# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 14:34:25 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: 4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)C(=O)Nc2cc(nn2c3ccccc3)c4ccccc4
#
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
 KWY  KWY  4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide  ligand  55  30  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KWY
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
 KWY  C1   C  CH3   0  -0.631   7.1304   0.7670   1.4574
 KWY  C2   C  CT    0  -0.178   6.6412   0.4001   0.0495
 KWY  C3   C  CH3   0  -0.632   7.3215   1.3119  -0.9803
 KWY  C4   C  CH3   0  -0.666   7.0474  -1.0442  -0.2432
 KWY  C5   C  CR6   0   0.202   5.1331   0.6022  -0.0173
 KWY  C6   C  CR16  0  -0.297   4.5904   1.8677   0.2279
 KWY  C7   C  CR16  0  -0.248   3.2286   2.0945   0.1800
 KWY  C8   C  CR6   0  -0.068   2.3475   1.0509  -0.1006
 KWY  C11  C  C     0   0.533   0.8925   1.3503  -0.1651
 KWY  N13  N  NH1   0  -0.769   0.0727   0.2921   0.0990
 KWY  C15  C  CR15  0  -0.564  -2.2206   1.3461  -0.0242
 KWY  C16  C  CR5   0   0.298  -3.4725   0.6927  -0.0326
 KWY  C19  C  CR6   0   0.282  -1.5089  -2.1587   0.0549
 KWY  C21  C  CR16  0  -0.247  -0.1096  -3.8722  -0.8712
 KWY  C23  C  CR16  0  -0.255  -1.4393  -4.3225   1.0807
 KWY  C24  C  CR16  0  -0.261  -1.9302  -3.0262   1.0549
 KWY  C27  C  CR16  0  -0.236  -6.2041   3.2592  -0.3374
 KWY  C30  C  CR16  0  -0.292  -5.9528   0.5320   0.0960
 KWY  C9   C  CR16  0  -0.258   2.8740  -0.2110  -0.3545
 KWY  C10  C  CR16  0  -0.324   4.2444  -0.4274  -0.3143
 KWY  O12  O  O     0  -0.445   0.4662   2.4570  -0.4326
 KWY  C14  C  CR5   0   0.669  -1.3046   0.3222   0.0245
 KWY  N17  N  N     0  -0.311  -3.3302  -0.6181   0.0053
 KWY  N18  N  NR5   0  -0.456  -2.0114  -0.8371   0.0264
 KWY  C20  C  CR16  0  -0.297  -0.6085  -2.5777  -0.9174
 KWY  C22  C  CR16  0  -0.247  -0.5249  -4.7459   0.1241
 KWY  C25  C  CR6   0   0.060  -4.8030   1.3061  -0.0754
 KWY  C26  C  CR16  0  -0.331  -4.9456   2.6768  -0.2918
 KWY  C28  C  CR16  0  -0.266  -7.3414   2.4812  -0.1684
 KWY  C29  C  CR16  0  -0.238  -7.2091   1.1147   0.0480
 KWY  H1   H  HCH3  0   0.231   6.6497   0.1478   2.2168
 KWY  H2   H  HCH3  0   0.231   8.2089   0.6155   1.5333
 KWY  H3   H  HCH3  0   0.230   6.9285   1.8107   1.7002
 KWY  H4   H  HCH3  0   0.230   7.0977   2.3658  -0.8091
 KWY  H5   H  HCH3  0   0.231   8.4055   1.1935  -0.9253
 KWY  H6   H  HCH3  0   0.232   7.0067   1.0634  -1.9953
 KWY  H7   H  HCH3  0   0.232   6.7487  -1.3607  -1.2444
 KWY  H8   H  HCH3  0   0.240   8.1328  -1.1363  -0.1832
 KWY  H9   H  HCH3  0   0.232   6.6203  -1.7453   0.4758
 KWY  H10  H  HCR6  0   0.255   5.2414   2.7014   0.4606
 KWY  H11  H  HCR6  0   0.261   2.8461   3.0885   0.3715
 KWY  H12  H  HNH1  0   0.430   0.4910  -0.5576   0.4487
 KWY  H13  H  HCR5  0   0.281  -2.0234   2.4019  -0.0204
 KWY  H14  H  HCR6  0   0.271   0.5912  -4.2004  -1.6271
 KWY  H15  H  HCR6  0   0.269  -1.7647  -5.0007   1.8581
 KWY  H16  H  HCR6  0   0.277  -2.6323  -2.6883   1.8055
 KWY  H17  H  HCR6  0   0.259  -6.2947   4.3244  -0.5056
 KWY  H18  H  HCR6  0   0.253  -5.8623  -0.5329   0.2660
 KWY  H19  H  HCR6  0   0.245   2.2360  -1.0480  -0.6135
 KWY  H20  H  HCR6  0   0.262   4.6066  -1.4225  -0.5304
 KWY  H21  H  HCR6  0   0.288  -0.3122  -1.9107  -1.7173
 KWY  H22  H  HCR6  0   0.267  -0.1385  -5.7559   0.1544
 KWY  H23  H  HCR6  0   0.253  -4.0712   3.2997  -0.4311
 KWY  H24  H  HCR6  0   0.258  -8.3231   2.9351  -0.2055
 KWY  H25  H  HCR6  0   0.258  -8.0890   0.4995   0.1850

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
 KWY  C21  C22  aromatic  1.388  0.020  1.388
 KWY  C21  C20  aromatic  1.388  0.020  1.388
 KWY  C3   C2   single    1.535  0.020  1.535
 KWY  C22  C23  aromatic  1.389  0.020  1.389
 KWY  C20  C19  aromatic  1.390  0.020  1.390
 KWY  C4   C2   single    1.529  0.020  1.529
 KWY  C10  C9   aromatic  1.388  0.020  1.388
 KWY  C10  C5   aromatic  1.392  0.020  1.392
 KWY  C23  C24  aromatic  1.386  0.020  1.386
 KWY  C2   C5   single    1.523  0.020  1.523
 KWY  C2   C1   single    1.535  0.020  1.535
 KWY  C9   C8   aromatic  1.391  0.020  1.391
 KWY  C19  C24  aromatic  1.389  0.020  1.389
 KWY  C19  N18  single    1.414  0.020  1.414
 KWY  C5   C6   aromatic  1.399  0.020  1.399
 KWY  N13  C14  single    1.380  0.020  1.380
 KWY  N13  C11  single    1.364  0.020  1.364
 KWY  N18  C14  aromatic  1.358  0.020  1.358
 KWY  N18  N17  aromatic  1.337  0.020  1.337
 KWY  C14  C15  aromatic  1.375  0.020  1.375
 KWY  N17  C16  aromatic  1.319  0.020  1.319
 KWY  C8   C11  single    1.487  0.020  1.487
 KWY  C8   C7   aromatic  1.394  0.020  1.394
 KWY  C15  C16  aromatic  1.412  0.020  1.412
 KWY  C16  C25  single    1.466  0.020  1.466
 KWY  C6   C7   aromatic  1.381  0.020  1.381
 KWY  C11  O12  double    1.216  0.020  1.216
 KWY  C30  C25  aromatic  1.397  0.020  1.397
 KWY  C30  C29  aromatic  1.386  0.020  1.386
 KWY  C25  C26  aromatic  1.395  0.020  1.395
 KWY  C29  C28  aromatic  1.390  0.020  1.390
 KWY  C26  C27  aromatic  1.387  0.020  1.387
 KWY  C28  C27  aromatic  1.388  0.020  1.388
 KWY  C1   H1   single    0.970  0.020  1.090
 KWY  C1   H2   single    0.970  0.020  1.090
 KWY  C1   H3   single    0.970  0.020  1.090
 KWY  C3   H4   single    0.970  0.020  1.090
 KWY  C3   H5   single    0.970  0.020  1.090
 KWY  C3   H6   single    0.970  0.020  1.090
 KWY  C4   H7   single    0.970  0.020  1.090
 KWY  C4   H8   single    0.970  0.020  1.090
 KWY  C4   H9   single    0.970  0.020  1.090
 KWY  C6   H10  single    0.930  0.020  1.080
 KWY  C7   H11  single    0.930  0.020  1.080
 KWY  N13  H12  single    0.860  0.020  1.020
 KWY  C15  H13  single    0.930  0.020  1.080
 KWY  C21  H14  single    0.930  0.020  1.080
 KWY  C23  H15  single    0.930  0.020  1.080
 KWY  C24  H16  single    0.930  0.020  1.080
 KWY  C27  H17  single    0.930  0.020  1.080
 KWY  C30  H18  single    0.930  0.020  1.080
 KWY  C9   H19  single    0.930  0.020  1.080
 KWY  C10  H20  single    0.930  0.020  1.080
 KWY  C20  H21  single    0.930  0.020  1.080
 KWY  C22  H22  single    0.930  0.020  1.080
 KWY  C26  H23  single    0.930  0.020  1.080
 KWY  C28  H24  single    0.930  0.020  1.080
 KWY  C29  H25  single    0.930  0.020  1.080

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
 KWY  H3   C1   H2   107.47  3.000
 KWY  H3   C1   H1   107.85  3.000
 KWY  H2   C1   H1   107.94  3.000
 KWY  H3   C1   C2   111.96  3.000
 KWY  H2   C1   C2   110.21  3.000
 KWY  H1   C1   C2   111.24  3.000
 KWY  C5   C2   C4   112.34  3.000
 KWY  C5   C2   C3   109.31  3.000
 KWY  C4   C2   C3   108.37  3.000
 KWY  C5   C2   C1   108.91  3.000
 KWY  C4   C2   C1   108.47  3.000
 KWY  C3   C2   C1   109.40  3.000
 KWY  H6   C3   H5   107.97  3.000
 KWY  H6   C3   H4   107.87  3.000
 KWY  H5   C3   H4   107.49  3.000
 KWY  H6   C3   C2   111.16  3.000
 KWY  H5   C3   C2   109.99  3.000
 KWY  H4   C3   C2   112.19  3.000
 KWY  H9   C4   H8   107.39  3.000
 KWY  H9   C4   H7   108.11  3.000
 KWY  H8   C4   H7   107.35  3.000
 KWY  H9   C4   C2   112.13  3.000
 KWY  H8   C4   C2   109.49  3.000
 KWY  H7   C4   C2   112.14  3.000
 KWY  C10  C5   C6   117.32  3.000
 KWY  C6   C5   C2   119.77  3.000
 KWY  C10  C5   C2   122.91  3.000
 KWY  H10  C6   C7   118.27  3.000
 KWY  H10  C6   C5   120.07  3.000
 KWY  C7   C6   C5   121.66  3.000
 KWY  H11  C7   C8   119.99  3.000
 KWY  H11  C7   C6   119.54  3.000
 KWY  C8   C7   C6   120.47  3.000
 KWY  C9   C8   C11  123.05  3.000
 KWY  C11  C8   C7   118.44  3.000
 KWY  C9   C8   C7   118.47  3.000
 KWY  O12  C11  N13  122.55  3.000
 KWY  O12  C11  C8   122.41  3.000
 KWY  N13  C11  C8   115.05  3.000
 KWY  H12  N13  C14  116.78  3.000
 KWY  H12  N13  C11  118.09  3.000
 KWY  C14  N13  C11  124.92  3.000
 KWY  H13  C15  C14  127.57  3.000
 KWY  H13  C15  C16  128.14  3.000
 KWY  C14  C15  C16  104.26  3.000
 KWY  C25  C16  N17  120.98  3.000
 KWY  C25  C16  C15  127.68  3.000
 KWY  N17  C16  C15  111.34  3.000
 KWY  C20  C19  N18  119.85  3.000
 KWY  N18  C19  C24  119.36  3.000
 KWY  C20  C19  C24  120.78  3.000
 KWY  H14  C21  C22  120.26  3.000
 KWY  H14  C21  C20  119.50  3.000
 KWY  C22  C21  C20  120.23  3.000
 KWY  H15  C23  C22  120.11  3.000
 KWY  H15  C23  C24  119.54  3.000
 KWY  C22  C23  C24  120.34  3.000
 KWY  H16  C24  C23  120.58  3.000
 KWY  H16  C24  C19  120.08  3.000
 KWY  C23  C24  C19  119.34  3.000
 KWY  H17  C27  C28  120.13  3.000
 KWY  H17  C27  C26  119.62  3.000
 KWY  C28  C27  C26  120.25  3.000
 KWY  H18  C30  C29  119.68  3.000
 KWY  H18  C30  C25  119.72  3.000
 KWY  C29  C30  C25  120.60  3.000
 KWY  H19  C9   C10  117.88  3.000
 KWY  H19  C9   C8   121.43  3.000
 KWY  C10  C9   C8   120.67  3.000
 KWY  H20  C10  C9   117.95  3.000
 KWY  H20  C10  C5   120.64  3.000
 KWY  C9   C10  C5   121.41  3.000
 KWY  N18  C14  C15  106.81  3.000
 KWY  C15  C14  N13  133.11  3.000
 KWY  N18  C14  N13  120.06  3.000
 KWY  N18  N17  C16  105.64  3.000
 KWY  N17  N18  C14  111.94  3.000
 KWY  N17  N18  C19  120.25  3.000
 KWY  C14  N18  C19  127.81  3.000
 KWY  H21  C20  C21  120.04  3.000
 KWY  H21  C20  C19  120.56  3.000
 KWY  C21  C20  C19  119.38  3.000
 KWY  H22  C22  C23  120.02  3.000
 KWY  H22  C22  C21  120.06  3.000
 KWY  C23  C22  C21  119.92  3.000
 KWY  C26  C25  C30  118.65  3.000
 KWY  C26  C25  C16  120.57  3.000
 KWY  C30  C25  C16  120.78  3.000
 KWY  H23  C26  C25  120.19  3.000
 KWY  H23  C26  C27  119.13  3.000
 KWY  C25  C26  C27  120.68  3.000
 KWY  H24  C28  C29  120.27  3.000
 KWY  H24  C28  C27  120.26  3.000
 KWY  C29  C28  C27  119.47  3.000
 KWY  H25  C29  C28  120.08  3.000
 KWY  H25  C29  C30  119.58  3.000
 KWY  C28  C29  C30  120.34  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
 KWY  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 KWY  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 KWY  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 KWY  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 KWY  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 KWY  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 KWY  CONST_07  C19  N18  C14  C15   180.00   0.0  0
 KWY  CONST_08  N17  N18  C14  C15     0.00   0.0  0
 KWY  CONST_09  N18  N17  C16  C15     0.00   0.0  0
 KWY  CONST_10  C30  C25  C16  C15   180.00   0.0  0
 KWY  CONST_11  C26  C25  C16  C15     0.00   0.0  0
 KWY  CONST_12  C19  N18  N17  C16   180.00   0.0  0
 KWY  CONST_13  C14  N18  N17  C16     0.00   0.0  0
 KWY  CONST_14  N18  C14  C15  C16     0.00   0.0  0
 KWY  CONST_15  C29  C30  C25  C16   180.00   0.0  0
 KWY  CONST_16  C27  C26  C25  C16   180.00   0.0  0
 KWY  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 KWY  CONST_18  C22  C23  C24  C19     0.00   0.0  0
 KWY  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 KWY  CONST_20  C24  C19  C20  C21     0.00   0.0  0
 KWY  CONST_21  N18  C19  C20  C21   180.00   0.0  0
 KWY  CONST_22  C20  C21  C22  C23     0.00   0.0  0
 KWY  CONST_23  C20  C19  C24  C23     0.00   0.0  0
 KWY  CONST_24  N18  C19  C24  C23   180.00   0.0  0
 KWY  CONST_27  C30  C25  C26  C27     0.00   0.0  0
 KWY  CONST_28  C30  C29  C28  C27     0.00   0.0  0
 KWY  CONST_29  N17  C16  C25  C30     0.00   0.0  0
 KWY  CONST_31  N17  C16  C15  C14     0.00   0.0  0
 KWY  CONST_32  C25  C16  C15  C14   180.00   0.0  0
 KWY  CONST_34  C26  C25  C16  N17   180.00   0.0  0
 KWY  CONST_35  C25  C16  N17  N18   180.00   0.0  0
 KWY  CONST_36  C28  C29  C30  C25     0.00   0.0  0
 KWY  CONST_37  C28  C27  C26  C25     0.00   0.0  0
 KWY  CONST_38  C29  C30  C25  C26     0.00   0.0  0
 KWY  CONST_39  C29  C28  C27  C26     0.00   0.0  0
 KWY  CONST_40  C9   C10  C5   C2    180.00   0.0  0
 KWY  CONST_41  C7   C6   C5   C2    180.00   0.0  0
 KWY  CONST_42  C11  C8   C7   C6    180.00   0.0  0
 KWY  CONST_43  C10  C9   C8   C11   180.00   0.0  0
 KWY  CONST_44  C19  N18  C14  N13     0.00   0.0  0
 KWY  CONST_45  N17  N18  C14  N13   180.00   0.0  0
 KWY  CONST_46  C16  C15  C14  N13   180.00   0.0  0
 KWY  CONST_47  H19  C9   C10  C5    180.00   0.0  0
 KWY  CONST_48  H11  C7   C6   C5    180.00   0.0  0
 KWY  CONST_49  H20  C10  C5   C6    180.00   0.0  0
 KWY  CONST_50  H10  C6   C7   C8    180.00   0.0  0
 KWY  CONST_51  H18  C30  C25  C16     0.00   0.0  0
 KWY  CONST_52  H23  C26  C25  C16     0.00   0.0  0
 KWY  CONST_53  H14  C21  C20  C19   180.00   0.0  0
 KWY  CONST_54  H15  C23  C24  C19   180.00   0.0  0
 KWY  CONST_55  H22  C22  C23  C24   180.00   0.0  0
 KWY  CONST_56  H21  C20  C19  C24   180.00   0.0  0
 KWY  CONST_57  H25  C29  C28  C27   180.00   0.0  0
 KWY  CONST_58  H24  C28  C29  C30   180.00   0.0  0
 KWY  CONST_59  H13  C15  C16  N17   180.00   0.0  0
 KWY  CONST_60  H16  C24  C19  N18     0.00   0.0  0
 KWY  CONST_61  H17  C27  C26  C25   180.00   0.0  0
 KWY  CONST_62  C14  N13  C11  C8    180.00   0.0  0
 KWY  CONST_63  N18  C14  N13  C11   180.00   0.0  0
 KWY  CONST_66  C14  N13  C11  O12     0.00   0.0  0
 KWY  Var_01    C10  C5   C2   C1   -120.23  30.0  2
 KWY  Var_02    N13  C11  C8   C7   -154.60  30.0  2
 KWY  Var_03    H4   C3   C2   C5     59.06  30.0  3
 KWY  Var_04    H7   C4   C2   C5     60.95  30.0  3
 KWY  Var_05    H1   C1   C2   C5     59.49  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
 KWY  plan-1  N13  0.020
 KWY  plan-1  C15  0.020
 KWY  plan-1  C16  0.020
 KWY  plan-1  C19  0.020
 KWY  plan-1  C14  0.020
 KWY  plan-1  N17  0.020
 KWY  plan-1  N18  0.020
 KWY  plan-1  C25  0.020
 KWY  plan-1  H13  0.020
 KWY  plan-2  C19  0.020
 KWY  plan-2  C21  0.020
 KWY  plan-2  C23  0.020
 KWY  plan-2  C24  0.020
 KWY  plan-2  N18  0.020
 KWY  plan-2  C20  0.020
 KWY  plan-2  C22  0.020
 KWY  plan-2  H14  0.020
 KWY  plan-2  H15  0.020
 KWY  plan-2  H16  0.020
 KWY  plan-2  H21  0.020
 KWY  plan-2  H22  0.020
 KWY  plan-3  C16  0.020
 KWY  plan-3  C27  0.020
 KWY  plan-3  C30  0.020
 KWY  plan-3  C25  0.020
 KWY  plan-3  C26  0.020
 KWY  plan-3  C28  0.020
 KWY  plan-3  C29  0.020
 KWY  plan-3  H17  0.020
 KWY  plan-3  H18  0.020
 KWY  plan-3  H23  0.020
 KWY  plan-3  H24  0.020
 KWY  plan-3  H25  0.020
 KWY  plan-4  C2   0.020
 KWY  plan-4  C5   0.020
 KWY  plan-4  C6   0.020
 KWY  plan-4  C7   0.020
 KWY  plan-4  C8   0.020
 KWY  plan-4  C11  0.020
 KWY  plan-4  C9   0.020
 KWY  plan-4  C10  0.020
 KWY  plan-4  H10  0.020
 KWY  plan-4  H11  0.020
 KWY  plan-4  H19  0.020
 KWY  plan-4  H20  0.020
 KWY  plan-5  C8   0.020
 KWY  plan-5  C11  0.020
 KWY  plan-5  N13  0.020
 KWY  plan-5  O12  0.020
 KWY  plan-5  C14  0.020
 KWY  plan-5  H12  0.020

