . AP5 O1A PA . . AP5 O2A PA HOA2 . AP5 HOA2 O2A . . AP5 AO5* PA AC5* . AP5 AC5* AO5* AC4* . AP5 AH51 AC5* . . AP5 AH52 AC5* . . AP5 AC4* AC5* AO4* . AP5 AH4* AC4* . . AP5 AO4* AC4* AC1* . AP5 AC1* AO4* AN9 . AP5 AH1* AC1* . . AP5 AC2* AC1* AC3* . AP5 AH2* AC2* . . AP5 AO2* AC2* AHO2 . AP5 AHO2 AO2* . . AP5 AC3* AC2* AO3* . AP5 AH3* AC3* . . AP5 AO3* AC3* AHO3 . AP5 AHO3 AO3* . . AP5 AN9 AC1* AC8 . AP5 AC8 AN9 AN7 . AP5 AH8 AC8 . . AP5 AN7 AC8 AC5 . AP5 AC5 AN7 AC4 . AP5 AC6 AC5 AN6 . AP5 AN6 AC6 AH61 . AP5 AH62 AN6 . . AP5 AH61 AN6 . . AP5 AC4 AC5 AN3 . AP5 AN3 AC4 AC2 . AP5 AC2 AN3 AN1 . AP5 AH2 AC2 . . AP5 AN1 AC2 . END AP5 AC4* AC3* . ADD AP5 AN9 AC4 . ADD AP5 AC6 AN1 . ADD AP5 BC4* BC3* . ADD AP5 BN9 BC4 . ADD AP5 BC6 BN1 . 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 AP5 PE O1E coval 1.480 0.020 AP5 O2E PE coval 1.540 0.020 AP5 HOE2 O2E coval 0.980 0.020 AP5 BO5* PE coval 1.610 0.020 AP5 BC5* BO5* coval 1.410 0.020 AP5 BH51 BC5* coval 1.090 0.020 AP5 BH52 BC5* coval 1.090 0.020 AP5 BC4* BC5* coval 1.524 0.020 AP5 BC4* BC3* coval 1.524 0.020 AP5 BH4* BC4* coval 1.090 0.020 AP5 BO4* BC4* coval 1.410 0.020 AP5 BC1* BO4* coval 1.410 0.020 AP5 BH1* BC1* coval 1.090 0.020 AP5 BN9 BC1* coval 1.475 0.020 AP5 BN9 BC4 coval 1.375 0.020 AP5 BC8 BN9 coval 1.370 0.020 AP5 BH8 BC8 coval 1.090 0.020 AP5 BN7 BC8 coval 1.350 0.020 AP5 BC5 BN7 coval 1.350 0.020 AP5 BC4 BC5 coval 1.390 0.020 AP5 BN3 BC4 coval 1.355 0.020 AP5 BC2 BN3 coval 1.380 0.020 AP5 BH2 BC2 coval 1.090 0.020 AP5 BN1 BC2 coval 1.380 0.020 AP5 BC6 BC5 coval 1.390 0.020 AP5 BC6 BN1 coval 1.380 0.020 AP5 BN6 BC6 coval 1.330 0.020 AP5 BH62 BN6 coval 1.015 0.020 AP5 BH61 BN6 coval 1.015 0.020 AP5 BC2* BC1* coval 1.524 0.020 AP5 BH2* BC2* coval 1.090 0.020 AP5 BO2* BC2* coval 1.410 0.020 AP5 BHO2 BO2* coval 0.980 0.020 AP5 BC3* BC2* coval 1.524 0.020 AP5 BH3* BC3* coval 1.090 0.020 AP5 BO3* BC3* coval 1.410 0.020 AP5 BHO3 BO3* coval 0.980 0.020 AP5 O3D PE coval 1.610 0.020 AP5 PD O3D coval 1.610 0.020 AP5 O1D PD coval 1.480 0.020 AP5 O2D PD coval 1.540 0.020 AP5 HOD2 O2D coval 0.980 0.020 AP5 O3G PD coval 1.610 0.020 AP5 PG O3G coval 1.610 0.020 AP5 O1G PG coval 1.480 0.020 AP5 O2G PG coval 1.540 0.020 AP5 HOG2 O2G coval 0.980 0.020 AP5 O3B PG coval 1.610 0.020 AP5 PB O3B coval 1.610 0.020 AP5 O1B PB coval 1.480 0.020 AP5 O2B PB coval 1.540 0.020 AP5 HOB2 O2B coval 0.980 0.020 AP5 O3A PB coval 1.610 0.020 AP5 PA O3A coval 1.610 0.020 AP5 O1A PA coval 1.480 0.020 AP5 O2A PA coval 1.540 0.020 AP5 HOA2 O2A coval 0.980 0.020 AP5 AO5* PA coval 1.610 0.020 AP5 AC5* AO5* coval 1.410 0.020 AP5 AH51 AC5* coval 1.090 0.020 AP5 AH52 AC5* coval 1.090 0.020 AP5 AC4* AC5* coval 1.524 0.020 AP5 AC4* AC3* coval 1.524 0.020 AP5 AH4* AC4* coval 1.090 0.020 AP5 AO4* AC4* coval 1.410 0.020 AP5 AC1* AO4* coval 1.410 0.020 AP5 AH1* AC1* coval 1.090 0.020 AP5 AC2* AC1* coval 1.524 0.020 AP5 AH2* AC2* coval 1.090 0.020 AP5 AO2* AC2* coval 1.410 0.020 AP5 AHO2 AO2* coval 0.980 0.020 AP5 AC3* AC2* coval 1.524 0.020 AP5 AH3* AC3* coval 1.090 0.020 AP5 AO3* AC3* coval 1.410 0.020 AP5 AHO3 AO3* coval 0.980 0.020 AP5 AN9 AC1* coval 1.475 0.020 AP5 AN9 AC4 coval 1.375 0.020 AP5 AC8 AN9 coval 1.370 0.020 AP5 AH8 AC8 coval 1.090 0.020 AP5 AN7 AC8 coval 1.350 0.020 AP5 AC5 AN7 coval 1.350 0.020 AP5 AC6 AC5 coval 1.390 0.020 AP5 AC6 AN1 coval 1.380 0.020 AP5 AN6 AC6 coval 1.330 0.020 AP5 AH62 AN6 coval 1.015 0.020 AP5 AH61 AN6 coval 1.015 0.020 AP5 AC4 AC5 coval 1.390 0.020 AP5 AN3 AC4 coval 1.355 0.020 AP5 AC2 AN3 coval 1.380 0.020 AP5 AH2 AC2 coval 1.090 0.020 AP5 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 AP5 O1E PE O2E 109.500 3.000 AP5 O1E PE BO5* 108.200 3.000 AP5 O1E PE O3D 108.200 3.000 AP5 O2E PE BO5* 109.500 3.000 AP5 O2E PE O3D 109.500 3.000 AP5 BO5* PE O3D 102.600 3.000 AP5 PE O2E HOE2 120.000 3.000 AP5 PE BO5* BC5* 120.500 3.000 AP5 BO5* BC5* BH51 109.470 3.000 AP5 BO5* BC5* BH52 109.470 3.000 AP5 BO5* BC5* BC4* 109.470 3.000 AP5 BH51 BC5* BH52 107.900 3.000 AP5 BH51 BC5* BC4* 109.470 3.000 AP5 BH52 BC5* BC4* 109.470 3.000 AP5 BC5* BC4* BH4* 108.340 3.000 AP5 BC5* BC4* BO4* 109.470 3.000 AP5 BC5* BC4* BC3* 111.000 3.000 AP5 BH4* BC4* BO4* 109.470 3.000 AP5 BH4* BC4* BC3* 108.340 3.000 AP5 BO4* BC4* BC3* 109.470 3.000 AP5 BC4* BO4* BC1* 111.800 3.000 AP5 BO4* BC1* BH1* 109.470 3.000 AP5 BO4* BC1* BN9 109.470 3.000 AP5 BO4* BC1* BC2* 109.470 3.000 AP5 BH1* BC1* BN9 109.470 3.000 AP5 BH1* BC1* BC2* 108.340 3.000 AP5 BN9 BC1* BC2* 109.470 3.000 AP5 BC1* BN9 BC8 126.000 3.000 AP5 BC1* BN9 BC4 126.000 3.000 AP5 BC8 BN9 BC4 108.000 3.000 AP5 BN9 BC8 BH8 126.000 3.000 AP5 BN9 BC8 BN7 108.000 3.000 AP5 BH8 BC8 BN7 126.000 3.000 AP5 BC8 BN7 BC5 108.000 3.000 AP5 BN7 BC5 BC4 108.000 3.000 AP5 BN7 BC5 BC6 132.000 3.000 AP5 BC4 BC5 BC6 120.000 3.000 AP5 BC5 BC4 BN3 120.000 3.000 AP5 BC5 BC4 BN9 108.000 3.000 AP5 BN3 BC4 BN9 132.000 3.000 AP5 BC4 BN3 BC2 120.000 3.000 AP5 BN3 BC2 BH2 120.000 3.000 AP5 BN3 BC2 BN1 120.000 3.000 AP5 BH2 BC2 BN1 120.000 3.000 AP5 BC2 BN1 BC6 120.000 3.000 AP5 BC5 BC6 BN6 120.000 3.000 AP5 BC5 BC6 BN1 120.000 3.000 AP5 BN6 BC6 BN1 120.000 3.000 AP5 BC6 BN6 BH62 120.000 3.000 AP5 BC6 BN6 BH61 120.000 3.000 AP5 BH62 BN6 BH61 120.000 3.000 AP5 BC1* BC2* BH2* 108.340 3.000 AP5 BC1* BC2* BO2* 109.470 3.000 AP5 BC1* BC2* BC3* 111.000 3.000 AP5 BH2* BC2* BO2* 109.470 3.000 AP5 BH2* BC2* BC3* 108.340 3.000 AP5 BO2* BC2* BC3* 109.470 3.000 AP5 BC2* BO2* BHO2 109.470 3.000 AP5 BC2* BC3* BH3* 108.340 3.000 AP5 BC2* BC3* BO3* 109.470 3.000 AP5 BC2* BC3* BC4* 111.000 3.000 AP5 BH3* BC3* BO3* 109.470 3.000 AP5 BH3* BC3* BC4* 108.340 3.000 AP5 BO3* BC3* BC4* 109.470 3.000 AP5 BC3* BO3* BHO3 109.470 3.000 AP5 PE O3D PD 120.500 3.000 AP5 O3D PD O1D 108.200 3.000 AP5 O3D PD O2D 109.500 3.000 AP5 O3D PD O3G 102.600 3.000 AP5 O1D PD O2D 109.500 3.000 AP5 O1D PD O3G 108.200 3.000 AP5 O2D PD O3G 109.500 3.000 AP5 PD O2D HOD2 120.000 3.000 AP5 PD O3G PG 120.500 3.000 AP5 O3G PG O1G 108.200 3.000 AP5 O3G PG O2G 109.500 3.000 AP5 O3G PG O3B 102.600 3.000 AP5 O1G PG O2G 109.500 3.000 AP5 O1G PG O3B 108.200 3.000 AP5 O2G PG O3B 109.500 3.000 AP5 PG O2G HOG2 120.000 3.000 AP5 PG O3B PB 120.500 3.000 AP5 O3B PB O1B 108.200 3.000 AP5 O3B PB O2B 109.500 3.000 AP5 O3B PB O3A 102.600 3.000 AP5 O1B PB O2B 109.500 3.000 AP5 O1B PB O3A 108.200 3.000 AP5 O2B PB O3A 109.500 3.000 AP5 PB O2B HOB2 120.000 3.000 AP5 PB O3A PA 120.500 3.000 AP5 O3A PA O1A 108.200 3.000 AP5 O3A PA O2A 109.500 3.000 AP5 O3A PA AO5* 102.600 3.000 AP5 O1A PA O2A 109.500 3.000 AP5 O1A PA AO5* 108.200 3.000 AP5 O2A PA AO5* 109.500 3.000 AP5 PA O2A HOA2 120.000 3.000 AP5 PA AO5* AC5* 120.500 3.000 AP5 AO5* AC5* AH51 109.470 3.000 AP5 AO5* AC5* AH52 109.470 3.000 AP5 AO5* AC5* AC4* 109.470 3.000 AP5 AH51 AC5* AH52 107.900 3.000 AP5 AH51 AC5* AC4* 109.470 3.000 AP5 AH52 AC5* AC4* 109.470 3.000 AP5 AC5* AC4* AH4* 108.340 3.000 AP5 AC5* AC4* AO4* 109.470 3.000 AP5 AC5* AC4* AC3* 111.000 3.000 AP5 AH4* AC4* AO4* 109.470 3.000 AP5 AH4* AC4* AC3* 108.340 3.000 AP5 AO4* AC4* AC3* 109.470 3.000 AP5 AC4* AO4* AC1* 111.800 3.000 AP5 AO4* AC1* AH1* 109.470 3.000 AP5 AO4* AC1* AC2* 109.470 3.000 AP5 AO4* AC1* AN9 109.470 3.000 AP5 AH1* AC1* AC2* 108.340 3.000 AP5 AH1* AC1* AN9 109.470 3.000 AP5 AC2* AC1* AN9 109.470 3.000 AP5 AC1* AC2* AH2* 108.340 3.000 AP5 AC1* AC2* AO2* 109.470 3.000 AP5 AC1* AC2* AC3* 111.000 3.000 AP5 AH2* AC2* AO2* 109.470 3.000 AP5 AH2* AC2* AC3* 108.340 3.000 AP5 AO2* AC2* AC3* 109.470 3.000 AP5 AC2* AO2* AHO2 109.470 3.000 AP5 AC2* AC3* AH3* 108.340 3.000 AP5 AC2* AC3* AO3* 109.470 3.000 AP5 AC2* AC3* AC4* 111.000 3.000 AP5 AH3* AC3* AO3* 109.470 3.000 AP5 AH3* AC3* AC4* 108.340 3.000 AP5 AO3* AC3* AC4* 109.470 3.000 AP5 AC3* AO3* AHO3 109.470 3.000 AP5 AC1* AN9 AC8 126.000 3.000 AP5 AC1* AN9 AC4 126.000 3.000 AP5 AC8 AN9 AC4 108.000 3.000 AP5 AN9 AC8 AH8 126.000 3.000 AP5 AN9 AC8 AN7 108.000 3.000 AP5 AH8 AC8 AN7 126.000 3.000 AP5 AC8 AN7 AC5 108.000 3.000 AP5 AN7 AC5 AC6 132.000 3.000 AP5 AN7 AC5 AC4 108.000 3.000 AP5 AC6 AC5 AC4 120.000 3.000 AP5 AC5 AC6 AN6 120.000 3.000 AP5 AC5 AC6 AN1 120.000 3.000 AP5 AN6 AC6 AN1 120.000 3.000 AP5 AC6 AN6 AH62 120.000 3.000 AP5 AC6 AN6 AH61 120.000 3.000 AP5 AH62 AN6 AH61 120.000 3.000 AP5 AC5 AC4 AN3 120.000 3.000 AP5 AC5 AC4 AN9 108.000 3.000 AP5 AN3 AC4 AN9 132.000 3.000 AP5 AC4 AN3 AC2 120.000 3.000 AP5 AN3 AC2 AH2 120.000 3.000 AP5 AN3 AC2 AN1 120.000 3.000 AP5 AH2 AC2 AN1 120.000 3.000 AP5 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 AP5 var_1 O1E PE O2E HOE2 0.000 20.000 1 AP5 var_2 O1E PE BO5* BC5* -42.503 20.000 1 AP5 var_3 PE BO5* BC5* BC4* -177.125 20.000 1 AP5 var_4 BO5* BC5* BC4* BO4* -61.070 20.000 3 AP5 var_5 BO5* BC5* BC4* BC3* 52.588 20.000 3 AP5 var_6 BC5* BC4* BO4* BC1* 139.921 20.000 1 AP5 var_7 BC4* BO4* BC1* BC2* 17.393 20.000 1 AP5 var_8 BO4* BC1* BN9 BC8 7.141 20.000 1 AP5 var_9 BO4* BC1* BN9 BC4 -174.530 20.000 1 AP5 CONST_1 BC1* BN9 BC8 BN7 180.000 0.000 0 AP5 CONST_2 BN9 BC8 BN7 BC5 0.000 0.000 0 AP5 CONST_3 BC8 BN7 BC5 BC6 180.000 0.000 0 AP5 CONST_4 BN7 BC5 BC4 BN3 180.000 0.000 0 AP5 CONST_5 BN7 BC5 BC4 BN9 0.000 0.000 0 AP5 CONST_6 BC5 BC4 BN3 BC2 0.000 0.000 0 AP5 CONST_7 BC4 BN3 BC2 BN1 0.000 0.000 0 AP5 CONST_8 BN3 BC2 BN1 BC6 0.000 0.000 0 AP5 CONST_9 BN7 BC5 BC6 BN6 0.000 0.000 0 AP5 CONST_10 BN7 BC5 BC6 BN1 180.000 0.000 0 AP5 var_10 BC5 BC6 BN6 BH61 179.206 20.000 1 AP5 var_11 BO4* BC1* BC2* BC3* -40.692 20.000 3 AP5 var_12 BC1* BC2* BO2* BHO2 -161.807 20.000 1 AP5 var_13 BC1* BC2* BC3* BO3* 169.612 20.000 3 AP5 var_14 BC1* BC2* BC3* BC4* 50.104 20.000 3 AP5 var_15 BC2* BC3* BO3* BHO3 -54.202 20.000 1 AP5 var_16 O1E PE O3D PD -159.501 20.000 1 AP5 var_17 PE O3D PD O3G 123.424 20.000 1 AP5 var_18 O3D PD O2D HOD2 0.000 20.000 1 AP5 var_19 O3D PD O3G PG 51.147 20.000 1 AP5 var_20 PD O3G PG O3B 168.974 20.000 1 AP5 var_21 O3G PG O2G HOG2 0.000 20.000 1 AP5 var_22 O3G PG O3B PB 100.568 20.000 1 AP5 var_23 PG O3B PB O3A 97.934 20.000 1 AP5 var_24 O3B PB O2B HOB2 0.000 20.000 1 AP5 var_25 O3B PB O3A PA -138.048 20.000 1 AP5 var_26 PB O3A PA AO5* -151.740 20.000 1 AP5 var_27 O3A PA O2A HOA2 0.000 20.000 1 AP5 var_28 O3A PA AO5* AC5* -59.129 20.000 1 AP5 var_29 PA AO5* AC5* AC4* -134.978 20.000 1 AP5 var_30 AO5* AC5* AC4* AO4* -74.131 20.000 3 AP5 var_31 AO5* AC5* AC4* AC3* 47.832 20.000 3 AP5 var_32 AC5* AC4* AO4* AC1* 111.257 20.000 1 AP5 var_33 AC4* AO4* AC1* AN9 -140.581 20.000 1 AP5 var_34 AO4* AC1* AC2* AC3* 22.312 20.000 3 AP5 var_35 AC1* AC2* AO2* AHO2 -62.459 20.000 1 AP5 var_36 AC1* AC2* AC3* AO3* 87.185 20.000 3 AP5 var_37 AC1* AC2* AC3* AC4* -30.167 20.000 3 AP5 var_38 AC2* AC3* AO3* AHO3 -170.105 20.000 1 AP5 var_39 AO4* AC1* AN9 AC8 77.739 20.000 1 AP5 var_40 AO4* AC1* AN9 AC4 -90.789 20.000 1 AP5 CONST_11 AC1* AN9 AC8 AN7 180.000 0.000 0 AP5 CONST_12 AN9 AC8 AN7 AC5 0.000 0.000 0 AP5 CONST_13 AC8 AN7 AC5 AC4 0.000 0.000 0 AP5 CONST_14 AN7 AC5 AC6 AN6 0.000 0.000 0 AP5 CONST_15 AN7 AC5 AC6 AN1 180.000 0.000 0 AP5 var_41 AC5 AC6 AN6 AH61 0.602 20.000 1 AP5 CONST_16 AN7 AC5 AC4 AN3 180.000 0.000 0 AP5 CONST_17 AN7 AC5 AC4 AN9 0.000 0.000 0 AP5 CONST_18 AC5 AC4 AN3 AC2 0.000 0.000 0 AP5 CONST_19 AC4 AN3 AC2 AN1 0.000 0.000 0 AP5 CONST_20 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 AP5 chir_01 AC4* AC5* AO4* AC3* negativ AP5 chir_02 AC3* AC4* AO3* AC2* negativ AP5 chir_03 AC2* AC3* AO2* AC1* negativ AP5 chir_04 AC1* AO4* AC2* AN9 positiv AP5 chir_05 BC4* BC5* BO4* BC3* negativ AP5 chir_06 BC3* BC4* BO3* BC2* negativ AP5 chir_07 BC2* BC3* BO2* BC1* negativ AP5 chir_08 BC1* BO4* BC2* BN9 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 AP5 plan-1 AN9 0.020 AP5 plan-1 AC1* 0.020 AP5 plan-1 AC8 0.020 AP5 plan-1 AC4 0.020 AP5 plan-1 AN7 0.020 AP5 plan-1 AC5 0.020 AP5 plan-1 AC6 0.020 AP5 plan-1 AN1 0.020 AP5 plan-1 AC2 0.020 AP5 plan-1 AN3 0.020 AP5 plan-2 BN9 0.020 AP5 plan-2 BC1* 0.020 AP5 plan-2 BC8 0.020 AP5 plan-2 BC4 0.020 AP5 plan-2 BN7 0.020 AP5 plan-2 BC5 0.020 AP5 plan-2 BC6 0.020 AP5 plan-2 BN1 0.020 AP5 plan-2 BC2 0.020 AP5 plan-2 BN3 0.020 # data_comp_MAE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MAE O3 O O 0.000 MAE C4 C C 0.000 MAE O4 O OH1 0.000 MAE HO4 H HOH1 0.000 MAE C3 C C1 0.000 MAE H3 H HC1 0.000 MAE C2 C C1 0.000 MAE H2 H HC1 0.000 MAE C1 C C 0.000 MAE O1 O O 0.000 MAE O2 O OH1 0.000 MAE 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 MAE O3 n/a C4 START MAE C4 O3 C3 . MAE O4 C4 HO4 . MAE HO4 O4 . . MAE C3 C4 C2 . MAE H3 C3 . . MAE C2 C3 C1 . MAE H2 C2 . . MAE C1 C2 O2 . MAE O1 C1 . . MAE O2 C1 HO2 . MAE 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 MAE C4 O3 coval 1.310 0.020 MAE O4 C4 coval 1.310 0.020 MAE HO4 O4 coval 0.980 0.020 MAE C3 C4 coval 1.470 0.020 MAE H3 C3 coval 1.090 0.020 MAE C2 C3 coval 1.410 0.020 MAE H2 C2 coval 1.090 0.020 MAE C1 C2 coval 1.470 0.020 MAE O1 C1 coval 1.310 0.020 MAE O2 C1 coval 1.310 0.020 MAE 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 MAE O3 C4 O4 119.000 3.000 MAE O3 C4 C3 120.500 3.000 MAE O4 C4 C3 120.500 3.000 MAE C4 O4 HO4 109.470 3.000 MAE C4 C3 H3 120.000 3.000 MAE C4 C3 C2 120.000 3.000 MAE H3 C3 C2 120.000 3.000 MAE C3 C2 H2 120.000 3.000 MAE C3 C2 C1 120.000 3.000 MAE H2 C2 C1 120.000 3.000 MAE C2 C1 O1 120.500 3.000 MAE C2 C1 O2 120.500 3.000 MAE O1 C1 O2 119.000 3.000 MAE 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 MAE var_1 O3 C4 O4 HO4 0.000 20.000 1 MAE var_2 O3 C4 C3 C2 169.979 20.000 1 MAE var_3 C4 C3 C2 C1 -1.038 20.000 1 MAE var_4 C3 C2 C1 O2 -104.433 20.000 1 MAE var_5 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 MAE plan-1 C1 0.020 MAE plan-1 O1 0.020 MAE plan-1 O2 0.020 MAE plan-1 C2 0.020 MAE plan-2 C4 0.020 MAE plan-2 C3 0.020 MAE plan-2 O3 0.020 MAE plan-2 O4 0.020 # data_comp_MLT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MLT O4 O O 0.000 MLT C4 C C 0.000 MLT O5 O OH1 0.000 MLT HO5 H HOH1 0.000 MLT C3 C CH2 0.000 MLT H31 H HCH2 0.000 MLT H32 H HCH2 0.000 MLT C2 C CH1 0.000 MLT H2 H HCH1 0.000 MLT O3 O OH1 0.000 MLT HO3 H HOH1 0.000 MLT C1 C C 0.000 MLT O1 O O 0.000 MLT 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 MLT O4 n/a C4 START MLT C4 O4 C3 . MLT O5 C4 HO5 . MLT HO5 O5 . . MLT C3 C4 C2 . MLT H31 C3 . . MLT H32 C3 . . MLT C2 C3 C1 . MLT H2 C2 . . MLT O3 C2 HO3 . MLT HO3 O3 . . MLT C1 C2 O2 . MLT O1 C1 . . MLT 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 MLT C4 O4 coval 1.310 0.020 MLT O5 C4 coval 1.310 0.020 MLT HO5 O5 coval 0.980 0.020 MLT C3 C4 coval 1.510 0.020 MLT H31 C3 coval 1.090 0.020 MLT H32 C3 coval 1.090 0.020 MLT C2 C3 coval 1.524 0.020 MLT H2 C2 coval 1.090 0.020 MLT O3 C2 coval 1.410 0.020 MLT HO3 O3 coval 0.980 0.020 MLT C1 C2 coval 1.500 0.020 MLT O1 C1 coval 1.310 0.020 MLT 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 MLT O4 C4 O5 119.000 3.000 MLT O4 C4 C3 120.500 3.000 MLT O5 C4 C3 120.500 3.000 MLT C4 O5 HO5 109.470 3.000 MLT C4 C3 H31 109.470 3.000 MLT C4 C3 H32 109.470 3.000 MLT C4 C3 C2 109.470 3.000 MLT H31 C3 H32 107.900 3.000 MLT H31 C3 C2 109.470 3.000 MLT H32 C3 C2 109.470 3.000 MLT C3 C2 H2 108.340 3.000 MLT C3 C2 O3 109.470 3.000 MLT C3 C2 C1 109.470 3.000 MLT H2 C2 O3 109.470 3.000 MLT H2 C2 C1 108.810 3.000 MLT O3 C2 C1 109.470 3.000 MLT C2 O3 HO3 109.470 3.000 MLT C2 C1 O1 120.500 3.000 MLT C2 C1 O2 120.500 3.000 MLT O1 C1 O2 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 MLT var_1 O4 C4 O5 HO5 0.000 20.000 1 MLT var_2 O4 C4 C3 C2 117.148 20.000 3 MLT var_3 C4 C3 C2 C1 -72.968 20.000 3 MLT var_4 C3 C2 O3 HO3 0.000 20.000 1 MLT var_5 C3 C2 C1 O2 -97.615 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 MLT plan-1 C1 0.020 MLT plan-1 O1 0.020 MLT plan-1 O2 0.020 MLT plan-1 C2 0.020 MLT plan-2 C4 0.020 MLT plan-2 C3 0.020 MLT plan-2 O4 0.020 MLT plan-2 O5 0.020 # data_comp_GTT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GTT O31 O O 0.000 GTT C3 C C 0.000 GTT O32 O OH1 0.000 GTT HO3 H HOH1 0.000 GTT CA3 C CH2 0.000 GTT HA31 H HCH2 0.000 GTT HA32 H HCH2 0.000 GTT N3 N NH1 0.000 GTT HN3 H HNH1 0.000 GTT C2 C C 0.000 GTT O2 O O 0.000 GTT CA2 C CH1 0.000 GTT HA2 H HCH1 0.000 GTT CB2 C CH2 0.000 GTT HB21 H HCH2 0.000 GTT HB22 H HCH2 0.000 GTT SG2 S S 0.000 GTT HSG H HS 0.000 GTT N2 N NH1 0.000 GTT HN2 H HNH1 0.000 GTT CD1 C C 0.000 GTT OE1 O O 0.000 GTT CG1 C CH2 0.000 GTT HG11 H HCH2 0.000 GTT HG12 H HCH2 0.000 GTT CB1 C CH2 0.000 GTT HB11 H HCH2 0.000 GTT HB12 H HCH2 0.000 GTT CA1 C CH1 0.000 GTT HA1 H HCH1 0.000 GTT N1 N NH2 0.000 GTT HN12 H HNH2 0.000 GTT HN11 H HNH2 0.000 GTT C1 C C 0.000 GTT O11 O O 0.000 GTT O12 O OH1 0.000 GTT 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 GTT O31 n/a C3 START GTT C3 O31 CA3 . GTT O32 C3 HO3 . GTT HO3 O32 . . GTT CA3 C3 N3 . GTT HA31 CA3 . . GTT HA32 CA3 . . GTT N3 CA3 C2 . GTT HN3 N3 . . GTT C2 N3 CA2 . GTT O2 C2 . . GTT CA2 C2 N2 . GTT HA2 CA2 . . GTT CB2 CA2 SG2 . GTT HB21 CB2 . . GTT HB22 CB2 . . GTT SG2 CB2 HSG . GTT HSG SG2 . . GTT N2 CA2 CD1 . GTT HN2 N2 . . GTT CD1 N2 CG1 . GTT OE1 CD1 . . GTT CG1 CD1 CB1 . GTT HG11 CG1 . . GTT HG12 CG1 . . GTT CB1 CG1 CA1 . GTT HB11 CB1 . . GTT HB12 CB1 . . GTT CA1 CB1 C1 . GTT HA1 CA1 . . GTT N1 CA1 HN11 . GTT HN12 N1 . . GTT HN11 N1 . . GTT C1 CA1 O12 . GTT O11 C1 . . GTT O12 C1 HO2 . GTT HO2 O12 . 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 GTT C3 O31 coval 1.410 0.020 GTT O32 C3 coval 1.310 0.020 GTT HO3 O32 coval 0.980 0.020 GTT CA3 C3 coval 1.510 0.020 GTT HA31 CA3 coval 1.090 0.020 GTT HA32 CA3 coval 1.090 0.020 GTT N3 CA3 coval 1.450 0.020 GTT HN3 N3 coval 1.010 0.020 GTT C2 N3 coval 1.330 0.020 GTT O2 C2 coval 1.410 0.020 GTT CA2 C2 coval 1.500 0.020 GTT HA2 CA2 coval 1.090 0.020 GTT CB2 CA2 coval 1.524 0.020 GTT HB21 CB2 coval 1.090 0.020 GTT HB22 CB2 coval 1.090 0.020 GTT SG2 CB2 coval 1.810 0.020 GTT HSG SG2 coval 0.960 0.020 GTT N2 CA2 coval 1.450 0.020 GTT HN2 N2 coval 1.010 0.020 GTT CD1 N2 coval 1.330 0.020 GTT OE1 CD1 coval 1.410 0.020 GTT CG1 CD1 coval 1.510 0.020 GTT HG11 CG1 coval 1.090 0.020 GTT HG12 CG1 coval 1.090 0.020 GTT CB1 CG1 coval 1.524 0.020 GTT HB11 CB1 coval 1.090 0.020 GTT HB12 CB1 coval 1.090 0.020 GTT CA1 CB1 coval 1.524 0.020 GTT HA1 CA1 coval 1.090 0.020 GTT N1 CA1 coval 1.450 0.020 GTT HN12 N1 coval 1.015 0.020 GTT HN11 N1 coval 1.015 0.020 GTT C1 CA1 coval 1.500 0.020 GTT O11 C1 coval 1.410 0.020 GTT O12 C1 coval 1.310 0.020 GTT HO2 O12 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 GTT O31 C3 O32 119.000 3.000 GTT O31 C3 CA3 120.500 3.000 GTT O32 C3 CA3 120.500 3.000 GTT C3 O32 HO3 109.470 3.000 GTT C3 CA3 HA31 109.470 3.000 GTT C3 CA3 HA32 109.470 3.000 GTT C3 CA3 N3 111.600 3.000 GTT HA31 CA3 HA32 107.900 3.000 GTT HA31 CA3 N3 109.470 3.000 GTT HA32 CA3 N3 109.470 3.000 GTT CA3 N3 HN3 118.500 3.000 GTT CA3 N3 C2 121.500 3.000 GTT HN3 N3 C2 120.000 3.000 GTT N3 C2 O2 123.000 3.000 GTT N3 C2 CA2 116.500 3.000 GTT O2 C2 CA2 120.500 3.000 GTT C2 CA2 HA2 108.810 3.000 GTT C2 CA2 CB2 109.470 3.000 GTT C2 CA2 N2 111.600 3.000 GTT HA2 CA2 CB2 108.340 3.000 GTT HA2 CA2 N2 108.550 3.000 GTT CB2 CA2 N2 110.000 3.000 GTT CA2 CB2 HB21 109.470 3.000 GTT CA2 CB2 HB22 109.470 3.000 GTT CA2 CB2 SG2 112.500 3.000 GTT HB21 CB2 HB22 107.900 3.000 GTT HB21 CB2 SG2 109.470 3.000 GTT HB22 CB2 SG2 109.470 3.000 GTT CB2 SG2 HSG 90.000 3.000 GTT CA2 N2 HN2 118.500 3.000 GTT CA2 N2 CD1 121.500 3.000 GTT HN2 N2 CD1 120.000 3.000 GTT N2 CD1 OE1 123.000 3.000 GTT N2 CD1 CG1 116.500 3.000 GTT OE1 CD1 CG1 120.500 3.000 GTT CD1 CG1 HG11 109.470 3.000 GTT CD1 CG1 HG12 109.470 3.000 GTT CD1 CG1 CB1 109.470 3.000 GTT HG11 CG1 HG12 107.900 3.000 GTT HG11 CG1 CB1 109.470 3.000 GTT HG12 CG1 CB1 109.470 3.000 GTT CG1 CB1 HB11 109.470 3.000 GTT CG1 CB1 HB12 109.470 3.000 GTT CG1 CB1 CA1 111.000 3.000 GTT HB11 CB1 HB12 107.900 3.000 GTT HB11 CB1 CA1 109.470 3.000 GTT HB12 CB1 CA1 109.470 3.000 GTT CB1 CA1 HA1 108.340 3.000 GTT CB1 CA1 N1 109.470 3.000 GTT CB1 CA1 C1 109.470 3.000 GTT HA1 CA1 N1 109.470 3.000 GTT HA1 CA1 C1 108.810 3.000 GTT N1 CA1 C1 109.470 3.000 GTT CA1 N1 HN12 120.000 3.000 GTT CA1 N1 HN11 120.000 3.000 GTT HN12 N1 HN11 120.000 3.000 GTT CA1 C1 O11 120.500 3.000 GTT CA1 C1 O12 120.000 3.000 GTT O11 C1 O12 119.000 3.000 GTT C1 O12 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 GTT var_1 O31 C3 O32 HO3 0.000 20.000 1 GTT var_2 O31 C3 CA3 N3 -147.974 20.000 3 GTT var_3 C3 CA3 N3 C2 157.078 20.000 3 GTT CONST_1 CA3 N3 C2 CA2 180.000 0.000 0 GTT var_4 N3 C2 CA2 N2 69.441 20.000 3 GTT var_5 C2 CA2 CB2 SG2 120.529 20.000 3 GTT var_6 CA2 CB2 SG2 HSG 0.000 20.000 3 GTT var_7 C2 CA2 N2 CD1 -148.321 20.000 3 GTT CONST_2 CA2 N2 CD1 CG1 180.000 0.000 0 GTT var_8 N2 CD1 CG1 CB1 158.320 20.000 3 GTT var_9 CD1 CG1 CB1 CA1 -77.522 20.000 3 GTT var_10 CG1 CB1 CA1 C1 -89.320 20.000 3 GTT var_11 CB1 CA1 N1 HN11 0.000 20.000 1 GTT var_12 CB1 CA1 C1 O12 -114.021 20.000 3 GTT var_13 CA1 C1 O12 HO2 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 GTT chir_01 CA1 N1 C1 CB1 negativ GTT chir_02 CA2 N2 C2 CB2 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 GTT plan-1 C1 0.020 GTT plan-1 CA1 0.020 GTT plan-1 O11 0.020 GTT plan-1 O12 0.020 GTT plan-2 C3 0.020 GTT plan-2 CA3 0.020 GTT plan-2 O31 0.020 GTT plan-2 O32 0.020 GTT plan-3 CD1 0.020 GTT plan-3 CG1 0.020 GTT plan-3 OE1 0.020 GTT plan-3 N2 0.020 GTT plan-4 C2 0.020 GTT plan-4 CA2 0.020 GTT plan-4 O2 0.020 GTT plan-4 N3 0.020 # data_comp_NBN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NBN C4 C CH3 0.000 NBN H41 H HCH3 0.000 NBN H42 H HCH3 0.000 NBN H43 H HCH3 0.000 NBN C3 C CH2 0.000 NBN H31 H HCH2 0.000 NBN H32 H HCH2 0.000 NBN C2 C CH2 0.000 NBN H21 H HCH2 0.000 NBN H22 H HCH2 0.000 NBN C1 C CH2 0.000 NBN H12 H HCH2 0.000 NBN H11 H HCH2 0.000 NBN N N NS 0.000 NBN C C CSP 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 NBN C4 n/a C3 START NBN H41 C4 . . NBN H42 C4 . . NBN H43 C4 . . NBN C3 C4 C2 . NBN H31 C3 . . NBN H32 C3 . . NBN C2 C3 C1 . NBN H21 C2 . . NBN H22 C2 . . NBN C1 C2 N . NBN H12 C1 . . NBN H11 C1 . . NBN N C1 C . NBN C N . 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 NBN H41 C4 coval 1.090 0.020 NBN H42 C4 coval 1.090 0.020 NBN H43 C4 coval 1.090 0.020 NBN C3 C4 coval 1.524 0.020 NBN H31 C3 coval 1.090 0.020 NBN H32 C3 coval 1.090 0.020 NBN C2 C3 coval 1.524 0.020 NBN H21 C2 coval 1.090 0.020 NBN H22 C2 coval 1.090 0.020 NBN C1 C2 coval 1.524 0.020 NBN H12 C1 coval 1.090 0.020 NBN H11 C1 coval 1.090 0.020 NBN N C1 coval 1.450 0.020 NBN C N coval 1.158 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 NBN H41 C4 H42 109.470 3.000 NBN H41 C4 H43 109.470 3.000 NBN H42 C4 H43 109.470 3.000 NBN H41 C4 C3 109.470 3.000 NBN H42 C4 C3 109.470 3.000 NBN H43 C4 C3 109.470 3.000 NBN C4 C3 H31 109.470 3.000 NBN C4 C3 H32 109.470 3.000 NBN C4 C3 C2 111.000 3.000 NBN H31 C3 H32 107.900 3.000 NBN H31 C3 C2 109.470 3.000 NBN H32 C3 C2 109.470 3.000 NBN C3 C2 H21 109.470 3.000 NBN C3 C2 H22 109.470 3.000 NBN C3 C2 C1 111.000 3.000 NBN H21 C2 H22 107.900 3.000 NBN H21 C2 C1 109.470 3.000 NBN H22 C2 C1 109.470 3.000 NBN C2 C1 H12 109.470 3.000 NBN C2 C1 H11 109.470 3.000 NBN C2 C1 N 105.000 3.000 NBN H12 C1 H11 107.900 3.000 NBN H12 C1 N 109.470 3.000 NBN H11 C1 N 109.470 3.000 NBN C1 N C 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 NBN var_1 C4 C3 C2 C1 166.962 20.000 3 NBN var_2 C3 C2 C1 N -97.260 20.000 3 NBN var_3 C2 C1 N C 57.121 20.000 1 # data_comp_PTL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTL O1 O O 0.000 PTL C1 C C1 0.000 PTL H1 H HC1 0.000 PTL C2 C CH2 0.000 PTL H21 H HCH2 0.000 PTL H22 H HCH2 0.000 PTL C3 C CH2 0.000 PTL H31 H HCH2 0.000 PTL H32 H HCH2 0.000 PTL C4 C CH2 0.000 PTL H41 H HCH2 0.000 PTL H42 H HCH2 0.000 PTL C5 C CH3 0.000 PTL H53 H HCH3 0.000 PTL H52 H HCH3 0.000 PTL H51 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 PTL O1 n/a C1 START PTL C1 O1 C2 . PTL H1 C1 . . PTL C2 C1 C3 . PTL H21 C2 . . PTL H22 C2 . . PTL C3 C2 C4 . PTL H31 C3 . . PTL H32 C3 . . PTL C4 C3 C5 . PTL H41 C4 . . PTL H42 C4 . . PTL C5 C4 H51 . PTL H53 C5 . . PTL H52 C5 . . PTL H51 C5 . 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 PTL C1 O1 coval 1.230 0.020 PTL H1 C1 coval 1.090 0.020 PTL C2 C1 coval 1.510 0.020 PTL H21 C2 coval 1.090 0.020 PTL H22 C2 coval 1.090 0.020 PTL C3 C2 coval 1.524 0.020 PTL H31 C3 coval 1.090 0.020 PTL H32 C3 coval 1.090 0.020 PTL C4 C3 coval 1.524 0.020 PTL H41 C4 coval 1.090 0.020 PTL H42 C4 coval 1.090 0.020 PTL C5 C4 coval 1.524 0.020 PTL H53 C5 coval 1.090 0.020 PTL H52 C5 coval 1.090 0.020 PTL H51 C5 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 PTL O1 C1 H1 123.000 3.000 PTL O1 C1 C2 120.500 3.000 PTL H1 C1 C2 120.000 3.000 PTL C1 C2 H21 109.470 3.000 PTL C1 C2 H22 109.470 3.000 PTL C1 C2 C3 109.470 3.000 PTL H21 C2 H22 107.900 3.000 PTL H21 C2 C3 109.470 3.000 PTL H22 C2 C3 109.470 3.000 PTL C2 C3 H31 109.470 3.000 PTL C2 C3 H32 109.470 3.000 PTL C2 C3 C4 111.000 3.000 PTL H31 C3 H32 107.900 3.000 PTL H31 C3 C4 109.470 3.000 PTL H32 C3 C4 109.470 3.000 PTL C3 C4 H41 109.470 3.000 PTL C3 C4 H42 109.470 3.000 PTL C3 C4 C5 111.000 3.000 PTL H41 C4 H42 107.900 3.000 PTL H41 C4 C5 109.470 3.000 PTL H42 C4 C5 109.470 3.000 PTL C4 C5 H53 109.470 3.000 PTL C4 C5 H52 109.470 3.000 PTL C4 C5 H51 109.470 3.000 PTL H53 C5 H52 109.470 3.000 PTL H53 C5 H51 109.470 3.000 PTL H52 C5 H51 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 PTL var_1 O1 C1 C2 C3 -55.866 20.000 1 PTL var_2 C1 C2 C3 C4 -57.738 20.000 3 PTL var_3 C2 C3 C4 C5 168.891 20.000 3 PTL var_4 C3 C4 C5 H51 0.000 20.000 1 # data_comp_TOS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TOS O1S O OS 0.000 TOS S S S 0.000 TOS O2S O OH1 0.000 TOS HOS2 H HOH1 0.000 TOS C4 C CR6 0.000 TOS C2 C CR16 0.000 TOS H2 H HCR6 0.000 TOS C3 C CR16 0.000 TOS H3 H HCR6 0.000 TOS C1 C CR6 0.000 TOS C7 C CH3 0.000 TOS H73 H HCH3 0.000 TOS H72 H HCH3 0.000 TOS H71 H HCH3 0.000 TOS C5 C CR16 0.000 TOS H5 H HCR6 0.000 TOS C6 C CR16 0.000 TOS 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 TOS O1S n/a S START TOS S O1S C4 . TOS O2S S HOS2 . TOS HOS2 O2S . . TOS C4 S C3 . TOS C3 C4 C2 . TOS H3 C3 . . TOS C2 C3 C1 . TOS H2 C2 . . TOS C1 C2 C6 . TOS C7 C1 H71 . TOS H73 C7 . . TOS H72 C7 . . TOS H71 C7 . . TOS C6 C1 C5 . TOS H6 C6 . . TOS C5 C6 H5 . TOS H5 C5 . END TOS C4 C5 . 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 TOS S O1S coval 1.460 0.020 TOS O2S S coval 1.460 0.020 TOS HOS2 O2S coval 0.980 0.020 TOS C4 S coval 1.750 0.020 TOS C4 C5 coval 1.390 0.020 TOS C3 C4 coval 1.390 0.020 TOS H3 C3 coval 1.090 0.020 TOS C2 C3 coval 1.390 0.020 TOS H2 C2 coval 1.090 0.020 TOS C1 C2 coval 1.390 0.020 TOS C7 C1 coval 1.500 0.020 TOS H73 C7 coval 1.090 0.020 TOS H72 C7 coval 1.090 0.020 TOS H71 C7 coval 1.090 0.020 TOS C6 C1 coval 1.390 0.020 TOS H6 C6 coval 1.090 0.020 TOS C6 C5 coval 1.390 0.020 TOS H5 C5 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 TOS O1S S O2S 111.000 3.000 TOS O1S S C4 109.000 3.000 TOS O2S S C4 109.000 3.000 TOS S O2S HOS2 120.000 3.000 TOS S C4 C3 120.000 3.000 TOS S C4 C5 120.000 3.000 TOS C3 C4 C5 120.000 3.000 TOS C4 C3 H3 120.000 3.000 TOS C4 C3 C2 120.000 3.000 TOS H3 C3 C2 120.000 3.000 TOS C3 C2 H2 120.000 3.000 TOS C3 C2 C1 120.000 3.000 TOS H2 C2 C1 120.000 3.000 TOS C2 C1 C7 120.000 3.000 TOS C2 C1 C6 120.000 3.000 TOS C7 C1 C6 120.000 3.000 TOS C1 C7 H73 109.470 3.000 TOS C1 C7 H72 109.470 3.000 TOS C1 C7 H71 109.470 3.000 TOS H73 C7 H72 109.470 3.000 TOS H73 C7 H71 109.470 3.000 TOS H72 C7 H71 109.470 3.000 TOS C1 C6 H6 120.000 3.000 TOS C1 C6 C5 120.000 3.000 TOS H6 C6 C5 120.000 3.000 TOS C6 C5 H5 120.000 3.000 TOS C5 C6 C4 120.000 3.000 TOS H5 C5 C4 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 TOS var_1 O1S S O2S HOS2 0.000 20.000 1 TOS var_2 O1S S C4 C3 49.411 20.000 1 TOS var_3 O1S S C4 C5 -134.129 20.000 1 TOS CONST_1 S C4 C3 C2 0.000 0.000 0 TOS CONST_2 C4 C3 C2 C1 0.000 0.000 0 TOS CONST_3 C3 C2 C1 C6 0.000 0.000 0 TOS var_4 C2 C1 C7 H71 60.000 20.000 1 TOS CONST_4 C2 C1 C6 C5 0.000 0.000 0 TOS CONST_5 C1 C6 C5 C4 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 TOS plan-1 C1 0.020 TOS plan-1 S 0.020 TOS plan-1 C2 0.020 TOS plan-1 C3 0.020 TOS plan-1 C4 0.020 TOS plan-1 C5 0.020 TOS plan-1 C6 0.020 TOS plan-1 C7 0.020 # data_comp_GNP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GNP O3G O OH1 0.0 GNP HO3G H HOH1 0.0 GNP PG P P 0.0 GNP O1G O OP 0.0 GNP O2G O OP 0.0 GNP N3B N NH1 0.0 GNP HN3B H HNH1 0.0 GNP PB P P 0.0 GNP O1B O OP 0.0 GNP O2B O OP 0.0 GNP O3A O OP 0.0 GNP PA P P 0.0 GNP O1A O OP 0.0 GNP O2A O OP 0.0 GNP O5* O OC2 0.0 GNP C5* C CH2 0.0 GNP H5*1 H HCH2 0.0 GNP H5*2 H HCH2 0.0 GNP C4* C CH1 0.0 GNP H4* H HCH1 0.0 GNP O4* O O2 0.0 GNP C1* C CH1 0.0 GNP H1* H HCH1 0.0 GNP N9 N NR5 0.0 GNP C8 C CR15 0.0 GNP H8 H HCR5 0.0 GNP N7 N NRD5 0.0 GNP C5 C CR56 0.0 GNP C4 C CR56 0.0 GNP N3 N NRD6 0.0 GNP C2 C CR6 0.0 GNP N2 N NH2 0.0 GNP H21 H HNH2 0.0 GNP H22 H HNH2 0.0 GNP N1 N NR16 0.0 GNP H1 H HNR6 0.0 GNP C6 C CR6 0.0 GNP O6 O O 0.0 GNP C2* C CH1 0.0 GNP H2* H HCH1 0.0 GNP O2* O OH1 0.0 GNP HO2* H HOH1 0.0 GNP C3* C CH1 0.0 GNP H3* H HCH1 0.0 GNP O3* O OC2 0.0 GNP HO3* H HOH1 0.0 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 GNP O3G n/a PG START GNP HO3G O3G . . GNP PG O3G N3B . GNP O1G PG . . GNP O2G PG . . GNP N3B PG PB . GNP HN3B N3B . . GNP PB N3B O3A . GNP O1B PB . . GNP O2B PB . . GNP O3A PB . . GNP PA O3A O5* . GNP O1A PA . . GNP O2A PA . . GNP O5* PA C5* . GNP C5* O5* C4* . GNP H5*1 C5* . . GNP H5*2 C5* . . GNP C4* C5* C3* . GNP H4* C4* . . GNP O4* C4* C1* . GNP C1* O4* C2* . GNP H1* C1* . . GNP N9 C1* C8 . GNP C8 N9 N7 . GNP H8 C8 . . GNP N7 C8 C5 . GNP C5 N7 C4 . GNP C4 C5 N3 . GNP N3 C4 C2 . GNP C2 N3 N1 . GNP N2 C2 H22 . GNP H21 N2 . . GNP H22 N2 . . GNP N1 C2 C6 . GNP H1 N1 . . GNP C6 N1 O6 . GNP O6 C6 . . GNP C2* C1* O2* . GNP H2* C2* . . GNP O2* C2* HO2* . GNP HO2* O2* . . GNP C3* C4* O3* . GNP H3* C3* . . GNP O3* C3* . END GNP HO3* O3* . . GNP C2* C3* . ADD GNP N9 C4 . ADD GNP C6 C5 . 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 GNP PG O3G coval 1.520 0.020 GNP O3G HO3G coval 0.980 0.020 GNP PG O1G coval 1.480 0.020 GNP PG O2G coval 1.480 0.020 GNP PG N3B coval 1.580 0.020 GNP N3B HN3B coval 0.980 0.020 GNP PB N3B coval 1.580 0.020 GNP PB O1B coval 1.480 0.020 GNP PB O2B coval 1.480 0.020 GNP PB O3A coval 1.520 0.020 GNP PA O3A coval 1.520 0.020 GNP PA O1A coval 1.480 0.020 GNP PA O2A coval 1.480 0.020 GNP PA O5* coval 1.580 0.020 GNP C1* C2* coval 1.525 0.020 GNP C2* C3* coval 1.525 0.020 GNP C3* C4* coval 1.523 0.020 GNP C3* O3* coval 1.422 0.030 GNP C4* C5* coval 1.518 0.020 GNP C4* O4* coval 1.450 0.020 GNP O4* C1* coval 1.414 0.020 GNP C5* O5* coval 1.423 0.030 GNP C2* O2* coval 1.414 0.020 GNP C5* H5*1 coval 0.980 0.020 GNP C5* H5*2 coval 0.980 0.020 GNP C4* H4* coval 0.980 0.020 GNP C1* H1* coval 0.980 0.020 GNP C2* H2* coval 0.980 0.020 GNP O2* HO2* coval 0.980 0.020 GNP C3* H3* coval 0.980 0.020 GNP O3* HO3* coval 0.980 0.020 GNP N1 C2 coval 1.375 0.020 GNP C2 N3 coval 1.327 0.020 GNP N3 C4 coval 1.355 0.020 GNP C4 C5 coval 1.377 0.020 GNP C5 C6 coval 1.415 0.020 GNP C6 N1 coval 1.393 0.020 GNP C5 N7 coval 1.389 0.020 GNP N7 C8 coval 1.304 0.020 GNP C8 N9 coval 1.374 0.020 GNP N9 C4 coval 1.377 0.020 GNP C2 N2 coval 1.341 0.020 GNP C6 O6 coval 1.239 0.020 GNP N9 C1* coval 1.460 0.020 GNP N1 H1 coval 0.980 0.020 GNP C8 H8 coval 0.980 0.020 GNP N2 H21 coval 0.980 0.020 GNP N2 H22 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 GNP C6 N1 C2 124.900 3.000 GNP N1 C2 N3 124.000 3.000 GNP C2 N3 C4 111.800 3.000 GNP N3 C4 C5 128.400 3.000 GNP C4 C5 C6 119.100 3.000 GNP C5 C6 N1 111.700 3.000 GNP C4 C5 N7 110.800 3.000 GNP C5 N7 C8 104.200 3.000 GNP N7 C8 N9 113.500 3.000 GNP C8 N9 C4 106.000 3.000 GNP C1* N9 C4 127.000 3.000 GNP C1* N9 C8 127.000 3.000 GNP N9 C4 C5 105.600 3.000 GNP N3 C4 N9 126.000 3.000 GNP C6 C5 N7 130.100 3.000 GNP N1 C2 N2 116.300 3.000 GNP N3 C2 N2 119.700 3.000 GNP N1 C6 O6 120.000 3.000 GNP C5 C6 O6 128.300 3.000 GNP N9 C1* O4* 108.400 3.000 GNP N9 C1* C2* 113.500 3.000 GNP C6 N1 H1 117.600 3.000 GNP C2 N1 H1 117.600 3.000 GNP C2 N2 H21 120.000 3.000 GNP C2 N2 H22 120.000 3.000 GNP H21 N2 H22 120.000 3.000 GNP N9 C8 H8 123.300 3.000 GNP N7 C8 H8 123.300 3.000 GNP O4* C1* C2* 106.400 3.000 GNP C1* C2* C3* 101.600 3.000 GNP C2* C3* C4* 102.400 3.000 GNP C2* C3* O3* 111.500 3.000 GNP O3* C3* C4* 110.000 3.000 GNP C3* C4* C5* 114.900 3.000 GNP C3* C4* O4* 105.400 3.000 GNP O4* C4* C5* 109.400 3.000 GNP C4* O4* C1* 109.700 3.000 GNP C4* C5* O5* 110.800 3.000 GNP O3G PG O1G 109.000 3.000 GNP O3G PG O2G 120.000 3.000 GNP O1G PG O2G 120.000 3.000 GNP N3B PG O1G 112.000 3.000 GNP N3B PG O2G 109.000 3.000 GNP N3B PG O3G 109.000 3.000 GNP PG O3G HO3G 120.000 3.000 GNP PB N3B PG 120.000 3.000 GNP PB N3B HN3B 120.000 3.000 GNP PG N3B HN3B 120.000 3.000 GNP N3B PB O1B 112.000 3.000 GNP N3B PB O2B 108.000 3.000 GNP O1B PB O2B 120.000 3.000 GNP O3A PB O1B 109.000 3.000 GNP O3A PB O2B 109.000 3.000 GNP O3A PB N3B 109.000 3.000 GNP PA O3A PB 120.000 3.000 GNP O3A PA O1A 109.000 3.000 GNP O3A PA O2A 112.000 3.000 GNP O1A PA O2A 120.000 3.000 GNP O5* PA O1A 109.000 3.000 GNP O5* PA O2A 109.000 3.000 GNP O5* PA O3A 109.000 3.000 GNP C5* O5* PA 120.000 3.000 GNP C1* C2* O2* 110.200 3.000 GNP O2* C2* C3* 112.400 3.000 GNP O5* C5* H5*1 109.000 3.000 GNP O5* C5* H5*2 109.000 3.000 GNP C4* C5* H5*1 109.000 3.000 GNP C4* C5* H5*2 109.000 3.000 GNP H5*1 C5* H5*2 109.000 3.000 GNP C5* C4* H4* 109.000 3.000 GNP O4* C4* H4* 109.000 3.000 GNP C3* C4* H4* 109.000 3.000 GNP O4* C1* H1* 109.000 3.000 GNP C2* C1* H1* 109.000 3.000 GNP N9 C1* H1* 109.000 3.000 GNP C1* C2* H2* 109.000 3.000 GNP O2* C2* H2* 109.000 3.000 GNP C2* O2* HO2* 109.000 3.000 GNP C4* C3* H3* 109.000 3.000 GNP C3* C2* H2* 109.000 3.000 GNP C2* C3* H3* 109.000 3.000 GNP O3* C3* H3* 109.000 3.000 GNP C3* O3* HO3* 109.000 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 GNP var_1 O3G PG N3B PB 180.000 25.000 2 GNP var_2 PG N3B PB O3A 150.000 25.000 3 GNP var_3 N3B PB O3A PA -100.000 25.000 2 GNP var_4 PB O3A PA O5* 170.000 25.000 3 GNP var_5 O3A PA O5* C5* -30.000 25.000 2 GNP beta PA O5* C5* C4* 170.000 25.000 3 GNP gamma O5* C5* C4* C3* 55.000 20.000 3 GNP delta C5* C4* C3* O3* 88.000 30.000 3 GNP nu0 C4* O4* C1* C2* 13.000 40.000 3 GNP nu1 O4* C1* C2* C3* -33.000 40.000 3 GNP nu4 C5* C4* O4* C1* 137.000 40.000 3 GNP chi O4* C1* N9 C8 30.000 40.000 2 GNP CONST_01 C1* N9 C8 N7 180.000 0.000 0 GNP CONST_02 N9 C8 N7 C5 0.000 0.000 0 GNP CONST_03 C8 N7 C5 C4 0.000 0.000 0 GNP CONST_04 N7 C5 C4 N3 180.000 0.000 0 GNP CONST_05 C5 C4 N3 C2 0.000 0.000 0 GNP CONST_06 C4 N3 C2 N1 0.000 0.000 0 GNP hh1 N3 C2 N2 H22 0.000 40.000 1 GNP CONST_07 N3 C2 N1 C6 0.000 0.000 0 GNP CONST_08 C2 N1 C6 C5 0.000 0.000 0 GNP var_h C4* C3* O3* HO3* 0.000 40.000 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 GNP chir_01 C3* C2* O3* C4* positiv GNP chir_02 C4* C3* O4* C5* positiv GNP chir_03 C1* N9 O4* C2* positiv GNP chir_04 C2* C1* O2* C3* 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 GNP plan N1 0.020 GNP plan C2 0.020 GNP plan N2 0.020 GNP plan N3 0.020 GNP plan C4 0.020 GNP plan C5 0.020 GNP plan C6 0.020 GNP plan O6 0.020 GNP plan N7 0.020 GNP plan C8 0.020 GNP plan N9 0.020 GNP plan C1* 0.020 # data_comp_TPP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TPP O1B O OP 0.000 TPP PB P P 0.000 TPP O2B O OH1 0.000 TPP HOB2 H HOH1 0.000 TPP O3B O OH1 0.000 TPP HOB3 H HOH1 0.000 TPP O3A O O2 0.000 TPP PA P P 0.000 TPP O1A O OP 0.000 TPP O2A O OH1 0.000 TPP HOA2 H HOH1 0.000 TPP O7 O O2 0.000 TPP C7 C CH2 0.000 TPP H71 H HCH2 0.000 TPP H72 H HCH2 0.000 TPP C6 C CH2 0.000 TPP H61 H HCH2 0.000 TPP H62 H HCH2 0.000 TPP C5 C CR5 0.000 TPP C4 C CR5 0.000 TPP CM4 C CH3 0.000 TPP HM43 H HCH3 0.000 TPP HM42 H HCH3 0.000 TPP HM41 H HCH3 0.000 TPP S1 S S 0.000 TPP C2 C CR15 0.000 TPP H2 H HCR5 0.000 TPP N3 N NR5 0.000 TPP C7, C CH2 0.000 TPP H7,1 H HCH2 0.000 TPP H7,2 H HCH2 0.000 TPP C5, C CR6 0.000 TPP C6, C CR16 0.000 TPP H6, H HCR6 0.000 TPP C4, C CR6 0.000 TPP N4, N NH2 0.000 TPP HN42 H HNH2 0.000 TPP HN41 H HNH2 0.000 TPP N3, N NR16 0.000 TPP C2, C CR6 0.000 TPP N1, N NR16 0.000 TPP CM2 C CH3 0.000 TPP HM23 H HCH3 0.000 TPP HM22 H HCH3 0.000 TPP HM21 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 TPP O1B n/a PB START TPP PB O1B O3A . TPP O2B PB HOB2 . TPP HOB2 O2B . . TPP O3B PB HOB3 . TPP HOB3 O3B . . TPP O3A PB PA . TPP PA O3A O7 . TPP O1A PA . . TPP O2A PA HOA2 . TPP HOA2 O2A . . TPP O7 PA C7 . TPP C7 O7 C6 . TPP H71 C7 . . TPP H72 C7 . . TPP C6 C7 C5 . TPP H61 C6 . . TPP H62 C6 . . TPP C5 C6 S1 . TPP C4 C5 CM4 . TPP CM4 C4 HM41 . TPP HM43 CM4 . . TPP HM42 CM4 . . TPP HM41 CM4 . . TPP S1 C5 C2 . TPP C2 S1 N3 . TPP H2 C2 . . TPP N3 C2 C7, . TPP C7, N3 C5, . TPP H7,1 C7, . . TPP H7,2 C7, . . TPP C5, C7, C4, . TPP C6, C5, H6, . TPP H6, C6, . . TPP C4, C5, N3, . TPP N4, C4, HN41 . TPP HN42 N4, . . TPP HN41 N4, . . TPP N3, C4, C2, . TPP C2, N3, CM2 . TPP N1, C2, . . TPP CM2 C2, HM21 . TPP HM23 CM2 . . TPP HM22 CM2 . . TPP HM21 CM2 . END TPP N1, C6, . ADD TPP N3 C4 . 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 TPP PB O1B coval 1.480 0.020 TPP O2B PB coval 1.480 0.020 TPP HOB2 O2B coval 0.980 0.020 TPP O3B PB coval 1.480 0.020 TPP HOB3 O3B coval 0.980 0.020 TPP O3A PB coval 1.610 0.020 TPP PA O3A coval 1.610 0.020 TPP O1A PA coval 1.480 0.020 TPP O2A PA coval 1.540 0.020 TPP HOA2 O2A coval 0.980 0.020 TPP O7 PA coval 1.610 0.020 TPP C7 O7 coval 1.410 0.020 TPP H71 C7 coval 1.090 0.020 TPP H72 C7 coval 1.090 0.020 TPP C6 C7 coval 1.524 0.020 TPP H61 C6 coval 1.090 0.020 TPP H62 C6 coval 1.090 0.020 TPP C5 C6 coval 1.500 0.020 TPP C4 C5 coval 1.390 0.020 TPP CM4 C4 coval 1.500 0.020 TPP HM43 CM4 coval 1.090 0.020 TPP HM42 CM4 coval 1.090 0.020 TPP HM41 CM4 coval 1.090 0.020 TPP S1 C5 coval 1.595 0.020 TPP C2 S1 coval 1.595 0.020 TPP H2 C2 coval 1.090 0.020 TPP N3 C2 coval 1.370 0.020 TPP N3 C4 coval 1.350 0.020 TPP C7, N3 coval 1.440 0.020 TPP H7,1 C7, coval 1.090 0.020 TPP H7,2 C7, coval 1.090 0.020 TPP C5, C7, coval 1.511 0.020 TPP C6, C5, coval 1.390 0.020 TPP H6, C6, coval 1.090 0.020 TPP C4, C5, coval 1.390 0.020 TPP N4, C4, coval 1.330 0.020 TPP HN42 N4, coval 1.015 0.020 TPP HN41 N4, coval 1.015 0.020 TPP N3, C4, coval 1.380 0.020 TPP C2, N3, coval 1.380 0.020 TPP N1, C2, coval 1.380 0.020 TPP N1, C6, coval 1.380 0.020 TPP CM2 C2, coval 1.500 0.020 TPP HM23 CM2 coval 1.090 0.020 TPP HM22 CM2 coval 1.090 0.020 TPP HM21 CM2 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 TPP O1B PB O2B 109.500 3.000 TPP O1B PB O3B 109.500 3.000 TPP O1B PB O3A 109.500 3.000 TPP O2B PB O3B 109.500 3.000 TPP O2B PB O3A 109.500 3.000 TPP O3B PB O3A 109.500 3.000 TPP PB O2B HOB2 120.000 3.000 TPP PB O3B HOB3 120.000 3.000 TPP PB O3A PA 120.500 3.000 TPP O3A PA O1A 108.200 3.000 TPP O3A PA O2A 109.500 3.000 TPP O3A PA O7 102.600 3.000 TPP O1A PA O2A 109.500 3.000 TPP O1A PA O7 108.200 3.000 TPP O2A PA O7 109.500 3.000 TPP PA O2A HOA2 120.000 3.000 TPP PA O7 C7 120.500 3.000 TPP O7 C7 H71 109.470 3.000 TPP O7 C7 H72 109.470 3.000 TPP O7 C7 C6 109.470 3.000 TPP H71 C7 H72 107.900 3.000 TPP H71 C7 C6 109.470 3.000 TPP H72 C7 C6 109.470 3.000 TPP C7 C6 H61 109.470 3.000 TPP C7 C6 H62 109.470 3.000 TPP C7 C6 C5 109.470 3.000 TPP H61 C6 H62 107.900 3.000 TPP H61 C6 C5 109.470 3.000 TPP H62 C6 C5 109.470 3.000 TPP C6 C5 C4 126.000 3.000 TPP C6 C5 S1 108.000 3.000 TPP C4 C5 S1 108.000 3.000 TPP C5 C4 CM4 126.000 3.000 TPP C5 C4 N3 108.000 3.000 TPP CM4 C4 N3 126.000 3.000 TPP C4 CM4 HM43 109.470 3.000 TPP C4 CM4 HM42 109.470 3.000 TPP C4 CM4 HM41 109.470 3.000 TPP HM43 CM4 HM42 109.470 3.000 TPP HM43 CM4 HM41 109.470 3.000 TPP HM42 CM4 HM41 109.470 3.000 TPP C5 S1 C2 90.000 3.000 TPP S1 C2 H2 108.000 3.000 TPP S1 C2 N3 108.000 3.000 TPP H2 C2 N3 126.000 3.000 TPP C2 N3 C7, 126.000 3.000 TPP C2 N3 C4 108.000 3.000 TPP C7, N3 C4 126.000 3.000 TPP N3 C7, H7,1 109.500 3.000 TPP N3 C7, H7,2 109.500 3.000 TPP N3 C7, C5, 109.500 3.000 TPP H7,1 C7, H7,2 107.900 3.000 TPP H7,1 C7, C5, 109.470 3.000 TPP H7,2 C7, C5, 109.470 3.000 TPP C7, C5, C6, 120.000 3.000 TPP C7, C5, C4, 120.000 3.000 TPP C6, C5, C4, 120.000 3.000 TPP C5, C6, H6, 120.000 3.000 TPP C5, C6, N1, 120.000 3.000 TPP H6, C6, N1, 120.000 3.000 TPP C5, C4, N4, 120.000 3.000 TPP C5, C4, N3, 120.000 3.000 TPP N4, C4, N3, 120.000 3.000 TPP C4, N4, HN42 120.000 3.000 TPP C4, N4, HN41 120.000 3.000 TPP HN42 N4, HN41 120.000 3.000 TPP C4, N3, C2, 120.000 3.000 TPP N3, C2, N1, 120.000 3.000 TPP N3, C2, CM2 120.000 3.000 TPP N1, C2, CM2 120.000 3.000 TPP C2, N1, C6, 120.000 3.000 TPP C2, CM2 HM23 109.470 3.000 TPP C2, CM2 HM22 109.470 3.000 TPP C2, CM2 HM21 109.470 3.000 TPP HM23 CM2 HM22 109.470 3.000 TPP HM23 CM2 HM21 109.470 3.000 TPP HM22 CM2 HM21 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 TPP var_1 O1B PB O2B HOB2 0.000 20.000 1 TPP var_2 O1B PB O3B HOB3 0.000 20.000 1 TPP var_3 O1B PB O3A PA -19.056 20.000 1 TPP var_4 PB O3A PA O7 123.049 20.000 1 TPP var_5 O3A PA O2A HOA2 0.000 20.000 1 TPP var_6 O3A PA O7 C7 52.817 20.000 1 TPP var_7 PA O7 C7 C6 -157.412 20.000 1 TPP var_8 O7 C7 C6 C5 -175.271 20.000 3 TPP var_9 C7 C6 C5 S1 -48.778 20.000 2 TPP CONST_1 C6 C5 C4 CM4 0.000 0.000 0 TPP CONST_2 C6 C5 C4 N3 180.000 0.000 0 TPP var_10 C5 C4 CM4 HM41 60.000 20.000 1 TPP var_11 C6 C5 S1 C2 178.245 20.000 1 TPP CONST_3 C5 S1 C2 N3 0.465 0.000 0 TPP CONST_4 S1 C2 N3 C7, 180.000 0.000 0 TPP CONST_5 S1 C2 N3 C4 0.000 0.000 0 TPP var_12 C2 N3 C7, C5, 87.081 20.000 1 TPP var_13 N3 C7, C5, C4, -64.106 20.000 2 TPP CONST_6 C7, C5, C6, N1, 180.000 0.000 0 TPP CONST_7 C7, C5, C4, N3, 180.000 0.000 0 TPP var_14 C5, C4, N4, HN41 0.000 20.000 1 TPP CONST_8 C5, C4, N3, C2, 0.000 0.000 0 TPP CONST_9 C4, N3, C2, CM2 180.000 0.000 0 TPP CONST_10 N3, C2, N1, C6, 0.000 0.000 0 TPP var_15 N3, C2, CM2 HM21 60.000 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 TPP plan-1 C2, 0.020 TPP plan-1 N1, 0.020 TPP plan-1 CM2 0.020 TPP plan-1 N3, 0.020 TPP plan-1 C4, 0.020 TPP plan-1 C5, 0.020 TPP plan-1 C6, 0.020 TPP plan-1 C7, 0.020 TPP plan-1 CM2 0.020 TPP plan-1 N4, 0.020 TPP plan-2 N3 0.020 TPP plan-2 C7, 0.020 TPP plan-2 C2 0.020 TPP plan-2 C4 0.020 TPP plan-2 S1 0.020 TPP plan-2 C5 0.020 TPP plan-2 CM4 0.020 TPP plan-2 C7, 0.020 TPP plan-2 C6 0.020 # data_comp_AZM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AZM O3 O O 0.000 AZM C3 C C 0.000 AZM C4 C CH3 0.000 AZM H43 H HCH3 0.000 AZM H42 H HCH3 0.000 AZM H41 H HCH3 0.000 AZM N4 N NH1 0.000 AZM HN4 H HNH1 0.000 AZM C2 C CR5 0.000 AZM S2 S S 0.000 AZM N2 N NR15 0.000 AZM N3 N NR15 0.000 AZM C1 C CR5 0.000 AZM S1 S S 0.000 AZM O1 O OS 0.000 AZM O2 O OS 0.000 AZM N1 N NH2 0.000 AZM HN12 H HNH2 0.000 AZM 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 AZM O3 n/a C3 START AZM C3 O3 N4 . AZM C4 C3 H41 . AZM H43 C4 . . AZM H42 C4 . . AZM H41 C4 . . AZM N4 C3 C2 . AZM HN4 N4 . . AZM C2 N4 N2 . AZM S2 C2 . . AZM N2 C2 N3 . AZM N3 N2 C1 . AZM C1 N3 S1 . AZM S1 C1 N1 . AZM O1 S1 . . AZM O2 S1 . . AZM N1 S1 HN11 . AZM HN12 N1 . . AZM HN11 N1 . END AZM C1 S2 . 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 AZM C3 O3 coval 1.240 0.020 AZM C4 C3 coval 1.500 0.020 AZM H43 C4 coval 1.090 0.020 AZM H42 C4 coval 1.090 0.020 AZM H41 C4 coval 1.090 0.020 AZM N4 C3 coval 1.330 0.020 AZM HN4 N4 coval 1.010 0.020 AZM C2 N4 coval 1.400 0.020 AZM S2 C2 coval 1.595 0.020 AZM N2 C2 coval 1.350 0.020 AZM N3 N2 coval 1.450 0.020 AZM C1 N3 coval 1.350 0.020 AZM C1 S2 coval 1.720 0.020 AZM S1 C1 coval 1.720 0.020 AZM O1 S1 coval 1.460 0.020 AZM O2 S1 coval 1.460 0.020 AZM N1 S1 coval 1.600 0.020 AZM HN12 N1 coval 1.015 0.020 AZM 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 AZM O3 C3 C4 123.000 3.000 AZM O3 C3 N4 123.000 3.000 AZM C4 C3 N4 116.500 3.000 AZM C3 C4 H43 109.470 3.000 AZM C3 C4 H42 109.470 3.000 AZM C3 C4 H41 109.470 3.000 AZM H43 C4 H42 109.470 3.000 AZM H43 C4 H41 109.470 3.000 AZM H42 C4 H41 109.470 3.000 AZM C3 N4 HN4 120.000 3.000 AZM C3 N4 C2 120.000 3.000 AZM HN4 N4 C2 120.000 3.000 AZM N4 C2 S2 108.000 3.000 AZM N4 C2 N2 108.000 3.000 AZM S2 C2 N2 108.000 3.000 AZM C2 S2 C1 90.000 3.000 AZM C2 N2 N3 108.000 3.000 AZM N2 N3 C1 108.000 3.000 AZM N3 C1 S1 108.000 3.000 AZM N3 C1 S2 108.000 3.000 AZM S1 C1 S2 108.000 3.000 AZM C1 S1 O1 103.000 3.000 AZM C1 S1 O2 103.000 3.000 AZM C1 S1 N1 103.000 3.000 AZM O1 S1 O2 109.470 3.000 AZM O1 S1 N1 103.000 3.000 AZM O2 S1 N1 103.000 3.000 AZM S1 N1 HN12 120.000 3.000 AZM S1 N1 HN11 120.000 3.000 AZM 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 AZM var_1 O3 C3 C4 H41 0.000 20.000 1 AZM CONST_1 O3 C3 N4 C2 0.000 0.000 0 AZM var_2 C3 N4 C2 N2 180.000 20.000 1 AZM var_3 N4 C2 S2 C1 180.000 20.000 1 AZM CONST_2 N4 C2 N2 N3 180.000 0.000 0 AZM CONST_3 C2 N2 N3 C1 0.000 0.000 0 AZM CONST_4 N2 N3 C1 S1 180.000 0.000 0 AZM CONST_5 N2 N3 C1 S2 0.000 0.000 0 AZM var_4 N3 C1 S1 N1 -46.709 20.000 1 AZM var_5 C1 S1 N1 HN11 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 AZM plan-1 C1 0.020 AZM plan-1 N3 0.020 AZM plan-1 S1 0.020 AZM plan-1 S2 0.020 AZM plan-1 C2 0.020 AZM plan-1 N2 0.020 AZM plan-2 C3 0.020 AZM plan-2 C4 0.020 AZM plan-2 N4 0.020 AZM plan-2 O3 0.020 # data_comp_REA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge REA O1 O O 0.000 REA C15 C C 0.000 REA O2 O OH1 0.000 REA HO2 H HOH1 0.000 REA C14 C C1 0.000 REA H14 H HC1 0.000 REA C13 C C 0.000 REA C20 C CH3 0.000 REA H203 H HCH3 0.000 REA H202 H HCH3 0.000 REA H201 H HCH3 0.000 REA C12 C C1 0.000 REA H12 H HC1 0.000 REA C11 C C1 0.000 REA H11 H HC1 0.000 REA C10 C C1 0.000 REA H10 H HC1 0.000 REA C9 C C 0.000 REA C19 C CH3 0.000 REA H193 H HCH3 0.000 REA H192 H HCH3 0.000 REA H191 H HCH3 0.000 REA C8 C C1 0.000 REA H8 H HC1 0.000 REA C7 C C1 0.000 REA H7 H HC1 0.000 REA C6 C C 0.000 REA C5 C C 0.000 REA C18 C CH3 0.000 REA H183 H HCH3 0.000 REA H182 H HCH3 0.000 REA H181 H HCH3 0.000 REA C4 C CH2 0.000 REA H41 H HCH2 0.000 REA H42 H HCH2 0.000 REA C3 C CH2 0.000 REA H31 H HCH2 0.000 REA H32 H HCH2 0.000 REA C2 C CH2 0.000 REA H21 H HCH2 0.000 REA H22 H HCH2 0.000 REA C1 C CT 0.000 REA C17 C CH3 0.000 REA H173 H HCH3 0.000 REA H172 H HCH3 0.000 REA H171 H HCH3 0.000 REA C16 C CH3 0.000 REA H163 H HCH3 0.000 REA H162 H HCH3 0.000 REA 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 REA O1 n/a C15 START REA C15 O1 C14 . REA O2 C15 HO2 . REA HO2 O2 . . REA C14 C15 C13 . REA H14 C14 . . REA C13 C14 C12 . REA C20 C13 H201 . REA H203 C20 . . REA H202 C20 . . REA H201 C20 . . REA C12 C13 C11 . REA H12 C12 . . REA C11 C12 C10 . REA H11 C11 . . REA C10 C11 C9 . REA H10 C10 . . REA C9 C10 C8 . REA C19 C9 H191 . REA H193 C19 . . REA H192 C19 . . REA H191 C19 . . REA C8 C9 C7 . REA H8 C8 . . REA C7 C8 C6 . REA H7 C7 . . REA C6 C7 C5 . REA C5 C6 C4 . REA C18 C5 H181 . REA H183 C18 . . REA H182 C18 . . REA H181 C18 . . REA C4 C5 C3 . REA H41 C4 . . REA H42 C4 . . REA C3 C4 C2 . REA H31 C3 . . REA H32 C3 . . REA C2 C3 C1 . REA H21 C2 . . REA H22 C2 . . REA C1 C2 C16 . REA C17 C1 H171 . REA H173 C17 . . REA H172 C17 . . REA H171 C17 . . REA C16 C1 H161 . REA H163 C16 . . REA H162 C16 . . REA H161 C16 . END REA 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 REA C15 O1 coval 1.310 0.020 REA O2 C15 coval 1.310 0.020 REA HO2 O2 coval 0.980 0.020 REA C14 C15 coval 1.470 0.020 REA H14 C14 coval 1.090 0.020 REA C13 C14 coval 1.410 0.020 REA C20 C13 coval 1.500 0.020 REA H203 C20 coval 1.090 0.020 REA H202 C20 coval 1.090 0.020 REA H201 C20 coval 1.090 0.020 REA C12 C13 coval 1.470 0.020 REA H12 C12 coval 1.090 0.020 REA C11 C12 coval 1.470 0.020 REA H11 C11 coval 1.090 0.020 REA C10 C11 coval 1.470 0.020 REA H10 C10 coval 1.090 0.020 REA C9 C10 coval 1.470 0.020 REA C19 C9 coval 1.500 0.020 REA H193 C19 coval 1.090 0.020 REA H192 C19 coval 1.090 0.020 REA H191 C19 coval 1.090 0.020 REA C8 C9 coval 1.470 0.020 REA H8 C8 coval 1.090 0.020 REA C7 C8 coval 1.470 0.020 REA H7 C7 coval 1.090 0.020 REA C6 C7 coval 1.470 0.020 REA C5 C6 coval 1.390 0.020 REA C18 C5 coval 1.500 0.020 REA H183 C18 coval 1.090 0.020 REA H182 C18 coval 1.090 0.020 REA H181 C18 coval 1.090 0.020 REA C4 C5 coval 1.510 0.020 REA H41 C4 coval 1.090 0.020 REA H42 C4 coval 1.090 0.020 REA C3 C4 coval 1.524 0.020 REA H31 C3 coval 1.090 0.020 REA H32 C3 coval 1.090 0.020 REA C2 C3 coval 1.524 0.020 REA H21 C2 coval 1.090 0.020 REA H22 C2 coval 1.090 0.020 REA C1 C2 coval 1.524 0.020 REA C1 C6 coval 1.520 0.020 REA C17 C1 coval 1.524 0.020 REA H173 C17 coval 1.090 0.020 REA H172 C17 coval 1.090 0.020 REA H171 C17 coval 1.090 0.020 REA C16 C1 coval 1.524 0.020 REA H163 C16 coval 1.090 0.020 REA H162 C16 coval 1.090 0.020 REA 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 REA O1 C15 O2 119.000 3.000 REA O1 C15 C14 120.500 3.000 REA O2 C15 C14 120.500 3.000 REA C15 O2 HO2 109.470 3.000 REA C15 C14 H14 120.000 3.000 REA C15 C14 C13 120.000 3.000 REA H14 C14 C13 120.000 3.000 REA C14 C13 C20 120.000 3.000 REA C14 C13 C12 120.000 3.000 REA C20 C13 C12 120.000 3.000 REA C13 C20 H203 109.470 3.000 REA C13 C20 H202 109.470 3.000 REA C13 C20 H201 109.470 3.000 REA H203 C20 H202 109.470 3.000 REA H203 C20 H201 109.470 3.000 REA H202 C20 H201 109.470 3.000 REA C13 C12 H12 120.000 3.000 REA C13 C12 C11 120.000 3.000 REA H12 C12 C11 120.000 3.000 REA C12 C11 H11 120.000 3.000 REA C12 C11 C10 120.000 3.000 REA H11 C11 C10 120.000 3.000 REA C11 C10 H10 120.000 3.000 REA C11 C10 C9 120.000 3.000 REA H10 C10 C9 120.000 3.000 REA C10 C9 C19 120.000 3.000 REA C10 C9 C8 120.000 3.000 REA C19 C9 C8 120.000 3.000 REA C9 C19 H193 109.470 3.000 REA C9 C19 H192 109.470 3.000 REA C9 C19 H191 109.470 3.000 REA H193 C19 H192 109.470 3.000 REA H193 C19 H191 109.470 3.000 REA H192 C19 H191 109.470 3.000 REA C9 C8 H8 120.000 3.000 REA C9 C8 C7 120.000 3.000 REA H8 C8 C7 120.000 3.000 REA C8 C7 H7 120.000 3.000 REA C8 C7 C6 120.000 3.000 REA H7 C7 C6 120.000 3.000 REA C7 C6 C5 120.000 3.000 REA C7 C6 C1 120.000 3.000 REA C5 C6 C1 120.000 3.000 REA C6 C5 C18 120.000 3.000 REA C6 C5 C4 120.000 3.000 REA C18 C5 C4 120.000 3.000 REA C5 C18 H183 109.470 3.000 REA C5 C18 H182 109.470 3.000 REA C5 C18 H181 109.470 3.000 REA H183 C18 H182 109.470 3.000 REA H183 C18 H181 109.470 3.000 REA H182 C18 H181 109.470 3.000 REA C5 C4 H41 109.470 3.000 REA C5 C4 H42 109.470 3.000 REA C5 C4 C3 109.470 3.000 REA H41 C4 H42 107.900 3.000 REA H41 C4 C3 109.470 3.000 REA H42 C4 C3 109.470 3.000 REA C4 C3 H31 109.470 3.000 REA C4 C3 H32 109.470 3.000 REA C4 C3 C2 111.000 3.000 REA H31 C3 H32 107.900 3.000 REA H31 C3 C2 109.470 3.000 REA H32 C3 C2 109.470 3.000 REA C3 C2 H21 109.470 3.000 REA C3 C2 H22 109.470 3.000 REA C3 C2 C1 111.000 3.000 REA H21 C2 H22 107.900 3.000 REA H21 C2 C1 109.470 3.000 REA H22 C2 C1 109.470 3.000 REA C2 C1 C17 111.000 3.000 REA C2 C1 C16 111.000 3.000 REA C2 C1 C6 109.470 3.000 REA C17 C1 C16 111.000 3.000 REA C17 C1 C6 109.470 3.000 REA C16 C1 C6 109.470 3.000 REA C1 C17 H173 109.470 3.000 REA C1 C17 H172 109.470 3.000 REA C1 C17 H171 109.470 3.000 REA H173 C17 H172 109.470 3.000 REA H173 C17 H171 109.470 3.000 REA H172 C17 H171 109.470 3.000 REA C1 C16 H163 109.470 3.000 REA C1 C16 H162 109.470 3.000 REA C1 C16 H161 109.470 3.000 REA H163 C16 H162 109.470 3.000 REA H163 C16 H161 109.470 3.000 REA 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 REA var_1 O1 C15 O2 HO2 0.000 20.000 1 REA var_2 O1 C15 C14 C13 -175.181 20.000 1 REA var_3 C15 C14 C13 C12 177.844 20.000 1 REA var_4 C14 C13 C20 H201 60.000 20.000 1 REA var_5 C14 C13 C12 C11 -176.790 20.000 1 REA var_6 C13 C12 C11 C10 -179.104 20.000 1 REA var_7 C12 C11 C10 C9 -174.915 20.000 1 REA var_8 C11 C10 C9 C8 -178.841 20.000 1 REA var_9 C10 C9 C19 H191 60.000 20.000 1 REA var_10 C10 C9 C8 C7 -179.838 20.000 1 REA var_11 C9 C8 C7 C6 -177.028 20.000 1 REA var_12 C8 C7 C6 C5 45.111 20.000 1 REA var_13 C8 C7 C6 C1 -135.360 20.000 1 REA var_14 C7 C6 C5 C4 177.377 20.000 1 REA var_15 C6 C5 C18 H181 60.000 20.000 1 REA var_16 C6 C5 C4 C3 5.030 20.000 3 REA var_17 C5 C4 C3 C2 -31.352 20.000 3 REA var_18 C4 C3 C2 C1 56.943 20.000 3 REA var_19 C3 C2 C1 C16 -169.816 20.000 1 REA var_20 C3 C2 C1 C6 -50.490 20.000 1 REA var_21 C2 C1 C17 H171 60.000 20.000 1 REA var_22 C2 C1 C16 H161 60.000 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 REA plan-1 C5 0.020 REA plan-1 C4 0.020 REA plan-1 C6 0.020 REA plan-1 C18 0.020 REA plan-2 C6 0.020 REA plan-2 C1 0.020 REA plan-2 C5 0.020 REA plan-2 C7 0.020 REA plan-3 C9 0.020 REA plan-3 C8 0.020 REA plan-3 C10 0.020 REA plan-3 C19 0.020 REA plan-4 C13 0.020 REA plan-4 C12 0.020 REA plan-4 C14 0.020 REA plan-4 C20 0.020 REA plan-5 C15 0.020 REA plan-5 C14 0.020 REA plan-5 O1 0.020 REA plan-5 O2 0.020 # data_comp_FES # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FES FE1 FE FE 0.000 FES S1 S S 0.000 FES FE2 FE FE 0.000 FES S2 S S 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 FES FE1 n/a S1 START FES S1 FE1 FE2 . FES FE2 S1 S2 . FES S2 FE2 . END FES FE1 S2 . 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 FES FE1 S1 coval 2.20 0.020 FES S1 FE2 coval 2.20 0.020 FES FE2 S2 coval 2.20 0.020 FES FE1 S2 coval 2.20 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 FES S1 FE1 S2 104.000 3.000 FES S1 FE2 S2 104.000 3.000 FES FE1 S1 FE2 75.000 3.000 FES FE1 S2 FE2 75.000 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 FES var_1 FE1 S1 FE2 S2 6.0 20.000 1 FES var_2 S1 FE2 S2 FE1 -6.0 20.000 1 FES var_3 FE2 S2 FE1 S1 6.0 20.000 1 FES var_4 S2 FE1 S1 FE2 -6.0 20.000 1 # data_comp_FS3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FS3 S2 S S 0.000 FS3 FE1 FE FE 0.000 FS3 S1 S S 0.000 FS3 FE2 FE FE 0.000 FS3 S4 S S 0.000 FS3 FE3 FE FE 0.000 FS3 S3 S S 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 FS3 S2 n/a FE1 START FS3 FE1 S2 S1 . FS3 S1 FE1 FE2 . FS3 FE2 S1 S4 . FS3 S4 FE2 FE3 . FS3 FE3 S4 S3 . FS3 S3 FE3 . END FS3 S2 FE2 . ADD FS3 S2 FE3 . ADD FS3 S3 FE1 . 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 FS3 S2 FE1 coval 2.20 0.020 FS3 FE1 S1 coval 2.20 0.020 FS3 S1 FE2 coval 2.20 0.020 FS3 FE2 S4 coval 2.20 0.020 FS3 S4 FE3 coval 2.20 0.020 FS3 FE3 S3 coval 2.20 0.020 FS3 S2 FE2 coval 2.20 0.020 FS3 S2 FE3 coval 2.20 0.020 FS3 S3 FE1 coval 2.20 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 FS3 S2 FE1 S1 104.000 3.000 FS3 S2 FE1 S3 104.000 3.000 FS3 FE1 S1 FE2 75.000 3.000 FS3 S1 FE2 S2 104.000 3.000 FS3 S4 FE2 S2 104.000 3.000 FS3 FE2 S4 FE3 75.000 3.000 FS3 S4 FE3 S2 104.000 3.000 FS3 S3 FE3 S2 104.000 3.000 FS3 FE3 S3 FE1 75.000 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 FS3 var_1 S2 FE1 S1 FE2 -18.0 20.000 1 FS3 var_2 FE1 S1 FE2 S4 -88.0 20.000 1 FS3 CONST_1 FE1 S1 FE2 S2 18.0 20.000 0 FS3 var_3 S1 FE2 S4 FE3 92.0 20.000 1 FS3 var_4 FE2 S4 FE3 S3 -92.0 20.000 1 FS3 var_5 S4 FE3 S3 FE1 90.0 20.000 1 # data_comp_FS4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FS4 FE1 FE FE 0.000 FS4 S1 S S 0.000 FS4 FE2 FE FE 0.000 FS4 S2 S S 0.000 FS4 FE3 FE FE 0.000 FS4 S3 S S 0.000 FS4 FE4 FE FE 0.000 FS4 S4 S S 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 FS4 FE1 n/a S1 START FS4 S1 FE1 FE2 . FS4 FE2 S1 S2 . FS4 S2 FE2 FE3 . FS4 FE3 S2 S3 . FS4 S3 FE3 FE4 . FS4 FE4 S3 S4 . FS4 S4 FE4 . END FS4 FE1 S2 . ADD FS4 FE1 S3 . ADD FS4 S1 FE4 . ADD FS4 FE2 S4 . ADD FS4 FE3 S4 . 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 FS4 FE1 S1 coval 2.30 0.020 FS4 FE1 S2 coval 2.30 0.020 FS4 FE1 S3 coval 2.30 0.020 FS4 FE2 S1 coval 2.30 0.020 FS4 FE2 S2 coval 2.30 0.020 FS4 FE2 S4 coval 2.30 0.020 FS4 FE3 S2 coval 2.30 0.020 FS4 FE3 S3 coval 2.30 0.020 FS4 FE3 S4 coval 2.30 0.020 FS4 FE4 S1 coval 2.30 0.020 FS4 FE4 S3 coval 2.30 0.020 FS4 FE4 S4 coval 2.30 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 FS4 S1 FE1 S2 105.000 3.000 FS4 S1 FE1 S3 105.000 3.000 FS4 S2 FE1 S3 105.000 3.000 FS4 S1 FE2 S2 105.000 3.000 FS4 S1 FE2 S4 105.000 3.000 FS4 S2 FE2 S4 105.000 3.000 FS4 S3 FE3 S2 105.000 3.000 FS4 S3 FE3 S4 105.000 3.000 FS4 S2 FE3 S4 105.000 3.000 FS4 S1 FE4 S3 105.000 3.000 FS4 S1 FE4 S4 105.000 3.000 FS4 S3 FE4 S4 105.000 3.000 FS4 FE1 S1 FE2 72.000 3.000 FS4 FE4 S1 FE1 72.000 3.000 FS4 FE4 S1 FE2 72.000 3.000 FS4 FE3 S2 FE1 72.000 3.000 FS4 FE3 S2 FE2 72.000 3.000 FS4 FE1 S2 FE2 72.000 3.000 FS4 FE4 S3 FE3 72.000 3.000 FS4 FE4 S3 FE1 72.000 3.000 FS4 FE3 S3 FE1 72.000 3.000 FS4 FE2 S4 FE3 72.000 3.000 FS4 FE2 S4 FE4 72.000 3.000 FS4 FE3 S4 FE4 72.000 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 FS4 var_1 FE1 S1 FE2 S2 -12.0 20.000 1 FS4 CONST_1 FE1 S1 FE2 S4 96.0 20.000 0 FS4 var_2 S1 FE2 S2 FE3 96.0 20.000 1 FS4 CONST_2 S1 FE2 S2 FE1 12.0 20.000 0 FS4 var_3 FE2 S2 FE3 S3 -96.0 20.000 1 FS4 CONST_3 FE2 S2 FE3 S4 12.0 20.000 0 FS4 var_4 S2 FE3 S3 FE4 96.0 20.000 1 FS4 CONST_4 S2 FE3 S3 FE1 12.0 20.000 0 FS4 var_5 FE3 S3 FE4 S4 12.0 20.000 1 FS4 CONST_5 FE3 S3 FE4 S1 -96.0 20.000 0 # data_comp_F3S # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge F3S FE1 FE FE 0.000 F3S FE3 FE FE 0.000 F3S FE4 FE FE 0.000 F3S S1 S S 0.000 F3S S2 S S 0.000 F3S S3 S S 0.000 F3S S4 S S 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 F3S S3 n/a FE1 START F3S FE1 S3 S1 . F3S S1 FE1 FE3 . F3S FE3 S1 S4 . F3S S4 FE3 FE4 . F3S FE4 S4 S2 . F3S S2 FE4 . END F3S S3 FE3 . ADD F3S S3 FE4 . ADD F3S S2 FE1 . 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 F3S S3 FE1 coval 2.20 0.020 F3S FE1 S1 coval 2.20 0.020 F3S S1 FE3 coval 2.20 0.020 F3S FE3 S4 coval 2.20 0.020 F3S S4 FE4 coval 2.20 0.020 F3S FE4 S2 coval 2.20 0.020 F3S S3 FE3 coval 2.20 0.020 F3S S3 FE4 coval 2.20 0.020 F3S S2 FE1 coval 2.20 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 F3S S3 FE1 S1 104.000 3.000 F3S S3 FE1 S2 104.000 3.000 F3S FE1 S1 FE3 75.000 3.000 F3S S1 FE3 S3 104.000 3.000 F3S S4 FE3 S3 104.000 3.000 F3S FE3 S4 FE4 75.000 3.000 F3S S4 FE4 S3 104.000 3.000 F3S S2 FE4 S3 104.000 3.000 F3S FE4 S2 FE1 75.000 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 F3S var_1 S3 FE1 S1 FE3 -18.0 20.000 1 F3S var_2 FE1 S1 FE3 S4 -88.0 20.000 1 F3S CONST_1 FE1 S1 FE3 S3 18.0 20.000 0 F3S var_3 S1 FE3 S4 FE4 92.0 20.000 1 F3S var_4 FE3 S4 FE4 S2 -92.0 20.000 1 F3S var_5 S4 FE4 S2 FE1 90.0 20.000 1 # data_comp_CLF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CLF S1A S S 0.000 CLF S4B S S 0.000 CLF FE7 FE FE 0.000 CLF S2B S S 0.000 CLF FE8 FE FE 0.000 CLF FE6 FE FE 0.000 CLF FE4 FE FE 0.000 CLF FE2 FE FE 0.000 CLF S3A S S 0.000 CLF FE3 FE FE 0.000 CLF S2A S S 0.000 CLF FE1 FE FE 0.000 CLF S4A S S 0.000 CLF FE5 FE FE 0.000 CLF S3B S S 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 CLF FE3 n/a S3A START CLF S3A FE3 FE4 . CLF FE4 S3A S4A . CLF S4A FE4 FE2 . CLF FE2 S4A S2A . CLF S2A FE2 FE1 . CLF FE1 S2A S1A . CLF S1A FE1 FE5 . CLF FE5 S1A S4B . CLF S4B FE5 FE7 . CLF FE7 S4B S2B . CLF S2B FE7 FE6 . CLF FE6 S2B S3B . CLF S3B FE6 FE8 . CLF FE8 S3B . END CLF FE1 S1A . ADD CLF FE2 S1A . ADD CLF FE3 S4A . ADD CLF FE3 S2A . ADD CLF FE4 S1A . ADD CLF FE5 S2B . ADD CLF FE7 S3B . 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 CLF FE7 S4B coval 2.200 0.020 CLF FE7 S3B coval 2.200 0.020 CLF S2B FE7 coval 2.200 0.020 CLF FE8 S4B coval 2.200 0.020 CLF FE8 S3B coval 2.200 0.020 CLF FE6 S2B coval 2.200 0.020 CLF FE6 S3B coval 2.200 0.020 CLF FE4 S1A coval 2.200 0.020 CLF FE4 S4A coval 2.200 0.020 CLF FE2 S1A coval 2.200 0.020 CLF FE2 S2A coval 2.200 0.020 CLF FE2 S4A coval 2.200 0.020 CLF S3A FE4 coval 2.200 0.020 CLF FE3 S3A coval 2.200 0.020 CLF FE3 S4A coval 2.200 0.020 CLF S2A FE3 coval 2.200 0.020 CLF FE1 S1A coval 2.200 0.020 CLF FE1 S2A coval 2.200 0.020 CLF FE1 S3A coval 2.200 0.020 CLF FE5 S2B coval 2.200 0.020 CLF FE5 S4B coval 2.200 0.020 # data_comp_MO4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MO4 O4 O OH2 0.000 MO4 HO41 H HOH2 0.000 MO4 HO42 H HOH2 0.000 MO4 MG MG MG 0.000 MO4 O3 O OH2 0.000 MO4 HO32 H HOH2 0.000 MO4 HO31 H HOH2 0.000 MO4 O2 O OH2 0.000 MO4 HO22 H HOH2 0.000 MO4 HO21 H HOH2 0.000 MO4 O1 O OH2 0.000 MO4 HO12 H HOH2 0.000 MO4 HO11 H HOH2 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 MO4 O4 n/a MG START MO4 HO41 O4 . . MO4 HO42 O4 . . MO4 MG O4 O1 . MO4 O3 MG HO31 . MO4 HO32 O3 . . MO4 HO31 O3 . . MO4 O2 MG HO21 . MO4 HO22 O2 . . MO4 HO21 O2 . . MO4 O1 MG HO11 . MO4 HO12 O1 . . MO4 HO11 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 MO4 HO41 O4 coval 0.960 0.020 MO4 HO42 O4 coval 0.960 0.020 MO4 MG O4 coval 2.000 0.020 MO4 O3 MG coval 2.000 0.020 MO4 HO32 O3 coval 0.960 0.020 MO4 HO31 O3 coval 0.960 0.020 MO4 O2 MG coval 2.000 0.020 MO4 HO22 O2 coval 0.960 0.020 MO4 HO21 O2 coval 0.960 0.020 MO4 O1 MG coval 2.000 0.020 MO4 HO12 O1 coval 0.960 0.020 MO4 HO11 O1 coval 0.960 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 MO4 HO41 O4 HO42 104.500 3.000 MO4 HO41 O4 MG 120.000 3.000 MO4 HO42 O4 MG 120.000 3.000 MO4 O4 MG O3 90.000 3.000 MO4 O4 MG O2 90.000 3.000 MO4 O4 MG O1 90.000 3.000 MO4 O3 MG O2 180.000 3.000 MO4 O3 MG O1 90.000 3.000 MO4 O2 MG O1 90.000 3.000 MO4 MG O3 HO32 120.000 3.000 MO4 MG O3 HO31 120.000 3.000 MO4 HO32 O3 HO31 104.500 3.000 MO4 MG O2 HO22 120.000 3.000 MO4 MG O2 HO21 120.000 3.000 MO4 HO22 O2 HO21 104.500 3.000 MO4 MG O1 HO12 120.000 3.000 MO4 MG O1 HO11 120.000 3.000 MO4 HO12 O1 HO11 104.500 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 MO4 var_1 O4 MG O3 HO31 0.000 20.000 1 MO4 var_2 O4 MG O2 HO21 0.000 20.000 1 MO4 var_3 O4 MG O1 HO11 0.000 20.000 1 # data_comp_MO5 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MO5 O5 O OH2 0.000 MO5 HO51 H HOH2 0.000 MO5 HO52 H HOH2 0.000 MO5 MG MG MG 0.000 MO5 O4 O OH2 0.000 MO5 HO42 H HOH2 0.000 MO5 HO41 H HOH2 0.000 MO5 O2 O OH2 0.000 MO5 HO22 H HOH2 0.000 MO5 HO21 H HOH2 0.000 MO5 O3 O OH2 0.000 MO5 HO32 H HOH2 0.000 MO5 HO31 H HOH2 0.000 MO5 O1 O OH2 0.000 MO5 HO12 H HOH2 0.000 MO5 HO11 H HOH2 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 MO5 O5 n/a MG START MO5 HO51 O5 . . MO5 HO52 O5 . . MO5 MG O5 O1 . MO5 O4 MG HO41 . MO5 HO42 O4 . . MO5 HO41 O4 . . MO5 O2 MG HO21 . MO5 HO22 O2 . . MO5 HO21 O2 . . MO5 O3 MG HO31 . MO5 HO32 O3 . . MO5 HO31 O3 . . MO5 O1 MG HO11 . MO5 HO12 O1 . . MO5 HO11 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 MO5 HO51 O5 coval 0.960 0.020 MO5 HO52 O5 coval 0.960 0.020 MO5 MG O5 coval 2.000 0.020 MO5 O4 MG coval 2.000 0.020 MO5 HO42 O4 coval 0.960 0.020 MO5 HO41 O4 coval 0.960 0.020 MO5 O2 MG coval 2.000 0.020 MO5 HO22 O2 coval 0.960 0.020 MO5 HO21 O2 coval 0.960 0.020 MO5 O3 MG coval 2.000 0.020 MO5 HO32 O3 coval 0.960 0.020 MO5 HO31 O3 coval 0.960 0.020 MO5 O1 MG coval 2.000 0.020 MO5 HO12 O1 coval 0.960 0.020 MO5 HO11 O1 coval 0.960 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 MO5 HO51 O5 HO52 104.500 3.000 MO5 HO51 O5 MG 120.000 3.000 MO5 HO52 O5 MG 120.000 3.000 MO5 O5 MG O4 90.000 3.000 MO5 O5 MG O2 90.000 3.000 MO5 O5 MG O3 90.000 3.000 MO5 O5 MG O1 90.000 3.000 MO5 O4 MG O2 90.000 3.000 MO5 O4 MG O3 180.000 3.000 MO5 O2 MG O3 90.000 3.000 MO5 O4 MG O1 90.000 3.000 MO5 O2 MG O1 180.000 3.000 MO5 O3 MG O1 90.000 3.000 MO5 MG O4 HO42 120.000 3.000 MO5 MG O4 HO41 120.000 3.000 MO5 HO42 O4 HO41 104.500 3.000 MO5 MG O2 HO22 120.000 3.000 MO5 MG O2 HO21 120.000 3.000 MO5 HO22 O2 HO21 104.500 3.000 MO5 MG O3 HO32 120.000 3.000 MO5 MG O3 HO31 120.000 3.000 MO5 HO32 O3 HO31 104.500 3.000 MO5 MG O1 HO12 120.000 3.000 MO5 MG O1 HO11 120.000 3.000 MO5 HO12 O1 HO11 104.500 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 MO5 var_1 O5 MG O4 HO41 0.000 20.000 1 MO5 var_2 O5 MG O2 HO21 0.000 20.000 1 MO5 var_3 O5 MG O3 HO31 0.000 20.000 1 MO5 var_4 O5 MG O1 HO11 0.000 20.000 1 # data_comp_MO6 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MO6 O6 O OH2 0.000 MO6 HO61 H HOH2 0.000 MO6 HO62 H HOH2 0.000 MO6 MG MG MG 0.000 MO6 O5 O OH2 0.000 MO6 HO52 H HOH2 0.000 MO6 HO51 H HOH2 0.000 MO6 O2 O OH2 0.000 MO6 HO22 H HOH2 0.000 MO6 HO21 H HOH2 0.000 MO6 O3 O OH2 0.000 MO6 HO32 H HOH2 0.000 MO6 HO31 H HOH2 0.000 MO6 O4 O OH2 0.000 MO6 HO42 H HOH2 0.000 MO6 HO41 H HOH2 0.000 MO6 O1 O OH2 0.000 MO6 HO12 H HOH2 0.000 MO6 HO11 H HOH2 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 MO6 O6 n/a MG START MO6 HO61 O6 . . MO6 HO62 O6 . . MO6 MG O6 O1 . MO6 O5 MG HO51 . MO6 HO52 O5 . . MO6 HO51 O5 . . MO6 O2 MG HO21 . MO6 HO22 O2 . . MO6 HO21 O2 . . MO6 O3 MG HO31 . MO6 HO32 O3 . . MO6 HO31 O3 . . MO6 O4 MG HO41 . MO6 HO42 O4 . . MO6 HO41 O4 . . MO6 O1 MG HO11 . MO6 HO12 O1 . . MO6 HO11 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 MO6 HO61 O6 coval 0.960 0.020 MO6 HO62 O6 coval 0.960 0.020 MO6 MG O6 coval 2.080 0.020 MO6 O5 MG coval 2.080 0.020 MO6 HO52 O5 coval 0.960 0.020 MO6 HO51 O5 coval 0.960 0.020 MO6 O2 MG coval 2.080 0.020 MO6 HO22 O2 coval 0.960 0.020 MO6 HO21 O2 coval 0.960 0.020 MO6 O3 MG coval 2.080 0.020 MO6 HO32 O3 coval 0.960 0.020 MO6 HO31 O3 coval 0.960 0.020 MO6 O4 MG coval 2.080 0.020 MO6 HO42 O4 coval 0.960 0.020 MO6 HO41 O4 coval 0.960 0.020 MO6 O1 MG coval 2.080 0.020 MO6 HO12 O1 coval 0.960 0.020 MO6 HO11 O1 coval 0.960 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 MO6 HO61 O6 HO62 104.500 3.000 MO6 HO61 O6 MG 120.000 3.000 MO6 HO62 O6 MG 120.000 3.000 MO6 O6 MG O5 180.000 3.000 MO6 O6 MG O2 90.000 3.000 MO6 O6 MG O3 90.000 3.000 MO6 O6 MG O4 90.000 3.000 MO6 O6 MG O1 90.000 3.000 MO6 O5 MG O2 90.000 3.000 MO6 O5 MG O3 90.000 3.000 MO6 O2 MG O3 90.000 3.000 MO6 O5 MG O4 90.000 3.000 MO6 O2 MG O4 90.000 3.000 MO6 O3 MG O4 180.000 3.000 MO6 O5 MG O1 90.000 3.000 MO6 O2 MG O1 180.000 3.000 MO6 O3 MG O1 90.000 3.000 MO6 O4 MG O1 90.000 3.000 MO6 MG O5 HO52 120.000 3.000 MO6 MG O5 HO51 120.000 3.000 MO6 HO52 O5 HO51 104.500 3.000 MO6 MG O2 HO22 120.000 3.000 MO6 MG O2 HO21 120.000 3.000 MO6 HO22 O2 HO21 104.500 3.000 MO6 MG O3 HO32 120.000 3.000 MO6 MG O3 HO31 120.000 3.000 MO6 HO32 O3 HO31 104.500 3.000 MO6 MG O4 HO42 120.000 3.000 MO6 MG O4 HO41 120.000 3.000 MO6 HO42 O4 HO41 104.500 3.000 MO6 MG O1 HO12 120.000 3.000 MO6 MG O1 HO11 120.000 3.000 MO6 HO12 O1 HO11 104.500 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 MO6 var_1 O6 MG O5 HO51 0.000 20.000 1 MO6 var_2 O6 MG O2 HO21 0.000 20.000 1 MO6 var_3 O6 MG O3 HO31 0.000 20.000 1 MO6 var_4 O6 MG O4 HO41 0.000 20.000 1 MO6 var_5 O6 MG O1 HO11 0.000 20.000 1 # data_comp_TML # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TML HM33 H HC 0.000 TML CM1 C CH3 0.000 TML HM13 H HC 0.000 TML HM12 H HC 0.000 TML HM11 H HC 0.000 TML CM2 C CH3 0.000 TML HM23 H HC 0.000 TML HM22 H HC 0.000 TML HM21 H HC 0.000 TML CM3 C CH3 0.000 TML HM32 H HC 0.000 TML HM31 H HC 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 TML HM33 n/a CM3 START TML CM1 HM33 HM11 . TML HM13 CM1 . . TML HM12 CM1 . . TML HM11 CM1 . . TML CM2 HM33 HM21 . TML HM23 CM2 . . TML HM22 CM2 . . TML HM21 CM2 . . TML CM3 HM33 HM31 . TML HM32 CM3 . . TML HM31 CM3 . 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 TML HM13 CM1 coval 0.960 0.020 TML HM12 CM1 coval 0.960 0.020 TML HM11 CM1 coval 0.960 0.020 TML HM23 CM2 coval 0.960 0.020 TML HM22 CM2 coval 0.960 0.020 TML HM21 CM2 coval 0.960 0.020 TML HM33 CM3 coval 0.960 0.020 TML HM32 CM3 coval 0.960 0.020 TML HM31 CM3 coval 0.960 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 TML HM13 CM1 HM12 109.470 3.000 TML HM13 CM1 HM11 109.470 3.000 TML HM12 CM1 HM11 109.470 3.000 TML HM23 CM2 HM22 109.470 3.000 TML HM23 CM2 HM21 109.470 3.000 TML HM22 CM2 HM21 109.470 3.000 TML HM33 CM3 HM32 109.470 3.000 TML HM33 CM3 HM31 109.470 3.000 TML HM32 CM3 HM31 109.470 3.000 # data_comp_CFM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CFM S3A S S 0.000 CFM FE4 FE FE 0.000 CFM S1A S S 0.000 CFM S4A S S 0.000 CFM FE3 FE FE 0.000 CFM S2A S S 0.000 CFM FE7 FE FE 0.000 CFM S4B S S 0.000 CFM MO1 MO MO 0.000 CFM S1B S S 0.000 CFM FE6 FE FE 0.000 CFM FE2 FE FE 0.000 CFM FE1 FE FE 0.000 CFM FE5 FE FE 0.000 CFM S2B S S 0.000 CFM S3B S S 0.000 CFM S5 S S 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 CFM S3A n/a FE4 START CFM FE4 S3A S1A . CFM S1A FE4 FE2 . CFM FE2 S1A S2A . CFM S2A FE2 . . CFM S2A FE2 FE1 . CFM FE1 S2A S4A . CFM S4A FE1 FE3 . CFM FE3 S4A S5 . CFM S5 FE3 FE7 . CFM FE7 S5 S4B . CFM S4B FE7 FE5 . CFM FE5 S4B S1B . CFM S1B FE5 FE6 . CFM FE6 S1B S3B . CFM S2B FE6 . . CFM S3B FE6 MO1 . CFM MO1 S3B . END CFM S3A FE5 . ADD CFM S1A FE1 . ADD CFM S2A FE3 . ADD CFM S4A FE4 . ADD CFM S4B FE4 . ADD CFM S3B FE7 . ADD CFM S4B MO1 . ADD CFM S1B MO1 . 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 CFM FE4 S3A coval 2.200 0.020 CFM FE4 S1A coval 2.200 0.020 CFM FE4 S4A coval 2.200 0.020 CFM FE3 S4A coval 2.200 0.020 CFM FE3 S5 coval 2.200 0.020 CFM FE3 S2A coval 2.200 0.020 CFM FE7 S3B coval 2.200 0.020 CFM FE7 S5 coval 2.200 0.020 CFM FE7 S4B coval 2.200 0.020 CFM MO1 S4B coval 2.000 0.020 CFM MO1 S3B coval 2.000 0.020 CFM MO1 S1B coval 2.000 0.020 CFM FE6 S1B coval 2.200 0.020 CFM FE6 S2B coval 2.200 0.020 CFM FE6 S3B coval 2.200 0.020 CFM FE2 S1A coval 2.200 0.020 CFM FE2 S2A coval 2.200 0.020 CFM FE2 S2B coval 2.200 0.020 CFM FE1 S1A coval 2.200 0.020 CFM FE1 S4A coval 2.200 0.020 CFM FE1 S2A coval 2.200 0.020 CFM FE5 S3A coval 2.200 0.020 CFM FE5 S1B coval 2.200 0.020 CFM FE5 S4B coval 2.200 0.020 # data_comp_NCO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NCO N6 N NT3 0.000 NCO HN61 H HNT3 0.000 NCO HN62 H HNT3 0.000 NCO HN63 H HNT3 0.000 NCO CO CO CO 0.000 NCO N5 N NT3 0.000 NCO HN53 H HNT3 0.000 NCO HN52 H HNT3 0.000 NCO HN51 H HNT3 0.000 NCO N2 N NT3 0.000 NCO HN23 H HNT3 0.000 NCO HN22 H HNT3 0.000 NCO HN21 H HNT3 0.000 NCO N3 N NT3 0.000 NCO HN33 H HNT3 0.000 NCO HN32 H HNT3 0.000 NCO HN31 H HNT3 0.000 NCO N4 N NT3 0.000 NCO HN43 H HNT3 0.000 NCO HN42 H HNT3 0.000 NCO HN41 H HNT3 0.000 NCO N1 N NT3 0.000 NCO HN13 H HNT3 0.000 NCO HN12 H HNT3 0.000 NCO HN11 H HNT3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NCO N6 . . CO START NCO HN61 N6 . . . NCO HN62 N6 . . . NCO HN63 N6 . . . NCO CO N6 . N1 . NCO N5 CO . HN51 . NCO HN53 N5 . . . NCO HN52 N5 . . . NCO HN51 N5 . . . NCO N2 CO . HN21 . NCO HN23 N2 . . . NCO HN22 N2 . . . NCO HN21 N2 . . . NCO N3 CO . HN31 . NCO HN33 N3 . . . NCO HN32 N3 . . . NCO HN31 N3 . . . NCO N4 CO . HN41 . NCO HN43 N4 . . . NCO HN42 N4 . . . NCO HN41 N4 . . . NCO N1 CO . HN11 . NCO HN13 N1 . . . NCO HN12 N1 . . . NCO 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 NCO HN61 N6 coval 1.040 0.020 NCO HN62 N6 coval 1.040 0.020 NCO HN63 N6 coval 1.040 0.020 NCO CO N6 coval 1.980 0.020 NCO N5 CO coval 1.980 0.020 NCO HN53 N5 coval 1.040 0.020 NCO HN52 N5 coval 1.040 0.020 NCO HN51 N5 coval 1.040 0.020 NCO N2 CO coval 1.980 0.020 NCO HN23 N2 coval 1.040 0.020 NCO HN22 N2 coval 1.040 0.020 NCO HN21 N2 coval 1.040 0.020 NCO N3 CO coval 1.980 0.020 NCO HN33 N3 coval 1.040 0.020 NCO HN32 N3 coval 1.040 0.020 NCO HN31 N3 coval 1.040 0.020 NCO N4 CO coval 1.980 0.020 NCO HN43 N4 coval 1.040 0.020 NCO HN42 N4 coval 1.040 0.020 NCO HN41 N4 coval 1.040 0.020 NCO N1 CO coval 1.980 0.020 NCO HN13 N1 coval 1.040 0.020 NCO HN12 N1 coval 1.040 0.020 NCO HN11 N1 coval 1.040 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 NCO HN61 N6 HN62 109.470 3.000 NCO HN61 N6 HN63 109.470 3.000 NCO HN62 N6 HN63 109.470 3.000 NCO HN61 N6 CO 109.500 3.000 NCO HN62 N6 CO 109.500 3.000 NCO HN63 N6 CO 109.500 3.000 NCO N6 CO N5 180.000 3.000 NCO N6 CO N2 90.000 3.000 NCO N6 CO N3 90.000 3.000 NCO N6 CO N4 90.000 3.000 NCO N6 CO N1 90.000 3.000 NCO N5 CO N2 90.000 3.000 NCO N5 CO N3 90.000 3.000 NCO N2 CO N3 90.000 3.000 NCO N5 CO N4 90.000 3.000 NCO N2 CO N4 180.000 3.000 NCO N3 CO N4 90.000 3.000 NCO N5 CO N1 90.000 3.000 NCO N2 CO N1 90.000 3.000 NCO N3 CO N1 180.000 3.000 NCO N4 CO N1 90.000 3.000 NCO CO N5 HN53 109.500 3.000 NCO CO N5 HN52 109.500 3.000 NCO CO N5 HN51 109.500 3.000 NCO HN53 N5 HN52 109.470 3.000 NCO HN53 N5 HN51 109.470 3.000 NCO HN52 N5 HN51 109.470 3.000 NCO CO N2 HN23 109.500 3.000 NCO CO N2 HN22 109.500 3.000 NCO CO N2 HN21 109.500 3.000 NCO HN23 N2 HN22 109.470 3.000 NCO HN23 N2 HN21 109.470 3.000 NCO HN22 N2 HN21 109.470 3.000 NCO CO N3 HN33 109.500 3.000 NCO CO N3 HN32 109.500 3.000 NCO CO N3 HN31 109.500 3.000 NCO HN33 N3 HN32 109.470 3.000 NCO HN33 N3 HN31 109.470 3.000 NCO HN32 N3 HN31 109.470 3.000 NCO CO N4 HN43 109.500 3.000 NCO CO N4 HN42 109.500 3.000 NCO CO N4 HN41 109.500 3.000 NCO HN43 N4 HN42 109.470 3.000 NCO HN43 N4 HN41 109.470 3.000 NCO HN42 N4 HN41 109.470 3.000 NCO CO N1 HN13 109.500 3.000 NCO CO N1 HN12 109.500 3.000 NCO CO N1 HN11 109.500 3.000 NCO HN13 N1 HN12 109.470 3.000 NCO HN13 N1 HN11 109.470 3.000 NCO HN12 N1 HN11 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 NCO var_1 N6 CO N5 HN51 0.000 20.000 1 NCO var_2 N6 CO N2 HN21 0.000 20.000 1 NCO var_3 N6 CO N3 HN31 0.000 20.000 1 NCO var_4 N6 CO N4 HN41 0.000 20.000 1 NCO var_5 N6 CO N1 HN11 0.000 20.000 1 # data_comp_XUL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge XUL O2 O O 0.000 XUL C2 C C 0.000 XUL C1 C CH2 0.000 XUL H11 H HCH2 0.000 XUL H12 H HCH2 0.000 XUL O1 O OH1 0.000 XUL HO1 H HOH1 0.000 XUL C3 C CH1 0.000 XUL H3 H HCH1 0.000 XUL O3 O OH1 0.000 XUL HO3 H HOH1 0.000 XUL C4 C CH1 0.000 XUL H4 H HCH1 0.000 XUL O4 O OH1 0.000 XUL HO4 H HOH1 0.000 XUL C5 C CH2 0.000 XUL H51 H HCH2 0.000 XUL H52 H HCH2 0.000 XUL O5 O OH1 0.000 XUL HO5 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 XUL O2 n/a C2 START XUL C2 O2 C3 . XUL C1 C2 O1 . XUL H11 C1 . . XUL H12 C1 . . XUL O1 C1 HO1 . XUL HO1 O1 . . XUL C3 C2 C4 . XUL H3 C3 . . XUL O3 C3 HO3 . XUL HO3 O3 . . XUL C4 C3 C5 . XUL H4 C4 . . XUL O4 C4 HO4 . XUL HO4 O4 . . XUL C5 C4 O5 . XUL H51 C5 . . XUL H52 C5 . . XUL O5 C5 HO5 . XUL HO5 O5 . 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 XUL C2 O2 coval 1.410 0.020 XUL C1 C2 coval 1.510 0.020 XUL H11 C1 coval 1.090 0.020 XUL H12 C1 coval 1.090 0.020 XUL O1 C1 coval 1.410 0.020 XUL HO1 O1 coval 0.980 0.020 XUL C3 C2 coval 1.500 0.020 XUL H3 C3 coval 1.090 0.020 XUL O3 C3 coval 1.410 0.020 XUL HO3 O3 coval 0.980 0.020 XUL C4 C3 coval 1.524 0.020 XUL H4 C4 coval 1.090 0.020 XUL O4 C4 coval 1.410 0.020 XUL HO4 O4 coval 0.980 0.020 XUL C5 C4 coval 1.524 0.020 XUL H51 C5 coval 1.090 0.020 XUL H52 C5 coval 1.090 0.020 XUL O5 C5 coval 1.410 0.020 XUL HO5 O5 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 XUL O2 C2 C1 120.500 3.000 XUL O2 C2 C3 120.500 3.000 XUL C1 C2 C3 120.000 3.000 XUL C2 C1 H11 109.470 3.000 XUL C2 C1 H12 109.470 3.000 XUL C2 C1 O1 109.500 3.000 XUL H11 C1 H12 107.900 3.000 XUL H11 C1 O1 109.470 3.000 XUL H12 C1 O1 109.470 3.000 XUL C1 O1 HO1 109.470 3.000 XUL C2 C3 H3 108.810 3.000 XUL C2 C3 O3 109.470 3.000 XUL C2 C3 C4 109.470 3.000 XUL H3 C3 O3 109.470 3.000 XUL H3 C3 C4 108.340 3.000 XUL O3 C3 C4 109.470 3.000 XUL C3 O3 HO3 109.470 3.000 XUL C3 C4 H4 108.340 3.000 XUL C3 C4 O4 109.470 3.000 XUL C3 C4 C5 111.000 3.000 XUL H4 C4 O4 109.470 3.000 XUL H4 C4 C5 108.340 3.000 XUL O4 C4 C5 109.470 3.000 XUL C4 O4 HO4 109.470 3.000 XUL C4 C5 H51 109.470 3.000 XUL C4 C5 H52 109.470 3.000 XUL C4 C5 O5 109.470 3.000 XUL H51 C5 H52 107.900 3.000 XUL H51 C5 O5 109.470 3.000 XUL H52 C5 O5 109.470 3.000 XUL C5 O5 HO5 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 XUL var_1 O2 C2 C1 O1 3.895 20.000 3 XUL var_2 C2 C1 O1 HO1 0.000 20.000 1 XUL var_3 O2 C2 C3 C4 32.034 20.000 3 XUL var_4 C2 C3 O3 HO3 0.000 20.000 1 XUL var_5 C2 C3 C4 C5 170.086 20.000 3 XUL var_6 C3 C4 O4 HO4 0.000 20.000 1 XUL var_7 C3 C4 C5 O5 -58.651 20.000 3 XUL var_8 C4 C5 O5 HO5 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 XUL chir_01 C3 C2 C4 O3 positiv XUL chir_02 C4 C3 C5 O4 negativ # data_comp_PHB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHB O1, O O 0.000 PHB C1, C C 0.000 PHB O2, O OH1 0.000 PHB HO2, H HOH1 0.000 PHB C1 C CR6 0.000 PHB C2 C CR16 0.000 PHB H2 H HCR6 0.000 PHB C3 C CR16 0.000 PHB H3 H HCR6 0.000 PHB C4 C CR6 0.000 PHB O4 O OH1 0.000 PHB HO4 H HOH1 0.000 PHB C5 C CR16 0.000 PHB H5 H HCR6 0.000 PHB C6 C CR16 0.000 PHB 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 PHB O1, n/a C1, START PHB C1, O1, C1 . PHB O2, C1, HO2, . PHB HO2, O2, . . PHB C1 C1, C2 . PHB C2 C1 C3 . PHB H2 C2 . . PHB C3 C2 C4 . PHB H3 C3 . . PHB C4 C3 C5 . PHB O4 C4 HO4 . PHB HO4 O4 . . PHB C5 C4 C6 . PHB H5 C5 . . PHB C6 C5 H6 . PHB H6 C6 . END PHB 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 PHB C1, O1, coval 1.230 0.020 PHB O2, C1, coval 1.230 0.020 PHB HO2, O2, coval 0.980 0.020 PHB C1 C1, coval 1.500 0.020 PHB C1 C6 coval 1.390 0.020 PHB C2 C1 coval 1.390 0.020 PHB H2 C2 coval 1.090 0.020 PHB C3 C2 coval 1.390 0.020 PHB H3 C3 coval 1.090 0.020 PHB C4 C3 coval 1.390 0.020 PHB O4 C4 coval 1.370 0.020 PHB HO4 O4 coval 0.980 0.020 PHB C5 C4 coval 1.390 0.020 PHB H5 C5 coval 1.090 0.020 PHB C6 C5 coval 1.390 0.020 PHB 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 PHB O1, C1, O2, 120.000 3.000 PHB O1, C1, C1 120.000 3.000 PHB O2, C1, C1 120.000 3.000 PHB C1, O2, HO2, 109.470 3.000 PHB C1, C1 C2 120.000 3.000 PHB C1, C1 C6 120.000 3.000 PHB C2 C1 C6 120.000 3.000 PHB C1 C2 H2 120.000 3.000 PHB C1 C2 C3 120.000 3.000 PHB H2 C2 C3 120.000 3.000 PHB C2 C3 H3 120.000 3.000 PHB C2 C3 C4 120.000 3.000 PHB H3 C3 C4 120.000 3.000 PHB C3 C4 O4 120.000 3.000 PHB C3 C4 C5 120.000 3.000 PHB O4 C4 C5 120.000 3.000 PHB C4 O4 HO4 109.470 3.000 PHB C4 C5 H5 120.000 3.000 PHB C4 C5 C6 120.000 3.000 PHB H5 C5 C6 120.000 3.000 PHB C5 C6 H6 120.000 3.000 PHB C5 C6 C1 120.000 3.000 PHB H6 C6 C1 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 PHB var_1 O1, C1, O2, HO2, 0.000 20.000 1 PHB var_2 O1, C1, C1 C2 1.664 20.000 1 PHB var_3 O1, C1, C1 C6 -177.014 20.000 1 PHB CONST_1 C1, C1 C2 C3 180.000 0.000 0 PHB CONST_2 C1 C2 C3 C4 0.000 0.000 0 PHB CONST_3 C2 C3 C4 C5 0.000 0.000 0 PHB var_4 C3 C4 O4 HO4 0.000 20.000 1 PHB CONST_4 C3 C4 C5 C6 0.000 0.000 0 PHB CONST_5 C4 C5 C6 C1 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 PHB plan-1 C1, 0.020 PHB plan-1 O1, 0.020 PHB plan-1 O2, 0.020 PHB plan-1 C1 0.020 PHB plan-2 C1 0.020 PHB plan-2 C1, 0.020 PHB plan-2 C2 0.020 PHB plan-2 C6 0.020 PHB plan-2 C3 0.020 PHB plan-2 C4 0.020 PHB plan-2 C5 0.020 PHB plan-2 O4 0.020 PHB plan-2 H2 0.020 PHB plan-2 H3 0.020 PHB plan-2 H5 0.020 PHB plan-2 H6 0.020 # data_comp_UDP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge UDP O1B O OP 0.000 UDP PB P P 0.000 UDP O2B O OH1 0.000 UDP HOB2 H HOH1 0.000 UDP O3B O OH1 0.000 UDP HOB3 H HOH1 0.000 UDP O3A O O2 0.000 UDP PA P P 0.000 UDP O1A O OP 0.000 UDP O2A O OH1 0.000 UDP HOA2 H HOH1 0.000 UDP O5* O O2 0.000 UDP C5* C CH2 0.000 UDP H5*1 H HCH2 0.000 UDP H5*2 H HCH2 0.000 UDP C4* C CH1 0.000 UDP H4* H HCH1 0.000 UDP O4* O O2 0.000 UDP C3* C CH1 0.000 UDP H3* H HCH1 0.000 UDP O3* O OH1 0.000 UDP HO3* H HOH1 0.000 UDP C2* C CH1 0.000 UDP H2* H HCH1 0.000 UDP O2* O OH1 0.000 UDP HO2* H HOH1 0.000 UDP C1* C CH1 0.000 UDP H1* H HCH1 0.000 UDP N1 N NR6 0.000 UDP C2 C CR6 0.000 UDP O2 O O 0.000 UDP N3 N NR16 0.000 UDP HN3 H HNR6 0.000 UDP C4 C CR6 0.000 UDP O4 O O 0.000 UDP C5 C CR16 0.000 UDP H5 H HCR6 0.000 UDP C6 C CR16 0.000 UDP 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 UDP O1B n/a PB START UDP PB O1B O3A . UDP O2B PB HOB2 . UDP HOB2 O2B . . UDP O3B PB HOB3 . UDP HOB3 O3B . . UDP O3A PB PA . UDP PA O3A O5* . UDP O1A PA . . UDP O2A PA HOA2 . UDP HOA2 O2A . . UDP O5* PA C5* . UDP C5* O5* C4* . UDP H5*1 C5* . . UDP H5*2 C5* . . UDP C4* C5* C3* . UDP H4* C4* . . UDP O4* C4* . . UDP C3* C4* C2* . UDP H3* C3* . . UDP O3* C3* HO3* . UDP HO3* O3* . . UDP C2* C3* C1* . UDP H2* C2* . . UDP O2* C2* HO2* . UDP HO2* O2* . . UDP C1* C2* N1 . UDP H1* C1* . . UDP N1 C1* C2 . UDP C2 N1 N3 . UDP O2 C2 . . UDP N3 C2 C4 . UDP HN3 N3 . . UDP C4 N3 C5 . UDP O4 C4 . . UDP C5 C4 C6 . UDP H5 C5 . . UDP C6 C5 H6 . UDP H6 C6 . END UDP N1 C6 . ADD UDP 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 UDP PB O1B coval 1.480 0.020 UDP O2B PB coval 1.480 0.020 UDP HOB2 O2B coval 0.980 0.020 UDP O3B PB coval 1.480 0.020 UDP HOB3 O3B coval 0.980 0.020 UDP O3A PB coval 1.610 0.020 UDP PA O3A coval 1.610 0.020 UDP O1A PA coval 1.480 0.020 UDP O2A PA coval 1.480 0.020 UDP HOA2 O2A coval 0.980 0.020 UDP O5* PA coval 1.610 0.020 UDP C5* O5* coval 1.410 0.020 UDP H5*1 C5* coval 1.090 0.020 UDP H5*2 C5* coval 1.090 0.020 UDP C4* C5* coval 1.524 0.020 UDP H4* C4* coval 1.090 0.020 UDP O4* C4* coval 1.410 0.020 UDP C3* C4* coval 1.524 0.020 UDP H3* C3* coval 1.090 0.020 UDP O3* C3* coval 1.410 0.020 UDP HO3* O3* coval 0.980 0.020 UDP C2* C3* coval 1.524 0.020 UDP H2* C2* coval 1.090 0.020 UDP O2* C2* coval 1.410 0.020 UDP HO2* O2* coval 0.980 0.020 UDP C1* C2* coval 1.524 0.020 UDP C1* O4* coval 1.410 0.020 UDP H1* C1* coval 1.090 0.020 UDP N1 C1* coval 1.475 0.020 UDP N1 C6 coval 1.365 0.020 UDP C2 N1 coval 1.380 0.020 UDP O2 C2 coval 1.230 0.020 UDP N3 C2 coval 1.380 0.020 UDP HN3 N3 coval 1.040 0.020 UDP C4 N3 coval 1.380 0.020 UDP O4 C4 coval 1.230 0.020 UDP C5 C4 coval 1.390 0.020 UDP H5 C5 coval 1.090 0.020 UDP C6 C5 coval 1.390 0.020 UDP 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 UDP O1B PB O2B 109.500 3.000 UDP O1B PB O3B 109.500 3.000 UDP O1B PB O3A 108.200 3.000 UDP O2B PB O3B 109.500 3.000 UDP O2B PB O3A 109.500 3.000 UDP O3B PB O3A 109.500 3.000 UDP PB O2B HOB2 120.000 3.000 UDP PB O3B HOB3 120.000 3.000 UDP PB O3A PA 120.500 3.000 UDP O3A PA O1A 108.200 3.000 UDP O3A PA O2A 109.500 3.000 UDP O3A PA O5* 102.600 3.000 UDP O1A PA O2A 109.500 3.000 UDP O1A PA O5* 108.200 3.000 UDP O2A PA O5* 109.500 3.000 UDP PA O2A HOA2 120.000 3.000 UDP PA O5* C5* 120.500 3.000 UDP O5* C5* H5*1 109.470 3.000 UDP O5* C5* H5*2 109.470 3.000 UDP O5* C5* C4* 109.470 3.000 UDP H5*1 C5* H5*2 107.900 3.000 UDP H5*1 C5* C4* 109.470 3.000 UDP H5*2 C5* C4* 109.470 3.000 UDP C5* C4* H4* 108.340 3.000 UDP C5* C4* O4* 109.470 3.000 UDP C5* C4* C3* 111.000 3.000 UDP H4* C4* O4* 109.470 3.000 UDP H4* C4* C3* 108.340 3.000 UDP O4* C4* C3* 109.470 3.000 UDP C4* O4* C1* 111.800 3.000 UDP C4* C3* H3* 108.340 3.000 UDP C4* C3* O3* 109.470 3.000 UDP C4* C3* C2* 111.000 3.000 UDP H3* C3* O3* 109.470 3.000 UDP H3* C3* C2* 108.340 3.000 UDP O3* C3* C2* 109.470 3.000 UDP C3* O3* HO3* 109.470 3.000 UDP C3* C2* H2* 108.340 3.000 UDP C3* C2* O2* 109.470 3.000 UDP C3* C2* C1* 111.000 3.000 UDP H2* C2* O2* 109.470 3.000 UDP H2* C2* C1* 108.340 3.000 UDP O2* C2* C1* 109.470 3.000 UDP C2* O2* HO2* 109.470 3.000 UDP C2* C1* H1* 108.340 3.000 UDP C2* C1* N1 109.470 3.000 UDP C2* C1* O4* 109.470 3.000 UDP H1* C1* N1 109.470 3.000 UDP H1* C1* O4* 109.470 3.000 UDP N1 C1* O4* 109.470 3.000 UDP C1* N1 C2 120.000 3.000 UDP C1* N1 C6 120.000 3.000 UDP C2 N1 C6 120.000 3.000 UDP N1 C2 O2 120.000 3.000 UDP N1 C2 N3 120.000 3.000 UDP O2 C2 N3 120.000 3.000 UDP C2 N3 HN3 120.000 3.000 UDP C2 N3 C4 120.000 3.000 UDP HN3 N3 C4 120.000 3.000 UDP N3 C4 O4 120.000 3.000 UDP N3 C4 C5 120.000 3.000 UDP O4 C4 C5 120.000 3.000 UDP C4 C5 H5 120.000 3.000 UDP C4 C5 C6 120.000 3.000 UDP H5 C5 C6 120.000 3.000 UDP C5 C6 H6 120.000 3.000 UDP C5 C6 N1 120.000 3.000 UDP 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 UDP var_1 O1B PB O2B HOB2 0.000 20.000 1 UDP var_2 O1B PB O3B HOB3 0.000 20.000 1 UDP var_3 O1B PB O3A PA -16.517 20.000 1 UDP var_4 PB O3A PA O5* 107.488 20.000 1 UDP var_5 O3A PA O2A HOA2 0.000 20.000 1 UDP var_6 O3A PA O5* C5* 63.688 20.000 1 UDP var_7 PA O5* C5* C4* -170.874 20.000 1 UDP var_8 O5* C5* C4* C3* 51.095 20.000 3 UDP var_9 C5* C4* O4* C1* 150.596 20.000 1 UDP var_10 C5* C4* C3* C2* -161.468 20.000 3 UDP var_11 C4* C3* O3* HO3* 0.000 20.000 1 UDP var_12 C4* C3* C2* C1* 46.552 20.000 3 UDP var_13 C3* C2* O2* HO2* 0.000 20.000 1 UDP var_14 C3* C2* C1* N1 88.794 20.000 3 UDP var_15 C3* C2* C1* O4* -29.090 20.000 3 UDP var_16 C2* C1* N1 C2 92.208 20.000 1 UDP var_17 C2* C1* N1 C6 -111.965 20.000 1 UDP CONST_1 C1* N1 C2 N3 180.000 0.000 0 UDP CONST_2 N1 C2 N3 C4 0.000 0.000 0 UDP CONST_3 C2 N3 C4 C5 0.000 0.000 0 UDP CONST_4 N3 C4 C5 C6 0.000 0.000 0 UDP 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 UDP chir_01 C1* N1 C2* O4* negativ UDP chir_02 C2* C1* O2* C3* positiv UDP chir_03 C3* C2* C4* O3* negativ UDP chir_04 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 UDP plan-1 C2 0.020 UDP plan-1 N1 0.020 UDP plan-1 N3 0.020 UDP plan-1 O2 0.020 UDP plan-1 C4 0.020 UDP plan-1 N3 0.020 UDP plan-1 C5 0.020 UDP plan-1 O4 0.020 UDP plan-1 C1* 0.020 # data_comp_DCT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCT O1G O OP 0.000 DCT PG P P 0.000 DCT O2G O OH1 0.000 DCT HOG2 H HOH1 0.000 DCT O3G O OH1 0.000 DCT HOG3 H HOH1 0.000 DCT O3B O O2 0.000 DCT PB P P 0.000 DCT O1B O OP 0.000 DCT O2B O OH1 0.000 DCT HOB2 H HOH1 0.000 DCT O3A O O2 0.000 DCT PA P P 0.000 DCT O1A O OP 0.000 DCT O2A O OH1 0.000 DCT HOA2 H HOH1 0.000 DCT O5* O O2 0.000 DCT C5* C CH2 0.000 DCT H5*1 H HCH2 0.000 DCT H5*2 H HCH2 0.000 DCT C4* C CH1 0.000 DCT H4* H HCH1 0.000 DCT O4* O O2 0.000 DCT C3* C CH2 0.000 DCT H3*1 H HCH2 0.000 DCT H3*2 H HCH2 0.000 DCT C2* C CH2 0.000 DCT H2*1 H HCH2 0.000 DCT H2*2 H HCH2 0.000 DCT C1* C CH1 0.000 DCT H1* H HCH1 0.000 DCT N1 N NR6 0.000 DCT C2 C CR6 0.000 DCT O2 O O 0.000 DCT N3 N NR16 0.000 DCT C4 C CR6 0.000 DCT N4 N NH2 0.000 DCT HN42 H HNH2 0.000 DCT HN41 H HNH2 0.000 DCT C5 C CR16 0.000 DCT H5 H HCR6 0.000 DCT C6 C CR16 0.000 DCT 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 DCT O1G n/a PG START DCT PG O1G O3B . DCT O2G PG HOG2 . DCT HOG2 O2G . . DCT O3G PG HOG3 . DCT HOG3 O3G . . DCT O3B PG PB . DCT PB O3B O3A . DCT O1B PB . . DCT O2B PB HOB2 . DCT HOB2 O2B . . DCT O3A PB PA . DCT PA O3A O5* . DCT O1A PA . . DCT O2A PA HOA2 . DCT HOA2 O2A . . DCT O5* PA C5* . DCT C5* O5* C4* . DCT H5*1 C5* . . DCT H5*2 C5* . . DCT C4* C5* C3* . DCT H4* C4* . . DCT O4* C4* . . DCT C3* C4* C2* . DCT H3*1 C3* . . DCT H3*2 C3* . . DCT C2* C3* C1* . DCT H2*1 C2* . . DCT H2*2 C2* . . DCT C1* C2* N1 . DCT H1* C1* . . DCT N1 C1* C2 . DCT C2 N1 N3 . DCT O2 C2 . . DCT N3 C2 C4 . DCT C4 N3 C5 . DCT N4 C4 HN41 . DCT HN42 N4 . . DCT HN41 N4 . . DCT C5 C4 C6 . DCT H5 C5 . . DCT C6 C5 H6 . DCT H6 C6 . END DCT N1 C6 . ADD DCT 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 DCT PG O1G coval 1.480 0.020 DCT O2G PG coval 1.540 0.020 DCT HOG2 O2G coval 0.980 0.020 DCT O3G PG coval 1.540 0.020 DCT HOG3 O3G coval 0.980 0.020 DCT O3B PG coval 1.610 0.020 DCT PB O3B coval 1.610 0.020 DCT O1B PB coval 1.480 0.020 DCT O2B PB coval 1.540 0.020 DCT HOB2 O2B coval 0.980 0.020 DCT O3A PB coval 1.610 0.020 DCT PA O3A coval 1.610 0.020 DCT O1A PA coval 1.480 0.020 DCT O2A PA coval 1.540 0.020 DCT HOA2 O2A coval 0.980 0.020 DCT O5* PA coval 1.610 0.020 DCT C5* O5* coval 1.410 0.020 DCT H5*1 C5* coval 1.090 0.020 DCT H5*2 C5* coval 1.090 0.020 DCT C4* C5* coval 1.524 0.020 DCT H4* C4* coval 1.090 0.020 DCT O4* C4* coval 1.410 0.020 DCT C3* C4* coval 1.524 0.020 DCT H3*1 C3* coval 1.090 0.020 DCT H3*2 C3* coval 1.090 0.020 DCT C2* C3* coval 1.524 0.020 DCT H2*1 C2* coval 1.090 0.020 DCT H2*2 C2* coval 1.090 0.020 DCT C1* C2* coval 1.524 0.020 DCT C1* O4* coval 1.410 0.020 DCT H1* C1* coval 1.090 0.020 DCT N1 C1* coval 1.475 0.020 DCT N1 C6 coval 1.365 0.020 DCT C2 N1 coval 1.380 0.020 DCT O2 C2 coval 1.230 0.020 DCT N3 C2 coval 1.380 0.020 DCT C4 N3 coval 1.380 0.020 DCT N4 C4 coval 1.330 0.020 DCT HN42 N4 coval 1.015 0.020 DCT HN41 N4 coval 1.015 0.020 DCT C5 C4 coval 1.390 0.020 DCT H5 C5 coval 1.090 0.020 DCT C6 C5 coval 1.390 0.020 DCT 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 DCT O1G PG O2G 109.500 3.000 DCT O1G PG O3G 109.500 3.000 DCT O1G PG O3B 108.200 3.000 DCT O2G PG O3G 109.500 3.000 DCT O2G PG O3B 109.500 3.000 DCT O3G PG O3B 109.500 3.000 DCT PG O2G HOG2 120.000 3.000 DCT PG O3G HOG3 120.000 3.000 DCT PG O3B PB 120.500 3.000 DCT O3B PB O1B 108.200 3.000 DCT O3B PB O2B 109.500 3.000 DCT O3B PB O3A 102.600 3.000 DCT O1B PB O2B 109.500 3.000 DCT O1B PB O3A 108.200 3.000 DCT O2B PB O3A 109.500 3.000 DCT PB O2B HOB2 120.000 3.000 DCT PB O3A PA 120.500 3.000 DCT O3A PA O1A 108.200 3.000 DCT O3A PA O2A 109.500 3.000 DCT O3A PA O5* 102.600 3.000 DCT O1A PA O2A 109.500 3.000 DCT O1A PA O5* 108.200 3.000 DCT O2A PA O5* 109.500 3.000 DCT PA O2A HOA2 120.000 3.000 DCT PA O5* C5* 120.500 3.000 DCT O5* C5* H5*1 109.470 3.000 DCT O5* C5* H5*2 109.470 3.000 DCT O5* C5* C4* 109.470 3.000 DCT H5*1 C5* H5*2 107.900 3.000 DCT H5*1 C5* C4* 109.470 3.000 DCT H5*2 C5* C4* 109.470 3.000 DCT C5* C4* H4* 108.340 3.000 DCT C5* C4* O4* 109.470 3.000 DCT C5* C4* C3* 109.470 3.000 DCT H4* C4* O4* 109.470 3.000 DCT H4* C4* C3* 108.340 3.000 DCT O4* C4* C3* 109.470 3.000 DCT C4* O4* C1* 111.800 3.000 DCT C4* C3* H3*1 109.470 3.000 DCT C4* C3* H3*2 109.470 3.000 DCT C4* C3* C2* 111.000 3.000 DCT H3*1 C3* H3*2 107.900 3.000 DCT H3*1 C3* C2* 109.470 3.000 DCT H3*2 C3* C2* 109.470 3.000 DCT C3* C2* H2*1 109.470 3.000 DCT C3* C2* H2*2 109.470 3.000 DCT C3* C2* C1* 111.000 3.000 DCT H2*1 C2* H2*2 107.900 3.000 DCT H2*1 C2* C1* 109.470 3.000 DCT H2*2 C2* C1* 109.470 3.000 DCT C2* C1* H1* 108.340 3.000 DCT C2* C1* N1 109.470 3.000 DCT C2* C1* O4* 109.470 3.000 DCT H1* C1* N1 109.470 3.000 DCT H1* C1* O4* 109.470 3.000 DCT N1 C1* O4* 109.470 3.000 DCT C1* N1 C2 120.000 3.000 DCT C1* N1 C6 120.000 3.000 DCT C2 N1 C6 120.000 3.000 DCT N1 C2 O2 120.000 3.000 DCT N1 C2 N3 120.000 3.000 DCT O2 C2 N3 120.000 3.000 DCT C2 N3 C4 120.000 3.000 DCT N3 C4 N4 120.000 3.000 DCT N3 C4 C5 120.000 3.000 DCT N4 C4 C5 120.000 3.000 DCT C4 N4 HN42 120.000 3.000 DCT C4 N4 HN41 120.000 3.000 DCT HN42 N4 HN41 120.000 3.000 DCT C4 C5 H5 120.000 3.000 DCT C4 C5 C6 120.000 3.000 DCT H5 C5 C6 120.000 3.000 DCT C5 C6 H6 120.000 3.000 DCT C5 C6 N1 120.000 3.000 DCT 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 DCT var_1 O1G PG O2G HOG2 0.000 20.000 1 DCT var_2 O1G PG O3G HOG3 0.000 20.000 1 DCT var_3 O1G PG O3B PB 2.570 20.000 1 DCT var_4 PG O3B PB O3A 83.412 20.000 1 DCT var_5 O3B PB O2B HOB2 0.000 20.000 1 DCT var_6 O3B PB O3A PA -132.456 20.000 1 DCT var_7 PB O3A PA O5* -51.566 20.000 1 DCT var_8 O3A PA O2A HOA2 0.000 20.000 1 DCT var_9 O3A PA O5* C5* -166.199 20.000 1 DCT var_10 PA O5* C5* C4* 135.553 20.000 1 DCT var_11 O5* C5* C4* C3* 12.096 20.000 3 DCT var_12 C5* C4* O4* C1* 143.686 20.000 1 DCT var_13 C5* C4* C3* C2* -117.819 20.000 3 DCT var_14 C4* C3* C2* C1* -21.471 20.000 3 DCT var_15 C3* C2* C1* N1 150.776 20.000 3 DCT var_16 C3* C2* C1* O4* 32.781 20.000 3 DCT var_17 C2* C1* N1 C2 121.270 20.000 1 DCT var_18 C2* C1* N1 C6 -65.572 20.000 1 DCT CONST_1 C1* N1 C2 N3 180.000 0.000 0 DCT CONST_2 N1 C2 N3 C4 0.000 0.000 0 DCT CONST_3 C2 N3 C4 C5 0.000 0.000 0 DCT var_19 N3 C4 N4 HN41 0.000 20.000 1 DCT CONST_4 N3 C4 C5 C6 0.000 0.000 0 DCT 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 DCT chir_01 C1* N1 C2* O4* negativ DCT chir_02 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 DCT plan-1 N1 0.020 DCT plan-1 C2 0.020 DCT plan-1 C6 0.020 DCT plan-1 C1* 0.020 DCT plan-1 N3 0.020 DCT plan-1 C4 0.020 DCT plan-1 C5 0.020 DCT plan-1 O2 0.020 DCT plan-1 N4 0.020 # data_comp_GSP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GSP O6 O O 0.000 GSP C6 C CR6 0.000 GSP C5 C CR56 0.000 GSP C4 C CR56 0.000 GSP N3 N NR16 0.000 GSP HN3 H HNR6 0.000 GSP C2 C CR6 0.000 GSP N2 N NH2 0.000 GSP HN22 H HNH2 0.000 GSP HN21 H HNH2 0.000 GSP N1 N NR16 0.000 GSP N7 N NR15 0.000 GSP C8 C CR15 0.000 GSP H8 H HCR5 0.000 GSP N9 N NR5 0.000 GSP C1* C CH1 0.000 GSP H1* H HCH1 0.000 GSP C2* C CH1 0.000 GSP H2* H HCH1 0.000 GSP O2* O OH1 0.000 GSP HO2* H HOH1 0.000 GSP C3* C CH1 0.000 GSP H3* H HCH1 0.000 GSP O3* O OH1 0.000 GSP HO3* H HOH1 0.000 GSP O4* O O2 0.000 GSP C4* C CH1 0.000 GSP H4* H HCH1 0.000 GSP C5* C CH2 0.000 GSP H5*1 H HCH2 0.000 GSP H5*2 H HCH2 0.000 GSP O5* O O2 0.000 GSP PA P P 0.000 GSP O1A O OP 0.000 GSP O2A O OH1 0.000 GSP HOA2 H HOH1 0.000 GSP O3A O O2 0.000 GSP PB P P 0.000 GSP O1B O OP 0.000 GSP O2B O OH1 0.000 GSP HOB2 H HOH1 0.000 GSP O3B O O2 0.000 GSP PG P P 0.000 GSP S1G S S 0.000 GSP O3G O OH1 0.000 GSP HOG3 H HOH1 0.000 GSP O2G O OH1 0.000 GSP 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 GSP O6 n/a C6 START GSP C6 O6 C5 . GSP C5 C6 N7 . GSP C4 C5 N3 . GSP N3 C4 C2 . GSP HN3 N3 . . GSP C2 N3 N1 . GSP N2 C2 HN21 . GSP HN22 N2 . . GSP HN21 N2 . . GSP N1 C2 . . GSP N7 C5 C8 . GSP C8 N7 N9 . GSP H8 C8 . . GSP N9 C8 C1* . GSP C1* N9 O4* . GSP H1* C1* . . GSP C2* C1* C3* . GSP H2* C2* . . GSP O2* C2* HO2* . GSP HO2* O2* . . GSP C3* C2* O3* . GSP H3* C3* . . GSP O3* C3* HO3* . GSP HO3* O3* . . GSP O4* C1* C4* . GSP C4* O4* C5* . GSP H4* C4* . . GSP C5* C4* O5* . GSP H5*1 C5* . . GSP H5*2 C5* . . GSP O5* C5* PA . GSP PA O5* O3A . GSP O1A PA . . GSP O2A PA HOA2 . GSP HOA2 O2A . . GSP O3A PA PB . GSP PB O3A O3B . GSP O1B PB . . GSP O2B PB HOB2 . GSP HOB2 O2B . . GSP O3B PB PG . GSP PG O3B O2G . GSP S1G PG . . GSP O3G PG HOG3 . GSP HOG3 O3G . . GSP O2G PG HOG2 . GSP HOG2 O2G . END GSP C4* C3* . ADD GSP N9 C4 . ADD GSP 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 GSP C6 O6 coval 1.230 0.020 GSP C6 N1 coval 1.380 0.020 GSP C5 C6 coval 1.390 0.020 GSP C4 C5 coval 1.390 0.020 GSP N3 C4 coval 1.355 0.020 GSP HN3 N3 coval 1.040 0.020 GSP C2 N3 coval 1.380 0.020 GSP N2 C2 coval 1.330 0.020 GSP HN22 N2 coval 1.015 0.020 GSP HN21 N2 coval 1.015 0.020 GSP N1 C2 coval 1.380 0.020 GSP N7 C5 coval 1.350 0.020 GSP C8 N7 coval 1.350 0.020 GSP H8 C8 coval 1.090 0.020 GSP N9 C8 coval 1.370 0.020 GSP N9 C4 coval 1.375 0.020 GSP C1* N9 coval 1.475 0.020 GSP H1* C1* coval 1.090 0.020 GSP C2* C1* coval 1.524 0.020 GSP H2* C2* coval 1.090 0.020 GSP O2* C2* coval 1.410 0.020 GSP HO2* O2* coval 0.980 0.020 GSP C3* C2* coval 1.524 0.020 GSP H3* C3* coval 1.090 0.020 GSP O3* C3* coval 1.410 0.020 GSP HO3* O3* coval 0.980 0.020 GSP O4* C1* coval 1.410 0.020 GSP C4* O4* coval 1.410 0.020 GSP C4* C3* coval 1.524 0.020 GSP H4* C4* coval 1.090 0.020 GSP C5* C4* coval 1.524 0.020 GSP H5*1 C5* coval 1.090 0.020 GSP H5*2 C5* coval 1.090 0.020 GSP O5* C5* coval 1.410 0.020 GSP PA O5* coval 1.610 0.020 GSP O1A PA coval 1.480 0.020 GSP O2A PA coval 1.540 0.020 GSP HOA2 O2A coval 0.980 0.020 GSP O3A PA coval 1.610 0.020 GSP PB O3A coval 1.610 0.020 GSP O1B PB coval 1.480 0.020 GSP O2B PB coval 1.540 0.020 GSP HOB2 O2B coval 0.980 0.020 GSP O3B PB coval 1.610 0.020 GSP PG O3B coval 1.610 0.020 GSP S1G PG coval 1.700 0.020 GSP O3G PG coval 1.540 0.020 GSP HOG3 O3G coval 0.980 0.020 GSP O2G PG coval 1.540 0.020 GSP 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 GSP O6 C6 C5 120.000 3.000 GSP O6 C6 N1 120.000 3.000 GSP C5 C6 N1 120.000 3.000 GSP C6 C5 C4 120.000 3.000 GSP C6 C5 N7 132.000 3.000 GSP C4 C5 N7 108.000 3.000 GSP C5 C4 N3 120.000 3.000 GSP C5 C4 N9 108.000 3.000 GSP N3 C4 N9 132.000 3.000 GSP C4 N3 HN3 120.000 3.000 GSP C4 N3 C2 120.000 3.000 GSP HN3 N3 C2 120.000 3.000 GSP N3 C2 N2 120.000 3.000 GSP N3 C2 N1 120.000 3.000 GSP N2 C2 N1 120.000 3.000 GSP C2 N2 HN22 120.000 3.000 GSP C2 N2 HN21 120.000 3.000 GSP HN22 N2 HN21 120.000 3.000 GSP C2 N1 C6 120.000 3.000 GSP C5 N7 C8 108.000 3.000 GSP N7 C8 H8 126.000 3.000 GSP N7 C8 N9 108.000 3.000 GSP H8 C8 N9 126.000 3.000 GSP C8 N9 C1* 126.000 3.000 GSP C8 N9 C4 108.000 3.000 GSP C1* N9 C4 126.000 3.000 GSP N9 C1* H1* 109.470 3.000 GSP N9 C1* C2* 109.470 3.000 GSP N9 C1* O4* 109.470 3.000 GSP H1* C1* C2* 108.340 3.000 GSP H1* C1* O4* 109.470 3.000 GSP C2* C1* O4* 109.470 3.000 GSP C1* C2* H2* 108.340 3.000 GSP C1* C2* O2* 109.470 3.000 GSP C1* C2* C3* 111.000 3.000 GSP H2* C2* O2* 109.470 3.000 GSP H2* C2* C3* 108.340 3.000 GSP O2* C2* C3* 109.470 3.000 GSP C2* O2* HO2* 109.470 3.000 GSP C2* C3* H3* 108.340 3.000 GSP C2* C3* O3* 109.470 3.000 GSP C2* C3* C4* 111.000 3.000 GSP H3* C3* O3* 109.470 3.000 GSP H3* C3* C4* 108.340 3.000 GSP O3* C3* C4* 109.470 3.000 GSP C3* O3* HO3* 109.470 3.000 GSP C1* O4* C4* 111.800 3.000 GSP O4* C4* H4* 109.470 3.000 GSP O4* C4* C5* 109.470 3.000 GSP O4* C4* C3* 109.470 3.000 GSP H4* C4* C5* 108.340 3.000 GSP H4* C4* C3* 108.340 3.000 GSP C5* C4* C3* 111.000 3.000 GSP C4* C5* H5*1 109.470 3.000 GSP C4* C5* H5*2 109.470 3.000 GSP C4* C5* O5* 109.470 3.000 GSP H5*1 C5* H5*2 107.900 3.000 GSP H5*1 C5* O5* 109.470 3.000 GSP H5*2 C5* O5* 109.470 3.000 GSP C5* O5* PA 120.500 3.000 GSP O5* PA O1A 108.200 3.000 GSP O5* PA O2A 109.500 3.000 GSP O5* PA O3A 102.600 3.000 GSP O1A PA O2A 109.500 3.000 GSP O1A PA O3A 108.200 3.000 GSP O2A PA O3A 109.500 3.000 GSP PA O2A HOA2 120.000 3.000 GSP PA O3A PB 120.500 3.000 GSP O3A PB O1B 108.200 3.000 GSP O3A PB O2B 109.500 3.000 GSP O3A PB O3B 102.600 3.000 GSP O1B PB O2B 109.500 3.000 GSP O1B PB O3B 108.200 3.000 GSP O2B PB O3B 109.500 3.000 GSP PB O2B HOB2 120.000 3.000 GSP PB O3B PG 120.500 3.000 GSP O3B PG S1G 109.500 3.000 GSP O3B PG O3G 109.500 3.000 GSP O3B PG O2G 109.500 3.000 GSP S1G PG O3G 109.500 3.000 GSP S1G PG O2G 109.500 3.000 GSP O3G PG O2G 109.500 3.000 GSP PG O3G HOG3 120.000 3.000 GSP 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 GSP CONST_1 O6 C6 C5 N7 0.000 0.000 0 GSP CONST_2 C6 C5 C4 N3 0.000 0.000 0 GSP CONST_3 C6 C5 C4 N9 180.000 0.000 0 GSP CONST_4 C5 C4 N3 C2 0.000 0.000 0 GSP CONST_5 C4 N3 C2 N1 0.000 0.000 0 GSP var_1 N3 C2 N2 HN21 0.000 20.000 1 GSP CONST_6 N3 C2 N1 C6 0.000 0.000 0 GSP CONST_7 C6 C5 N7 C8 180.000 0.000 0 GSP CONST_8 C5 N7 C8 N9 0.000 0.000 0 GSP CONST_9 N7 C8 N9 C1* 180.000 0.000 0 GSP CONST_10 N7 C8 N9 C4 0.000 0.000 0 GSP var_2 C8 N9 C1* O4* 63.506 20.000 1 GSP var_3 N9 C1* C2* C3* 148.529 20.000 3 GSP var_4 C1* C2* O2* HO2* 0.000 20.000 1 GSP var_5 C1* C2* C3* O3* 84.387 20.000 3 GSP var_6 C1* C2* C3* C4* -31.573 20.000 3 GSP var_7 C2* C3* O3* HO3* 0.000 20.000 1 GSP var_8 N9 C1* O4* C4* -146.290 20.000 1 GSP var_9 C1* O4* C4* C5* 134.243 20.000 1 GSP var_10 C1* O4* C4* C3* 6.110 20.000 1 GSP var_11 O4* C4* C5* O5* -64.315 20.000 3 GSP var_12 C4* C5* O5* PA -117.022 20.000 1 GSP var_13 C5* O5* PA O3A -91.826 20.000 1 GSP var_14 O5* PA O2A HOA2 0.000 20.000 1 GSP var_15 O5* PA O3A PB 179.045 20.000 1 GSP var_16 PA O3A PB O3B -93.551 20.000 1 GSP var_17 O3A PB O2B HOB2 0.000 20.000 1 GSP var_18 O3A PB O3B PG 164.673 20.000 1 GSP var_19 PB O3B PG O2G -70.943 20.000 1 GSP var_20 O3B PG O3G HOG3 0.000 20.000 1 GSP 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 GSP chir_01 C4* C5* O4* C3* negativ GSP chir_02 C3* C4* O3* C2* negativ GSP chir_03 C2* C3* O2* C1* negativ GSP 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 GSP plan-1 N9 0.020 GSP plan-1 C1* 0.020 GSP plan-1 C8 0.020 GSP plan-1 C4 0.020 GSP plan-1 N7 0.020 GSP plan-1 C5 0.020 GSP plan-1 C6 0.020 GSP plan-1 N1 0.020 GSP plan-1 C2 0.020 GSP plan-1 N3 0.020 GSP plan-1 N2 0.020 GSP plan-1 O6 0.020 # data_comp_C8E # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge C8E O21 O OH1 0.000 C8E HO2 H HOH1 0.000 C8E C20 C CH2 0.000 C8E H201 H HCH2 0.000 C8E H202 H HCH2 0.000 C8E C19 C CH2 0.000 C8E H191 H HCH2 0.000 C8E H192 H HCH2 0.000 C8E O18 O O2 0.000 C8E C17 C CH2 0.000 C8E H171 H HCH2 0.000 C8E H172 H HCH2 0.000 C8E C16 C CH2 0.000 C8E H161 H HCH2 0.000 C8E H162 H HCH2 0.000 C8E O15 O O2 0.000 C8E C14 C CH2 0.000 C8E H141 H HCH2 0.000 C8E H142 H HCH2 0.000 C8E C13 C CH2 0.000 C8E H131 H HCH2 0.000 C8E H132 H HCH2 0.000 C8E O12 O O2 0.000 C8E C11 C CH2 0.000 C8E H111 H HCH2 0.000 C8E H112 H HCH2 0.000 C8E C10 C CH2 0.000 C8E H101 H HCH2 0.000 C8E H102 H HCH2 0.000 C8E O9 O O2 0.000 C8E C8 C CH2 0.000 C8E H81 H HCH2 0.000 C8E H82 H HCH2 0.000 C8E C7 C CH2 0.000 C8E H71 H HCH2 0.000 C8E H72 H HCH2 0.000 C8E C6 C CH2 0.000 C8E H61 H HCH2 0.000 C8E H62 H HCH2 0.000 C8E C5 C CH2 0.000 C8E H51 H HCH2 0.000 C8E H52 H HCH2 0.000 C8E C4 C CH2 0.000 C8E H41 H HCH2 0.000 C8E H42 H HCH2 0.000 C8E C3 C CH2 0.000 C8E H31 H HCH2 0.000 C8E H32 H HCH2 0.000 C8E C2 C CH2 0.000 C8E H21 H HCH2 0.000 C8E H22 H HCH2 0.000 C8E C1 C CH3 0.000 C8E H13 H HCH3 0.000 C8E H12 H HCH3 0.000 C8E 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 C8E O21 n/a C20 START C8E HO2 O21 . . C8E C20 O21 C19 . C8E H201 C20 . . C8E H202 C20 . . C8E C19 C20 O18 . C8E H191 C19 . . C8E H192 C19 . . C8E O18 C19 C17 . C8E C17 O18 C16 . C8E H171 C17 . . C8E H172 C17 . . C8E C16 C17 O15 . C8E H161 C16 . . C8E H162 C16 . . C8E O15 C16 C14 . C8E C14 O15 C13 . C8E H141 C14 . . C8E H142 C14 . . C8E C13 C14 O12 . C8E H131 C13 . . C8E H132 C13 . . C8E O12 C13 C11 . C8E C11 O12 C10 . C8E H111 C11 . . C8E H112 C11 . . C8E C10 C11 O9 . C8E H101 C10 . . C8E H102 C10 . . C8E O9 C10 C8 . C8E C8 O9 C7 . C8E H81 C8 . . C8E H82 C8 . . C8E C7 C8 C6 . C8E H71 C7 . . C8E H72 C7 . . C8E C6 C7 C5 . C8E H61 C6 . . C8E H62 C6 . . C8E C5 C6 C4 . C8E H51 C5 . . C8E H52 C5 . . C8E C4 C5 C3 . C8E H41 C4 . . C8E H42 C4 . . C8E C3 C4 C2 . C8E H31 C3 . . C8E H32 C3 . . C8E C2 C3 C1 . C8E H21 C2 . . C8E H22 C2 . . C8E C1 C2 H11 . C8E H13 C1 . . C8E H12 C1 . . C8E 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 C8E HO2 O21 coval 0.980 0.020 C8E C20 O21 coval 1.410 0.020 C8E H201 C20 coval 1.090 0.020 C8E H202 C20 coval 1.090 0.020 C8E C19 C20 coval 1.524 0.020 C8E H191 C19 coval 1.090 0.020 C8E H192 C19 coval 1.090 0.020 C8E O18 C19 coval 1.410 0.020 C8E C17 O18 coval 1.410 0.020 C8E H171 C17 coval 1.090 0.020 C8E H172 C17 coval 1.090 0.020 C8E C16 C17 coval 1.524 0.020 C8E H161 C16 coval 1.090 0.020 C8E H162 C16 coval 1.090 0.020 C8E O15 C16 coval 1.410 0.020 C8E C14 O15 coval 1.410 0.020 C8E H141 C14 coval 1.090 0.020 C8E H142 C14 coval 1.090 0.020 C8E C13 C14 coval 1.524 0.020 C8E H131 C13 coval 1.090 0.020 C8E H132 C13 coval 1.090 0.020 C8E O12 C13 coval 1.410 0.020 C8E C11 O12 coval 1.410 0.020 C8E H111 C11 coval 1.090 0.020 C8E H112 C11 coval 1.090 0.020 C8E C10 C11 coval 1.524 0.020 C8E H101 C10 coval 1.090 0.020 C8E H102 C10 coval 1.090 0.020 C8E O9 C10 coval 1.410 0.020 C8E C8 O9 coval 1.410 0.020 C8E H81 C8 coval 1.090 0.020 C8E H82 C8 coval 1.090 0.020 C8E C7 C8 coval 1.524 0.020 C8E H71 C7 coval 1.090 0.020 C8E H72 C7 coval 1.090 0.020 C8E C6 C7 coval 1.524 0.020 C8E H61 C6 coval 1.090 0.020 C8E H62 C6 coval 1.090 0.020 C8E C5 C6 coval 1.524 0.020 C8E H51 C5 coval 1.090 0.020 C8E H52 C5 coval 1.090 0.020 C8E C4 C5 coval 1.524 0.020 C8E H41 C4 coval 1.090 0.020 C8E H42 C4 coval 1.090 0.020 C8E C3 C4 coval 1.524 0.020 C8E H31 C3 coval 1.090 0.020 C8E H32 C3 coval 1.090 0.020 C8E C2 C3 coval 1.524 0.020 C8E H21 C2 coval 1.090 0.020 C8E H22 C2 coval 1.090 0.020 C8E C1 C2 coval 1.524 0.020 C8E H13 C1 coval 1.090 0.020 C8E H12 C1 coval 1.090 0.020 C8E 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 C8E HO2 O21 C20 109.470 3.000 C8E O21 C20 H201 109.470 3.000 C8E O21 C20 H202 109.470 3.000 C8E O21 C20 C19 109.470 3.000 C8E H201 C20 H202 107.900 3.000 C8E H201 C20 C19 109.470 3.000 C8E H202 C20 C19 109.470 3.000 C8E C20 C19 H191 109.470 3.000 C8E C20 C19 H192 109.470 3.000 C8E C20 C19 O18 109.470 3.000 C8E H191 C19 H192 107.900 3.000 C8E H191 C19 O18 109.470 3.000 C8E H192 C19 O18 109.470 3.000 C8E C19 O18 C17 111.800 3.000 C8E O18 C17 H171 109.470 3.000 C8E O18 C17 H172 109.470 3.000 C8E O18 C17 C16 109.470 3.000 C8E H171 C17 H172 107.900 3.000 C8E H171 C17 C16 109.470 3.000 C8E H172 C17 C16 109.470 3.000 C8E C17 C16 H161 109.470 3.000 C8E C17 C16 H162 109.470 3.000 C8E C17 C16 O15 109.470 3.000 C8E H161 C16 H162 107.900 3.000 C8E H161 C16 O15 109.470 3.000 C8E H162 C16 O15 109.470 3.000 C8E C16 O15 C14 111.800 3.000 C8E O15 C14 H141 109.470 3.000 C8E O15 C14 H142 109.470 3.000 C8E O15 C14 C13 109.470 3.000 C8E H141 C14 H142 107.900 3.000 C8E H141 C14 C13 109.470 3.000 C8E H142 C14 C13 109.470 3.000 C8E C14 C13 H131 109.470 3.000 C8E C14 C13 H132 109.470 3.000 C8E C14 C13 O12 109.470 3.000 C8E H131 C13 H132 107.900 3.000 C8E H131 C13 O12 109.470 3.000 C8E H132 C13 O12 109.470 3.000 C8E C13 O12 C11 111.800 3.000 C8E O12 C11 H111 109.470 3.000 C8E O12 C11 H112 109.470 3.000 C8E O12 C11 C10 109.470 3.000 C8E H111 C11 H112 107.900 3.000 C8E H111 C11 C10 109.470 3.000 C8E H112 C11 C10 109.470 3.000 C8E C11 C10 H101 109.470 3.000 C8E C11 C10 H102 109.470 3.000 C8E C11 C10 O9 109.470 3.000 C8E H101 C10 H102 107.900 3.000 C8E H101 C10 O9 109.470 3.000 C8E H102 C10 O9 109.470 3.000 C8E C10 O9 C8 111.800 3.000 C8E O9 C8 H81 109.470 3.000 C8E O9 C8 H82 109.470 3.000 C8E O9 C8 C7 109.470 3.000 C8E H81 C8 H82 107.900 3.000 C8E H81 C8 C7 109.470 3.000 C8E H82 C8 C7 109.470 3.000 C8E C8 C7 H71 109.470 3.000 C8E C8 C7 H72 109.470 3.000 C8E C8 C7 C6 111.000 3.000 C8E H71 C7 H72 107.900 3.000 C8E H71 C7 C6 109.470 3.000 C8E H72 C7 C6 109.470 3.000 C8E C7 C6 H61 109.470 3.000 C8E C7 C6 H62 109.470 3.000 C8E C7 C6 C5 111.000 3.000 C8E H61 C6 H62 107.900 3.000 C8E H61 C6 C5 109.470 3.000 C8E H62 C6 C5 109.470 3.000 C8E C6 C5 H51 109.470 3.000 C8E C6 C5 H52 109.470 3.000 C8E C6 C5 C4 111.000 3.000 C8E H51 C5 H52 107.900 3.000 C8E H51 C5 C4 109.470 3.000 C8E H52 C5 C4 109.470 3.000 C8E C5 C4 H41 109.470 3.000 C8E C5 C4 H42 109.470 3.000 C8E C5 C4 C3 111.000 3.000 C8E H41 C4 H42 107.900 3.000 C8E H41 C4 C3 109.470 3.000 C8E H42 C4 C3 109.470 3.000 C8E C4 C3 H31 109.470 3.000 C8E C4 C3 H32 109.470 3.000 C8E C4 C3 C2 111.000 3.000 C8E H31 C3 H32 107.900 3.000 C8E H31 C3 C2 109.470 3.000 C8E H32 C3 C2 109.470 3.000 C8E C3 C2 H21 109.470 3.000 C8E C3 C2 H22 109.470 3.000 C8E C3 C2 C1 111.000 3.000 C8E H21 C2 H22 107.900 3.000 C8E H21 C2 C1 109.470 3.000 C8E H22 C2 C1 109.470 3.000 C8E C2 C1 H13 109.470 3.000 C8E C2 C1 H12 109.470 3.000 C8E C2 C1 H11 109.470 3.000 C8E H13 C1 H12 109.470 3.000 C8E H13 C1 H11 109.470 3.000 C8E 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 C8E var_1 O21 C20 C19 O18 -129.246 20.000 3 C8E var_2 C20 C19 O18 C17 109.017 20.000 1 C8E var_3 C19 O18 C17 C16 59.251 20.000 1 C8E var_4 O18 C17 C16 O15 -178.812 20.000 3 C8E var_5 C17 C16 O15 C14 -59.982 20.000 1 C8E var_6 C16 O15 C14 C13 -120.240 20.000 1 C8E var_7 O15 C14 C13 O12 -136.966 20.000 3 C8E var_8 C14 C13 O12 C11 -112.463 20.000 1 C8E var_9 C13 O12 C11 C10 99.405 20.000 1 C8E var_10 O12 C11 C10 O9 -55.806 20.000 3 C8E var_11 C11 C10 O9 C8 167.314 20.000 1 C8E var_12 C10 O9 C8 C7 72.999 20.000 1 C8E var_13 O9 C8 C7 C6 151.641 20.000 3 C8E var_14 C8 C7 C6 C5 171.455 20.000 3 C8E var_15 C7 C6 C5 C4 154.511 20.000 3 C8E var_16 C6 C5 C4 C3 131.602 20.000 3 C8E var_17 C5 C4 C3 C2 119.219 20.000 3 C8E var_18 C4 C3 C2 C1 -90.903 20.000 3 C8E var_19 C3 C2 C1 H11 0.000 20.000 1 # data_comp_GTX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GTX O31 O O 0.000 GTX C3 C C 0.000 GTX O32 O OH1 0.000 GTX HO3 H HOH1 0.000 GTX CA3 C CH2 0.000 GTX HA31 H HCH2 0.000 GTX HA32 H HCH2 0.000 GTX N3 N NH1 0.000 GTX HN3 H HNH1 0.000 GTX C2 C C 0.000 GTX O2 O O 0.000 GTX CA2 C CH1 0.000 GTX HA2 H HCH1 0.000 GTX N2 N NH1 0.000 GTX HN2 H HNH1 0.000 GTX CD1 C C 0.000 GTX OE1 O O 0.000 GTX CG1 C CH2 0.000 GTX HG11 H HCH2 0.000 GTX HG12 H HCH2 0.000 GTX CB1 C CH2 0.000 GTX HB11 H HCH2 0.000 GTX HB12 H HCH2 0.000 GTX CA1 C CH1 0.000 GTX HA1 H HCH1 0.000 GTX C1 C C 0.000 GTX O12 O OH1 0.000 GTX HO2 H HOH1 0.000 GTX O11 O O 0.000 GTX N1 N NH2 0.000 GTX HN12 H HNH2 0.000 GTX HN11 H HNH2 0.000 GTX CB2 C CH2 0.000 GTX HB21 H HCH2 0.000 GTX HB22 H HCH2 0.000 GTX SG2 S S 0.000 GTX C1S C CH2 0.000 GTX HS11 H HCH2 0.000 GTX HS12 H HCH2 0.000 GTX C2S C CH2 0.000 GTX HS21 H HCH2 0.000 GTX HS22 H HCH2 0.000 GTX C3S C CH2 0.000 GTX HS31 H HCH2 0.000 GTX HS32 H HCH2 0.000 GTX C4S C CH2 0.000 GTX HS41 H HCH2 0.000 GTX HS42 H HCH2 0.000 GTX C5S C CH2 0.000 GTX HS51 H HCH2 0.000 GTX HS52 H HCH2 0.000 GTX C6S C CH3 0.000 GTX HS63 H HCH3 0.000 GTX HS62 H HCH3 0.000 GTX HS61 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 GTX O31 n/a C3 START GTX C3 O31 CA3 . GTX O32 C3 HO3 . GTX HO3 O32 . . GTX CA3 C3 N3 . GTX HA31 CA3 . . GTX HA32 CA3 . . GTX N3 CA3 C2 . GTX HN3 N3 . . GTX C2 N3 CA2 . GTX O2 C2 . . GTX CA2 C2 CB2 . GTX HA2 CA2 . . GTX N2 CA2 CD1 . GTX HN2 N2 . . GTX CD1 N2 CG1 . GTX OE1 CD1 . . GTX CG1 CD1 CB1 . GTX HG11 CG1 . . GTX HG12 CG1 . . GTX CB1 CG1 CA1 . GTX HB11 CB1 . . GTX HB12 CB1 . . GTX CA1 CB1 N1 . GTX HA1 CA1 . . GTX C1 CA1 O11 . GTX O12 C1 HO2 . GTX HO2 O12 . . GTX O11 C1 . . GTX N1 CA1 HN11 . GTX HN12 N1 . . GTX HN11 N1 . . GTX CB2 CA2 SG2 . GTX HB21 CB2 . . GTX HB22 CB2 . . GTX SG2 CB2 C1S . GTX C1S SG2 C2S . GTX HS11 C1S . . GTX HS12 C1S . . GTX C2S C1S C3S . GTX HS21 C2S . . GTX HS22 C2S . . GTX C3S C2S C4S . GTX HS31 C3S . . GTX HS32 C3S . . GTX C4S C3S C5S . GTX HS41 C4S . . GTX HS42 C4S . . GTX C5S C4S C6S . GTX HS51 C5S . . GTX HS52 C5S . . GTX C6S C5S HS61 . GTX HS63 C6S . . GTX HS62 C6S . . GTX HS61 C6S . 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 GTX C3 O31 coval 1.310 0.020 GTX O32 C3 coval 1.310 0.020 GTX HO3 O32 coval 0.980 0.020 GTX CA3 C3 coval 1.510 0.020 GTX HA31 CA3 coval 1.090 0.020 GTX HA32 CA3 coval 1.090 0.020 GTX N3 CA3 coval 1.450 0.020 GTX HN3 N3 coval 1.010 0.020 GTX C2 N3 coval 1.330 0.020 GTX O2 C2 coval 1.410 0.020 GTX CA2 C2 coval 1.500 0.020 GTX HA2 CA2 coval 1.090 0.020 GTX N2 CA2 coval 1.450 0.020 GTX HN2 N2 coval 1.010 0.020 GTX CD1 N2 coval 1.330 0.020 GTX OE1 CD1 coval 1.410 0.020 GTX CG1 CD1 coval 1.510 0.020 GTX HG11 CG1 coval 1.090 0.020 GTX HG12 CG1 coval 1.090 0.020 GTX CB1 CG1 coval 1.524 0.020 GTX HB11 CB1 coval 1.090 0.020 GTX HB12 CB1 coval 1.090 0.020 GTX CA1 CB1 coval 1.524 0.020 GTX HA1 CA1 coval 1.090 0.020 GTX C1 CA1 coval 1.500 0.020 GTX O12 C1 coval 1.310 0.020 GTX HO2 O12 coval 0.980 0.020 GTX O11 C1 coval 1.310 0.020 GTX N1 CA1 coval 1.450 0.020 GTX HN12 N1 coval 1.015 0.020 GTX HN11 N1 coval 1.015 0.020 GTX CB2 CA2 coval 1.524 0.020 GTX HB21 CB2 coval 1.090 0.020 GTX HB22 CB2 coval 1.090 0.020 GTX SG2 CB2 coval 1.810 0.020 GTX C1S SG2 coval 1.810 0.020 GTX HS11 C1S coval 1.090 0.020 GTX HS12 C1S coval 1.090 0.020 GTX C2S C1S coval 1.524 0.020 GTX HS21 C2S coval 1.090 0.020 GTX HS22 C2S coval 1.090 0.020 GTX C3S C2S coval 1.524 0.020 GTX HS31 C3S coval 1.090 0.020 GTX HS32 C3S coval 1.090 0.020 GTX C4S C3S coval 1.524 0.020 GTX HS41 C4S coval 1.090 0.020 GTX HS42 C4S coval 1.090 0.020 GTX C5S C4S coval 1.524 0.020 GTX HS51 C5S coval 1.090 0.020 GTX HS52 C5S coval 1.090 0.020 GTX C6S C5S coval 1.524 0.020 GTX HS63 C6S coval 1.090 0.020 GTX HS62 C6S coval 1.090 0.020 GTX HS61 C6S 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 GTX O31 C3 O32 119.000 3.000 GTX O31 C3 CA3 120.500 3.000 GTX O32 C3 CA3 120.500 3.000 GTX C3 O32 HO3 109.470 3.000 GTX C3 CA3 HA31 109.470 3.000 GTX C3 CA3 HA32 109.470 3.000 GTX C3 CA3 N3 111.600 3.000 GTX HA31 CA3 HA32 107.900 3.000 GTX HA31 CA3 N3 109.470 3.000 GTX HA32 CA3 N3 109.470 3.000 GTX CA3 N3 HN3 118.500 3.000 GTX CA3 N3 C2 121.500 3.000 GTX HN3 N3 C2 120.000 3.000 GTX N3 C2 O2 123.000 3.000 GTX N3 C2 CA2 116.500 3.000 GTX O2 C2 CA2 120.500 3.000 GTX C2 CA2 HA2 108.810 3.000 GTX C2 CA2 N2 111.600 3.000 GTX C2 CA2 CB2 109.470 3.000 GTX HA2 CA2 N2 108.550 3.000 GTX HA2 CA2 CB2 108.340 3.000 GTX N2 CA2 CB2 110.000 3.000 GTX CA2 N2 HN2 118.500 3.000 GTX CA2 N2 CD1 121.500 3.000 GTX HN2 N2 CD1 120.000 3.000 GTX N2 CD1 OE1 123.000 3.000 GTX N2 CD1 CG1 116.500 3.000 GTX OE1 CD1 CG1 120.500 3.000 GTX CD1 CG1 HG11 109.470 3.000 GTX CD1 CG1 HG12 109.470 3.000 GTX CD1 CG1 CB1 109.470 3.000 GTX HG11 CG1 HG12 107.900 3.000 GTX HG11 CG1 CB1 109.470 3.000 GTX HG12 CG1 CB1 109.470 3.000 GTX CG1 CB1 HB11 109.470 3.000 GTX CG1 CB1 HB12 109.470 3.000 GTX CG1 CB1 CA1 111.000 3.000 GTX HB11 CB1 HB12 107.900 3.000 GTX HB11 CB1 CA1 109.470 3.000 GTX HB12 CB1 CA1 109.470 3.000 GTX CB1 CA1 HA1 108.340 3.000 GTX CB1 CA1 C1 109.470 3.000 GTX CB1 CA1 N1 109.470 3.000 GTX HA1 CA1 C1 108.810 3.000 GTX HA1 CA1 N1 109.470 3.000 GTX C1 CA1 N1 109.470 3.000 GTX CA1 C1 O12 120.000 3.000 GTX CA1 C1 O11 120.500 3.000 GTX O12 C1 O11 119.000 3.000 GTX C1 O12 HO2 109.470 3.000 GTX CA1 N1 HN12 120.000 3.000 GTX CA1 N1 HN11 120.000 3.000 GTX HN12 N1 HN11 120.000 3.000 GTX CA2 CB2 HB21 109.470 3.000 GTX CA2 CB2 HB22 109.470 3.000 GTX CA2 CB2 SG2 112.500 3.000 GTX HB21 CB2 HB22 107.900 3.000 GTX HB21 CB2 SG2 109.470 3.000 GTX HB22 CB2 SG2 109.470 3.000 GTX CB2 SG2 C1S 90.000 3.000 GTX SG2 C1S HS11 109.470 3.000 GTX SG2 C1S HS12 109.470 3.000 GTX SG2 C1S C2S 112.500 3.000 GTX HS11 C1S HS12 107.900 3.000 GTX HS11 C1S C2S 109.470 3.000 GTX HS12 C1S C2S 109.470 3.000 GTX C1S C2S HS21 109.470 3.000 GTX C1S C2S HS22 109.470 3.000 GTX C1S C2S C3S 111.000 3.000 GTX HS21 C2S HS22 107.900 3.000 GTX HS21 C2S C3S 109.470 3.000 GTX HS22 C2S C3S 109.470 3.000 GTX C2S C3S HS31 109.470 3.000 GTX C2S C3S HS32 109.470 3.000 GTX C2S C3S C4S 111.000 3.000 GTX HS31 C3S HS32 107.900 3.000 GTX HS31 C3S C4S 109.470 3.000 GTX HS32 C3S C4S 109.470 3.000 GTX C3S C4S HS41 109.470 3.000 GTX C3S C4S HS42 109.470 3.000 GTX C3S C4S C5S 111.000 3.000 GTX HS41 C4S HS42 107.900 3.000 GTX HS41 C4S C5S 109.470 3.000 GTX HS42 C4S C5S 109.470 3.000 GTX C4S C5S HS51 109.470 3.000 GTX C4S C5S HS52 109.470 3.000 GTX C4S C5S C6S 111.000 3.000 GTX HS51 C5S HS52 107.900 3.000 GTX HS51 C5S C6S 109.470 3.000 GTX HS52 C5S C6S 109.470 3.000 GTX C5S C6S HS63 109.470 3.000 GTX C5S C6S HS62 109.470 3.000 GTX C5S C6S HS61 109.470 3.000 GTX HS63 C6S HS62 109.470 3.000 GTX HS63 C6S HS61 109.470 3.000 GTX HS62 C6S HS61 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 GTX var_1 O31 C3 O32 HO3 0.000 20.000 1 GTX var_2 O31 C3 CA3 N3 -3.183 20.000 3 GTX var_3 C3 CA3 N3 C2 128.633 20.000 3 GTX CONST_1 CA3 N3 C2 CA2 180.000 0.000 0 GTX var_4 N3 C2 CA2 CB2 -110.152 20.000 3 GTX var_5 C2 CA2 N2 CD1 -107.930 20.000 3 GTX CONST_2 CA2 N2 CD1 CG1 180.000 0.000 0 GTX var_6 N2 CD1 CG1 CB1 175.563 20.000 3 GTX var_7 CD1 CG1 CB1 CA1 155.025 20.000 3 GTX var_8 CG1 CB1 CA1 N1 -165.612 20.000 3 GTX var_9 CB1 CA1 C1 O11 -94.971 20.000 3 GTX var_10 CA1 C1 O12 HO2 0.000 20.000 1 GTX var_11 CB1 CA1 N1 HN11 55.759 20.000 1 GTX var_12 C2 CA2 CB2 SG2 69.556 20.000 3 GTX var_13 CA2 CB2 SG2 C1S 147.191 20.000 3 GTX var_14 CB2 SG2 C1S C2S 126.373 20.000 3 GTX var_15 SG2 C1S C2S C3S 167.814 20.000 3 GTX var_16 C1S C2S C3S C4S 177.812 20.000 3 GTX var_17 C2S C3S C4S C5S 177.226 20.000 3 GTX var_18 C3S C4S C5S C6S 173.731 20.000 3 GTX var_19 C4S C5S C6S HS61 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 GTX plan-1 C1 0.020 GTX plan-1 CA1 0.020 GTX plan-1 O11 0.020 GTX plan-1 O12 0.020 GTX plan-2 CD1 0.020 GTX plan-2 CG1 0.020 GTX plan-2 OE1 0.020 GTX plan-2 N2 0.020 GTX plan-3 C2 0.020 GTX plan-3 CA2 0.020 GTX plan-3 O2 0.020 GTX plan-3 N3 0.020 GTX plan-4 C3 0.020 GTX plan-4 CA3 0.020 GTX plan-4 O31 0.020 GTX plan-4 O32 0.020 # ------------------------------------------------------