# GEN: Generated by grade2 version 1.2.0
# GEN: from PDB_chemical_components_definition_file ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/9/96U/96U.cif
# GEN: using RDKit 2021.03.4
# GEN: ((DatabaseID PDB-96U))
#
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
#
data_comp_list
#
_chem_comp.id                      96U
_chem_comp.three_letter_code       96U
_chem_comp.name                    2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
_chem_comp.group                   .
_chem_comp.number_atoms_all        28
_chem_comp.number_atoms_nh         18
_chem_comp.desc_level              .

#
data_comp_96U
#
loop_
_chem_comp_atom.comp_id              
_chem_comp_atom.atom_id              
_chem_comp_atom.type_symbol          
_chem_comp_atom.type_energy          
_chem_comp_atom.partial_charge       
_chem_comp_atom.charge               
_chem_comp_atom.x                    
_chem_comp_atom.y                    
_chem_comp_atom.z                    
96U  C1 C CR16 -0.008 0 -0.163  1.726 -0.039
96U  C2 C  CR6  0.120 0 -1.277  2.492 -0.268
96U  C3 C CR16  0.024 0 -2.507  1.909 -0.543
96U  C4 C  CR6  0.145 0 -2.620  0.548 -0.605
96U  C5 C CR66  0.117 0 -1.486 -0.283 -0.376
96U  C6 C CR66  0.032 0 -0.223  0.308 -0.104
96U  C7 C  CR6  0.060 0  0.864 -0.594  0.145
96U  C8 C CR16  0.005 0  0.605 -1.961  0.158
96U  C9 C  CR6  0.126 0 -0.668 -2.455 -0.112
96U N10 N NRD6 -0.227 0 -1.684 -1.634 -0.368
96U O11 O  OH1 -0.506 0 -3.839  0.008 -0.897
96U N12 N  NH2 -0.384 0 -0.908 -3.781 -0.122
96U O13 O  OH1 -0.508 0 -1.185  3.855 -0.229
96U N14 N  NR5 -0.305 0  2.200 -0.173  0.427
96U C15 C CR15  0.029 0  3.199 -0.941  0.995
96U C16 C CR15  0.045 0  4.340 -0.225  0.872
96U N17 N NRD5 -0.245 0  4.097  0.972  0.244
96U C18 C CR15  0.099 0  2.808  0.967 -0.009
96U  H1 H HCR6  0.067 0  0.718  2.263  0.281
96U  H2 H HCR6  0.070 0 -3.399  2.502 -0.714
96U  H3 H HCR6  0.068 0  1.375 -2.694  0.367
96U  H4 H HOH1  0.293 0 -3.700 -0.955 -0.896
96U  H5 H HNH2  0.158 0 -0.179 -4.467  0.065
96U  H6 H HNH2  0.158 0 -1.859 -4.084 -0.325
96U  H7 H HOH1  0.293 0 -2.053  4.255 -0.411
96U  H8 H HCR5  0.084 0  3.026 -1.910  1.441
96U  H9 H HCR5  0.086 0  5.333 -0.497  1.199
96U H10 H HCR5  0.105 0  2.316  1.739 -0.575
#
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.aromatic                            
_chem_comp_bond.value_dist_nucleus                  
_chem_comp_bond.value_dist_nucleus_esd              
_chem_comp_bond.value_dist                          
_chem_comp_bond.value_dist_esd                      
_chem_comp_bond.source_value_dist_nucleus           
_chem_comp_bond.source_value_dist_nucleus_esd       
_chem_comp_bond.source_value_dist                   
_chem_comp_bond.source_value_dist_esd               
96U N12  C9 single n 1.347 0.016 1.347 0.016  Mogul_mean_284_hits     Mogul_sd  Mogul_mean_284_hits Mogul_sd
96U  C9  C8 double y 1.392 0.013 1.392 0.013  Mogul_mean_106_hits     Mogul_sd  Mogul_mean_106_hits Mogul_sd
96U  C9 N10 single y 1.331 0.007 1.331 0.007   Mogul_mean_25_hits     Mogul_sd   Mogul_mean_25_hits Mogul_sd
96U  C8  C7 single y 1.384 0.021 1.384 0.021   Mogul_mean_39_hits     Mogul_sd   Mogul_mean_39_hits Mogul_sd
96U C15 C16 double y 1.353 0.011 1.353 0.011 Mogul_mean_1059_hits     Mogul_sd Mogul_mean_1059_hits Mogul_sd
96U C15 N14 single y 1.382 0.013 1.382 0.013  Mogul_mean_501_hits     Mogul_sd  Mogul_mean_501_hits Mogul_sd
96U C16 N17 single y 1.373 0.013 1.373 0.013  Mogul_mean_452_hits     Mogul_sd  Mogul_mean_452_hits Mogul_sd
96U N10  C5 double y 1.365 0.013 1.365 0.013  Mogul_mean_594_hits     Mogul_sd  Mogul_mean_594_hits Mogul_sd
96U N14  C7 single n 1.388 0.030 1.388 0.030  MMFF94s_equilibrium      default  MMFF94s_equilibrium  default
96U N14 C18 single y 1.363 0.009 1.363 0.009  Mogul_mean_183_hits     Mogul_sd  Mogul_mean_183_hits Mogul_sd
96U  C7  C6 double y 1.427 0.013 1.427 0.013  Mogul_mean_272_hits     Mogul_sd  Mogul_mean_272_hits Mogul_sd
96U N17 C18 double y 1.314 0.010 1.314 0.010  Mogul_mean_871_hits     Mogul_sd  Mogul_mean_871_hits Mogul_sd
96U  C5  C6 single y 1.422 0.011 1.422 0.011  Mogul_mean_437_hits     Mogul_sd  Mogul_mean_437_hits Mogul_sd
96U  C5  C4 single y 1.422 0.013 1.422 0.013  Mogul_mean_118_hits     Mogul_sd  Mogul_mean_118_hits Mogul_sd
96U  C6  C1 single y 1.418 0.014 1.418 0.014 Mogul_mean_1851_hits     Mogul_sd Mogul_mean_1851_hits Mogul_sd
96U O11  C4 single n 1.359 0.016 1.359 0.016  Mogul_mean_412_hits     Mogul_sd  Mogul_mean_412_hits Mogul_sd
96U  C4  C3 double y 1.367 0.010 1.367 0.010   Mogul_mean_78_hits     Mogul_sd   Mogul_mean_78_hits Mogul_sd
96U  C1  C2 double y 1.370 0.011 1.370 0.011  Mogul_mean_120_hits     Mogul_sd  Mogul_mean_120_hits Mogul_sd
96U  C3  C2 single y 1.387 0.009 1.387 0.009 Mogul_mean_3192_hits     Mogul_sd Mogul_mean_3192_hits Mogul_sd
96U  C2 O13 single n 1.365 0.013 1.365 0.013 Mogul_mean_3485_hits     Mogul_sd Mogul_mean_3485_hits Mogul_sd
96U  C1  H1 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96U  C3  H2 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96U  C8  H3 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96U O11  H4 single n 0.973 0.020 0.850 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96U N12  H5 single n 1.018 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96U N12  H6 single n 1.018 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96U O13  H7 single n 0.973 0.020 0.850 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96U C15  H8 single n 1.080 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96U C16  H9 single n 1.080 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96U C18 H10 single n 1.080 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
#
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              
_chem_comp_angle.source_value_angle           
_chem_comp_angle.source_value_angle_esd       
96U  C6  C1  C2 120.7 0.6       Mogul_mean_37_hits Mogul_sd
96U  C6  C1  H1 121.6 3.0 MMFF94s_optimised_coords  default
96U  C2  C1  H1 116.7 3.0 MMFF94s_optimised_coords  default
96U  C1  C2  C3 120.7 0.8     Mogul_mean_1035_hits Mogul_sd
96U  C1  C2 O13 121.5 2.3      Mogul_mean_120_hits Mogul_sd
96U  C3  C2 O13 119.8 2.5     Mogul_mean_3194_hits Mogul_sd
96U  C4  C3  C2 119.7 0.6      Mogul_mean_486_hits Mogul_sd
96U  C4  C3  H2 119.7 3.0 MMFF94s_optimised_coords  default
96U  C2  C3  H2 122.3 3.0 MMFF94s_optimised_coords  default
96U  C5  C4 O11 119.4 2.0      Mogul_mean_118_hits Mogul_sd
96U  C5  C4  C3 120.2 0.9      Mogul_mean_118_hits Mogul_sd
96U O11  C4  C3 121.3 2.9       Mogul_mean_78_hits Mogul_sd
96U N10  C5  C6 122.7 0.9      Mogul_mean_192_hits Mogul_sd
96U N10  C5  C4 117.3 0.9       Mogul_mean_78_hits Mogul_sd
96U  C6  C5  C4 119.6 0.5       Mogul_mean_32_hits Mogul_sd
96U  C7  C6  C5 117.3 1.0       Mogul_mean_13_hits Mogul_sd
96U  C7  C6  C1 127.2 3.0 MMFF94s_optimised_coords  default
96U  C5  C6  C1 118.5 1.2       Mogul_mean_42_hits Mogul_sd
96U  C8  C7 N14 119.1 1.6       Mogul_mean_21_hits Mogul_sd
96U  C8  C7  C6 120.3 1.4       Mogul_mean_18_hits Mogul_sd
96U N14  C7  C6 123.0 3.0 MMFF94s_optimised_coords  default
96U  C9  C8  C7 119.2 3.0 MMFF94s_optimised_coords  default
96U  C9  C8  H3 118.6 3.0 MMFF94s_optimised_coords  default
96U  C7  C8  H3 122.1 3.0 MMFF94s_optimised_coords  default
96U N12  C9  C8 122.0 1.2      Mogul_mean_106_hits Mogul_sd
96U N12  C9 N10 118.2 0.5       Mogul_mean_25_hits Mogul_sd
96U  C8  C9 N10 121.7 1.0       Mogul_mean_89_hits Mogul_sd
96U  C9 N10  C5 118.9 3.0 MMFF94s_optimised_coords  default
96U  C4 O11  H4 103.8 3.0 MMFF94s_optimised_coords  default
96U  C9 N12  H5 119.0 3.0 MMFF94s_optimised_coords  default
96U  C9 N12  H6 113.9 3.0 MMFF94s_optimised_coords  default
96U  H5 N12  H6 117.2 3.0 MMFF94s_optimised_coords  default
96U  C2 O13  H7 108.9 3.0 MMFF94s_optimised_coords  default
96U C15 N14  C7 126.6 3.0 MMFF94s_optimised_coords  default
96U C15 N14 C18 106.1 0.5       Mogul_mean_93_hits Mogul_sd
96U  C7 N14 C18 126.6 1.3       Mogul_mean_16_hits Mogul_sd
96U C16 C15 N14 106.1 0.8       Mogul_mean_93_hits Mogul_sd
96U C16 C15  H8 130.9 3.0 MMFF94s_optimised_coords  default
96U N14 C15  H8 122.8 3.0 MMFF94s_optimised_coords  default
96U C15 C16 N17 110.6 0.8      Mogul_mean_430_hits Mogul_sd
96U C15 C16  H9 127.9 3.0 MMFF94s_optimised_coords  default
96U N17 C16  H9 121.4 3.0 MMFF94s_optimised_coords  default
96U C16 N17 C18 104.8 0.8      Mogul_mean_430_hits Mogul_sd
96U N14 C18 N17 112.2 0.8       Mogul_mean_93_hits Mogul_sd
96U N14 C18 H10 123.0 3.0 MMFF94s_optimised_coords  default
96U N17 C18 H10 124.2 3.0 MMFF94s_optimised_coords  default
#
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       
_chem_comp_plane_atom.source         
96U  atom-C1  C6  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C1  C1  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C1  C2  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C1  H1  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C2  C1  0.02               Mogul_sum_angles_362
96U  atom-C2  C2  0.02               Mogul_sum_angles_362
96U  atom-C2  C3  0.02               Mogul_sum_angles_362
96U  atom-C2 O13  0.02               Mogul_sum_angles_362
96U  atom-C3  C4  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C3  C3  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C3  C2  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C3  H2  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C4  C5  0.02               Mogul_sum_angles_361
96U  atom-C4  C4  0.02               Mogul_sum_angles_361
96U  atom-C4 O11  0.02               Mogul_sum_angles_361
96U  atom-C4  C3  0.02               Mogul_sum_angles_361
96U  atom-C5 N10  0.02               Mogul_sum_angles_360
96U  atom-C5  C5  0.02               Mogul_sum_angles_360
96U  atom-C5  C6  0.02               Mogul_sum_angles_360
96U  atom-C5  C4  0.02               Mogul_sum_angles_360
96U  atom-C6  C7  0.02       MMFF_out_of_plane_koop_0.035
96U  atom-C6  C6  0.02       MMFF_out_of_plane_koop_0.035
96U  atom-C6  C5  0.02       MMFF_out_of_plane_koop_0.035
96U  atom-C6  C1  0.02       MMFF_out_of_plane_koop_0.035
96U  atom-C7  C8  0.02       MMFF_out_of_plane_koop_0.035
96U  atom-C7  C7  0.02       MMFF_out_of_plane_koop_0.035
96U  atom-C7 N14  0.02       MMFF_out_of_plane_koop_0.035
96U  atom-C7  C6  0.02       MMFF_out_of_plane_koop_0.035
96U  atom-C8  C9  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C8  C8  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C8  C7  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C8  H3  0.02       MMFF_out_of_plane_koop_0.015
96U  atom-C9 N12  0.02               Mogul_sum_angles_362
96U  atom-C9  C9  0.02               Mogul_sum_angles_362
96U  atom-C9  C8  0.02               Mogul_sum_angles_362
96U  atom-C9 N10  0.02               Mogul_sum_angles_362
96U atom-N12  C9  0.02        MMFF_out_of_plane_koop_0.03
96U atom-N12 N12  0.02        MMFF_out_of_plane_koop_0.03
96U atom-N12  H5  0.02        MMFF_out_of_plane_koop_0.03
96U atom-N12  H6  0.02        MMFF_out_of_plane_koop_0.03
96U atom-N14 C15  0.02        MMFF_out_of_plane_koop_0.02
96U atom-N14 N14  0.02        MMFF_out_of_plane_koop_0.02
96U atom-N14  C7  0.02        MMFF_out_of_plane_koop_0.02
96U atom-N14 C18  0.02        MMFF_out_of_plane_koop_0.02
96U atom-C15 C16  0.02       MMFF_out_of_plane_koop_0.019
96U atom-C15 C15  0.02       MMFF_out_of_plane_koop_0.019
96U atom-C15 N14  0.02       MMFF_out_of_plane_koop_0.019
96U atom-C15  H8  0.02       MMFF_out_of_plane_koop_0.019
96U atom-C16 C15  0.02       MMFF_out_of_plane_koop_0.043
96U atom-C16 C16  0.02       MMFF_out_of_plane_koop_0.043
96U atom-C16 N17  0.02       MMFF_out_of_plane_koop_0.043
96U atom-C16  H9  0.02       MMFF_out_of_plane_koop_0.043
96U atom-C18 N14  0.02       MMFF_out_of_plane_koop_0.068
96U atom-C18 C18  0.02       MMFF_out_of_plane_koop_0.068
96U atom-C18 N17  0.02       MMFF_out_of_plane_koop_0.068
96U atom-C18 H10  0.02       MMFF_out_of_plane_koop_0.068
96U   ring6A  C1 0.009 Mogul+_ring_tors_rmsd_1.7_101_hits
96U   ring6A  C2 0.009 Mogul+_ring_tors_rmsd_1.7_101_hits
96U   ring6A  C3 0.009 Mogul+_ring_tors_rmsd_1.7_101_hits
96U   ring6A  C4 0.009 Mogul+_ring_tors_rmsd_1.7_101_hits
96U   ring6A  C5 0.009 Mogul+_ring_tors_rmsd_1.7_101_hits
96U   ring6A  C6 0.009 Mogul+_ring_tors_rmsd_1.7_101_hits
96U   ring6B  C8  0.01  Mogul+_ring_tors_rmsd_1.8_24_hits
96U   ring6B  C7  0.01  Mogul+_ring_tors_rmsd_1.8_24_hits
96U   ring6B  C6  0.01  Mogul+_ring_tors_rmsd_1.8_24_hits
96U   ring6B  C5  0.01  Mogul+_ring_tors_rmsd_1.8_24_hits
96U   ring6B N10  0.01  Mogul+_ring_tors_rmsd_1.8_24_hits
96U   ring6B  C9  0.01  Mogul+_ring_tors_rmsd_1.8_24_hits
96U   ring5A C15 0.005 Mogul+_ring_tors_rmsd_0.5_138_hits
96U   ring5A C16 0.005 Mogul+_ring_tors_rmsd_0.5_138_hits
96U   ring5A N17 0.005 Mogul+_ring_tors_rmsd_0.5_138_hits
96U   ring5A C18 0.005 Mogul+_ring_tors_rmsd_0.5_138_hits
96U   ring5A N14 0.005 Mogul+_ring_tors_rmsd_0.5_138_hits
96U 2fold-17  H5  0.02     MMFF94s_2fold_torsion_V2_2.542
96U 2fold-17 N12  0.02     MMFF94s_2fold_torsion_V2_2.542
96U 2fold-17  C9  0.02     MMFF94s_2fold_torsion_V2_2.542
96U 2fold-17  C8  0.02     MMFF94s_2fold_torsion_V2_2.542
96U 2fold-18 C15  0.02       MMFF94s_2fold_torsion_V2_6.0
96U 2fold-18 N14  0.02       MMFF94s_2fold_torsion_V2_6.0
96U 2fold-18  C7  0.02       MMFF94s_2fold_torsion_V2_6.0
96U 2fold-18  C8  0.02       MMFF94s_2fold_torsion_V2_6.0
96U 2fold-19  H4  0.02     MMFF94s_2fold_torsion_V2_2.801
96U 2fold-19 O11  0.02     MMFF94s_2fold_torsion_V2_2.801
96U 2fold-19  C4  0.02     MMFF94s_2fold_torsion_V2_2.801
96U 2fold-19  C5  0.02     MMFF94s_2fold_torsion_V2_2.801
96U 2fold-20  C1  0.02     MMFF94s_2fold_torsion_V2_2.801
96U 2fold-20  C2  0.02     MMFF94s_2fold_torsion_V2_2.801
96U 2fold-20 O13  0.02     MMFF94s_2fold_torsion_V2_2.801
96U 2fold-20  H7  0.02     MMFF94s_2fold_torsion_V2_2.801
#
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                
_chem_comp_tor.source                
96U CONST_ring6A-1  C1  C2  C3  C4   0.0 1000000.0 0                    planar_ring
96U CONST_ring6A-2  C2  C3  C4  C5   0.0 1000000.0 0                    planar_ring
96U CONST_ring6A-3  C3  C4  C5  C6   0.0 1000000.0 0                    planar_ring
96U CONST_ring6A-4  C4  C5  C6  C1   0.0 1000000.0 0                    planar_ring
96U CONST_ring6A-5  C5  C6  C1  C2   0.0 1000000.0 0                    planar_ring
96U CONST_ring6A-6  C6  C1  C2  C3   0.0 1000000.0 0                    planar_ring
96U CONST_ring6B-1  C8  C7  C6  C5   0.0 1000000.0 0                    planar_ring
96U CONST_ring6B-3  C6  C5 N10  C9   0.0 1000000.0 0                    planar_ring
96U CONST_ring6B-4  C5 N10  C9  C8   0.0 1000000.0 0                    planar_ring
96U CONST_ring6B-5 N10  C9  C8  C7   0.0 1000000.0 0                    planar_ring
96U CONST_ring6B-6  C9  C8  C7  C6   0.0 1000000.0 0                    planar_ring
96U CONST_ring5A-1 C15 C16 N17 C18   0.0 1000000.0 0                    planar_ring
96U CONST_ring5A-2 C16 N17 C18 N14   0.0 1000000.0 0                    planar_ring
96U CONST_ring5A-3 N17 C18 N14 C15   0.0 1000000.0 0                    planar_ring
96U CONST_ring5A-4 C18 N14 C15 C16   0.0 1000000.0 0                    planar_ring
96U CONST_ring5A-5 N14 C15 C16 N17   0.0 1000000.0 0                    planar_ring
96U       2fold-17  H5 N12  C9  C8 180.0 1000000.0 2 MMFF94s_2fold_torsion_V2_2.542
96U       2fold-18 C15 N14  C7  C8 180.0 1000000.0 2   MMFF94s_2fold_torsion_V2_6.0
96U       2fold-19  H4 O11  C4  C5 180.0 1000000.0 2 MMFF94s_2fold_torsion_V2_2.801
96U       2fold-20  C1  C2 O13  H7 180.0 1000000.0 2 MMFF94s_2fold_torsion_V2_2.801
#
loop_
_pdbx_chem_comp_descriptor.comp_id               
_pdbx_chem_comp_descriptor.type                  
_pdbx_chem_comp_descriptor.program               
_pdbx_chem_comp_descriptor.program_version       
_pdbx_chem_comp_descriptor.descriptor            
96U           SMILES "RDKit (grade2)" 2021.03.4                                                                  Nc1cc(-n2ccnc2)c2cc(O)cc(O)c2n1
96U SMILES_CANONICAL "RDKit (grade2)" 2021.03.4                                                                  Nc1cc(-n2ccnc2)c2cc(O)cc(O)c2n1
96U            InChI "RDKit (grade2)" 2021.03.4 InChI=1S/C12H10N4O2/c13-11-5-9(16-2-1-14-6-16)8-3-7(17)4-10(18)12(8)15-11/h1-6,17-18H,(H2,13,15)
96U         InChIKey "RDKit (grade2)" 2021.03.4                                                                      ORPCIQGKZXBLNN-UHFFFAOYSA-N
#
_gphl_chem_comp_info.comp_id                                            96U
_gphl_chem_comp_info.grade2_version                                     1.2.0
_gphl_chem_comp_info.grade2_date                                        2022-03-31
_gphl_chem_comp_info.rdkit_version                                      2021.03.4
_gphl_chem_comp_info.input_from                                         PDB_chemical_components_definition_file
_gphl_chem_comp_info.input_data                                         ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/9/96U/96U.cif
_gphl_chem_comp_info.input_inchi                                        InChI=1S/C12H10N4O2/c13-11-5-9(16-2-1-14-6-16)8-3-7(17)4-10(18)12(8)15-11/h1-6,17-18H,(H2,13,15)
_gphl_chem_comp_info.input_inchikey                                     ORPCIQGKZXBLNN-UHFFFAOYSA-N
_gphl_chem_comp_info.input_inchi_match                                  y
_gphl_chem_comp_info.database                                           PDB
_gphl_chem_comp_info.database_id                                        96U
_gphl_chem_comp_info.rdkit_sanitization_problem                         .
_gphl_chem_comp_info.partial_charges_source                             "RDKit Gasteiger"
_gphl_chem_comp_info.force_field                                        MMFF94s
_gphl_chem_comp_info.initial_energy                                     29.62611
_gphl_chem_comp_info.final_energy                                       -2.93593
_gphl_chem_comp_info.mogul_version                                      2022.1.0
_gphl_chem_comp_info.mogul_data_libraries                               "as543be_ASER, Mar22_ASER"
_gphl_chem_comp_info.csd_version                                        543
_gphl_chem_comp_info.csd_python_api                                     3.0.11
_gphl_chem_comp_info.coordinates_source                                 "gelly from MMFF94s_optimised"
_gphl_chem_comp_info.geometry_optimize_program                          gelly
_gphl_chem_comp_info.geometry_optimize_steps                            158
_gphl_chem_comp_info.geometry_optimize_initial_function                 624.844
_gphl_chem_comp_info.geometry_optimize_final_function                   129.483
_gphl_chem_comp_info.geometry_optimize_initial_rms_gradient             701.082
_gphl_chem_comp_info.geometry_optimize_final_rms_gradient               0.0425818
_gphl_chem_comp_info.geometry_optimize_initial_rms_bond_deviation       0.0151653
_gphl_chem_comp_info.geometry_optimize_final_rms_bond_deviation         0.00423491
_gphl_chem_comp_info.elapsed_seconds                                    17

#
loop_
_gphl_check_inchikey_pdb_ccd.comp_id       
_gphl_check_inchikey_pdb_ccd.text          
_gphl_check_inchikey_pdb_ccd.ordinal       
96U                                              "CHECK: Exact match to PDB chemical component(s):" 1
96U 'CHECK:   96U https://www.rcsb.org/ligand/96U "2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol"' 2
#
