# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 18:18:35 2021
#   Inital geometry file: a 146 line input string
#   Ligand name: (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3)c5ccccc5C
#
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
 W8V  W8V  (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone  ligand  57  33  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_W8V
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
 W8V  C10  C  CR6   0   0.400  -1.0179  12.2895  12.6357
 W8V  C12  C  CR16  0  -0.512  -2.2649  12.2597  12.0203
 W8V  C20  C  CR56  0   0.050  -1.7058   9.3334   7.0844
 W8V  C13  C  CR6   0   0.394  -2.6619  11.0980  11.3716
 W8V  C01  C  CH3   0  -0.528   2.4100  10.3440  10.5542
 W8V  C04  C  CR5   0   0.245   3.4470   8.6320  13.4258
 W8V  C05  C  CR15  0  -0.555   2.0827   8.2893  13.4907
 W8V  C06  C  CR5   0   0.569   1.5202   8.8985  12.3924
 W8V  C08  C  CR6   0   0.373  -0.5938  10.0194  11.9627
 W8V  C09  C  CR16  0  -0.497  -0.1826  11.1775  12.6190
 W8V  C15  C  CR6   0  -0.274  -1.8306   9.9816  11.3099
 W8V  C19  C  CH2   0  -0.280  -1.7265   9.9032   8.4680
 W8V  C21  C  CR56  0   0.043  -2.1897   8.0349   7.0812
 W8V  C22  C  CH2   0  -0.288  -2.5643   7.6066   8.4652
 W8V  C23  C  CR16  0  -0.315  -2.2737   7.3137   5.9010
 W8V  C24  C  CR16  0  -0.256  -1.8625   7.9184   4.7192
 W8V  C25  C  CR16  0  -0.257  -1.3754   9.2226   4.7234
 W8V  C26  C  CR16  0  -0.314  -1.2939   9.9417   5.9096
 W8V  C27  C  CR6   0   0.043   4.5623   8.2246  14.2933
 W8V  C28  C  CR16  0  -0.285   5.8100   8.0061  13.7023
 W8V  C29  C  CR16  0  -0.260   6.9091   7.6266  14.4539
 W8V  C30  C  CR16  0  -0.252   6.7737   7.4606  15.8249
 W8V  C31  C  CR16  0  -0.298   5.5419   7.6823  16.4210
 W8V  C32  C  CR6   0   0.067   4.4229   8.0636  15.6814
 W8V  C33  C  CH3   0  -0.778   3.1265   8.3030  16.4015
 W8V  N02  N  NR5   0  -0.288   2.5196   9.5411  11.7473
 W8V  N03  N  N     0  -0.315   3.6826   9.4034  12.3716
 W8V  N07  N  NH1   0  -0.811   0.2253   8.8982  11.9017
 W8V  N18  N  NR5   0  -0.478  -2.2201   8.7805   9.2612
 W8V  O11  O  OH1   0  -0.639  -0.6677  13.4278  13.2576
 W8V  O14  O  OH1   0  -0.630  -3.8554  10.9919  10.7620
 W8V  O17  O  O     0  -0.501  -2.5901   7.7298  11.2114
 W8V  H1   H  HCR6  0   0.271  -2.9125  13.1277  12.0573
 W8V  H2   H  HCH3  0   0.272   3.3897  10.4067  10.0906
 W8V  H3   H  HCH3  0   0.257   1.7179   9.8733   9.8592
 W8V  H4   H  HCH3  0   0.258   2.0523  11.3488  10.7800
 W8V  H5   H  HCR5  0   0.270   1.5716   7.6745  14.2113
 W8V  H6   H  HCR6  0   0.281   0.7672  11.2060  13.1406
 W8V  H7   H  HCH2  0   0.258  -0.7358  10.2219   8.8027
 W8V  H8   H  HCH2  0   0.256  -3.6273   7.3642   8.5538
 W8V  H9   H  HCR6  0   0.253  -2.6524   6.2990   5.8949
 W8V  H10  H  HCR6  0   0.256  -1.9237   7.3712   3.7874
 W8V  H11  H  HCR6  0   0.257  -1.0607   9.6807   3.7949
 W8V  H12  H  HCR6  0   0.252  -0.9164  10.9569   5.9115
 W8V  H13  H  HCR6  0   0.246   5.9111   8.1271  12.6314
 W8V  H14  H  HCR6  0   0.252   7.8629   7.4571  13.9710
 W8V  H15  H  HCR6  0   0.252   7.6221   7.1644  16.4284
 W8V  H16  H  HCR6  0   0.246   5.4438   7.5661  17.4939
 W8V  H17  H  HCH3  0   0.248   2.4323   7.4706  16.2745
 W8V  H18  H  HCH3  0   0.264   3.2976   8.4156  17.4713
 W8V  H19  H  HCH3  0   0.265   2.6188   9.1998  16.0459
 W8V  H20  H  HNH1  0   0.419  -0.2410   8.0041  11.9281
 W8V  H21  H  HOH1  0   0.491   0.2114  13.3442  13.6445
 W8V  H22  H  HOH1  0   0.495  -4.3369  11.8263  10.8037
 W8V  H23  H  HCH2  0   0.293  -2.3905  10.7687   8.5292
 W8V  H24  H  HCH2  0   0.283  -2.0031   6.7286   8.7959
 W8V  C16  C  C     0   0.534  -2.2610   8.7406  10.5974

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
 W8V  C24  C25  aromatic  1.392  0.020  1.392
 W8V  C24  C23  aromatic  1.390  0.020  1.390
 W8V  C25  C26  aromatic  1.390  0.020  1.390
 W8V  C23  C21  aromatic  1.386  0.020  1.386
 W8V  C26  C20  aromatic  1.386  0.020  1.386
 W8V  C21  C20  aromatic  1.386  0.020  1.386
 W8V  C21  C22  single    1.496  0.020  1.496
 W8V  C20  C19  single    1.497  0.020  1.497
 W8V  C22  N18  single    1.460  0.020  1.460
 W8V  C19  N18  single    1.461  0.020  1.461
 W8V  N18  C16  single    1.337  0.020  1.337
 W8V  C01  N02  single    1.442  0.020  1.442
 W8V  C16  O17  double    1.228  0.020  1.228
 W8V  C16  C15  single    1.494  0.020  1.494
 W8V  O14  C13  single    1.344  0.020  1.344
 W8V  C15  C13  aromatic  1.393  0.020  1.393
 W8V  C15  C08  aromatic  1.399  0.020  1.399
 W8V  N02  C06  aromatic  1.352  0.020  1.352
 W8V  N02  N03  aromatic  1.327  0.020  1.327
 W8V  N07  C08  single    1.390  0.020  1.390
 W8V  N07  C06  single    1.385  0.020  1.385
 W8V  C13  C12  aromatic  1.388  0.020  1.388
 W8V  C08  C09  aromatic  1.393  0.020  1.393
 W8V  C06  C05  aromatic  1.376  0.020  1.376
 W8V  N03  C04  aromatic  1.327  0.020  1.327
 W8V  C12  C10  aromatic  1.391  0.020  1.391
 W8V  C09  C10  aromatic  1.391  0.020  1.391
 W8V  C10  O11  single    1.344  0.020  1.344
 W8V  C05  C04  aromatic  1.408  0.020  1.408
 W8V  C04  C27  single    1.470  0.020  1.470
 W8V  C28  C27  aromatic  1.398  0.020  1.398
 W8V  C28  C29  aromatic  1.385  0.020  1.385
 W8V  C27  C32  aromatic  1.404  0.020  1.404
 W8V  C29  C30  aromatic  1.388  0.020  1.388
 W8V  C32  C33  single    1.502  0.020  1.502
 W8V  C32  C31  aromatic  1.394  0.020  1.394
 W8V  C30  C31  aromatic  1.386  0.020  1.386
 W8V  C12  H1   single    0.930  0.020  1.080
 W8V  C01  H2   single    0.970  0.020  1.090
 W8V  C01  H3   single    0.970  0.020  1.090
 W8V  C01  H4   single    0.970  0.020  1.090
 W8V  C05  H5   single    0.930  0.020  1.080
 W8V  C09  H6   single    0.930  0.020  1.080
 W8V  C19  H7   single    0.970  0.020  1.090
 W8V  C22  H8   single    0.970  0.020  1.090
 W8V  C23  H9   single    0.930  0.020  1.080
 W8V  C24  H10  single    0.930  0.020  1.080
 W8V  C25  H11  single    0.930  0.020  1.080
 W8V  C26  H12  single    0.930  0.020  1.080
 W8V  C28  H13  single    0.930  0.020  1.080
 W8V  C29  H14  single    0.930  0.020  1.080
 W8V  C30  H15  single    0.930  0.020  1.080
 W8V  C31  H16  single    0.930  0.020  1.080
 W8V  C33  H17  single    0.970  0.020  1.090
 W8V  C33  H18  single    0.970  0.020  1.090
 W8V  C33  H19  single    0.970  0.020  1.090
 W8V  N07  H20  single    0.890  0.020  1.040
 W8V  O11  H21  single    0.850  0.020  0.980
 W8V  O14  H22  single    0.850  0.020  0.980
 W8V  C19  H23  single    0.970  0.020  1.090
 W8V  C22  H24  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
 W8V  O11  C10  C09  121.75  3.000
 W8V  O11  C10  C12  117.18  3.000
 W8V  C09  C10  C12  121.06  3.000
 W8V  H1   C12  C13  121.01  3.000
 W8V  H1   C12  C10  120.23  3.000
 W8V  C13  C12  C10  118.75  3.000
 W8V  C26  C20  C21  120.89  3.000
 W8V  C21  C20  C19  110.74  3.000
 W8V  C26  C20  C19  128.38  3.000
 W8V  O14  C13  C15  116.51  3.000
 W8V  C15  C13  C12  121.36  3.000
 W8V  O14  C13  C12  122.12  3.000
 W8V  H4   C01  H3   108.81  3.000
 W8V  H4   C01  H2   109.35  3.000
 W8V  H3   C01  H2   109.05  3.000
 W8V  H4   C01  N02  111.50  3.000
 W8V  H3   C01  N02  109.63  3.000
 W8V  H2   C01  N02  108.47  3.000
 W8V  N03  C04  C27  119.66  3.000
 W8V  C27  C04  C05  129.80  3.000
 W8V  N03  C04  C05  110.49  3.000
 W8V  H5   C05  C06  126.37  3.000
 W8V  H5   C05  C04  129.05  3.000
 W8V  C06  C05  C04  104.57  3.000
 W8V  N07  C06  N02  121.49  3.000
 W8V  N07  C06  C05  131.68  3.000
 W8V  N02  C06  C05  106.80  3.000
 W8V  N07  C08  C15  118.60  3.000
 W8V  N07  C08  C09  121.16  3.000
 W8V  C15  C08  C09  120.21  3.000
 W8V  H6   C09  C08  120.47  3.000
 W8V  H6   C09  C10  119.96  3.000
 W8V  C08  C09  C10  119.54  3.000
 W8V  C08  C15  C16  119.97  3.000
 W8V  C08  C15  C13  119.02  3.000
 W8V  C16  C15  C13  120.98  3.000
 W8V  H23  C19  H7   107.62  3.000
 W8V  H23  C19  N18  111.91  3.000
 W8V  H7   C19  N18  111.35  3.000
 W8V  H23  C19  C20  111.21  3.000
 W8V  H7   C19  C20  112.43  3.000
 W8V  N18  C19  C20  102.36  3.000
 W8V  C23  C21  C22  128.58  3.000
 W8V  C22  C21  C20  110.70  3.000
 W8V  C23  C21  C20  120.72  3.000
 W8V  H24  C22  H8   107.24  3.000
 W8V  H24  C22  N18  111.09  3.000
 W8V  H8   C22  N18  111.30  3.000
 W8V  H24  C22  C21  112.41  3.000
 W8V  H8   C22  C21  112.44  3.000
 W8V  N18  C22  C21  102.43  3.000
 W8V  H9   C23  C24  120.42  3.000
 W8V  H9   C23  C21  120.90  3.000
 W8V  C24  C23  C21  118.68  3.000
 W8V  H10  C24  C25  119.74  3.000
 W8V  H10  C24  C23  119.70  3.000
 W8V  C25  C24  C23  120.57  3.000
 W8V  H11  C25  C26  119.76  3.000
 W8V  H11  C25  C24  119.71  3.000
 W8V  C26  C25  C24  120.53  3.000
 W8V  H12  C26  C25  120.46  3.000
 W8V  H12  C26  C20  120.91  3.000
 W8V  C25  C26  C20  118.63  3.000
 W8V  C32  C27  C28  119.25  3.000
 W8V  C32  C27  C04  122.66  3.000
 W8V  C28  C27  C04  118.09  3.000
 W8V  H13  C28  C29  119.57  3.000
 W8V  H13  C28  C27  118.97  3.000
 W8V  C29  C28  C27  121.46  3.000
 W8V  H14  C29  C30  120.53  3.000
 W8V  H14  C29  C28  120.02  3.000
 W8V  C30  C29  C28  119.45  3.000
 W8V  H15  C30  C31  120.03  3.000
 W8V  H15  C30  C29  120.47  3.000
 W8V  C31  C30  C29  119.50  3.000
 W8V  H16  C31  C32  118.80  3.000
 W8V  H16  C31  C30  119.27  3.000
 W8V  C32  C31  C30  121.92  3.000
 W8V  C33  C32  C31  118.81  3.000
 W8V  C31  C32  C27  118.42  3.000
 W8V  C33  C32  C27  122.77  3.000
 W8V  H19  C33  H18  107.97  3.000
 W8V  H19  C33  H17  107.05  3.000
 W8V  H18  C33  H17  107.04  3.000
 W8V  H19  C33  C32  112.13  3.000
 W8V  H18  C33  C32  110.59  3.000
 W8V  H17  C33  C32  111.82  3.000
 W8V  N03  N02  C06  111.96  3.000
 W8V  N03  N02  C01  120.90  3.000
 W8V  C06  N02  C01  127.09  3.000
 W8V  N02  N03  C04  106.16  3.000
 W8V  H20  N07  C08  116.20  3.000
 W8V  H20  N07  C06  115.04  3.000
 W8V  C08  N07  C06  122.36  3.000
 W8V  C22  N18  C19  113.69  3.000
 W8V  C19  N18  C16  125.16  3.000
 W8V  C22  N18  C16  120.91  3.000
 W8V  H21  O11  C10  110.49  3.000
 W8V  H22  O14  C13  110.82  3.000
 W8V  O17  C16  N18  122.17  3.000
 W8V  O17  C16  C15  121.51  3.000
 W8V  N18  C16  C15  116.28  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
 W8V  CONST_01  C15  C13  C12  C10     0.00   0.0  0
 W8V  CONST_02  C15  C08  C09  C10     0.00   0.0  0
 W8V  CONST_03  C08  C15  C13  C12     0.00   0.0  0
 W8V  CONST_04  C08  C09  C10  C12     0.00   0.0  0
 W8V  CONST_05  C24  C25  C26  C20     0.00   0.0  0
 W8V  CONST_06  C24  C23  C21  C20     0.00   0.0  0
 W8V  CONST_07  C09  C08  C15  C13     0.00   0.0  0
 W8V  CONST_08  C09  C10  C12  C13     0.00   0.0  0
 W8V  CONST_09  C06  N02  N03  C04     0.00   0.0  0
 W8V  CONST_10  N02  C06  C05  C04     0.00   0.0  0
 W8V  CONST_11  C29  C28  C27  C04   180.00   0.0  0
 W8V  CONST_12  C31  C32  C27  C04   180.00   0.0  0
 W8V  CONST_13  N03  N02  C06  C05     0.00   0.0  0
 W8V  CONST_14  N02  N03  C04  C05     0.00   0.0  0
 W8V  CONST_17  N03  C04  C05  C06     0.00   0.0  0
 W8V  CONST_18  C27  C04  C05  C06   180.00   0.0  0
 W8V  CONST_19  C25  C24  C23  C21     0.00   0.0  0
 W8V  CONST_20  C25  C26  C20  C21     0.00   0.0  0
 W8V  CONST_21  C26  C25  C24  C23     0.00   0.0  0
 W8V  CONST_22  C26  C20  C21  C23     0.00   0.0  0
 W8V  CONST_23  N02  N03  C04  C27   180.00   0.0  0
 W8V  CONST_24  C30  C29  C28  C27     0.00   0.0  0
 W8V  CONST_25  C30  C31  C32  C27     0.00   0.0  0
 W8V  CONST_27  C31  C32  C27  C28     0.00   0.0  0
 W8V  CONST_28  C31  C30  C29  C28     0.00   0.0  0
 W8V  CONST_29  C32  C27  C28  C29     0.00   0.0  0
 W8V  CONST_30  C32  C31  C30  C29     0.00   0.0  0
 W8V  CONST_32  O14  C13  C12  C10   180.00   0.0  0
 W8V  CONST_33  N07  C08  C09  C10   180.00   0.0  0
 W8V  CONST_34  C16  C15  C13  C12   180.00   0.0  0
 W8V  CONST_35  N07  C08  C15  C13   180.00   0.0  0
 W8V  CONST_36  O11  C10  C12  C13   180.00   0.0  0
 W8V  CONST_37  C09  C08  C15  C16   180.00   0.0  0
 W8V  CONST_38  C05  C06  N02  C01   180.00   0.0  0
 W8V  CONST_39  C04  N03  N02  C01   180.00   0.0  0
 W8V  CONST_40  N07  C06  C05  C04   180.00   0.0  0
 W8V  CONST_41  C33  C32  C27  C04     0.00   0.0  0
 W8V  CONST_42  O14  C13  C15  C08   180.00   0.0  0
 W8V  CONST_43  O11  C10  C09  C08   180.00   0.0  0
 W8V  CONST_44  C33  C32  C27  C28   180.00   0.0  0
 W8V  CONST_45  C33  C32  C31  C30   180.00   0.0  0
 W8V  CONST_46  N07  C06  N02  N03   180.00   0.0  0
 W8V  CONST_47  C22  N18  C16  C15   180.00   0.0  0
 W8V  CONST_48  C19  N18  C16  C15     0.00   0.0  0
 W8V  CONST_49  H6   C09  C10  C12   180.00   0.0  0
 W8V  CONST_50  H11  C25  C26  C20   180.00   0.0  0
 W8V  CONST_51  H9   C23  C21  C20   180.00   0.0  0
 W8V  CONST_52  H13  C28  C27  C04     0.00   0.0  0
 W8V  CONST_53  H1   C12  C10  C09   180.00   0.0  0
 W8V  CONST_54  H12  C26  C20  C19     0.00   0.0  0
 W8V  CONST_55  H10  C24  C23  C21   180.00   0.0  0
 W8V  CONST_56  H5   C05  C04  C27     0.00   0.0  0
 W8V  CONST_57  H14  C29  C28  C27   180.00   0.0  0
 W8V  CONST_58  H16  C31  C32  C27   180.00   0.0  0
 W8V  CONST_59  H15  C30  C29  C28   180.00   0.0  0
 W8V  CONST_60  O17  C16  N18  C19   180.00   0.0  0
 W8V  CONST_61  O17  C16  N18  C22     0.00   0.0  0
 W8V  Var_01    N18  C22  C21  C20    -1.11  30.0  1
 W8V  Var_02    C22  N18  C19  C20    -3.02  30.0  1
 W8V  Var_03    C21  C22  N18  C19     2.64  30.0  1
 W8V  Var_04    N18  C19  C20  C21     2.20  30.0  1
 W8V  Var_05    N18  C16  C15  C13    75.75  30.0  2
 W8V  Var_06    C08  N07  C06  C05   109.16  30.0  2
 W8V  Var_07    C15  C08  N07  C06   172.83  30.0  2
 W8V  Var_08    H2   C01  N02  C06  -159.19  30.0  2
 W8V  Var_09    H17  C33  C32  C27    77.76  30.0  2

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
 W8V  plan-1  C01  0.020
 W8V  plan-1  C04  0.020
 W8V  plan-1  C05  0.020
 W8V  plan-1  C06  0.020
 W8V  plan-1  C27  0.020
 W8V  plan-1  N02  0.020
 W8V  plan-1  N03  0.020
 W8V  plan-1  N07  0.020
 W8V  plan-1  H5   0.020
 W8V  plan-2  C10  0.020
 W8V  plan-2  C12  0.020
 W8V  plan-2  C13  0.020
 W8V  plan-2  C08  0.020
 W8V  plan-2  C09  0.020
 W8V  plan-2  C15  0.020
 W8V  plan-2  N07  0.020
 W8V  plan-2  O11  0.020
 W8V  plan-2  O14  0.020
 W8V  plan-2  H1   0.020
 W8V  plan-2  H6   0.020
 W8V  plan-2  C16  0.020
 W8V  plan-3  C20  0.020
 W8V  plan-3  C19  0.020
 W8V  plan-3  C21  0.020
 W8V  plan-3  C22  0.020
 W8V  plan-3  C23  0.020
 W8V  plan-3  C24  0.020
 W8V  plan-3  C25  0.020
 W8V  plan-3  C26  0.020
 W8V  plan-3  H9   0.020
 W8V  plan-3  H10  0.020
 W8V  plan-3  H11  0.020
 W8V  plan-3  H12  0.020
 W8V  plan-4  C04  0.020
 W8V  plan-4  C27  0.020
 W8V  plan-4  C28  0.020
 W8V  plan-4  C29  0.020
 W8V  plan-4  C30  0.020
 W8V  plan-4  C31  0.020
 W8V  plan-4  C32  0.020
 W8V  plan-4  C33  0.020
 W8V  plan-4  H13  0.020
 W8V  plan-4  H14  0.020
 W8V  plan-4  H15  0.020
 W8V  plan-4  H16  0.020
 W8V  plan-5  C15  0.020
 W8V  plan-5  C19  0.020
 W8V  plan-5  C22  0.020
 W8V  plan-5  N18  0.020
 W8V  plan-5  O17  0.020
 W8V  plan-5  C16  0.020

