# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 15:25:24 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
#
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
 67A  67A  3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one  ligand  42  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_67A
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
 67A  N3   N  N     0  -0.190  -1.1743   0.7379   0.1033
 67A  C7   C  CR6   0   0.393  -2.2970   2.7923  -0.5941
 67A  C8   C  CR16  0  -0.457  -1.0511   3.1562  -1.2064
 67A  C10  C  CT    0   1.076   5.1812   0.5835   1.2377
 67A  C13  C  CR16  0  -0.363   2.3243   0.7879  -0.1828
 67A  C15  C  CR6   0   0.327  -3.1143  -1.4731  -0.0255
 67A  C17  C  CR6   0   0.334   3.3873  -0.0950  -0.1006
 67A  C22  C  CR16  0  -0.260   0.8356  -1.1009  -0.4108
 67A  C24  C  CR16  0  -0.301   3.2085  -1.4647  -0.1694
 67A  C26  C  CR16  0  -0.267  -2.9728  -1.3795  -1.4035
 67A  C28  C  CR16  0  -0.257  -2.1117  -3.6487  -0.0510
 67A  C1   C  CR6   0  -0.017  -2.2431   1.4662   0.0411
 67A  C2   C  CR5   0   0.453  -3.4381   0.9121   0.6709
 67A  N4   N  NR5   0  -0.447  -3.7278  -0.4181   0.6949
 67A  N5   N  NR6   0  -0.423  -0.0587   1.1544  -0.4619
 67A  N6   N  N     0  -0.266  -4.8054  -0.6828   1.4297
 67A  C9   C  CR16  0   0.061   0.0185   2.3313  -1.1268
 67A  C11  C  CR15  0  -0.522  -4.4048   1.5291   1.4355
 67A  C12  C  CR6   0   0.378   1.0490   0.2699  -0.3517
 67A  C14  C  CR15  0  -0.061  -5.2179   0.4822   1.8890
 67A  O18  O  O     0  -0.454  -3.3106   3.4828  -0.5988
 67A  F19  F  F     0  -0.297   4.4391   1.3832   2.0042
 67A  F20  F  F     0  -0.296   5.3105  -0.5702   1.8938
 67A  F21  F  F     0  -0.274   6.3801   1.1247   1.1039
 67A  C23  C  CR16  0  -0.254   1.9194  -1.9573  -0.3197
 67A  C25  C  CR16  0  -0.273  -2.6897  -2.6040   0.6564
 67A  C27  C  CR16  0  -0.261  -2.3825  -2.4231  -2.1010
 67A  C29  C  CR16  0  -0.254  -1.9520  -3.5596  -1.4278
 67A  H1   H  HCR6  0   0.296  -0.9668   4.0841  -1.7546
 67A  H2   H  HCR6  0   0.309   2.4955   1.8534  -0.1078
 67A  H3   H  HCR6  0   0.292  -0.1632  -1.4929  -0.5398
 67A  H4   H  HCR6  0   0.291   4.0532  -2.1380  -0.1239
 67A  H5   H  HCR6  0   0.277  -3.3278  -0.5036  -1.9313
 67A  H6   H  HCR6  0   0.267  -1.7764  -4.5307   0.4782
 67A  H7   H  HCR6  0   0.336   0.9615   2.5600  -1.6013
 67A  H8   H  HCR5  0   0.276  -4.4886   2.5775   1.6610
 67A  H9   H  HCR5  0   0.271  -6.0882   0.5388   2.5242
 67A  H10  H  HCR6  0   0.278   1.7612  -3.0254  -0.3775
 67A  H11  H  HCR6  0   0.273  -2.8050  -2.6650   1.7305
 67A  H12  H  HCR6  0   0.267  -2.2694  -2.3503  -3.1744
 67A  H13  H  HCR6  0   0.265  -1.4945  -4.3739  -1.9736
 67A  O16  O  O2    0  -0.523   4.6681   0.4263   0.0087

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
 67A  O16  C17  single    1.387  0.020  1.387
 67A  O16  C10  single    1.341  0.020  1.341
 67A  F19  C10  single    1.333  0.020  1.333
 67A  F21  C10  single    1.322  0.020  1.322
 67A  C17  C24  aromatic  1.383  0.020  1.383
 67A  C17  C13  aromatic  1.384  0.020  1.384
 67A  C24  C23  aromatic  1.388  0.020  1.388
 67A  C10  F20  single    1.333  0.020  1.333
 67A  C13  C12  aromatic  1.387  0.020  1.387
 67A  C23  C22  aromatic  1.384  0.020  1.384
 67A  C9   C8   double    1.353  0.020  1.353
 67A  C9   N5   single    1.354  0.020  1.354
 67A  C12  C22  aromatic  1.389  0.020  1.389
 67A  C12  N5   single    1.422  0.020  1.422
 67A  C8   C7   single    1.435  0.020  1.435
 67A  N5   N3   single    1.318  0.020  1.318
 67A  C27  C29  aromatic  1.389  0.020  1.389
 67A  C27  C26  aromatic  1.387  0.020  1.387
 67A  C29  C28  aromatic  1.389  0.020  1.389
 67A  C7   O18  double    1.226  0.020  1.226
 67A  C7   C1   single    1.471  0.020  1.471
 67A  N3   C1   double    1.295  0.020  1.295
 67A  C26  C15  aromatic  1.388  0.020  1.388
 67A  C1   C2   single    1.460  0.020  1.460
 67A  C28  C25  aromatic  1.388  0.020  1.388
 67A  C15  C25  aromatic  1.387  0.020  1.387
 67A  C15  N4   single    1.417  0.020  1.417
 67A  C2   N4   aromatic  1.362  0.020  1.362
 67A  C2   C11  aromatic  1.378  0.020  1.378
 67A  N4   N6   aromatic  1.331  0.020  1.331
 67A  C11  C14  aromatic  1.401  0.020  1.401
 67A  N6   C14  aromatic  1.318  0.020  1.318
 67A  C8   H1   single    0.930  0.020  1.080
 67A  C13  H2   single    0.930  0.020  1.080
 67A  C22  H3   single    0.930  0.020  1.080
 67A  C24  H4   single    0.930  0.020  1.080
 67A  C26  H5   single    0.930  0.020  1.080
 67A  C28  H6   single    0.930  0.020  1.080
 67A  C9   H7   single    0.930  0.020  1.080
 67A  C11  H8   single    0.930  0.020  1.080
 67A  C14  H9   single    0.930  0.020  1.080
 67A  C23  H10  single    0.930  0.020  1.080
 67A  C25  H11  single    0.930  0.020  1.080
 67A  C27  H12  single    0.930  0.020  1.080
 67A  C29  H13  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
 67A  N5   N3   C1   120.02  3.000
 67A  O18  C7   C1   122.64  3.000
 67A  C1   C7   C8   112.39  3.000
 67A  O18  C7   C8   124.97  3.000
 67A  H1   C8   C9   119.44  3.000
 67A  H1   C8   C7   120.11  3.000
 67A  C9   C8   C7   120.43  3.000
 67A  F21  C10  F20  108.42  3.000
 67A  F20  C10  F19  106.86  3.000
 67A  F21  C10  F19  108.50  3.000
 67A  F20  C10  O16  112.75  3.000
 67A  F21  C10  O16  107.59  3.000
 67A  F19  C10  O16  112.59  3.000
 67A  H2   C13  C12  121.45  3.000
 67A  H2   C13  C17  120.17  3.000
 67A  C12  C13  C17  118.37  3.000
 67A  C25  C15  N4   119.31  3.000
 67A  N4   C15  C26  119.90  3.000
 67A  C25  C15  C26  120.77  3.000
 67A  O16  C17  C24  119.70  3.000
 67A  C24  C17  C13  121.97  3.000
 67A  O16  C17  C13  118.29  3.000
 67A  H3   C22  C23  120.47  3.000
 67A  H3   C22  C12  120.35  3.000
 67A  C23  C22  C12  119.18  3.000
 67A  H4   C24  C23  120.60  3.000
 67A  H4   C24  C17  120.91  3.000
 67A  C23  C24  C17  118.48  3.000
 67A  H5   C26  C27  120.21  3.000
 67A  H5   C26  C15  120.34  3.000
 67A  C27  C26  C15  119.45  3.000
 67A  H6   C28  C29  120.10  3.000
 67A  H6   C28  C25  119.57  3.000
 67A  C29  C28  C25  120.32  3.000
 67A  C2   C1   C7   119.88  3.000
 67A  C2   C1   N3   116.20  3.000
 67A  C7   C1   N3   123.91  3.000
 67A  C11  C2   N4   106.16  3.000
 67A  C11  C2   C1   130.06  3.000
 67A  N4   C2   C1   123.53  3.000
 67A  N6   N4   C2   112.10  3.000
 67A  N6   N4   C15  118.89  3.000
 67A  C2   N4   C15  128.77  3.000
 67A  C12  N5   C9   122.30  3.000
 67A  C12  N5   N3   115.45  3.000
 67A  C9   N5   N3   122.24  3.000
 67A  C14  N6   N4   105.66  3.000
 67A  H7   C9   N5   116.71  3.000
 67A  H7   C9   C8   122.36  3.000
 67A  N5   C9   C8   120.91  3.000
 67A  H8   C11  C14  127.97  3.000
 67A  H8   C11  C2   127.39  3.000
 67A  C14  C11  C2   104.61  3.000
 67A  N5   C12  C22  119.41  3.000
 67A  N5   C12  C13  119.58  3.000
 67A  C22  C12  C13  121.01  3.000
 67A  H9   C14  C11  128.28  3.000
 67A  H9   C14  N6   120.25  3.000
 67A  C11  C14  N6   111.46  3.000
 67A  H10  C23  C24  119.49  3.000
 67A  H10  C23  C22  119.54  3.000
 67A  C24  C23  C22  120.97  3.000
 67A  H11  C25  C28  120.53  3.000
 67A  H11  C25  C15  120.09  3.000
 67A  C28  C25  C15  119.38  3.000
 67A  H12  C27  C29  120.23  3.000
 67A  H12  C27  C26  119.52  3.000
 67A  C29  C27  C26  120.24  3.000
 67A  H13  C29  C27  120.16  3.000
 67A  H13  C29  C28  120.03  3.000
 67A  C27  C29  C28  119.82  3.000
 67A  C17  O16  C10  118.01  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
 67A  CONST_01  C23  C24  C17  C13     0.00   0.0  0
 67A  CONST_02  C23  C22  C12  C13     0.00   0.0  0
 67A  CONST_03  C29  C27  C26  C15     0.00   0.0  0
 67A  CONST_04  C29  C28  C25  C15     0.00   0.0  0
 67A  CONST_05  C11  C2   N4   C15   180.00   0.0  0
 67A  CONST_06  C14  N6   N4   C15   180.00   0.0  0
 67A  CONST_07  C22  C23  C24  C17     0.00   0.0  0
 67A  CONST_08  C22  C12  C13  C17     0.00   0.0  0
 67A  CONST_09  C12  C13  C17  C24     0.00   0.0  0
 67A  CONST_10  C12  C22  C23  C24     0.00   0.0  0
 67A  CONST_11  C28  C29  C27  C26     0.00   0.0  0
 67A  CONST_12  C28  C25  C15  C26     0.00   0.0  0
 67A  CONST_15  N4   C15  C25  C28   180.00   0.0  0
 67A  CONST_17  C14  N6   N4   C2      0.00   0.0  0
 67A  CONST_18  N6   C14  C11  C2      0.00   0.0  0
 67A  CONST_19  C27  C26  C15  N4    180.00   0.0  0
 67A  CONST_20  C14  C11  C2   N4      0.00   0.0  0
 67A  CONST_21  C11  C14  N6   N4      0.00   0.0  0
 67A  CONST_23  C11  C2   N4   N6      0.00   0.0  0
 67A  CONST_24  C27  C29  C28  C25     0.00   0.0  0
 67A  CONST_25  C27  C26  C15  C25     0.00   0.0  0
 67A  CONST_26  C1   C2   N4   C15     0.00   0.0  0
 67A  CONST_27  N5   C12  C13  C17   180.00   0.0  0
 67A  CONST_28  N6   N4   C2   C1    180.00   0.0  0
 67A  CONST_29  C14  C11  C2   C1    180.00   0.0  0
 67A  CONST_30  C23  C22  C12  N5    180.00   0.0  0
 67A  CONST_31  O16  C17  C13  C12   180.00   0.0  0
 67A  CONST_32  C23  C24  C17  O16   180.00   0.0  0
 67A  CONST_33  H4   C24  C17  C13   180.00   0.0  0
 67A  CONST_34  H3   C22  C12  C13   180.00   0.0  0
 67A  CONST_35  H12  C27  C26  C15   180.00   0.0  0
 67A  CONST_36  H6   C28  C25  C15   180.00   0.0  0
 67A  CONST_37  H10  C23  C24  C17   180.00   0.0  0
 67A  CONST_38  H2   C13  C12  C22   180.00   0.0  0
 67A  CONST_39  H13  C29  C27  C26   180.00   0.0  0
 67A  CONST_40  H11  C25  C15  C26   180.00   0.0  0
 67A  CONST_41  H8   C11  C2   C1      0.00   0.0  0
 67A  CONST_42  H9   C14  C11  C2    180.00   0.0  0
 67A  CONST_43  H5   C26  C15  N4      0.00   0.0  0
 67A  Var_01    C13  C12  N5   N3   -143.59  30.0  2
 67A  Var_02    N4   C2   C1   N3    -34.20  30.0  2
 67A  Var_03    C24  C17  O16  C10   -88.38  30.0  2
 67A  Var_04    F19  C10  O16  C17   -58.69  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
 67A  plan-1  C15  0.020
 67A  plan-1  C1   0.020
 67A  plan-1  C2   0.020
 67A  plan-1  N4   0.020
 67A  plan-1  N6   0.020
 67A  plan-1  C11  0.020
 67A  plan-1  C14  0.020
 67A  plan-1  H8   0.020
 67A  plan-1  H9   0.020
 67A  plan-2  C13  0.020
 67A  plan-2  C17  0.020
 67A  plan-2  C22  0.020
 67A  plan-2  C24  0.020
 67A  plan-2  N5   0.020
 67A  plan-2  C12  0.020
 67A  plan-2  C23  0.020
 67A  plan-2  H2   0.020
 67A  plan-2  H3   0.020
 67A  plan-2  H4   0.020
 67A  plan-2  H10  0.020
 67A  plan-2  O16  0.020
 67A  plan-3  N3   0.020
 67A  plan-3  C7   0.020
 67A  plan-3  C8   0.020
 67A  plan-3  C1   0.020
 67A  plan-3  C2   0.020
 67A  plan-3  N5   0.020
 67A  plan-3  C9   0.020
 67A  plan-3  C12  0.020
 67A  plan-3  O18  0.020
 67A  plan-3  H1   0.020
 67A  plan-3  H7   0.020
 67A  plan-4  C15  0.020
 67A  plan-4  C26  0.020
 67A  plan-4  C28  0.020
 67A  plan-4  N4   0.020
 67A  plan-4  C25  0.020
 67A  plan-4  C27  0.020
 67A  plan-4  C29  0.020
 67A  plan-4  H5   0.020
 67A  plan-4  H6   0.020
 67A  plan-4  H11  0.020
 67A  plan-4  H12  0.020
 67A  plan-4  H13  0.020

