# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 16:21:54 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=C(Nc2cc[nH]n2)Nc3n1nc(c4ccccc4)c3c5ccccc5
#
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
 WBM  WBM  2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one  ligand  44  28  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WBM
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
 WBM  C10   C  CR15  0  -0.540  -6.5220  7.4617  -49.1051
 WBM  C13   C  CR5   0  -0.244  -3.3361  5.1196  -43.8039
 WBM  C15   C  CR16  0  -0.329  -5.1661  6.6413  -43.0826
 WBM  C17   C  CR16  0  -0.264  -6.8767  5.9018  -41.5606
 WBM  C20   C  CR5   0   0.312  -2.1070  4.5228  -43.4154
 WBM  C21   C  CR6   0   0.037  -1.7060  4.0847  -42.0735
 WBM  C22   C  CR16  0  -0.299  -2.0560  4.8266  -40.9454
 WBM  C24   C  CR16  0  -0.260  -0.9000  3.2617  -39.5288
 WBM  C26   C  CR16  0  -0.290  -0.9422  2.9289  -41.9115
 WBM  C02   C  CR6   0   0.555  -1.3784  4.9431  -46.7915
 WBM  C03   C  CR16  0  -0.631  -2.2754  5.5093  -47.7367
 WBM  C04   C  CR6   0   0.689  -3.5391  5.9446  -47.3916
 WBM  C06   C  CR5   0   0.557  -5.6702  6.9425  -48.1133
 WBM  C09   C  CR15  0   0.064  -7.6679  7.7828  -48.4151
 WBM  C12   C  CR56  0   0.715  -3.1590  5.3379  -45.1526
 WBM  C14   C  CR6   0   0.029  -4.5466  5.3920  -43.0235
 WBM  C16   C  CR16  0  -0.237  -6.3252  6.8925  -42.3606
 WBM  C18   C  CR16  0  -0.236  -6.2648  4.6558  -41.4908
 WBM  C19   C  CR16  0  -0.301  -5.1140  4.4007  -42.2202
 WBM  C23   C  CR16  0  -0.238  -1.6551  4.4171  -39.6825
 WBM  C25   C  CR16  0  -0.240  -0.5434  2.5202  -40.6477
 WBM  N05   N  NH1   0  -0.776  -4.3833  6.4718  -48.3111
 WBM  N07   N  N     0  -0.374  -6.2467  6.9485  -46.9253
 WBM  N08   N  NR15  0  -0.414  -7.4582  7.4620  -47.1342
 WBM  N11   N  NR16  0  -0.791  -3.9699  5.8540  -46.1119
 WBM  N27   N  N     0  -0.316  -1.2732  4.3917  -44.4289
 WBM  N28   N  N     0  -0.456  -1.9246  4.8897  -45.4867
 WBM  H101  H  HCR5  0   0.279  -6.3255  7.5803  -50.1572
 WBM  H151  H  HCR6  0   0.256  -4.7289  7.4321  -43.6811
 WBM  H171  H  HCR6  0   0.256  -7.7775  6.0982  -40.9938
 WBM  H221  H  HCR6  0   0.258  -2.6301  5.7379  -41.0524
 WBM  H241  H  HCR6  0   0.257  -0.5906  2.9414  -38.5423
 WBM  H261  H  HCR6  0   0.251  -0.6673  2.3420  -42.7785
 WBM  H031  H  HCR6  0   0.284  -1.9460  5.5927  -48.7626
 WBM  H091  H  HCR5  0   0.304  -8.5984  8.2098  -48.7508
 WBM  H161  H  HCR6  0   0.256  -6.7915  7.8675  -42.4177
 WBM  H181  H  HCR6  0   0.256  -6.6911  3.8762  -40.8726
 WBM  H191  H  HCR6  0   0.251  -4.6529  3.4222  -42.1730
 WBM  H231  H  HCR6  0   0.257  -1.9296  5.0060  -38.8170
 WBM  H251  H  HCR6  0   0.256   0.0445  1.6183  -40.5365
 WBM  H051  H  HNH1  0   0.436  -4.0326  6.5251  -49.2552
 WBM  H081  H  HNR5  0   0.427  -8.0943  7.5661  -46.3600
 WBM  H111  H  HNR6  0   0.460  -4.9123  6.1789  -45.8821
 WBM  O01   O  O     0  -0.465  -0.2533  4.5248  -46.9947

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
 WBM  C10  C09   aromatic  1.376  0.020  1.376
 WBM  C10  C06   aromatic  1.407  0.020  1.407
 WBM  N05  C06   single    1.384  0.020  1.384
 WBM  N05  C04   single    1.355  0.020  1.355
 WBM  C09  N08   aromatic  1.337  0.020  1.337
 WBM  C06  N07   aromatic  1.321  0.020  1.321
 WBM  C03  C04   double    1.380  0.020  1.380
 WBM  C03  C02   single    1.421  0.020  1.421
 WBM  C04  N11   single    1.353  0.020  1.353
 WBM  N08  N07   aromatic  1.332  0.020  1.332
 WBM  O01  C02   double    1.217  0.020  1.217
 WBM  C02  N28   single    1.416  0.020  1.416
 WBM  N11  C12   single    1.358  0.020  1.358
 WBM  N28  C12   aromatic  1.355  0.020  1.355
 WBM  N28  N27   aromatic  1.338  0.020  1.338
 WBM  C12  C13   aromatic  1.378  0.020  1.378
 WBM  N27  C20   aromatic  1.319  0.020  1.319
 WBM  C13  C20   aromatic  1.420  0.020  1.420
 WBM  C13  C14   single    1.466  0.020  1.466
 WBM  C15  C14   aromatic  1.396  0.020  1.396
 WBM  C15  C16   aromatic  1.388  0.020  1.388
 WBM  C20  C21   single    1.467  0.020  1.467
 WBM  C14  C19   aromatic  1.396  0.020  1.396
 WBM  C16  C17   aromatic  1.388  0.020  1.388
 WBM  C19  C18   aromatic  1.386  0.020  1.386
 WBM  C21  C26   aromatic  1.395  0.020  1.395
 WBM  C21  C22   aromatic  1.395  0.020  1.395
 WBM  C26  C25   aromatic  1.387  0.020  1.387
 WBM  C17  C18   aromatic  1.390  0.020  1.390
 WBM  C22  C23   aromatic  1.387  0.020  1.387
 WBM  C25  C24   aromatic  1.389  0.020  1.389
 WBM  C23  C24   aromatic  1.389  0.020  1.389
 WBM  C10  H101  single    0.930  0.020  1.080
 WBM  C15  H151  single    0.930  0.020  1.080
 WBM  C17  H171  single    0.930  0.020  1.080
 WBM  C22  H221  single    0.930  0.020  1.080
 WBM  C24  H241  single    0.930  0.020  1.080
 WBM  C26  H261  single    0.930  0.020  1.080
 WBM  C03  H031  single    0.930  0.020  1.080
 WBM  C09  H091  single    0.930  0.020  1.080
 WBM  C16  H161  single    0.930  0.020  1.080
 WBM  C18  H181  single    0.930  0.020  1.080
 WBM  C19  H191  single    0.930  0.020  1.080
 WBM  C23  H231  single    0.930  0.020  1.080
 WBM  C25  H251  single    0.930  0.020  1.080
 WBM  N05  H051  single    0.860  0.020  1.020
 WBM  N08  H081  single    0.860  0.020  1.020
 WBM  N11  H111  single    0.860  0.020  1.020

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
 WBM  H101  C10  C09  128.05  3.000
 WBM  H101  C10  C06  128.24  3.000
 WBM  C09   C10  C06  103.71  3.000
 WBM  C14   C13  C12  126.72  3.000
 WBM  C14   C13  C20  130.32  3.000
 WBM  C12   C13  C20  102.89  3.000
 WBM  H151  C15  C16  119.47  3.000
 WBM  H151  C15  C14  119.83  3.000
 WBM  C16   C15  C14  120.69  3.000
 WBM  H171  C17  C18  120.19  3.000
 WBM  H171  C17  C16  120.21  3.000
 WBM  C18   C17  C16  119.60  3.000
 WBM  N27   C20  C21  120.02  3.000
 WBM  C21   C20  C13  127.73  3.000
 WBM  N27   C20  C13  112.25  3.000
 WBM  C26   C21  C22  118.97  3.000
 WBM  C22   C21  C20  120.81  3.000
 WBM  C26   C21  C20  120.21  3.000
 WBM  H221  C22  C23  119.47  3.000
 WBM  H221  C22  C21  120.07  3.000
 WBM  C23   C22  C21  120.45  3.000
 WBM  H241  C24  C25  120.19  3.000
 WBM  H241  C24  C23  120.17  3.000
 WBM  C25   C24  C23  119.64  3.000
 WBM  H261  C26  C25  119.80  3.000
 WBM  H261  C26  C21  119.70  3.000
 WBM  C25   C26  C21  120.50  3.000
 WBM  O01   C02  N28  119.83  3.000
 WBM  N28   C02  C03  112.63  3.000
 WBM  O01   C02  C03  127.54  3.000
 WBM  H031  C03  C04  119.48  3.000
 WBM  H031  C03  C02  118.03  3.000
 WBM  C04   C03  C02  122.50  3.000
 WBM  N11   C04  N05  118.00  3.000
 WBM  N11   C04  C03  120.45  3.000
 WBM  N05   C04  C03  121.56  3.000
 WBM  N07   C06  N05  122.40  3.000
 WBM  N07   C06  C10  111.61  3.000
 WBM  N05   C06  C10  125.99  3.000
 WBM  H091  C09  N08  121.94  3.000
 WBM  H091  C09  C10  130.97  3.000
 WBM  N08   C09  C10  107.09  3.000
 WBM  N28   C12  N11  119.70  3.000
 WBM  N28   C12  C13  107.82  3.000
 WBM  N11   C12  C13  132.45  3.000
 WBM  C19   C14  C15  118.65  3.000
 WBM  C19   C14  C13  120.66  3.000
 WBM  C15   C14  C13  120.69  3.000
 WBM  H161  C16  C17  120.15  3.000
 WBM  H161  C16  C15  119.69  3.000
 WBM  C17   C16  C15  120.16  3.000
 WBM  H181  C18  C19  119.66  3.000
 WBM  H181  C18  C17  120.06  3.000
 WBM  C19   C18  C17  120.27  3.000
 WBM  H191  C19  C18  119.80  3.000
 WBM  H191  C19  C14  119.58  3.000
 WBM  C18   C19  C14  120.62  3.000
 WBM  H231  C23  C24  120.13  3.000
 WBM  H231  C23  C22  119.62  3.000
 WBM  C24   C23  C22  120.24  3.000
 WBM  H251  C25  C26  119.70  3.000
 WBM  H251  C25  C24  120.10  3.000
 WBM  C26   C25  C24  120.20  3.000
 WBM  H051  N05  C06  116.04  3.000
 WBM  H051  N05  C04  116.05  3.000
 WBM  C06   N05  C04  127.91  3.000
 WBM  N08   N07  C06  104.93  3.000
 WBM  H081  N08  N07  119.57  3.000
 WBM  H081  N08  C09  127.77  3.000
 WBM  N07   N08  C09  112.66  3.000
 WBM  H111  N11  C12  120.81  3.000
 WBM  H111  N11  C04  118.97  3.000
 WBM  C12   N11  C04  120.22  3.000
 WBM  N28   N27  C20  105.23  3.000
 WBM  N27   N28  C12  111.81  3.000
 WBM  N27   N28  C02  123.70  3.000
 WBM  C12   N28  C02  124.49  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
 WBM  CONST_01  N07   N08  C09  C10    0.00  0.0  0
 WBM  CONST_02  N08   N07  C06  C10    0.00  0.0  0
 WBM  CONST_03  N27   N28  C12  C13    0.00  0.0  0
 WBM  CONST_04  N28   N27  C20  C13    0.00  0.0  0
 WBM  CONST_07  C16   C15  C14  C13  180.00  0.0  0
 WBM  CONST_08  C18   C19  C14  C13  180.00  0.0  0
 WBM  CONST_11  C18   C19  C14  C15    0.00  0.0  0
 WBM  CONST_12  C18   C17  C16  C15    0.00  0.0  0
 WBM  CONST_13  C14   C15  C16  C17    0.00  0.0  0
 WBM  CONST_14  C14   C19  C18  C17    0.00  0.0  0
 WBM  CONST_15  C12   N28  N27  C20    0.00  0.0  0
 WBM  CONST_16  N28   C12  C13  C20    0.00  0.0  0
 WBM  CONST_18  C25   C26  C21  C20  180.00  0.0  0
 WBM  CONST_19  C23   C22  C21  C20  180.00  0.0  0
 WBM  CONST_20  N28   N27  C20  C21  180.00  0.0  0
 WBM  CONST_21  C12   C13  C20  C21  180.00  0.0  0
 WBM  CONST_22  C14   C13  C20  C21    0.00  0.0  0
 WBM  CONST_23  C24   C25  C26  C21    0.00  0.0  0
 WBM  CONST_24  C24   C23  C22  C21    0.00  0.0  0
 WBM  CONST_26  C25   C26  C21  C22    0.00  0.0  0
 WBM  CONST_27  C25   C24  C23  C22    0.00  0.0  0
 WBM  CONST_29  C23   C22  C21  C26    0.00  0.0  0
 WBM  CONST_30  C23   C24  C25  C26    0.00  0.0  0
 WBM  CONST_31  N08   C09  C10  C06    0.00  0.0  0
 WBM  CONST_32  C09   N08  N07  C06    0.00  0.0  0
 WBM  CONST_33  N07   C06  C10  C09    0.00  0.0  0
 WBM  CONST_34  N27   C20  C13  C12    0.00  0.0  0
 WBM  CONST_36  N28   C12  C13  C14  180.00  0.0  0
 WBM  CONST_37  N27   C20  C13  C14  180.00  0.0  0
 WBM  CONST_38  C19   C14  C15  C16    0.00  0.0  0
 WBM  CONST_39  C19   C18  C17  C16    0.00  0.0  0
 WBM  CONST_40  N11   C12  C13  C14    0.00  0.0  0
 WBM  CONST_41  C12   N11  C04  C03    0.00  0.0  0
 WBM  CONST_42  N05   C06  C10  C09  180.00  0.0  0
 WBM  CONST_43  N08   N07  C06  N05  180.00  0.0  0
 WBM  CONST_44  C04   N05  C06  C10  180.00  0.0  0
 WBM  CONST_45  C06   N05  C04  C03  180.00  0.0  0
 WBM  CONST_46  N07   C06  N05  C04    0.00  0.0  0
 WBM  CONST_47  N11   C04  N05  C06    0.00  0.0  0
 WBM  CONST_48  N05   C04  N11  C12  180.00  0.0  0
 WBM  CONST_49  H081  N08  C09  C10  180.00  0.0  0
 WBM  CONST_50  H151  C15  C14  C13    0.00  0.0  0
 WBM  CONST_51  H191  C19  C14  C13    0.00  0.0  0
 WBM  CONST_52  H171  C17  C16  C15  180.00  0.0  0
 WBM  CONST_53  H261  C26  C21  C20    0.00  0.0  0
 WBM  CONST_54  H221  C22  C21  C20    0.00  0.0  0
 WBM  CONST_55  H251  C25  C26  C21  180.00  0.0  0
 WBM  CONST_56  H231  C23  C22  C21  180.00  0.0  0
 WBM  CONST_57  H241  C24  C23  C22  180.00  0.0  0
 WBM  CONST_58  H091  C09  C10  C06  180.00  0.0  0
 WBM  CONST_59  H161  C16  C15  C14  180.00  0.0  0
 WBM  CONST_60  H181  C18  C19  C14  180.00  0.0  0
 WBM  CONST_61  H101  C10  C06  N07  180.00  0.0  0
 WBM  CONST_62  H111  N11  C04  C03  180.00  0.0  0
 WBM  CONST_63  H051  N05  C06  C10    0.00  0.0  0

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
 WBM  plan-1  C10   0.020
 WBM  plan-1  C06   0.020
 WBM  plan-1  C09   0.020
 WBM  plan-1  N05   0.020
 WBM  plan-1  N07   0.020
 WBM  plan-1  N08   0.020
 WBM  plan-1  H101  0.020
 WBM  plan-1  H091  0.020
 WBM  plan-1  H081  0.020
 WBM  plan-2  C13   0.020
 WBM  plan-2  C15   0.020
 WBM  plan-2  C17   0.020
 WBM  plan-2  C14   0.020
 WBM  plan-2  C16   0.020
 WBM  plan-2  C18   0.020
 WBM  plan-2  C19   0.020
 WBM  plan-2  H151  0.020
 WBM  plan-2  H171  0.020
 WBM  plan-2  H161  0.020
 WBM  plan-2  H181  0.020
 WBM  plan-2  H191  0.020
 WBM  plan-3  C20   0.020
 WBM  plan-3  C21   0.020
 WBM  plan-3  C22   0.020
 WBM  plan-3  C24   0.020
 WBM  plan-3  C26   0.020
 WBM  plan-3  C23   0.020
 WBM  plan-3  C25   0.020
 WBM  plan-3  H221  0.020
 WBM  plan-3  H241  0.020
 WBM  plan-3  H261  0.020
 WBM  plan-3  H231  0.020
 WBM  plan-3  H251  0.020
 WBM  plan-4  C13   0.020
 WBM  plan-4  C20   0.020
 WBM  plan-4  C21   0.020
 WBM  plan-4  C02   0.020
 WBM  plan-4  C03   0.020
 WBM  plan-4  C04   0.020
 WBM  plan-4  C06   0.020
 WBM  plan-4  C12   0.020
 WBM  plan-4  C14   0.020
 WBM  plan-4  N05   0.020
 WBM  plan-4  N11   0.020
 WBM  plan-4  N27   0.020
 WBM  plan-4  N28   0.020
 WBM  plan-4  H031  0.020
 WBM  plan-4  H051  0.020
 WBM  plan-4  H111  0.020
 WBM  plan-4  O01   0.020

