# GEN: Generated by grade2 version 1.2.0
# GEN: from PDB_chemical_components_definition_file ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/9/96X/96X.cif
# GEN: using RDKit 2021.03.4
# GEN: ((DatabaseID PDB-96X))
#
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
#
data_comp_list
#
_chem_comp.id                      96X
_chem_comp.three_letter_code       96X
_chem_comp.name                    N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
_chem_comp.group                   .
_chem_comp.number_atoms_all        35
_chem_comp.number_atoms_nh         21
_chem_comp.desc_level              .

#
data_comp_96X
#
loop_
_chem_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                    
96X  C1 C CR16 -0.052 0  1.497 -1.914  0.471
96X  C2 C CR16 -0.058 0  1.251 -3.161 -0.029
96X  C3 C CR16 -0.018 0  0.003 -3.497 -0.530
96X  C4 C  CR6  0.141 0 -1.017 -2.577 -0.535
96X  C5 C CR66  0.115 0 -0.793 -1.266 -0.020
96X  C6 C CR66  0.009 0  0.482 -0.923  0.492
96X  C7 C  CR6 -0.015 0  0.682  0.391  1.000
96X  C8 C CR16 -0.014 0 -0.389  1.252  0.959
96X  C9 C  CR6  0.133 0 -1.617  0.833  0.435
96X N10 N NRD6 -0.227 0 -1.835 -0.382 -0.044
96X O11 O  OH1 -0.506 0 -2.235 -2.936 -1.034
96X N12 N  NH1 -0.311 0 -2.723  1.696  0.385
96X C13 C  CH2  0.049 0  2.018  0.819  1.562
96X N14 N  NR5 -0.333 0  3.021  1.002  0.502
96X C15 C CR15  0.095 0  2.928  1.822 -0.564
96X N16 N NRD5 -0.245 0  3.993  1.760 -1.333
96X C17 C CR15  0.045 0  4.814  0.845 -0.722
96X C18 C CR15  0.024 0  4.236  0.370  0.405
96X C19 C    C  0.222 0 -3.971  1.444 -0.088
96X O20 O    O -0.275 0 -4.308  0.361 -0.560
96X C21 C  CH3  0.015 0 -4.926  2.597  0.007
96X  H1 H HCR6  0.063 0  2.498 -1.733  0.844
96X  H2 H HCR6  0.062 0  2.042 -3.903 -0.035
96X  H3 H HCR6  0.066 0 -0.177 -4.491 -0.923
96X  H4 H HCR6  0.067 0 -0.280  2.263  1.334
96X  H5 H HOH1  0.293 0 -2.798 -2.147 -0.942
96X  H6 H HNH1  0.171 0 -2.565  2.630  0.751
96X  H7 H HCH2  0.055 0  1.907  1.769  2.091
96X  H8 H HCH2  0.055 0  2.439  0.117  2.286
96X  H9 H HCR5  0.104 0  2.069  2.450 -0.747
96X H10 H HCR5  0.086 0  5.777  0.586 -1.136
96X H11 H HCR5  0.083 0  4.576 -0.351  1.134
96X H12 H HCH3  0.033 0 -4.539  3.452 -0.552
96X H13 H HCH3  0.033 0 -5.894  2.312 -0.413
96X H14 H HCH3  0.033 0 -5.060  2.876  1.055
#
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               
96X C21 C19 single n 1.500 0.012 1.500 0.012 Mogul_mean_2080_hits     Mogul_sd Mogul_mean_2080_hits Mogul_sd
96X C17 C18 double y 1.353 0.011 1.353 0.011 Mogul_mean_1059_hits     Mogul_sd Mogul_mean_1059_hits Mogul_sd
96X C17 N16 single y 1.373 0.013 1.373 0.013  Mogul_mean_452_hits     Mogul_sd  Mogul_mean_452_hits Mogul_sd
96X O20 C19 double n 1.228 0.013 1.228 0.013 Mogul_mean_2080_hits     Mogul_sd Mogul_mean_2080_hits Mogul_sd
96X C19 N12 single n 1.355 0.013 1.355 0.013  Mogul_mean_730_hits     Mogul_sd  Mogul_mean_730_hits Mogul_sd
96X C18 N14 single y 1.374 0.010 1.374 0.010  Mogul_mean_791_hits     Mogul_sd  Mogul_mean_791_hits Mogul_sd
96X N16 C15 double y 1.314 0.010 1.314 0.010  Mogul_mean_871_hits     Mogul_sd  Mogul_mean_871_hits Mogul_sd
96X N12  C9 single n 1.401 0.010 1.401 0.010  Mogul_mean_663_hits     Mogul_sd  Mogul_mean_663_hits Mogul_sd
96X N14 C15 single y 1.347 0.010 1.347 0.010  Mogul_mean_239_hits     Mogul_sd  Mogul_mean_239_hits Mogul_sd
96X N14 C13 single n 1.470 0.014 1.470 0.014  Mogul_mean_294_hits     Mogul_sd  Mogul_mean_294_hits Mogul_sd
96X  C8  C9 double y 1.395 0.012 1.395 0.012  Mogul_mean_171_hits     Mogul_sd  Mogul_mean_171_hits Mogul_sd
96X  C8  C7 single y 1.374 0.012 1.374 0.012   Mogul_mean_66_hits     Mogul_sd   Mogul_mean_66_hits Mogul_sd
96X  C9 N10 single y 1.321 0.009 1.321 0.009   Mogul_mean_76_hits     Mogul_sd   Mogul_mean_76_hits Mogul_sd
96X C13  C7 single n 1.512 0.006 1.512 0.006   Mogul_mean_74_hits     Mogul_sd   Mogul_mean_74_hits Mogul_sd
96X  C7  C6 double y 1.426 0.014 1.426 0.014  Mogul_mean_359_hits     Mogul_sd  Mogul_mean_359_hits Mogul_sd
96X N10  C5 double y 1.365 0.013 1.365 0.013  Mogul_mean_594_hits     Mogul_sd  Mogul_mean_594_hits Mogul_sd
96X  C6  C5 single y 1.422 0.011 1.422 0.011  Mogul_mean_437_hits     Mogul_sd  Mogul_mean_437_hits Mogul_sd
96X  C6  C1 single y 1.419 0.011 1.419 0.011 Mogul_mean_2709_hits     Mogul_sd Mogul_mean_2709_hits Mogul_sd
96X  C5  C4 single y 1.422 0.013 1.422 0.013  Mogul_mean_118_hits     Mogul_sd  Mogul_mean_118_hits Mogul_sd
96X O11  C4 single n 1.359 0.016 1.359 0.016  Mogul_mean_412_hits     Mogul_sd  Mogul_mean_412_hits Mogul_sd
96X  C4  C3 double y 1.371 0.017 1.371 0.017  Mogul_mean_328_hits     Mogul_sd  Mogul_mean_328_hits Mogul_sd
96X  C1  C2 double y 1.365 0.012 1.365 0.012 Mogul_mean_3202_hits     Mogul_sd Mogul_mean_3202_hits Mogul_sd
96X  C3  C2 single y 1.385 0.009 1.385 0.009 Mogul_mean_3611_hits     Mogul_sd Mogul_mean_3611_hits Mogul_sd
96X  C1  H1 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X  C2  H2 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X  C3  H3 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X  C8  H4 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X O11  H5 single n 0.973 0.020 0.850 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X N12  H6 single n 1.015 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X C13  H7 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X C13  H8 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X C15  H9 single n 1.080 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X C17 H10 single n 1.080 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X C18 H11 single n 1.080 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X C21 H12 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X C21 H13 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
96X C21 H14 single n 1.093 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       
96X  C6  C1  C2 121.0 0.8     Mogul_mean_2699_hits Mogul_sd
96X  C6  C1  H1 121.5 3.0 MMFF94s_optimised_coords  default
96X  C2  C1  H1 117.1 3.0 MMFF94s_optimised_coords  default
96X  C1  C2  C3 120.8 1.1     Mogul_mean_2329_hits Mogul_sd
96X  C1  C2  H2 120.3 3.0 MMFF94s_optimised_coords  default
96X  C3  C2  H2 119.9 3.0 MMFF94s_optimised_coords  default
96X  C4  C3  C2 120.4 0.8      Mogul_mean_218_hits Mogul_sd
96X  C4  C3  H3 120.1 3.0 MMFF94s_optimised_coords  default
96X  C2  C3  H3 121.0 3.0 MMFF94s_optimised_coords  default
96X  C5  C4 O11 119.4 2.0      Mogul_mean_118_hits Mogul_sd
96X  C5  C4  C3 120.1 0.9      Mogul_mean_110_hits Mogul_sd
96X O11  C4  C3 121.8 2.9      Mogul_mean_328_hits Mogul_sd
96X N10  C5  C6 122.7 0.9      Mogul_mean_192_hits Mogul_sd
96X N10  C5  C4 117.3 0.9       Mogul_mean_78_hits Mogul_sd
96X  C6  C5  C4 119.6 0.5       Mogul_mean_32_hits Mogul_sd
96X  C7  C6  C5 119.7 1.1       Mogul_mean_18_hits Mogul_sd
96X  C7  C6  C1 122.8 0.9      Mogul_mean_290_hits Mogul_sd
96X  C5  C6  C1 117.8 1.4      Mogul_mean_378_hits Mogul_sd
96X  C8  C7 C13 118.1 3.0 MMFF94s_optimised_coords  default
96X  C8  C7  C6 118.5 1.7       Mogul_mean_36_hits Mogul_sd
96X C13  C7  C6 120.0 1.4       Mogul_mean_52_hits Mogul_sd
96X  C9  C8  C7 119.8 3.0 MMFF94s_optimised_coords  default
96X  C9  C8  H4 120.2 3.0 MMFF94s_optimised_coords  default
96X  C7  C8  H4 120.0 3.0 MMFF94s_optimised_coords  default
96X N12  C9  C8 122.4 2.5       Mogul_mean_90_hits Mogul_sd
96X N12  C9 N10 114.0 1.6       Mogul_mean_36_hits Mogul_sd
96X  C8  C9 N10 123.2 1.2       Mogul_mean_91_hits Mogul_sd
96X  C9 N10  C5 117.5 0.6       Mogul_mean_10_hits Mogul_sd
96X  C4 O11  H5 104.3 3.0 MMFF94s_optimised_coords  default
96X C19 N12  C9 128.1 0.8       Mogul_mean_59_hits Mogul_sd
96X C19 N12  H6 118.0 3.0 MMFF94s_optimised_coords  default
96X  C9 N12  H6 117.4 3.0 MMFF94s_optimised_coords  default
96X N14 C13  C7 111.7 3.0 MMFF94s_optimised_coords  default
96X N14 C13  H7 108.2 3.0 MMFF94s_optimised_coords  default
96X N14 C13  H8 107.2 3.0 MMFF94s_optimised_coords  default
96X  C7 C13  H7 109.5 3.0 MMFF94s_optimised_coords  default
96X  C7 C13  H8 113.8 3.0 MMFF94s_optimised_coords  default
96X  H7 C13  H8 106.2 3.0 MMFF94s_optimised_coords  default
96X C18 N14 C15 106.5 0.5      Mogul_mean_192_hits Mogul_sd
96X C18 N14 C13 126.2 1.1      Mogul_mean_241_hits Mogul_sd
96X C15 N14 C13 126.5 0.9       Mogul_mean_81_hits Mogul_sd
96X N16 C15 N14 112.3 0.7      Mogul_mean_192_hits Mogul_sd
96X N16 C15  H9 125.3 3.0 MMFF94s_optimised_coords  default
96X N14 C15  H9 123.3 3.0 MMFF94s_optimised_coords  default
96X C17 N16 C15 104.8 0.8      Mogul_mean_430_hits Mogul_sd
96X C18 C17 N16 110.6 0.8      Mogul_mean_430_hits Mogul_sd
96X C18 C17 H10 127.9 3.0 MMFF94s_optimised_coords  default
96X N16 C17 H10 121.3 3.0 MMFF94s_optimised_coords  default
96X C17 C18 N14 106.1 0.6      Mogul_mean_192_hits Mogul_sd
96X C17 C18 H11 132.0 3.0 MMFF94s_optimised_coords  default
96X N14 C18 H11 123.1 3.0 MMFF94s_optimised_coords  default
96X C21 C19 O20 122.1 1.0     Mogul_mean_2080_hits Mogul_sd
96X C21 C19 N12 115.1 1.0      Mogul_mean_730_hits Mogul_sd
96X O20 C19 N12 123.1 0.9      Mogul_mean_730_hits Mogul_sd
96X C19 C21 H12 110.1 3.0 MMFF94s_optimised_coords  default
96X C19 C21 H13 109.8 3.0 MMFF94s_optimised_coords  default
96X C19 C21 H14 109.6 3.0 MMFF94s_optimised_coords  default
96X H12 C21 H13 108.7 3.0 MMFF94s_optimised_coords  default
96X H12 C21 H14 109.5 3.0 MMFF94s_optimised_coords  default
96X H13 C21 H14 109.1 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         
96X  atom-C1  C6  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C1  C1  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C1  C2  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C1  H1  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C2  C1  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C2  C2  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C2  C3  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C2  H2  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C3  C4  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C3  C3  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C3  C2  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C3  H3  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C4  C5  0.02                                                           Mogul_sum_angles_361
96X  atom-C4  C4  0.02                                                           Mogul_sum_angles_361
96X  atom-C4 O11  0.02                                                           Mogul_sum_angles_361
96X  atom-C4  C3  0.02                                                           Mogul_sum_angles_361
96X  atom-C5 N10  0.02                                                           Mogul_sum_angles_360
96X  atom-C5  C5  0.02                                                           Mogul_sum_angles_360
96X  atom-C5  C6  0.02                                                           Mogul_sum_angles_360
96X  atom-C5  C4  0.02                                                           Mogul_sum_angles_360
96X  atom-C6  C7  0.02                                                           Mogul_sum_angles_360
96X  atom-C6  C6  0.02                                                           Mogul_sum_angles_360
96X  atom-C6  C5  0.02                                                           Mogul_sum_angles_360
96X  atom-C6  C1  0.02                                                           Mogul_sum_angles_360
96X  atom-C7  C8  0.02                                                    MMFF_out_of_plane_koop_0.04
96X  atom-C7  C7  0.02                                                    MMFF_out_of_plane_koop_0.04
96X  atom-C7 C13  0.02                                                    MMFF_out_of_plane_koop_0.04
96X  atom-C7  C6  0.02                                                    MMFF_out_of_plane_koop_0.04
96X  atom-C8  C9  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C8  C8  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C8  C7  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C8  H4  0.02                                                   MMFF_out_of_plane_koop_0.015
96X  atom-C9 N12  0.02                                                           Mogul_sum_angles_360
96X  atom-C9  C9  0.02                                                           Mogul_sum_angles_360
96X  atom-C9  C8  0.02                                                           Mogul_sum_angles_360
96X  atom-C9 N10  0.02                                                           Mogul_sum_angles_360
96X atom-N12 C19  0.02                                                   MMFF_out_of_plane_koop_0.015
96X atom-N12 N12  0.02                                                   MMFF_out_of_plane_koop_0.015
96X atom-N12  C9  0.02                                                   MMFF_out_of_plane_koop_0.015
96X atom-N12  H6  0.02                                                   MMFF_out_of_plane_koop_0.015
96X atom-N14 C18  0.02                                                           Mogul_sum_angles_359
96X atom-N14 N14  0.02                                                           Mogul_sum_angles_359
96X atom-N14 C15  0.02                                                           Mogul_sum_angles_359
96X atom-N14 C13  0.02                                                           Mogul_sum_angles_359
96X atom-C15 N16  0.02                                                   MMFF_out_of_plane_koop_0.068
96X atom-C15 C15  0.02                                                   MMFF_out_of_plane_koop_0.068
96X atom-C15 N14  0.02                                                   MMFF_out_of_plane_koop_0.068
96X atom-C15  H9  0.02                                                   MMFF_out_of_plane_koop_0.068
96X atom-C17 C18  0.02                                                   MMFF_out_of_plane_koop_0.043
96X atom-C17 C17  0.02                                                   MMFF_out_of_plane_koop_0.043
96X atom-C17 N16  0.02                                                   MMFF_out_of_plane_koop_0.043
96X atom-C17 H10  0.02                                                   MMFF_out_of_plane_koop_0.043
96X atom-C18 C17  0.02                                                   MMFF_out_of_plane_koop_0.019
96X atom-C18 C18  0.02                                                   MMFF_out_of_plane_koop_0.019
96X atom-C18 N14  0.02                                                   MMFF_out_of_plane_koop_0.019
96X atom-C18 H11  0.02                                                   MMFF_out_of_plane_koop_0.019
96X atom-C19 C21  0.02                                                           Mogul_sum_angles_360
96X atom-C19 C19  0.02                                                           Mogul_sum_angles_360
96X atom-C19 O20  0.02                                                           Mogul_sum_angles_360
96X atom-C19 N12  0.02                                                           Mogul_sum_angles_360
96X   ring6A  C1 0.008                                             Mogul+_ring_tors_rmsd_1.4_210_hits
96X   ring6A  C2 0.008                                             Mogul+_ring_tors_rmsd_1.4_210_hits
96X   ring6A  C3 0.008                                             Mogul+_ring_tors_rmsd_1.4_210_hits
96X   ring6A  C4 0.008                                             Mogul+_ring_tors_rmsd_1.4_210_hits
96X   ring6A  C5 0.008                                             Mogul+_ring_tors_rmsd_1.4_210_hits
96X   ring6A  C6 0.008                                             Mogul+_ring_tors_rmsd_1.4_210_hits
96X   ring6B  C8 0.008                                              Mogul+_ring_tors_rmsd_1.6_65_hits
96X   ring6B  C7 0.008                                              Mogul+_ring_tors_rmsd_1.6_65_hits
96X   ring6B  C6 0.008                                              Mogul+_ring_tors_rmsd_1.6_65_hits
96X   ring6B  C5 0.008                                              Mogul+_ring_tors_rmsd_1.6_65_hits
96X   ring6B N10 0.008                                              Mogul+_ring_tors_rmsd_1.6_65_hits
96X   ring6B  C9 0.008                                              Mogul+_ring_tors_rmsd_1.6_65_hits
96X   ring5A C15 0.005                                             Mogul+_ring_tors_rmsd_0.5_182_hits
96X   ring5A N16 0.005                                             Mogul+_ring_tors_rmsd_0.5_182_hits
96X   ring5A C17 0.005                                             Mogul+_ring_tors_rmsd_0.5_182_hits
96X   ring5A C18 0.005                                             Mogul+_ring_tors_rmsd_0.5_182_hits
96X   ring5A N14 0.005                                             Mogul+_ring_tors_rmsd_0.5_182_hits
96X trans-18 C21  0.02 Mogul_plane_rms_out_of_plane_torsion3.7_degs_62_hits_trans_98.4%_within_10degs
96X trans-18 C19  0.02 Mogul_plane_rms_out_of_plane_torsion3.7_degs_62_hits_trans_98.4%_within_10degs
96X trans-18 N12  0.02 Mogul_plane_rms_out_of_plane_torsion3.7_degs_62_hits_trans_98.4%_within_10degs
96X trans-18  C9  0.02 Mogul_plane_rms_out_of_plane_torsion3.7_degs_62_hits_trans_98.4%_within_10degs
96X 2fold-19 C19 0.064                         Mogul_plane_rms_out_of_plane_torsion14.9_degs_425_hits
96X 2fold-19 N12 0.064                         Mogul_plane_rms_out_of_plane_torsion14.9_degs_425_hits
96X 2fold-19  C9 0.064                         Mogul_plane_rms_out_of_plane_torsion14.9_degs_425_hits
96X 2fold-19  C8 0.064                         Mogul_plane_rms_out_of_plane_torsion14.9_degs_425_hits
96X 2fold-22  H5  0.02                                                 MMFF94s_2fold_torsion_V2_2.801
96X 2fold-22 O11  0.02                                                 MMFF94s_2fold_torsion_V2_2.801
96X 2fold-22  C4  0.02                                                 MMFF94s_2fold_torsion_V2_2.801
96X 2fold-22  C5  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                
96X CONST_ring6A-1  C1  C2  C3  C4   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6A-2  C2  C3  C4  C5   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6A-3  C3  C4  C5  C6   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6A-4  C4  C5  C6  C1   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6A-5  C5  C6  C1  C2   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6A-6  C6  C1  C2  C3   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6B-1  C8  C7  C6  C5   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6B-3  C6  C5 N10  C9   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6B-4  C5 N10  C9  C8   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6B-5 N10  C9  C8  C7   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring6B-6  C9  C8  C7  C6   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring5A-1 C15 N16 C17 C18   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring5A-2 N16 C17 C18 N14   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring5A-3 C17 C18 N14 C15   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring5A-4 C18 N14 C15 N16   0.0 1000000.0  0                                                                    planar_ring
96X CONST_ring5A-5 N14 C15 N16 C17   0.0 1000000.0  0                                                                    planar_ring
96X        free-17 H12 C21 C19 N12   0.0 1000000.0 10                                                           unrestrained_default
96X       trans-18 C21 C19 N12  C9 180.0 1000000.0  1 Mogul_plane_rms_out_of_plane_torsion3.7_degs_62_hits_trans_98.4%_within_10degs
96X       2fold-19 C19 N12  C9  C8 180.0 1000000.0  2                         Mogul_plane_rms_out_of_plane_torsion14.9_degs_425_hits
96X        free-20 C18 N14 C13  C7   0.0 1000000.0 10                                                           unrestrained_default
96X        free-21 N14 C13  C7  C8   0.0 1000000.0 10                                                           unrestrained_default
96X       2fold-22  H5 O11  C4  C5 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            
96X           SMILES "RDKit (grade2)" 2021.03.4                                                                                  CC(=O)Nc1cc(Cn2ccnc2)c2cccc(O)c2n1
96X SMILES_CANONICAL "RDKit (grade2)" 2021.03.4                                                                                  CC(=O)Nc1cc(Cn2ccnc2)c2cccc(O)c2n1
96X            InChI "RDKit (grade2)" 2021.03.4 InChI=1S/C15H14N4O2/c1-10(20)17-14-7-11(8-19-6-5-16-9-19)12-3-2-4-13(21)15(12)18-14/h2-7,9,21H,8H2,1H3,(H,17,18,20)
96X         InChIKey "RDKit (grade2)" 2021.03.4                                                                                         IZQWAALUGBLUAZ-UHFFFAOYSA-N
#
_gphl_chem_comp_info.comp_id                                            96X
_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_v2/9/96X/96X.cif
_gphl_chem_comp_info.input_inchi                                        InChI=1S/C15H14N4O2/c1-10(20)17-14-7-11(8-19-6-5-16-9-19)12-3-2-4-13(21)15(12)18-14/h2-7,9,21H,8H2,1H3,(H,17,18,20)
_gphl_chem_comp_info.input_inchikey                                     IZQWAALUGBLUAZ-UHFFFAOYSA-N
_gphl_chem_comp_info.input_inchi_match                                  y
_gphl_chem_comp_info.database                                           PDB
_gphl_chem_comp_info.database_id                                        96X
_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                                     47.69813
_gphl_chem_comp_info.final_energy                                       9.54622
_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                            1166
_gphl_chem_comp_info.geometry_optimize_initial_function                 429.141
_gphl_chem_comp_info.geometry_optimize_final_function                   55.0709
_gphl_chem_comp_info.geometry_optimize_initial_rms_gradient             778.431
_gphl_chem_comp_info.geometry_optimize_final_rms_gradient               0.0489828
_gphl_chem_comp_info.geometry_optimize_initial_rms_bond_deviation       0.0158877
_gphl_chem_comp_info.geometry_optimize_final_rms_bond_deviation         0.00223101
_gphl_chem_comp_info.elapsed_seconds                                    46

#
loop_
_gphl_check_inchikey_pdb_ccd.comp_id       
_gphl_check_inchikey_pdb_ccd.text          
_gphl_check_inchikey_pdb_ccd.ordinal       
96X                                                                "CHECK: Exact match to PDB chemical component(s):" 1
96X 'CHECK:   96X https://www.rcsb.org/ligand/96X "N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide"' 2
#
