# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 16:26:30 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: 4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(cc3c2)c4ccccc4)c1C
#
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
 WEJ  WEJ  4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide  ligand  42  25  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WEJ
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
 WEJ  C5   C  CH3   0  -0.736  19.2819   2.6530  -35.8392
 WEJ  C10  C  CR5   0  -0.182  17.0595   1.4481  -35.1819
 WEJ  N12  N  NR15  0  -0.470  17.5863   1.5542  -37.2933
 WEJ  C15  C  CR5   0   0.126  16.1010   0.8241  -36.0157
 WEJ  C17  C  CR16  0  -0.149  12.1478   0.8684  -33.4443
 WEJ  C20  C  CR56  0   0.446  10.7894  -0.7931  -32.8281
 WEJ  C1   C  CH3   0  -0.779  17.1016   1.5702  -33.6946
 WEJ  C11  C  CR5   0   0.390  18.0157   1.9089  -36.0654
 WEJ  C16  C  C     0   0.479  14.8554   0.0982  -35.6750
 WEJ  C23  C  CR16  0  -0.317   9.1557  -5.0192  -31.6559
 WEJ  C25  C  CR16  0  -0.234   8.2032  -5.9178  -31.2051
 WEJ  C27  C  CR16  0  -0.262   6.8900  -5.5078  -31.0094
 WEJ  C29  C  CR16  0  -0.236   6.5390  -4.1916  -31.2748
 WEJ  C31  C  CR16  0  -0.307   7.4891  -3.2911  -31.7333
 WEJ  C33  C  CR6   0   0.067   8.8129  -3.6921  -31.9288
 WEJ  C34  C  CR5   0   0.392   9.8314  -2.7662  -32.4158
 WEJ  C35  C  CR15  0  -0.482  11.0155  -3.0449  -33.0542
 WEJ  C37  C  CR56  0   0.041  11.6451  -1.7997  -33.3282
 WEJ  C38  C  CR16  0  -0.273  12.8390  -1.3946  -33.9182
 WEJ  C40  C  CR6   0   0.262  13.0866  -0.0314  -33.9777
 WEJ  N13  N  N     0  -0.274  16.4467   0.8957  -37.2926
 WEJ  N19  N  N     0  -0.416  11.0156   0.5076  -32.8649
 WEJ  N21  N  NR15  0  -0.735   9.6989  -1.4042  -32.2920
 WEJ  N41  N  NH1   0  -0.761  14.2698   0.5009  -34.5168
 WEJ  O9   O  O     0  -0.458  14.4083  -0.7859  -36.3827
 WEJ  H1   H  HCH3  0   0.260  19.1029   3.7248  -35.7414
 WEJ  H2   H  HCH3  0   0.259  19.7688   2.3181  -34.9245
 WEJ  H3   H  HCH3  0   0.260  19.9804   2.5066  -36.6623
 WEJ  H4   H  HNR5  0   0.418  18.0523   1.7418  -38.1688
 WEJ  H5   H  HCR6  0   0.267  12.3515   1.9337  -33.4929
 WEJ  H6   H  HCH3  0   0.247  16.4655   2.3778  -33.3243
 WEJ  H7   H  HCH3  0   0.252  16.7840   0.6511  -33.2022
 WEJ  H8   H  HCH3  0   0.257  18.1132   1.7875  -33.3530
 WEJ  H10  H  HCR6  0   0.260   8.4899  -6.9402  -30.9961
 WEJ  H11  H  HCR6  0   0.259   6.1471  -6.2089  -30.6523
 WEJ  H12  H  HCR6  0   0.260   5.5184  -3.8616  -31.1314
 WEJ  H13  H  HCR6  0   0.253   7.1798  -2.2772  -31.9549
 WEJ  H14  H  HCR5  0   0.258  11.3779  -4.0255  -33.3188
 WEJ  H15  H  HCR6  0   0.270  13.5490  -2.1181  -34.2928
 WEJ  H16  H  HNR5  0   0.413   8.9615  -0.9227  -31.8022
 WEJ  H17  H  HNH1  0   0.421  14.5942   1.3613  -34.1028
 WEJ  H9   H  HCR6  0   0.255  10.1790  -5.3500  -31.7815

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
 WEJ  N12  N13  aromatic  1.316  0.020  1.316
 WEJ  N12  C11  aromatic  1.348  0.020  1.348
 WEJ  N13  C15  aromatic  1.325  0.020  1.325
 WEJ  C11  C5   single    1.486  0.020  1.486
 WEJ  C11  C10  aromatic  1.381  0.020  1.381
 WEJ  O9   C16  double    1.218  0.020  1.218
 WEJ  C15  C16  single    1.481  0.020  1.481
 WEJ  C15  C10  aromatic  1.415  0.020  1.415
 WEJ  C16  N41  single    1.359  0.020  1.359
 WEJ  C10  C1   single    1.493  0.020  1.493
 WEJ  N41  C40  single    1.405  0.020  1.405
 WEJ  C40  C38  aromatic  1.387  0.020  1.387
 WEJ  C40  C17  aromatic  1.406  0.020  1.406
 WEJ  C38  C37  aromatic  1.392  0.020  1.392
 WEJ  C17  N19  aromatic  1.322  0.020  1.322
 WEJ  C37  C35  aromatic  1.422  0.020  1.422
 WEJ  C37  C20  aromatic  1.413  0.020  1.413
 WEJ  C35  C34  aromatic  1.374  0.020  1.374
 WEJ  N19  C20  aromatic  1.321  0.020  1.321
 WEJ  C20  N21  aromatic  1.360  0.020  1.360
 WEJ  C34  N21  aromatic  1.374  0.020  1.374
 WEJ  C34  C33  single    1.460  0.020  1.460
 WEJ  C33  C23  aromatic  1.398  0.020  1.398
 WEJ  C33  C31  aromatic  1.397  0.020  1.397
 WEJ  C23  C25  aromatic  1.385  0.020  1.385
 WEJ  C31  C29  aromatic  1.387  0.020  1.387
 WEJ  C25  C27  aromatic  1.390  0.020  1.390
 WEJ  C29  C27  aromatic  1.388  0.020  1.388
 WEJ  C5   H1   single    0.970  0.020  1.090
 WEJ  C5   H2   single    0.970  0.020  1.090
 WEJ  C5   H3   single    0.970  0.020  1.090
 WEJ  N12  H4   single    0.860  0.020  1.020
 WEJ  C17  H5   single    0.930  0.020  1.080
 WEJ  C1   H6   single    0.970  0.020  1.090
 WEJ  C1   H7   single    0.970  0.020  1.090
 WEJ  C1   H8   single    0.970  0.020  1.090
 WEJ  C23  H9   single    0.930  0.020  1.080
 WEJ  C25  H10  single    0.930  0.020  1.080
 WEJ  C27  H11  single    0.930  0.020  1.080
 WEJ  C29  H12  single    0.930  0.020  1.080
 WEJ  C31  H13  single    0.930  0.020  1.080
 WEJ  C35  H14  single    0.930  0.020  1.080
 WEJ  C38  H15  single    0.930  0.020  1.080
 WEJ  N21  H16  single    0.860  0.020  1.020
 WEJ  N41  H17  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
 WEJ  H3   C5   H2   107.86  3.000
 WEJ  H3   C5   H1   107.75  3.000
 WEJ  H2   C5   H1   107.47  3.000
 WEJ  H3   C5   C11  111.34  3.000
 WEJ  H2   C5   C11  110.78  3.000
 WEJ  H1   C5   C11  111.46  3.000
 WEJ  C11  C10  C1   126.20  3.000
 WEJ  C1   C10  C15  129.95  3.000
 WEJ  C11  C10  C15  103.83  3.000
 WEJ  H4   N12  N13  119.55  3.000
 WEJ  H4   N12  C11  126.44  3.000
 WEJ  N13  N12  C11  114.01  3.000
 WEJ  N13  C15  C16  117.87  3.000
 WEJ  C16  C15  C10  130.54  3.000
 WEJ  N13  C15  C10  111.55  3.000
 WEJ  H5   C17  N19  116.62  3.000
 WEJ  H5   C17  C40  119.07  3.000
 WEJ  N19  C17  C40  124.31  3.000
 WEJ  N21  C20  N19  126.21  3.000
 WEJ  N21  C20  C37  107.76  3.000
 WEJ  N19  C20  C37  126.03  3.000
 WEJ  H8   C1   H7   107.29  3.000
 WEJ  H8   C1   H6   106.67  3.000
 WEJ  H7   C1   H6   107.48  3.000
 WEJ  H8   C1   C10  110.78  3.000
 WEJ  H7   C1   C10  111.89  3.000
 WEJ  H6   C1   C10  112.44  3.000
 WEJ  N12  C11  C10  105.92  3.000
 WEJ  C10  C11  C5   131.27  3.000
 WEJ  N12  C11  C5   122.81  3.000
 WEJ  O9   C16  N41  123.52  3.000
 WEJ  N41  C16  C15  114.41  3.000
 WEJ  O9   C16  C15  122.07  3.000
 WEJ  H9   C23  C33  119.95  3.000
 WEJ  H9   C23  C25  119.31  3.000
 WEJ  C33  C23  C25  120.73  3.000
 WEJ  H10  C25  C27  120.12  3.000
 WEJ  H10  C25  C23  119.58  3.000
 WEJ  C27  C25  C23  120.29  3.000
 WEJ  H11  C27  C29  120.26  3.000
 WEJ  H11  C27  C25  120.28  3.000
 WEJ  C29  C27  C25  119.46  3.000
 WEJ  H12  C29  C31  119.46  3.000
 WEJ  H12  C29  C27  120.16  3.000
 WEJ  C31  C29  C27  120.38  3.000
 WEJ  H13  C31  C33  120.71  3.000
 WEJ  H13  C31  C29  118.67  3.000
 WEJ  C33  C31  C29  120.60  3.000
 WEJ  C34  C33  C31  121.72  3.000
 WEJ  C31  C33  C23  118.53  3.000
 WEJ  C34  C33  C23  119.75  3.000
 WEJ  N21  C34  C35  109.03  3.000
 WEJ  N21  C34  C33  122.09  3.000
 WEJ  C35  C34  C33  128.87  3.000
 WEJ  H14  C35  C37  126.88  3.000
 WEJ  H14  C35  C34  126.03  3.000
 WEJ  C37  C35  C34  107.07  3.000
 WEJ  C38  C37  C35  135.75  3.000
 WEJ  C35  C37  C20  106.71  3.000
 WEJ  C38  C37  C20  117.53  3.000
 WEJ  H15  C38  C40  121.73  3.000
 WEJ  H15  C38  C37  121.04  3.000
 WEJ  C40  C38  C37  117.22  3.000
 WEJ  N41  C40  C38  122.63  3.000
 WEJ  C38  C40  C17  119.59  3.000
 WEJ  N41  C40  C17  117.75  3.000
 WEJ  C15  N13  N12  104.68  3.000
 WEJ  C20  N19  C17  115.32  3.000
 WEJ  H16  N21  C34  126.02  3.000
 WEJ  H16  N21  C20  124.30  3.000
 WEJ  C34  N21  C20  109.42  3.000
 WEJ  H17  N41  C40  115.89  3.000
 WEJ  H17  N41  C16  117.65  3.000
 WEJ  C40  N41  C16  125.29  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
 WEJ  CONST_01  N13  N12  C11  C10     0.00   0.0  0
 WEJ  CONST_02  N12  N13  C15  C10     0.00   0.0  0
 WEJ  CONST_03  C15  C10  C11  N12     0.00   0.0  0
 WEJ  CONST_04  C11  N12  N13  C15     0.00   0.0  0
 WEJ  CONST_05  C37  C38  C40  C17     0.00   0.0  0
 WEJ  CONST_06  C37  C20  N19  C17     0.00   0.0  0
 WEJ  CONST_07  N21  C20  N19  C17   180.00   0.0  0
 WEJ  CONST_08  C40  C38  C37  C20     0.00   0.0  0
 WEJ  CONST_09  C34  C35  C37  C20     0.00   0.0  0
 WEJ  CONST_10  C40  C17  N19  C20     0.00   0.0  0
 WEJ  CONST_11  C35  C34  N21  C20     0.00   0.0  0
 WEJ  CONST_12  C33  C34  N21  C20   180.00   0.0  0
 WEJ  CONST_13  N13  C15  C10  C11     0.00   0.0  0
 WEJ  CONST_16  C29  C31  C33  C23     0.00   0.0  0
 WEJ  CONST_17  C29  C27  C25  C23     0.00   0.0  0
 WEJ  CONST_18  C34  C33  C23  C25   180.00   0.0  0
 WEJ  CONST_19  C31  C33  C23  C25     0.00   0.0  0
 WEJ  CONST_20  C31  C29  C27  C25     0.00   0.0  0
 WEJ  CONST_21  C33  C23  C25  C27     0.00   0.0  0
 WEJ  CONST_22  C33  C31  C29  C27     0.00   0.0  0
 WEJ  CONST_23  C34  C33  C31  C29   180.00   0.0  0
 WEJ  CONST_26  C37  C35  C34  C33   180.00   0.0  0
 WEJ  CONST_27  C38  C37  C35  C34   180.00   0.0  0
 WEJ  CONST_28  C37  C20  N21  C34     0.00   0.0  0
 WEJ  CONST_29  N19  C20  N21  C34   180.00   0.0  0
 WEJ  CONST_30  C40  C38  C37  C35   180.00   0.0  0
 WEJ  CONST_31  N19  C20  C37  C35   180.00   0.0  0
 WEJ  CONST_32  N21  C20  C37  C35     0.00   0.0  0
 WEJ  CONST_33  N21  C34  C35  C37     0.00   0.0  0
 WEJ  CONST_34  N19  C17  C40  C38     0.00   0.0  0
 WEJ  CONST_35  N19  C20  C37  C38     0.00   0.0  0
 WEJ  CONST_36  N21  C20  C37  C38   180.00   0.0  0
 WEJ  CONST_37  N13  N12  C11  C5    180.00   0.0  0
 WEJ  CONST_38  C15  C10  C11  C5    180.00   0.0  0
 WEJ  CONST_39  C16  C15  N13  N12   180.00   0.0  0
 WEJ  CONST_40  C1   C10  C11  N12   180.00   0.0  0
 WEJ  CONST_41  N13  C15  C10  C1    180.00   0.0  0
 WEJ  CONST_42  C16  C15  C10  C11   180.00   0.0  0
 WEJ  CONST_43  N41  C40  C38  C37   180.00   0.0  0
 WEJ  CONST_44  N41  C40  C17  N19   180.00   0.0  0
 WEJ  CONST_45  H4   N12  C11  C10   180.00   0.0  0
 WEJ  CONST_46  H15  C38  C40  C17   180.00   0.0  0
 WEJ  CONST_47  H14  C35  C37  C20   180.00   0.0  0
 WEJ  CONST_48  H5   C17  N19  C20   180.00   0.0  0
 WEJ  CONST_49  H13  C31  C33  C23   180.00   0.0  0
 WEJ  CONST_50  H11  C27  C25  C23   180.00   0.0  0
 WEJ  CONST_51  H12  C29  C27  C25   180.00   0.0  0
 WEJ  CONST_52  H9   C23  C25  C27   180.00   0.0  0
 WEJ  CONST_53  H10  C25  C27  C29   180.00   0.0  0
 WEJ  CONST_54  H16  N21  C34  C33     0.00   0.0  0
 WEJ  CONST_55  C40  N41  C16  C15   180.00   0.0  0
 WEJ  CONST_59  O9   C16  N41  C40     0.00   0.0  0
 WEJ  Var_01    O9   C16  C15  C10  -151.54  30.0  2
 WEJ  Var_02    H1   C5   C11  C10   -83.07  30.0  2
 WEJ  Var_03    H6   C1   C10  C15   -80.76  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
 WEJ  plan-1  C5   0.020
 WEJ  plan-1  C10  0.020
 WEJ  plan-1  N12  0.020
 WEJ  plan-1  C15  0.020
 WEJ  plan-1  C1   0.020
 WEJ  plan-1  C11  0.020
 WEJ  plan-1  C16  0.020
 WEJ  plan-1  N13  0.020
 WEJ  plan-1  H4   0.020
 WEJ  plan-2  C23  0.020
 WEJ  plan-2  C25  0.020
 WEJ  plan-2  C27  0.020
 WEJ  plan-2  C29  0.020
 WEJ  plan-2  C31  0.020
 WEJ  plan-2  C33  0.020
 WEJ  plan-2  C34  0.020
 WEJ  plan-2  H10  0.020
 WEJ  plan-2  H11  0.020
 WEJ  plan-2  H12  0.020
 WEJ  plan-2  H13  0.020
 WEJ  plan-2  H9   0.020
 WEJ  plan-3  C17  0.020
 WEJ  plan-3  C20  0.020
 WEJ  plan-3  C33  0.020
 WEJ  plan-3  C34  0.020
 WEJ  plan-3  C35  0.020
 WEJ  plan-3  C37  0.020
 WEJ  plan-3  C38  0.020
 WEJ  plan-3  C40  0.020
 WEJ  plan-3  N19  0.020
 WEJ  plan-3  N21  0.020
 WEJ  plan-3  N41  0.020
 WEJ  plan-3  H5   0.020
 WEJ  plan-3  H14  0.020
 WEJ  plan-3  H15  0.020
 WEJ  plan-3  H16  0.020
 WEJ  plan-4  C15  0.020
 WEJ  plan-4  C16  0.020
 WEJ  plan-4  C40  0.020
 WEJ  plan-4  N41  0.020
 WEJ  plan-4  O9   0.020
 WEJ  plan-4  H17  0.020

