# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 15:40:02 2021
#   Inital geometry file: a 151 line input string
#   Ligand name: 4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4
#
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.initial_date
_chem_comp.modified_date
_chem_comp.source
 KPW  KPW  4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide  ligand  60  34  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KPW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 KPW  N1   N  NC2   0  -0.887  -1.7343   1.2551  85.6115
 KPW  C6   C  CR16  0  -0.203   0.2414   3.7881  85.8928
 KPW  C7   C  CR16  0  -0.363   0.7884   4.9472  85.3965
 KPW  C8   C  CR6   0   0.392   0.0080   6.1058  85.2186
 KPW  N11  N  NH1   0  -0.790   0.6599   7.2094  84.7232
 KPW  C9   C  CR16  0  -0.312  -1.3519   6.0507  85.5503
 KPW  C10  C  CR16  0  -0.222  -1.8980   4.8799  86.0494
 KPW  C12  C  CR6   0   0.574   0.2330   8.5027  84.5047
 KPW  C14  C  CR16  0  -0.040  -1.3790  10.1016  84.5344
 KPW  C15  C  CR16  0  -0.409  -0.5296  11.0795  84.0734
 KPW  O3   O  OS    0  -0.658  -3.1565   2.5769  87.3341
 KPW  C16  C  CR6   0   0.180   0.8021  10.7343  83.8013
 KPW  C17  C  CR16  0  -0.527   1.1780   9.4204  84.0205
 KPW  C18  C  CR5   0  -0.259   1.7931  11.7181  83.3741
 KPW  C32  C  CR6   0   0.229  -1.3243  12.6556  80.5237
 KPW  N34  N  N     0  -0.432  -0.2716  12.3294  81.2622
 KPW  C31  C  CR16  0  -0.329  -1.6038  13.9808  80.1882
 KPW  C30  C  CR16  0  -0.155  -0.7578  14.9772  80.6417
 KPW  C29  C  CR16  0  -0.321   0.3356  14.6336  81.4216
 KPW  C28  C  CR6   0   0.154   0.5378  13.2880  81.7102
 KPW  C27  C  CR5   0   0.264   1.6808  12.8528  82.5214
 KPW  N26  N  N     0  -0.307   2.8155  13.5415  82.4779
 KPW  N25  N  N     0  -0.318   3.6319  12.8822  83.2782
 KPW  C24  C  CH2   0  -0.244   5.0188  13.1158  83.6147
 KPW  C21  C  CR5   0  -0.126   5.1855  12.2240  84.8709
 KPW  C22  C  CH3   0  -0.642   4.8673  13.0462  86.1200
 KPW  C23  C  CH3   0  -0.656   6.5868  11.6406  84.9657
 KPW  C20  C  CH2   0  -0.536   4.1035  11.1193  84.6913
 KPW  C19  C  CR55  0   0.518   3.0971  11.7917  83.8293
 KPW  N13  N  N     0  -0.478  -1.0219   8.8348  84.7514
 KPW  C5   C  CR6   0  -0.244  -1.1121   3.7519  86.2225
 KPW  S2   S  S     0   1.356  -1.7937   2.2842  86.9056
 KPW  O4   O  OS    0  -0.673  -0.8739   1.7245  87.8878
 KPW  H1   H  HNC2  0   0.416  -1.8445   0.2882  85.9038
 KPW  H2   H  HNC2  0   0.413  -2.4208   1.4841  84.8998
 KPW  H3   H  HCR6  0   0.283   0.8721   2.9181  86.0198
 KPW  H4   H  HCR6  0   0.280   1.8422   4.9691  85.1457
 KPW  H5   H  HNH1  0   0.417   1.6363   7.0590  84.5214
 KPW  H6   H  HCR6  0   0.296  -1.9790   6.9166  85.4243
 KPW  H7   H  HCR6  0   0.279  -2.9495   4.8642  86.3015
 KPW  H8   H  HCR6  0   0.258  -2.4129  10.3427  84.7542
 KPW  H9   H  HCR6  0   0.251  -0.8889  12.0895  83.9425
 KPW  H10  H  HCR6  0   0.266   2.1881   9.0910  83.8081
 KPW  H11  H  HCH3  0   0.249  -1.8862  10.5922  80.4723
 KPW  H12  H  HCH3  0   0.249  -3.2463  11.7136  80.3334
 KPW  H13  H  HCH3  0   0.250  -2.1837  11.4595  78.9609
 KPW  H14  H  HCR6  0   0.262  -2.4704  14.2190  79.5850
 KPW  H15  H  HCR6  0   0.269  -0.9516  16.0139  80.3989
 KPW  H16  H  HCR6  0   0.262   1.0083  15.3877  81.8057
 KPW  H17  H  HCH2  0   0.269   5.6626  12.8004  82.7897
 KPW  H18  H  HCH2  0   0.271   5.2027  14.1713  83.8129
 KPW  H19  H  HCH3  0   0.237   4.9059  12.4211  87.0135
 KPW  H20  H  HCH3  0   0.236   5.5891  13.8550  86.2445
 KPW  H21  H  HCH3  0   0.235   3.8717  13.4931  86.0735
 KPW  H22  H  HCH3  0   0.236   6.6750  10.9914  85.8384
 KPW  H23  H  HCH3  0   0.234   6.8321  11.0491  84.0822
 KPW  H24  H  HCH3  0   0.236   7.3350  12.4291  85.0634
 KPW  H25  H  HCH2  0   0.272   3.6984  10.7791  85.6455
 KPW  H26  H  HCH2  0   0.274   4.5128  10.2407  84.1828
 KPW  C33  C  CH3   0  -0.734  -2.2074  11.5413  80.0490

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 KPW  C33  C32  single    1.499  0.020  1.499
 KPW  C31  C32  aromatic  1.395  0.020  1.395
 KPW  C31  C30  aromatic  1.384  0.020  1.384
 KPW  C32  N34  aromatic  1.327  0.020  1.327
 KPW  C30  C29  aromatic  1.386  0.020  1.386
 KPW  N34  C28  aromatic  1.332  0.020  1.332
 KPW  C29  C28  aromatic  1.391  0.020  1.391
 KPW  C28  C27  single    1.468  0.020  1.468
 KPW  N26  C27  aromatic  1.328  0.020  1.328
 KPW  N26  N25  aromatic  1.320  0.020  1.320
 KPW  C27  C18  aromatic  1.424  0.020  1.424
 KPW  N25  C24  single    1.446  0.020  1.446
 KPW  N25  C19  aromatic  1.334  0.020  1.334
 KPW  C18  C16  single    1.460  0.020  1.460
 KPW  C18  C19  aromatic  1.383  0.020  1.383
 KPW  C24  C21  single    1.550  0.020  1.550
 KPW  C16  C17  aromatic  1.384  0.020  1.384
 KPW  C16  C15  aromatic  1.402  0.020  1.402
 KPW  C19  C20  single    1.486  0.020  1.486
 KPW  C17  C12  aromatic  1.403  0.020  1.403
 KPW  C15  C14  aromatic  1.375  0.020  1.375
 KPW  C12  N11  single    1.379  0.020  1.379
 KPW  C12  N13  aromatic  1.321  0.020  1.321
 KPW  C14  N13  aromatic  1.334  0.020  1.334
 KPW  N11  C8   single    1.374  0.020  1.374
 KPW  C23  C21  single    1.521  0.020  1.521
 KPW  C20  C21  single    1.557  0.020  1.557
 KPW  C21  C22  single    1.529  0.020  1.529
 KPW  C8   C9   aromatic  1.401  0.020  1.401
 KPW  C8   C7   aromatic  1.408  0.020  1.408
 KPW  C9   C10  aromatic  1.385  0.020  1.385
 KPW  C7   C6   aromatic  1.374  0.020  1.374
 KPW  C10  C5   aromatic  1.386  0.020  1.386
 KPW  C6   C5   aromatic  1.393  0.020  1.393
 KPW  C5   S2   single    1.757  0.020  1.757
 KPW  N1   S2   single    1.654  0.020  1.654
 KPW  O3   S2   double    1.458  0.020  1.458
 KPW  S2   O4   double    1.457  0.020  1.457
 KPW  N1   H1   single    0.890  0.020  1.040
 KPW  N1   H2   single    0.890  0.020  1.040
 KPW  C6   H3   single    0.930  0.020  1.080
 KPW  C7   H4   single    0.930  0.020  1.080
 KPW  N11  H5   single    0.860  0.020  1.020
 KPW  C9   H6   single    0.930  0.020  1.080
 KPW  C10  H7   single    0.930  0.020  1.080
 KPW  C14  H8   single    0.930  0.020  1.080
 KPW  C15  H9   single    0.930  0.020  1.080
 KPW  C17  H10  single    0.930  0.020  1.080
 KPW  C33  H11  single    0.970  0.020  1.090
 KPW  C33  H12  single    0.970  0.020  1.090
 KPW  C33  H13  single    0.970  0.020  1.090
 KPW  C31  H14  single    0.930  0.020  1.080
 KPW  C30  H15  single    0.930  0.020  1.080
 KPW  C29  H16  single    0.930  0.020  1.080
 KPW  C24  H17  single    0.970  0.020  1.090
 KPW  C24  H18  single    0.970  0.020  1.090
 KPW  C22  H19  single    0.970  0.020  1.090
 KPW  C22  H20  single    0.970  0.020  1.090
 KPW  C22  H21  single    0.970  0.020  1.090
 KPW  C23  H22  single    0.970  0.020  1.090
 KPW  C23  H23  single    0.970  0.020  1.090
 KPW  C23  H24  single    0.970  0.020  1.090
 KPW  C20  H25  single    0.970  0.020  1.090
 KPW  C20  H26  single    0.970  0.020  1.090

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
 KPW  H2   N1   H1   110.07  3.000
 KPW  H2   N1   S2   112.57  3.000
 KPW  H1   N1   S2   111.29  3.000
 KPW  H3   C6   C5   121.17  3.000
 KPW  H3   C6   C7   119.24  3.000
 KPW  C5   C6   C7   119.60  3.000
 KPW  H4   C7   C8   119.55  3.000
 KPW  H4   C7   C6   119.19  3.000
 KPW  C8   C7   C6   121.26  3.000
 KPW  C9   C8   N11  125.27  3.000
 KPW  C9   C8   C7   118.41  3.000
 KPW  N11  C8   C7   116.32  3.000
 KPW  H5   N11  C12  114.07  3.000
 KPW  H5   N11  C8   114.31  3.000
 KPW  C12  N11  C8   131.55  3.000
 KPW  H6   C9   C10  119.50  3.000
 KPW  H6   C9   C8   120.41  3.000
 KPW  C10  C9   C8   120.09  3.000
 KPW  H7   C10  C5   120.70  3.000
 KPW  H7   C10  C9   118.66  3.000
 KPW  C5   C10  C9   120.63  3.000
 KPW  N13  C12  C17  122.65  3.000
 KPW  N13  C12  N11  120.00  3.000
 KPW  C17  C12  N11  117.35  3.000
 KPW  H8   C14  N13  115.69  3.000
 KPW  H8   C14  C15  119.94  3.000
 KPW  N13  C14  C15  124.37  3.000
 KPW  H9   C15  C16  121.51  3.000
 KPW  H9   C15  C14  120.01  3.000
 KPW  C16  C15  C14  118.47  3.000
 KPW  C18  C16  C17  120.10  3.000
 KPW  C17  C16  C15  117.44  3.000
 KPW  C18  C16  C15  122.37  3.000
 KPW  H10  C17  C16  120.71  3.000
 KPW  H10  C17  C12  119.78  3.000
 KPW  C16  C17  C12  119.51  3.000
 KPW  C19  C18  C27  103.24  3.000
 KPW  C19  C18  C16  125.41  3.000
 KPW  C27  C18  C16  131.19  3.000
 KPW  C31  C32  N34  121.75  3.000
 KPW  N34  C32  C33  117.45  3.000
 KPW  C31  C32  C33  120.79  3.000
 KPW  C28  N34  C32  119.50  3.000
 KPW  H14  C31  C30  120.91  3.000
 KPW  H14  C31  C32  120.22  3.000
 KPW  C30  C31  C32  118.86  3.000
 KPW  H15  C30  C29  120.32  3.000
 KPW  H15  C30  C31  120.45  3.000
 KPW  C29  C30  C31  119.22  3.000
 KPW  H16  C29  C28  120.71  3.000
 KPW  H16  C29  C30  121.19  3.000
 KPW  C28  C29  C30  118.11  3.000
 KPW  C27  C28  C29  120.98  3.000
 KPW  C27  C28  N34  116.46  3.000
 KPW  C29  C28  N34  122.55  3.000
 KPW  N26  C27  C28  119.57  3.000
 KPW  N26  C27  C18  111.44  3.000
 KPW  C28  C27  C18  128.96  3.000
 KPW  N25  N26  C27  104.45  3.000
 KPW  C19  N25  C24  114.86  3.000
 KPW  C19  N25  N26  114.27  3.000
 KPW  C24  N25  N26  130.82  3.000
 KPW  H18  C24  H17  108.51  3.000
 KPW  H18  C24  C21  113.07  3.000
 KPW  H17  C24  C21  112.49  3.000
 KPW  H18  C24  N25  111.14  3.000
 KPW  H17  C24  N25  110.03  3.000
 KPW  C21  C24  N25  101.47  3.000
 KPW  C20  C21  C23  112.05  3.000
 KPW  C20  C21  C22  109.35  3.000
 KPW  C23  C21  C22  110.31  3.000
 KPW  C22  C21  C24  109.30  3.000
 KPW  C20  C21  C24  103.89  3.000
 KPW  C23  C21  C24  111.74  3.000
 KPW  H21  C22  H20  107.73  3.000
 KPW  H21  C22  H19  107.55  3.000
 KPW  H20  C22  H19  107.92  3.000
 KPW  H21  C22  C21  112.02  3.000
 KPW  H20  C22  C21  110.74  3.000
 KPW  H19  C22  C21  110.71  3.000
 KPW  H24  C23  H23  108.06  3.000
 KPW  H24  C23  H22  107.62  3.000
 KPW  H23  C23  H22  107.87  3.000
 KPW  H24  C23  C21  111.10  3.000
 KPW  H23  C23  C21  111.38  3.000
 KPW  H22  C23  C21  110.65  3.000
 KPW  H26  C20  H25  107.14  3.000
 KPW  H26  C20  C19  110.31  3.000
 KPW  H25  C20  C19  113.39  3.000
 KPW  H26  C20  C21  111.31  3.000
 KPW  H25  C20  C21  112.23  3.000
 KPW  C19  C20  C21  102.51  3.000
 KPW  C20  C19  N25  109.77  3.000
 KPW  C20  C19  C18  143.64  3.000
 KPW  N25  C19  C18  106.59  3.000
 KPW  C14  N13  C12  117.56  3.000
 KPW  S2   C5   C10  120.57  3.000
 KPW  S2   C5   C6   119.38  3.000
 KPW  C10  C5   C6   120.01  3.000
 KPW  O4   S2   C5   109.76  3.000
 KPW  O4   S2   O3   117.96  3.000
 KPW  C5   S2   O3   108.01  3.000
 KPW  O4   S2   N1   105.40  3.000
 KPW  O3   S2   N1   112.85  3.000
 KPW  C5   S2   N1   101.63  3.000
 KPW  H13  C33  H12  107.00  3.000
 KPW  H13  C33  H11  108.43  3.000
 KPW  H12  C33  H11  108.52  3.000
 KPW  H13  C33  C32  111.01  3.000
 KPW  H12  C33  C32  111.17  3.000
 KPW  H11  C33  C32  110.57  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 KPW  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 KPW  CONST_02  C9   C10  C5   C6      0.00   0.0  0
 KPW  CONST_03  C10  C9   C8   C7      0.00   0.0  0
 KPW  CONST_04  C10  C5   C6   C7      0.00   0.0  0
 KPW  CONST_05  C5   C10  C9   C8      0.00   0.0  0
 KPW  CONST_06  C5   C6   C7   C8      0.00   0.0  0
 KPW  CONST_07  C18  C16  C17  C12   180.00   0.0  0
 KPW  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 KPW  CONST_09  C15  C14  N13  C12     0.00   0.0  0
 KPW  CONST_10  C18  C16  C15  C14   180.00   0.0  0
 KPW  CONST_11  C17  C16  C15  C14     0.00   0.0  0
 KPW  CONST_12  C17  C12  N13  C14     0.00   0.0  0
 KPW  CONST_15  C28  C27  C18  C16     0.00   0.0  0
 KPW  CONST_16  N26  C27  C18  C16   180.00   0.0  0
 KPW  CONST_17  N25  C19  C18  C16   180.00   0.0  0
 KPW  CONST_18  N13  C12  C17  C16     0.00   0.0  0
 KPW  CONST_19  N13  C14  C15  C16     0.00   0.0  0
 KPW  CONST_24  N25  N26  C27  C18     0.00   0.0  0
 KPW  CONST_25  N26  N25  C19  C18     0.00   0.0  0
 KPW  CONST_26  C29  C30  C31  C32     0.00   0.0  0
 KPW  CONST_27  C29  C28  N34  C32     0.00   0.0  0
 KPW  CONST_28  C27  C28  N34  C32   180.00   0.0  0
 KPW  CONST_29  C30  C31  C32  N34     0.00   0.0  0
 KPW  CONST_30  C30  C29  C28  N34     0.00   0.0  0
 KPW  CONST_32  C28  N34  C32  C31     0.00   0.0  0
 KPW  CONST_33  C28  C29  C30  C31     0.00   0.0  0
 KPW  CONST_34  C27  C28  C29  C30   180.00   0.0  0
 KPW  CONST_36  N25  N26  C27  C28   180.00   0.0  0
 KPW  CONST_37  C19  C18  C27  C28   180.00   0.0  0
 KPW  CONST_38  C19  N25  N26  C27     0.00   0.0  0
 KPW  CONST_39  N25  C19  C18  C27     0.00   0.0  0
 KPW  CONST_40  C19  C18  C27  N26     0.00   0.0  0
 KPW  CONST_41  C20  C19  C18  C16     0.00   0.0  0
 KPW  CONST_42  N11  C8   C7   C6    180.00   0.0  0
 KPW  CONST_43  S2   C5   C6   C7    180.00   0.0  0
 KPW  CONST_44  C16  C17  C12  N11   180.00   0.0  0
 KPW  CONST_45  C14  N13  C12  N11   180.00   0.0  0
 KPW  CONST_46  C10  C9   C8   N11   180.00   0.0  0
 KPW  CONST_47  S2   C5   C10  C9    180.00   0.0  0
 KPW  CONST_48  C30  C31  C32  C33   180.00   0.0  0
 KPW  CONST_49  C28  N34  C32  C33   180.00   0.0  0
 KPW  CONST_50  H7   C10  C5   C6    180.00   0.0  0
 KPW  CONST_51  H6   C9   C8   C7    180.00   0.0  0
 KPW  CONST_52  H3   C6   C7   C8    180.00   0.0  0
 KPW  CONST_53  H4   C7   C8   C9    180.00   0.0  0
 KPW  CONST_54  H8   C14  N13  C12   180.00   0.0  0
 KPW  CONST_55  H10  C17  C16  C15   180.00   0.0  0
 KPW  CONST_56  H9   C15  C16  C17   180.00   0.0  0
 KPW  CONST_57  H15  C30  C31  C32   180.00   0.0  0
 KPW  CONST_58  H14  C31  C32  N34   180.00   0.0  0
 KPW  CONST_59  H16  C29  C28  N34   180.00   0.0  0
 KPW  Var_01    C21  C20  C19  C18  -164.12  30.0  1
 KPW  Var_02    C21  C24  N25  N26   164.79  30.0  1
 KPW  Var_03    C20  C21  C24  N25    25.90  30.0  1
 KPW  Var_04    C19  C20  C21  C24   -25.48  30.0  1
 KPW  Var_05    C12  N11  C8   C7   -175.66  30.0  2
 KPW  Var_06    C17  C12  N11  C8    177.86  30.0  1
 KPW  Var_07    C10  C5   S2   N1    112.78  30.0  3
 KPW  Var_08    H11  C33  C32  N34     5.10  30.0  2
 KPW  Var_09    H22  C23  C21  C24  -178.21  30.0  3
 KPW  Var_10    H19  C22  C21  C24   175.83  30.0  3
 KPW  Var_11    H1   N1   S2   C5    163.68  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 KPW  plan-1  C6   0.020
 KPW  plan-1  C7   0.020
 KPW  plan-1  C8   0.020
 KPW  plan-1  N11  0.020
 KPW  plan-1  C9   0.020
 KPW  plan-1  C10  0.020
 KPW  plan-1  C5   0.020
 KPW  plan-1  S2   0.020
 KPW  plan-1  H3   0.020
 KPW  plan-1  H4   0.020
 KPW  plan-1  H6   0.020
 KPW  plan-1  H7   0.020
 KPW  plan-2  N11  0.020
 KPW  plan-2  C12  0.020
 KPW  plan-2  C14  0.020
 KPW  plan-2  C15  0.020
 KPW  plan-2  C16  0.020
 KPW  plan-2  C17  0.020
 KPW  plan-2  C18  0.020
 KPW  plan-2  N13  0.020
 KPW  plan-2  H8   0.020
 KPW  plan-2  H9   0.020
 KPW  plan-2  H10  0.020
 KPW  plan-3  C16  0.020
 KPW  plan-3  C18  0.020
 KPW  plan-3  C28  0.020
 KPW  plan-3  C27  0.020
 KPW  plan-3  N26  0.020
 KPW  plan-3  N25  0.020
 KPW  plan-3  C24  0.020
 KPW  plan-3  C20  0.020
 KPW  plan-3  C19  0.020
 KPW  plan-4  C32  0.020
 KPW  plan-4  N34  0.020
 KPW  plan-4  C31  0.020
 KPW  plan-4  C30  0.020
 KPW  plan-4  C29  0.020
 KPW  plan-4  C28  0.020
 KPW  plan-4  C27  0.020
 KPW  plan-4  H14  0.020
 KPW  plan-4  H15  0.020
 KPW  plan-4  H16  0.020
 KPW  plan-4  C33  0.020

