# GEN: Generated by grade2 version 1.7.0rc1
# GEN: from PDB_chemical_components_definition_file B96.cif
# GEN: using RDKit 2023.09.6
# GEN: ((DatabaseID PDB-B96))
#
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
#
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              
_chem_comp.type                    
B96 B96 "1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA (CHARGED)" NON-POLYMER 77 39 . NON-POLYMER
#
data_comp_B96
#
loop_
_chem_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.pdbx_stereo_config       
_chem_comp_atom.x                        
_chem_comp_atom.y                        
_chem_comp_atom.z                        
B96   C1 C    C  0.324 0 N -1.024 -0.468   1.551
B96   O1 O    O -0.248 0 N -1.454  0.672   1.393
B96   N2 N  NH1 -0.307 0 N -0.532 -1.243   0.532
B96   C3 C  CR6  0.050 0 N -0.446 -0.855  -0.821
B96   C4 C CR66  0.009 0 N  0.778 -0.274  -1.284
B96   C5 C CR66  0.026 0 N  0.876  0.123  -2.650
B96   C6 C  CR6  0.127 0 N -0.248 -0.074  -3.502
B96  C31 C CR16 -0.052 0 N  1.906 -0.073  -0.445
B96  C32 C CR16 -0.062 0 N  3.055  0.485  -0.928
B96  C33 C CR16 -0.061 0 N  3.149  0.869  -2.251
B96  C34 C CR16 -0.051 0 N  2.094  0.698  -3.101
B96   C7 C CR16 -0.017 0 N -1.408 -0.637  -3.015
B96   C8 C CR16 -0.034 0 N -1.502 -1.023  -1.689
B96   N9 N  NH1 -0.292 0 N -1.011 -1.059   2.810
B96  C10 C  CR5  0.138 0 N -1.474 -0.414   3.952
B96  C14 C CR15  0.005 0 N -2.720  0.000   4.330
B96  C13 C  CR5  0.070 0 N -2.552  0.592   5.595
B96  N12 N NRD5 -0.170 0 N -1.282  0.554   5.990
B96  N11 N  NR5 -0.217 0 N -0.618 -0.077   4.954
B96  C15 C  CR6  0.067 0 N  0.792 -0.280   5.064
B96  C17 C  CH3 -0.054 0 N -3.689  0.448   7.810
B96  C18 C  CH3 -0.054 0 N -3.225  2.675   6.792
B96  C19 C  CH3 -0.054 0 N -4.978  1.199   5.814
B96  C16 C   CT  0.006 0 N -3.605  1.222   6.492
B96  C20 C CR16 -0.036 0 N  1.678  0.653   4.546
B96  C21 C CR16 -0.057 0 N  3.042  0.450   4.657
B96  C22 C  CR6 -0.051 0 N  3.554 -0.678   5.282
B96  C23 C CR16 -0.057 0 N  2.657 -1.603   5.795
B96  C24 C CR16 -0.036 0 N  1.291 -1.413   5.692
B96  C25 C  CH3 -0.040 0 N  5.043 -0.893   5.399
B96  O41 O   OC -0.487 0 N -0.047  0.344  -4.793
B96  C42 C  CH2  0.137 0 N -1.095  0.201  -5.771
B96  C43 C  CH2  0.112 0 N -0.541  0.785  -7.060
B96  N44 N  NT1 -0.328 1 N  0.102 -0.222  -7.984
B96  C45 C  CH2  0.101 0 N  1.224  0.372  -8.792
B96  C46 C  CH2  0.096 0 N  1.822 -0.675  -9.703
B96  O47 O   O2 -0.370 0 N  0.828 -1.266 -10.547
B96  C48 C  CH2  0.096 0 N -0.211 -1.891  -9.783
B96  C49 C  CH2  0.101 0 N -0.904 -0.900  -8.877
B96   H2 H HNH1  0.171 0 N -0.203 -2.172   0.773
B96  H31 H HCR6  0.063 0 N  1.919 -0.345   0.604
B96  H32 H HCR6  0.062 0 N  3.901  0.627  -0.265
B96  H33 H HCR6  0.062 0 N  4.070  1.310  -2.615
B96  H34 H HCR6  0.063 0 N  2.232  1.020  -4.126
B96   H7 H HCR6  0.066 0 N -2.297 -0.814  -3.610
B96   H8 H HCR6  0.065 0 N -2.441 -1.459  -1.368
B96   H9 H HNH1  0.173 0 N -0.653 -2.002   2.924
B96  H14 H HCR5  0.068 0 N -3.629 -0.117   3.758
B96 H171 H HCH3  0.024 0 N -4.459  0.864   8.465
B96 H172 H HCH3  0.024 0 N -3.934 -0.604   7.638
B96 H173 H HCH3  0.024 0 N -2.745  0.482   8.360
B96 H181 H HCH3  0.024 0 N -2.293  2.733   7.361
B96 H182 H HCH3  0.024 0 N -3.079  3.248   5.872
B96 H183 H HCH3  0.024 0 N -4.002  3.177   7.373
B96 H191 H HCH3  0.024 0 N -5.305  0.176   5.612
B96 H192 H HCH3  0.024 0 N -5.735  1.670   6.446
B96 H193 H HCH3  0.024 0 N -4.974  1.738   4.862
B96  H20 H HCR6  0.065 0 N  1.321  1.549   4.051
B96  H21 H HCR6  0.063 0 N  3.714  1.193   4.245
B96  H23 H HCR6  0.063 0 N  3.029 -2.494   6.288
B96  H24 H HCR6  0.065 0 N  0.640 -2.171   6.112
B96 H251 H HCH3  0.028 0 N  5.280 -1.951   5.266
B96 H252 H HCH3  0.028 0 N  5.583 -0.313   4.645
B96 H253 H HCH3  0.028 0 N  5.407 -0.569   6.377
B96 H421 H HCH2  0.077 0 N -1.349 -0.853  -5.914
B96 H422 H HCH2  0.077 0 N -1.989  0.763  -5.488
B96 H431 H HCH2  0.096 0 N -1.311  1.321  -7.621
B96 H432 H HCH2  0.096 0 N  0.233  1.502  -6.770
B96 H451 H HCH2  0.095 0 N  0.791  1.195  -9.367
B96 H452 H HCH2  0.095 0 N  1.977  0.750  -8.095
B96 H461 H HCH2  0.063 0 N  2.572 -0.213 -10.351
B96 H462 H HCH2  0.063 0 N  2.320 -1.460  -9.127
B96 H481 H HCH2  0.063 0 N -0.933 -2.309 -10.489
B96 H482 H HCH2  0.063 0 N  0.211 -2.720  -9.210
B96 H491 H HCH2  0.095 0 N -1.638 -1.412  -8.250
B96 H492 H HCH2  0.095 0 N -1.386 -0.113  -9.462
B96 HN44 H HNT1  0.348 0 N  0.514 -0.947  -7.383
#
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               
B96  C1   O1 double n 1.229 0.013 1.229 0.013 Mogul_mean_2499_hits     Mogul_sd Mogul_mean_2499_hits Mogul_sd
B96  C1   N2 single n 1.370 0.012 1.370 0.012 Mogul_mean_1512_hits     Mogul_sd Mogul_mean_1512_hits Mogul_sd
B96  C1   N9 single n 1.387 0.020 1.387 0.020  Mogul_mean_227_hits     Mogul_sd  Mogul_mean_227_hits Mogul_sd
B96  N2   C3 single n 1.410 0.013 1.410 0.013  Mogul_mean_528_hits     Mogul_sd  Mogul_mean_528_hits Mogul_sd
B96  N2   H2 single n 1.015 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96  C3   C4 double y 1.431 0.016 1.431 0.016  Mogul_mean_323_hits     Mogul_sd  Mogul_mean_323_hits Mogul_sd
B96  C3   C8 single y 1.376 0.012 1.376 0.012 Mogul_mean_1025_hits     Mogul_sd Mogul_mean_1025_hits Mogul_sd
B96  C4   C5 single y 1.431 0.012 1.431 0.012 Mogul_mean_2093_hits     Mogul_sd Mogul_mean_2093_hits Mogul_sd
B96  C4  C31 single y 1.420 0.011 1.420 0.011 Mogul_mean_2052_hits     Mogul_sd Mogul_mean_2052_hits Mogul_sd
B96  C5   C6 double y 1.424 0.011 1.424 0.011  Mogul_mean_515_hits     Mogul_sd  Mogul_mean_515_hits Mogul_sd
B96  C5  C34 single y 1.420 0.011 1.420 0.011 Mogul_mean_2052_hits     Mogul_sd Mogul_mean_2052_hits Mogul_sd
B96  C6   C7 single y 1.370 0.014 1.370 0.014 Mogul_mean_1195_hits     Mogul_sd Mogul_mean_1195_hits Mogul_sd
B96  C6  O41 single n 1.366 0.011 1.366 0.011  Mogul_mean_298_hits     Mogul_sd  Mogul_mean_298_hits Mogul_sd
B96 C31  C32 double y 1.364 0.013 1.364 0.013 Mogul_mean_1863_hits     Mogul_sd Mogul_mean_1863_hits Mogul_sd
B96 C31  H31 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C32  C33 single y 1.379 0.014 1.379 0.014 Mogul_mean_1576_hits     Mogul_sd Mogul_mean_1576_hits Mogul_sd
B96 C32  H32 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C33  C34 double y 1.364 0.013 1.364 0.013 Mogul_mean_1863_hits     Mogul_sd Mogul_mean_1863_hits Mogul_sd
B96 C33  H33 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C34  H34 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96  C7   C8 double y 1.383 0.009 1.383 0.009 Mogul_mean_2525_hits     Mogul_sd Mogul_mean_2525_hits Mogul_sd
B96  C7   H7 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96  C8   H8 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96  N9  C10 single n 1.391 0.012 1.391 0.012   Mogul_mean_20_hits     Mogul_sd   Mogul_mean_20_hits Mogul_sd
B96  N9   H9 single n 1.015 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C10  C14 double y 1.372 0.018 1.372 0.018   Mogul_mean_44_hits     Mogul_sd   Mogul_mean_44_hits Mogul_sd
B96 C10  N11 single y 1.361 0.005 1.361 0.005   Mogul_mean_15_hits     Mogul_sd   Mogul_mean_15_hits Mogul_sd
B96 C14  C13 single y 1.400 0.015 1.400 0.015  Mogul_mean_156_hits     Mogul_sd  Mogul_mean_156_hits Mogul_sd
B96 C14  H14 single n 1.080 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C13  N12 double y 1.328 0.009 1.328 0.009  Mogul_mean_156_hits     Mogul_sd  Mogul_mean_156_hits Mogul_sd
B96 C13  C16 single n 1.518 0.010 1.518 0.010  Mogul_mean_143_hits     Mogul_sd  Mogul_mean_143_hits Mogul_sd
B96 N12  N11 single y 1.383 0.021 1.383 0.021 Mogul_mean_1654_hits     Mogul_sd Mogul_mean_1654_hits Mogul_sd
B96 N11  C15 single n 1.428 0.010 1.428 0.010 Mogul_mean_1938_hits     Mogul_sd Mogul_mean_1938_hits Mogul_sd
B96 C15  C20 double y 1.390 0.014 1.390 0.014 Mogul_mean_2409_hits     Mogul_sd Mogul_mean_2409_hits Mogul_sd
B96 C15  C24 single y 1.390 0.014 1.390 0.014 Mogul_mean_2409_hits     Mogul_sd Mogul_mean_2409_hits Mogul_sd
B96 C17  C16 single n 1.531 0.015 1.531 0.015 Mogul_mean_1613_hits     Mogul_sd Mogul_mean_1613_hits Mogul_sd
B96 C17 H171 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C17 H172 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C17 H173 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C18  C16 single n 1.531 0.015 1.531 0.015 Mogul_mean_1613_hits     Mogul_sd Mogul_mean_1613_hits Mogul_sd
B96 C18 H181 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C18 H182 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C18 H183 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C19  C16 single n 1.531 0.015 1.531 0.015 Mogul_mean_1613_hits     Mogul_sd Mogul_mean_1613_hits Mogul_sd
B96 C19 H191 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C19 H192 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C19 H193 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C20  C21 single y 1.383 0.009 1.383 0.009 Mogul_mean_2525_hits     Mogul_sd Mogul_mean_2525_hits Mogul_sd
B96 C20  H20 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C21  C22 double y 1.386 0.011 1.386 0.011 Mogul_mean_2075_hits     Mogul_sd Mogul_mean_2075_hits Mogul_sd
B96 C21  H21 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C22  C23 single y 1.386 0.011 1.386 0.011 Mogul_mean_2075_hits     Mogul_sd Mogul_mean_2075_hits Mogul_sd
B96 C22  C25 single n 1.509 0.011 1.509 0.011 Mogul_mean_1669_hits     Mogul_sd Mogul_mean_1669_hits Mogul_sd
B96 C23  C24 double y 1.383 0.009 1.383 0.009 Mogul_mean_2525_hits     Mogul_sd Mogul_mean_2525_hits Mogul_sd
B96 C23  H23 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C24  H24 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C25 H251 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C25 H252 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C25 H253 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 O41  C42 single n 1.435 0.015 1.435 0.015 Mogul_mean_1438_hits     Mogul_sd Mogul_mean_1438_hits Mogul_sd
B96 C42  C43 single n 1.502 0.034 1.502 0.034  Mogul_mean_267_hits     Mogul_sd  Mogul_mean_267_hits Mogul_sd
B96 C42 H421 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C42 H422 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C43  N44 single n 1.503 0.013 1.503 0.013 Mogul_mean_1290_hits     Mogul_sd Mogul_mean_1290_hits Mogul_sd
B96 C43 H431 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C43 H432 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 N44  C45 single n 1.495 0.015 1.495 0.015 Mogul_mean_2156_hits     Mogul_sd Mogul_mean_2156_hits Mogul_sd
B96 N44  C49 single n 1.495 0.015 1.495 0.015 Mogul_mean_2156_hits     Mogul_sd Mogul_mean_2156_hits Mogul_sd
B96 C45  C46 single n 1.509 0.010 1.509 0.010  Mogul_mean_265_hits     Mogul_sd  Mogul_mean_265_hits Mogul_sd
B96 C45 H451 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C45 H452 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C46  O47 single n 1.423 0.016 1.423 0.016 Mogul_mean_2747_hits     Mogul_sd Mogul_mean_2747_hits Mogul_sd
B96 C46 H461 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C46 H462 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 O47  C48 single n 1.423 0.016 1.423 0.016 Mogul_mean_2747_hits     Mogul_sd Mogul_mean_2747_hits Mogul_sd
B96 C48  C49 single n 1.509 0.010 1.509 0.010  Mogul_mean_265_hits     Mogul_sd  Mogul_mean_265_hits Mogul_sd
B96 C48 H481 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C48 H482 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C49 H491 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 C49 H492 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
B96 N44 HN44 single n 1.028 0.020 0.883 0.020  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       
B96   O1  C1   N2 123.7 1.3     Mogul_mean_1510_hits Mogul_sd
B96   O1  C1   N9 121.1 2.4      Mogul_mean_227_hits Mogul_sd
B96   N2  C1   N9 114.4 1.8       Mogul_mean_89_hits Mogul_sd
B96   C1  N2   C3 125.2 2.1       Mogul_mean_30_hits Mogul_sd
B96   C1  N2   H2 114.8 3.0 MMFF94s_optimised_coords  default
B96   C3  N2   H2 116.9 3.0 MMFF94s_optimised_coords  default
B96   N2  C3   C4 118.3 1.3      Mogul_mean_163_hits Mogul_sd
B96   N2  C3   C8 123.3 2.7      Mogul_mean_515_hits Mogul_sd
B96   C4  C3   C8 119.6 1.6      Mogul_mean_297_hits Mogul_sd
B96   C3  C4   C5 118.9 0.5       Mogul_mean_30_hits Mogul_sd
B96   C3  C4  C31 123.2 0.9      Mogul_mean_291_hits Mogul_sd
B96   C5  C4  C31 118.5 0.9     Mogul_mean_1949_hits Mogul_sd
B96   C4  C5   C6 118.6 0.7      Mogul_mean_204_hits Mogul_sd
B96   C4  C5  C34 118.5 0.9     Mogul_mean_1949_hits Mogul_sd
B96   C6  C5  C34 122.4 1.1      Mogul_mean_424_hits Mogul_sd
B96   C5  C6   C7 121.2 1.0      Mogul_mean_337_hits Mogul_sd
B96   C5  C6  O41 114.6 1.0      Mogul_mean_173_hits Mogul_sd
B96   C7  C6  O41 124.5 1.6      Mogul_mean_247_hits Mogul_sd
B96   C4 C31  C32 121.0 0.8     Mogul_mean_2234_hits Mogul_sd
B96   C4 C31  H31 121.6 3.0 MMFF94s_optimised_coords  default
B96  C32 C31  H31 115.9 3.0 MMFF94s_optimised_coords  default
B96  C31 C32  C33 120.4 0.7     Mogul_mean_2378_hits Mogul_sd
B96  C31 C32  H32 120.0 3.0 MMFF94s_optimised_coords  default
B96  C33 C32  H32 120.2 3.0 MMFF94s_optimised_coords  default
B96  C32 C33  C34 120.4 0.7     Mogul_mean_2378_hits Mogul_sd
B96  C32 C33  H33 120.1 3.0 MMFF94s_optimised_coords  default
B96  C34 C33  H33 120.5 3.0 MMFF94s_optimised_coords  default
B96   C5 C34  C33 121.0 0.8     Mogul_mean_2234_hits Mogul_sd
B96   C5 C34  H34 120.5 3.0 MMFF94s_optimised_coords  default
B96  C33 C34  H34 117.6 3.0 MMFF94s_optimised_coords  default
B96   C6  C7   C8 120.0 1.0      Mogul_mean_228_hits Mogul_sd
B96   C6  C7   H7 122.6 3.0 MMFF94s_optimised_coords  default
B96   C8  C7   H7 117.3 3.0 MMFF94s_optimised_coords  default
B96   C3  C8   C7 120.5 0.9      Mogul_mean_129_hits Mogul_sd
B96   C3  C8   H8 121.7 3.0 MMFF94s_optimised_coords  default
B96   C7  C8   H8 116.9 3.0 MMFF94s_optimised_coords  default
B96   C1  N9  C10 123.4 3.0 MMFF94s_optimised_coords  default
B96   C1  N9   H9 118.9 3.0 MMFF94s_optimised_coords  default
B96  C10  N9   H9 117.7 3.0 MMFF94s_optimised_coords  default
B96   N9 C10  C14 132.1 1.7       Mogul_mean_14_hits Mogul_sd
B96   N9 C10  N11 120.7 1.9       Mogul_mean_10_hits Mogul_sd
B96  C14 C10  N11 107.3 0.5       Mogul_mean_24_hits Mogul_sd
B96  C10 C14  C13 106.1 3.0 MMFF94s_optimised_coords  default
B96  C10 C14  H14 127.1 3.0 MMFF94s_optimised_coords  default
B96  C13 C14  H14 126.6 3.0 MMFF94s_optimised_coords  default
B96  C14 C13  N12 111.8 1.1      Mogul_mean_120_hits Mogul_sd
B96  C14 C13  C16 128.4 1.4       Mogul_mean_66_hits Mogul_sd
B96  N12 C13  C16 120.7 1.2       Mogul_mean_83_hits Mogul_sd
B96  C13 N12  N11 104.2 0.7       Mogul_mean_51_hits Mogul_sd
B96  C10 N11  N12 111.3 0.6       Mogul_mean_13_hits Mogul_sd
B96  C10 N11  C15 129.9 1.1       Mogul_mean_13_hits Mogul_sd
B96  N12 N11  C15 118.7 1.1     Mogul_mean_1278_hits Mogul_sd
B96  N11 C15  C20 119.7 1.1     Mogul_mean_3340_hits Mogul_sd
B96  N11 C15  C24 119.7 1.1     Mogul_mean_3340_hits Mogul_sd
B96  C20 C15  C24 119.3 1.6     Mogul_mean_2466_hits Mogul_sd
B96  C16 C17 H171 111.2 3.0 MMFF94s_optimised_coords  default
B96  C16 C17 H172 111.3 3.0 MMFF94s_optimised_coords  default
B96  C16 C17 H173 111.6 3.0 MMFF94s_optimised_coords  default
B96 H171 C17 H172 107.6 3.0 MMFF94s_optimised_coords  default
B96 H171 C17 H173 107.2 3.0 MMFF94s_optimised_coords  default
B96 H172 C17 H173 107.6 3.0 MMFF94s_optimised_coords  default
B96  C16 C18 H181 111.1 3.0 MMFF94s_optimised_coords  default
B96  C16 C18 H182 111.5 3.0 MMFF94s_optimised_coords  default
B96  C16 C18 H183 111.3 3.0 MMFF94s_optimised_coords  default
B96 H181 C18 H182 107.3 3.0 MMFF94s_optimised_coords  default
B96 H181 C18 H183 107.8 3.0 MMFF94s_optimised_coords  default
B96 H182 C18 H183 107.6 3.0 MMFF94s_optimised_coords  default
B96  C16 C19 H191 111.1 3.0 MMFF94s_optimised_coords  default
B96  C16 C19 H192 111.2 3.0 MMFF94s_optimised_coords  default
B96  C16 C19 H193 111.8 3.0 MMFF94s_optimised_coords  default
B96 H191 C19 H192 107.8 3.0 MMFF94s_optimised_coords  default
B96 H191 C19 H193 107.4 3.0 MMFF94s_optimised_coords  default
B96 H192 C19 H193 107.3 3.0 MMFF94s_optimised_coords  default
B96  C13 C16  C17 109.6 1.4      Mogul_mean_427_hits Mogul_sd
B96  C13 C16  C18 109.6 1.4      Mogul_mean_427_hits Mogul_sd
B96  C13 C16  C19 109.6 1.4      Mogul_mean_427_hits Mogul_sd
B96  C17 C16  C18 109.0 1.6     Mogul_mean_1607_hits Mogul_sd
B96  C17 C16  C19 109.0 1.6     Mogul_mean_1607_hits Mogul_sd
B96  C18 C16  C19 109.0 1.6     Mogul_mean_1607_hits Mogul_sd
B96  C15 C20  C21 120.4 0.9     Mogul_mean_2150_hits Mogul_sd
B96  C15 C20  H20 120.9 3.0 MMFF94s_optimised_coords  default
B96  C21 C20  H20 118.7 3.0 MMFF94s_optimised_coords  default
B96  C20 C21  C22 121.4 0.6     Mogul_mean_2704_hits Mogul_sd
B96  C20 C21  H21 119.1 3.0 MMFF94s_optimised_coords  default
B96  C22 C21  H21 120.4 3.0 MMFF94s_optimised_coords  default
B96  C21 C22  C23 118.0 0.7     Mogul_mean_2138_hits Mogul_sd
B96  C21 C22  C25 121.0 0.8     Mogul_mean_2078_hits Mogul_sd
B96  C23 C22  C25 121.0 0.8     Mogul_mean_2078_hits Mogul_sd
B96  C22 C23  C24 121.4 0.6     Mogul_mean_2704_hits Mogul_sd
B96  C22 C23  H23 119.9 3.0 MMFF94s_optimised_coords  default
B96  C24 C23  H23 119.4 3.0 MMFF94s_optimised_coords  default
B96  C15 C24  C23 120.4 0.9     Mogul_mean_2150_hits Mogul_sd
B96  C15 C24  H24 121.9 3.0 MMFF94s_optimised_coords  default
B96  C23 C24  H24 117.8 3.0 MMFF94s_optimised_coords  default
B96  C22 C25 H251 110.0 3.0 MMFF94s_optimised_coords  default
B96  C22 C25 H252 111.0 3.0 MMFF94s_optimised_coords  default
B96  C22 C25 H253 110.8 3.0 MMFF94s_optimised_coords  default
B96 H251 C25 H252 108.8 3.0 MMFF94s_optimised_coords  default
B96 H251 C25 H253 108.9 3.0 MMFF94s_optimised_coords  default
B96 H252 C25 H253 107.2 3.0 MMFF94s_optimised_coords  default
B96   C6 O41  C42 117.6 1.4      Mogul_mean_105_hits Mogul_sd
B96  O41 C42  C43 106.2 2.2       Mogul_mean_52_hits Mogul_sd
B96  O41 C42 H421 110.3 3.0 MMFF94s_optimised_coords  default
B96  O41 C42 H422 111.1 3.0 MMFF94s_optimised_coords  default
B96  C43 C42 H421 109.6 3.0 MMFF94s_optimised_coords  default
B96  C43 C42 H422 109.3 3.0 MMFF94s_optimised_coords  default
B96 H421 C42 H422 109.6 3.0 MMFF94s_optimised_coords  default
B96  C42 C43  N44 112.7 2.6      Mogul_mean_244_hits Mogul_sd
B96  C42 C43 H431 112.8 3.0 MMFF94s_optimised_coords  default
B96  C42 C43 H432 109.1 3.0 MMFF94s_optimised_coords  default
B96  N44 C43 H431 108.6 3.0 MMFF94s_optimised_coords  default
B96  N44 C43 H432 106.1 3.0 MMFF94s_optimised_coords  default
B96 H431 C43 H432 109.7 3.0 MMFF94s_optimised_coords  default
B96  C43 N44  C45 111.6 1.9      Mogul_mean_480_hits Mogul_sd
B96  C43 N44  C49 111.6 1.9      Mogul_mean_480_hits Mogul_sd
B96  C43 N44 HN44 105.2 3.0 MMFF94s_optimised_coords  default
B96  C45 N44  C49 109.8 1.2     Mogul_mean_1607_hits Mogul_sd
B96  C45 N44 HN44 107.8 3.0 MMFF94s_optimised_coords  default
B96  C49 N44 HN44 107.3 3.0 MMFF94s_optimised_coords  default
B96  N44 C45  C46 110.0 0.7      Mogul_mean_185_hits Mogul_sd
B96  N44 C45 H451 106.5 3.0 MMFF94s_optimised_coords  default
B96  N44 C45 H452 107.7 3.0 MMFF94s_optimised_coords  default
B96  C46 C45 H451 111.2 3.0 MMFF94s_optimised_coords  default
B96  C46 C45 H452 111.1 3.0 MMFF94s_optimised_coords  default
B96 H451 C45 H452 110.4 3.0 MMFF94s_optimised_coords  default
B96  C45 C46  O47 111.4 0.5      Mogul_mean_249_hits Mogul_sd
B96  C45 C46 H461 109.7 3.0 MMFF94s_optimised_coords  default
B96  C45 C46 H462 111.2 3.0 MMFF94s_optimised_coords  default
B96  O47 C46 H461 107.7 3.0 MMFF94s_optimised_coords  default
B96  O47 C46 H462 109.4 3.0 MMFF94s_optimised_coords  default
B96 H461 C46 H462 107.8 3.0 MMFF94s_optimised_coords  default
B96  C46 O47  C48 109.8 1.4     Mogul_mean_2780_hits Mogul_sd
B96  O47 C48  C49 111.4 0.5      Mogul_mean_249_hits Mogul_sd
B96  O47 C48 H481 107.7 3.0 MMFF94s_optimised_coords  default
B96  O47 C48 H482 109.4 3.0 MMFF94s_optimised_coords  default
B96  C49 C48 H481 109.7 3.0 MMFF94s_optimised_coords  default
B96  C49 C48 H482 111.2 3.0 MMFF94s_optimised_coords  default
B96 H481 C48 H482 107.8 3.0 MMFF94s_optimised_coords  default
B96  N44 C49  C48 110.0 0.7      Mogul_mean_185_hits Mogul_sd
B96  N44 C49 H491 108.1 3.0 MMFF94s_optimised_coords  default
B96  N44 C49 H492 106.6 3.0 MMFF94s_optimised_coords  default
B96  C48 C49 H491 110.7 3.0 MMFF94s_optimised_coords  default
B96  C48 C49 H492 111.2 3.0 MMFF94s_optimised_coords  default
B96 H491 C49 H492 110.5 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         
B96  atom-C1  O1  0.02                                                             Mogul_sum_angles_359
B96  atom-C1  C1  0.02                                                             Mogul_sum_angles_359
B96  atom-C1  N2  0.02                                                             Mogul_sum_angles_359
B96  atom-C1  N9  0.02                                                             Mogul_sum_angles_359
B96  atom-N2  C1  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-N2  N2  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-N2  C3  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-N2  H2  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-C3  N2  0.02                                                             Mogul_sum_angles_361
B96  atom-C3  C3  0.02                                                             Mogul_sum_angles_361
B96  atom-C3  C4  0.02                                                             Mogul_sum_angles_361
B96  atom-C3  C8  0.02                                                             Mogul_sum_angles_361
B96  atom-C4  C3  0.02                                                             Mogul_sum_angles_361
B96  atom-C4  C4  0.02                                                             Mogul_sum_angles_361
B96  atom-C4  C5  0.02                                                             Mogul_sum_angles_361
B96  atom-C4 C31  0.02                                                             Mogul_sum_angles_361
B96  atom-C5  C4  0.02                                                             Mogul_sum_angles_359
B96  atom-C5  C5  0.02                                                             Mogul_sum_angles_359
B96  atom-C5  C6  0.02                                                             Mogul_sum_angles_359
B96  atom-C5 C34  0.02                                                             Mogul_sum_angles_359
B96  atom-C6  C5  0.02                                                             Mogul_sum_angles_360
B96  atom-C6  C6  0.02                                                             Mogul_sum_angles_360
B96  atom-C6  C7  0.02                                                             Mogul_sum_angles_360
B96  atom-C6 O41  0.02                                                             Mogul_sum_angles_360
B96 atom-C31  C4  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C31 C31  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C31 C32  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C31 H31  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C32 C31  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C32 C32  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C32 C33  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C32 H32  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C33 C32  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C33 C33  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C33 C34  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C33 H33  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C34  C5  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C34 C34  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C34 C33  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C34 H34  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-C7  C6  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-C7  C7  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-C7  C8  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-C7  H7  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-C8  C3  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-C8  C8  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-C8  C7  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-C8  H8  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-N9  C1  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-N9  N9  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-N9 C10  0.02                                                     MMFF_out_of_plane_koop_0.015
B96  atom-N9  H9  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C10  N9  0.02                                                             Mogul_sum_angles_360
B96 atom-C10 C10  0.02                                                             Mogul_sum_angles_360
B96 atom-C10 C14  0.02                                                             Mogul_sum_angles_360
B96 atom-C10 N11  0.02                                                             Mogul_sum_angles_360
B96 atom-C14 C10  0.02                                                     MMFF_out_of_plane_koop_0.006
B96 atom-C14 C14  0.02                                                     MMFF_out_of_plane_koop_0.006
B96 atom-C14 C13  0.02                                                     MMFF_out_of_plane_koop_0.006
B96 atom-C14 H14  0.02                                                     MMFF_out_of_plane_koop_0.006
B96 atom-C13 C14  0.02                                                             Mogul_sum_angles_361
B96 atom-C13 C13  0.02                                                             Mogul_sum_angles_361
B96 atom-C13 N12  0.02                                                             Mogul_sum_angles_361
B96 atom-C13 C16  0.02                                                             Mogul_sum_angles_361
B96 atom-N11 C10  0.02                                                             Mogul_sum_angles_360
B96 atom-N11 N11  0.02                                                             Mogul_sum_angles_360
B96 atom-N11 N12  0.02                                                             Mogul_sum_angles_360
B96 atom-N11 C15  0.02                                                             Mogul_sum_angles_360
B96 atom-C15 N11  0.02                                                             Mogul_sum_angles_359
B96 atom-C15 C15  0.02                                                             Mogul_sum_angles_359
B96 atom-C15 C20  0.02                                                             Mogul_sum_angles_359
B96 atom-C15 C24  0.02                                                             Mogul_sum_angles_359
B96 atom-C20 C15  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C20 C20  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C20 C21  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C20 H20  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C21 C20  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C21 C21  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C21 C22  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C21 H21  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C22 C21  0.02                                                             Mogul_sum_angles_360
B96 atom-C22 C22  0.02                                                             Mogul_sum_angles_360
B96 atom-C22 C23  0.02                                                             Mogul_sum_angles_360
B96 atom-C22 C25  0.02                                                             Mogul_sum_angles_360
B96 atom-C23 C22  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C23 C23  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C23 C24  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C23 H23  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C24 C15  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C24 C24  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C24 C23  0.02                                                     MMFF_out_of_plane_koop_0.015
B96 atom-C24 H24  0.02                                                     MMFF_out_of_plane_koop_0.015
B96   ring6A C31 0.006                                               Mogul+_ring_tors_rmsd_1.1_122_hits
B96   ring6A C32 0.006                                               Mogul+_ring_tors_rmsd_1.1_122_hits
B96   ring6A C33 0.006                                               Mogul+_ring_tors_rmsd_1.1_122_hits
B96   ring6A C34 0.006                                               Mogul+_ring_tors_rmsd_1.1_122_hits
B96   ring6A  C5 0.006                                               Mogul+_ring_tors_rmsd_1.1_122_hits
B96   ring6A  C4 0.006                                               Mogul+_ring_tors_rmsd_1.1_122_hits
B96   ring6B  C7 0.008                                               Mogul+_ring_tors_rmsd_1.5_130_hits
B96   ring6B  C8 0.008                                               Mogul+_ring_tors_rmsd_1.5_130_hits
B96   ring6B  C3 0.008                                               Mogul+_ring_tors_rmsd_1.5_130_hits
B96   ring6B  C4 0.008                                               Mogul+_ring_tors_rmsd_1.5_130_hits
B96   ring6B  C5 0.008                                               Mogul+_ring_tors_rmsd_1.5_130_hits
B96   ring6B  C6 0.008                                               Mogul+_ring_tors_rmsd_1.5_130_hits
B96   ring5A C14 0.005                                               Mogul+_ring_tors_rmsd_0.6_129_hits
B96   ring5A C10 0.005                                               Mogul+_ring_tors_rmsd_0.6_129_hits
B96   ring5A N11 0.005                                               Mogul+_ring_tors_rmsd_0.6_129_hits
B96   ring5A N12 0.005                                               Mogul+_ring_tors_rmsd_0.6_129_hits
B96   ring5A C13 0.005                                               Mogul+_ring_tors_rmsd_0.6_129_hits
B96   ring6C C20 0.006                                               Mogul+_ring_tors_rmsd_1.2_148_hits
B96   ring6C C21 0.006                                               Mogul+_ring_tors_rmsd_1.2_148_hits
B96   ring6C C22 0.006                                               Mogul+_ring_tors_rmsd_1.2_148_hits
B96   ring6C C23 0.006                                               Mogul+_ring_tors_rmsd_1.2_148_hits
B96   ring6C C24 0.006                                               Mogul+_ring_tors_rmsd_1.2_148_hits
B96   ring6C C15 0.006                                               Mogul+_ring_tors_rmsd_1.2_148_hits
B96 trans-29  N9 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_1379_hits_trans_85.0%_within_10degs
B96 trans-29  C1 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_1379_hits_trans_85.0%_within_10degs
B96 trans-29  N2 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_1379_hits_trans_85.0%_within_10degs
B96 trans-29  C3 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_1379_hits_trans_85.0%_within_10degs
B96   cis-30  N2 0.026   Mogul_plane_rms_out_of_plane_torsion4.8_degs_19_hits_trans_68.4%_within_10degs
B96   cis-30  C1 0.026   Mogul_plane_rms_out_of_plane_torsion4.8_degs_19_hits_trans_68.4%_within_10degs
B96   cis-30  N9 0.026   Mogul_plane_rms_out_of_plane_torsion4.8_degs_19_hits_trans_68.4%_within_10degs
B96   cis-30 C10 0.026   Mogul_plane_rms_out_of_plane_torsion4.8_degs_19_hits_trans_68.4%_within_10degs
B96 trans-32  C5 0.067 Mogul_plane_rms_out_of_plane_torsion16.6_degs_184_hits_trans_79.3%_within_10degs
B96 trans-32  C6 0.067 Mogul_plane_rms_out_of_plane_torsion16.6_degs_184_hits_trans_79.3%_within_10degs
B96 trans-32 O41 0.067 Mogul_plane_rms_out_of_plane_torsion16.6_degs_184_hits_trans_79.3%_within_10degs
B96 trans-32 C42 0.067 Mogul_plane_rms_out_of_plane_torsion16.6_degs_184_hits_trans_79.3%_within_10degs
#
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                
B96 CONST_ring6A-1  C31 C32 C33  C34   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6A-2  C32 C33 C34   C5   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6A-3  C33 C34  C5   C4   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6A-4  C34  C5  C4  C31   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6A-5   C5  C4 C31  C32   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6A-6   C4 C31 C32  C33   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6B-1   C7  C8  C3   C4   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6B-2   C8  C3  C4   C5   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6B-4   C4  C5  C6   C7   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6B-5   C5  C6  C7   C8   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6B-6   C6  C7  C8   C3   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring5A-1  C14 C10 N11  N12   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring5A-2  C10 N11 N12  C13   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring5A-3  N11 N12 C13  C14   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring5A-4  N12 C13 C14  C10   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring5A-5  C13 C14 C10  N11   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6C-1  C20 C21 C22  C23   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6C-2  C21 C22 C23  C24   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6C-3  C22 C23 C24  C15   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6C-4  C23 C24 C15  C20   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6C-5  C24 C15 C20  C21   0.0 1000000.0  0                                                                      planar_ring
B96 CONST_ring6C-6  C15 C20 C21  C22   0.0 1000000.0  0                                                                      planar_ring
B96  puck_ring6D-1  C45 C46 O47  C48 -60.0      12.3  3                                            Mogul+_pucker_tors_rmsd_57.9_106_hits
B96  puck_ring6D-2  C46 O47 C48  C49  60.0      12.3  3                                            Mogul+_pucker_tors_rmsd_57.9_106_hits
B96  puck_ring6D-3  O47 C48 C49  N44 -60.0      12.3  3                                            Mogul+_pucker_tors_rmsd_57.9_106_hits
B96  puck_ring6D-4  C48 C49 N44  C45  60.0      12.3  3                                            Mogul+_pucker_tors_rmsd_57.9_106_hits
B96  puck_ring6D-5  C49 N44 C45  C46 -60.0      12.3  3                                            Mogul+_pucker_tors_rmsd_57.9_106_hits
B96  puck_ring6D-6  N44 C45 C46  O47  60.0      12.3  3                                            Mogul+_pucker_tors_rmsd_57.9_106_hits
B96       trans-29   N9  C1  N2   C3 180.0 1000000.0  1 Mogul_plane_rms_out_of_plane_torsion7.2_degs_1379_hits_trans_85.0%_within_10degs
B96         cis-30   N2  C1  N9  C10   0.0 1000000.0  1   Mogul_plane_rms_out_of_plane_torsion4.8_degs_19_hits_trans_68.4%_within_10degs
B96        free-31   C1  N2  C3   C4   0.0 1000000.0 10             Mogul_not_planar_rms_out_of_plane_torsion_39.2_gt_30_deg_lim_25_hits
B96       trans-32   C5  C6 O41  C42 180.0 1000000.0  1 Mogul_plane_rms_out_of_plane_torsion16.6_degs_184_hits_trans_79.3%_within_10degs
B96        free-33   C1  N9 C10  C14   0.0 1000000.0 10                                                             unrestrained_default
B96        free-34  C14 C13 C16  C17   0.0 1000000.0 10                                                             unrestrained_default
B96        free-35  C10 N11 C15  C20   0.0 1000000.0 10            Mogul_not_planar_rms_out_of_plane_torsion_46.6_gt_30_deg_lim_564_hits
B96       3fold-36 H171 C17 C16  C18 180.0      15.0  3                                               from_MMFF94s_optimised_coordinates
B96       3fold-37 H181 C18 C16  C17 180.0      15.0  3                                               from_MMFF94s_optimised_coordinates
B96       3fold-38 H191 C19 C16  C17 180.0      15.0  3                                               from_MMFF94s_optimised_coordinates
B96        free-39  C21 C22 C25 H251   0.0 1000000.0 10                                                             unrestrained_default
B96        free-40   C6 O41 C42  C43   0.0 1000000.0 10                                                             unrestrained_default
B96        free-41  O41 C42 C43  N44   0.0 1000000.0 10                                     Mogul_not_3fold_56.9%_within_10degs_269_hits
B96        free-42  C42 C43 N44  C45   0.0 1000000.0 10                                      Mogul_not_3fold_60.5%_within_10degs_76_hits
#
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            
B96           SMILES "RDKit (grade2)" 2023.09.6                                                                                                                       Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1
B96 SMILES_CANONICAL "RDKit (grade2)" 2023.09.6                                                                                                                       Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1
B96            InChI "RDKit (grade2)" 2023.09.6 InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)/p+1
B96         InChIKey "RDKit (grade2)" 2023.09.6                                                                                                                                                               MVCOAUNKQVWQHZ-UHFFFAOYSA-O
#
loop_
_pdbx_chem_comp_identifier.comp_id               
_pdbx_chem_comp_identifier.type                  
_pdbx_chem_comp_identifier.program               
_pdbx_chem_comp_identifier.program_version       
_pdbx_chem_comp_identifier.identifier            
B96 "SYSTEMATIC NAME"            "ACDLabs (CHARGED)" 10.04 "1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CHARGED)"
B96 "SYSTEMATIC NAME" "OpenEye OEToolkits (CHARGED)" 1.5.0     "3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CHARGED)"
#
_gphl_chem_comp_info.comp_id                                            B96
_gphl_chem_comp_info.arguments                                          "--in B96.cif"
_gphl_chem_comp_info.run_date                                           2025-02-18
_gphl_chem_comp_info.grade2_version                                     1.7.0rc1
_gphl_chem_comp_info.grade2_date                                        2024-09-16
_gphl_chem_comp_info.rdkit_version                                      2023.09.6
_gphl_chem_comp_info.input_from                                         PDB_chemical_components_definition_file
_gphl_chem_comp_info.input_data                                         B96.cif
_gphl_chem_comp_info.input_inchi                                        InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
_gphl_chem_comp_info.input_inchikey                                     MVCOAUNKQVWQHZ-UHFFFAOYSA-N
_gphl_chem_comp_info.input_inchi_match                                  charged
_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                                     244.95946
_gphl_chem_comp_info.final_energy                                       175.79938
_gphl_chem_comp_info.mogul_version                                      2024.3.0
_gphl_chem_comp_info.mogul_data_libraries                               as545be_ASER
_gphl_chem_comp_info.csd_version                                        545
_gphl_chem_comp_info.csd_python_api                                     3.3.0
_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                            1380
_gphl_chem_comp_info.geometry_optimize_initial_function                 1328.11
_gphl_chem_comp_info.geometry_optimize_final_function                   268.356
_gphl_chem_comp_info.geometry_optimize_initial_rms_gradient             984.240
_gphl_chem_comp_info.geometry_optimize_final_rms_gradient               0.0486537
_gphl_chem_comp_info.geometry_optimize_initial_rms_bond_deviation       0.0191181
_gphl_chem_comp_info.geometry_optimize_final_rms_bond_deviation         0.00350442
_gphl_chem_comp_info.elapsed_seconds                                    11

#
loop_
_gphl_chem_comp_database.comp_id        
_gphl_chem_comp_database.id             
_gphl_chem_comp_database.database       
_gphl_chem_comp_database.url            
_gphl_chem_comp_database.details        
B96 B96 PDB                                   https://www.rcsb.org/ligand/B96 "RCSB PDB"
B96 B96 PDB https://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/B96       PDBe
#
loop_
_gphl_check_inchikey_pdb_ccd.comp_id       
_gphl_check_inchikey_pdb_ccd.text          
_gphl_check_inchikey_pdb_ccd.ordinal       
B96                                                                  "CHECK: Match to PDB chemical component(s) with a different number of protons:" 1
B96 'CHECK:   B96 https://www.rcsb.org/ligand/B96 "1-(5-tert-butyl-2-P-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-yl-ethoxy)-naphthalen-1-yl]-urea"' 2
B96                                                                                  "For help on checks against known PDB components, , see:  ...." 3
B96                                                                                "---- https://gphl.gitlab.io/grade2_docs/faqs.html#checkpdbmatch" 4
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id             
_pdbe_chem_comp_atom_depiction.atom_id             
_pdbe_chem_comp_atom_depiction.element             
_pdbe_chem_comp_atom_depiction.model_Cartn_x       
_pdbe_chem_comp_atom_depiction.model_Cartn_y       
_pdbe_chem_comp_atom_depiction.pdbx_ordinal        
B96  C1 C -1.455 -0.389  1
B96  O1 O -0.713  0.914  2
B96  N2 N -0.697 -1.684  3
B96  C3 C  0.803 -1.674  4
B96  C4 C  1.561 -2.969  5
B96  C5 C  3.061 -2.960  6
B96  C6 C  3.803 -1.656  7
B96 C31 C  0.819 -4.273  8
B96 C32 C  1.578 -5.567  9
B96 C33 C  3.077 -5.558 10
B96 C34 C  3.819 -4.254 11
B96  C7 C  3.045 -0.362 12
B96  C8 C  1.545 -0.371 13
B96  N9 N -2.955 -0.399 14
B96 C10 C -3.713  0.896 15
B96 C14 C -3.111  2.270 16
B96 C13 C -4.232  3.266 17
B96 N12 N -5.526  2.508 18
B96 N11 N -5.205  1.043 19
B96 C15 C -6.202 -0.078 20
B96 C17 C -5.577  4.907 21
B96 C18 C -2.592  4.612 22
B96 C19 C -3.937  6.252 23
B96 C16 C -4.084  4.759 24
B96 C20 C -5.730 -1.501 25
B96 C21 C -6.727 -2.622 26
B96 C22 C -8.196 -2.320 27
B96 C23 C -8.668 -0.896 28
B96 C24 C -7.671  0.225 29
B96 C25 C -9.192 -3.440 30
B96 O41 O  5.303 -1.647 31
B96 C42 C  6.045 -0.343 32
B96 C43 C  7.545 -0.334 33
B96 N44 N  8.287  0.970 34
B96 C45 C  9.787  0.979 35
B96 C46 C 10.529  2.283 36
B96 O47 O  9.771  3.577 37
B96 C48 C  8.271  3.568 38
B96 C49 C  7.529  2.264 39
#