# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 22:20:40 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 5-amino-N-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenyl-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3)C(=O)Nc4ccon4
#
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
 OCG  OCG  5-amino-N-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-1-phenyl-1H-pyrazole-4-carboxamide  ligand  48  30  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OCG
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
 OCG  N1    N  NR5   0  -0.462   4.6163   0.0783  -0.1809
 OCG  N2    N  N     0  -0.286   4.5273   1.2580  -0.8521
 OCG  C3    C  CR15  0  -0.068   3.2641   1.5746  -0.8181
 OCG  C4    C  CR5   0  -0.341   2.4862   0.6120  -0.1312
 OCG  C5    C  CR5   0   0.624   3.4164  -0.3589   0.2579
 OCG  N6    N  NH2   0  -0.846   3.2239  -1.5452   0.8609
 OCG  C7    C  C     0   0.535   1.0648   0.5418   0.1471
 OCG  O8    O  O     0  -0.490   0.5652  -0.3989   0.7554
 OCG  N9    N  NH1   0  -0.775   0.3189   1.5917  -0.3061
 OCG  C10   C  CR6   0   0.335  -1.0616   1.7484  -0.1134
 OCG  C11   C  CR6   0   0.064  -1.5472   3.0008   0.2881
 OCG  C12   C  CR16  0  -0.292  -2.9200   3.1532   0.4465
 OCG  C13   C  CR16  0  -0.293  -3.7971   2.1013   0.2428
 OCG  C14   C  CR6   0  -0.059  -3.3058   0.8607  -0.1539
 OCG  C15   C  CR16  0  -0.294  -1.9383   0.6984  -0.3492
 OCG  C16   C  C     0   0.548  -4.1824  -0.3074  -0.4466
 OCG  O17   O  O     0  -0.447  -3.8324  -1.2064  -1.1864
 OCG  N18   N  NH1   0  -0.746  -5.3948  -0.2997   0.1770
 OCG  C19   C  CR5   0   0.503  -6.3872  -1.2421   0.0197
 OCG  N20   N  N     0  -0.218  -7.4707  -1.1170   0.7383
 OCG  O21   O  O     0  -0.313  -8.2763  -2.1549   0.3838
 OCG  C22   C  CR15  0   0.104  -7.6691  -2.8903  -0.5418
 OCG  C23   C  CR15  0  -0.476  -6.4542  -2.3780  -0.8333
 OCG  C24   C  CH3   0  -0.752  -0.6143   4.1459   0.5383
 OCG  C25   C  CR6   0   0.317   5.8668  -0.5642  -0.0474
 OCG  C26   C  CR16  0  -0.267   6.6135  -0.8467  -1.1847
 OCG  C27   C  CR16  0  -0.255   7.8443  -1.4712  -1.0540
 OCG  C28   C  CR16  0  -0.248   8.3209  -1.8264   0.2021
 OCG  C29   C  CR16  0  -0.253   7.5694  -1.5401   1.3331
 OCG  C30   C  CR16  0  -0.308   6.3445  -0.8976   1.2139
 OCG  H3    H  HCR5  0   0.265   2.9376   2.4908  -1.2893
 OCG  HN6   H  HNH2  0   0.407   4.0002  -2.0464   1.2580
 OCG  HN6A  H  HNH2  0   0.410   2.3307  -1.6804   1.3047
 OCG  HN9   H  HNH1  0   0.408   0.8057   2.3776  -0.7062
 OCG  H12   H  HCR6  0   0.263  -3.3109   4.1171   0.7464
 OCG  H13   H  HCR6  0   0.262  -4.8569   2.2809   0.3691
 OCG  H15   H  HCR6  0   0.269  -1.5606  -0.2517  -0.6965
 OCG  HN18  H  HNH1  0   0.425  -5.5884   0.4163   0.8615
 OCG  H22   H  HCR5  0   0.311  -8.2042  -3.7508  -0.9123
 OCG  H23   H  HCR5  0   0.295  -5.7319  -2.7500  -1.5341
 OCG  H24   H  HCH3  0   0.256  -0.1187   4.4748  -0.3787
 OCG  H24A  H  HCH3  0   0.264  -1.1504   5.0037   0.9391
 OCG  H24B  H  HCH3  0   0.257   0.1688   3.8773   1.2495
 OCG  H26   H  HCR6  0   0.274   6.2323  -0.5808  -2.1616
 OCG  H27   H  HCR6  0   0.268   8.4283  -1.6886  -1.9384
 OCG  H28   H  HCR6  0   0.266   9.2778  -2.3222   0.2989
 OCG  H29   H  HCR6  0   0.269   7.9413  -1.8007   2.3148
 OCG  H30   H  HCR6  0   0.288   5.7775  -0.6424   2.1007

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
 OCG  C25  N1    single    1.412  0.020  1.412
 OCG  N1   C5    aromatic  1.350  0.020  1.350
 OCG  N1   N2    aromatic  1.360  0.020  1.360
 OCG  N2   C3    aromatic  1.303  0.020  1.303
 OCG  C4   C3    aromatic  1.415  0.020  1.415
 OCG  C3   H3    single    0.930  0.020  1.080
 OCG  C5   C4    aromatic  1.400  0.020  1.400
 OCG  C4   C7    single    1.450  0.020  1.450
 OCG  N6   C5    single    1.345  0.020  1.345
 OCG  N6   HN6   single    0.890  0.020  1.040
 OCG  N6   HN6A  single    0.890  0.020  1.040
 OCG  O8   C7    double    1.227  0.020  1.227
 OCG  C7   N9    single    1.365  0.020  1.365
 OCG  N9   C10   single    1.403  0.020  1.403
 OCG  N9   HN9   single    0.860  0.020  1.020
 OCG  C10  C11   aromatic  1.402  0.020  1.402
 OCG  C10  C15   aromatic  1.388  0.020  1.388
 OCG  C24  C11   single    1.498  0.020  1.498
 OCG  C11  C12   aromatic  1.390  0.020  1.390
 OCG  C12  C13   aromatic  1.385  0.020  1.385
 OCG  C12  H12   single    0.930  0.020  1.080
 OCG  C14  C13   aromatic  1.392  0.020  1.392
 OCG  C13  H13   single    0.930  0.020  1.080
 OCG  C15  C14   aromatic  1.391  0.020  1.391
 OCG  C14  C16   single    1.489  0.020  1.489
 OCG  C15  H15   single    0.930  0.020  1.080
 OCG  O17  C16   double    1.216  0.020  1.216
 OCG  C16  N18   single    1.363  0.020  1.363
 OCG  N18  C19   single    1.378  0.020  1.378
 OCG  N18  HN18  single    0.860  0.020  1.020
 OCG  C19  C23   aromatic  1.422  0.020  1.422
 OCG  C19  N20   aromatic  1.306  0.020  1.306
 OCG  N20  O21   aromatic  1.361  0.020  1.361
 OCG  C22  O21   aromatic  1.329  0.020  1.329
 OCG  C23  C22   aromatic  1.350  0.020  1.350
 OCG  C22  H22   single    0.930  0.020  1.080
 OCG  C23  H23   single    0.930  0.020  1.080
 OCG  C24  H24   single    0.970  0.020  1.090
 OCG  C24  H24A  single    0.970  0.020  1.090
 OCG  C24  H24B  single    0.970  0.020  1.090
 OCG  C30  C25   aromatic  1.389  0.020  1.389
 OCG  C26  C25   aromatic  1.390  0.020  1.390
 OCG  C27  C26   aromatic  1.386  0.020  1.386
 OCG  C26  H26   single    0.930  0.020  1.080
 OCG  C28  C27   aromatic  1.390  0.020  1.390
 OCG  C27  H27   single    0.930  0.020  1.080
 OCG  C28  C29   aromatic  1.388  0.020  1.388
 OCG  C28  H28   single    0.930  0.020  1.080
 OCG  C29  C30   aromatic  1.388  0.020  1.388
 OCG  C29  H29   single    0.930  0.020  1.080
 OCG  C30  H30   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
 OCG  C25   N1   C5    127.50  3.000
 OCG  C5    N1   N2    112.52  3.000
 OCG  C25   N1   N2    119.95  3.000
 OCG  C3    N2   N1    105.15  3.000
 OCG  H3    C3   C4    128.47  3.000
 OCG  H3    C3   N2    119.18  3.000
 OCG  C4    C3   N2    112.35  3.000
 OCG  C7    C4   C5    124.37  3.000
 OCG  C7    C4   C3    131.66  3.000
 OCG  C5    C4   C3    103.97  3.000
 OCG  N6    C5   C4    129.90  3.000
 OCG  N6    C5   N1    123.96  3.000
 OCG  C4    C5   N1    106.00  3.000
 OCG  HN6A  N6   HN6   116.36  3.000
 OCG  HN6A  N6   C5    116.31  3.000
 OCG  HN6   N6   C5    120.40  3.000
 OCG  N9    C7   O8    122.13  3.000
 OCG  N9    C7   C4    115.76  3.000
 OCG  O8    C7   C4    122.11  3.000
 OCG  HN9   N9   C10   116.30  3.000
 OCG  HN9   N9   C7    117.89  3.000
 OCG  C10   N9   C7    125.31  3.000
 OCG  C15   C10  C11   120.37  3.000
 OCG  C15   C10  N9    120.91  3.000
 OCG  C11   C10  N9    118.69  3.000
 OCG  C24   C11  C12   120.80  3.000
 OCG  C12   C11  C10   118.20  3.000
 OCG  C24   C11  C10   121.00  3.000
 OCG  H12   C12  C13   119.24  3.000
 OCG  H12   C12  C11   119.06  3.000
 OCG  C13   C12  C11   121.70  3.000
 OCG  H13   C13  C14   121.79  3.000
 OCG  H13   C13  C12   118.49  3.000
 OCG  C14   C13  C12   119.69  3.000
 OCG  C16   C14  C15   117.36  3.000
 OCG  C16   C14  C13   123.17  3.000
 OCG  C15   C14  C13   119.41  3.000
 OCG  H15   C15  C14   119.45  3.000
 OCG  H15   C15  C10   119.96  3.000
 OCG  C14   C15  C10   120.59  3.000
 OCG  N18   C16  O17   122.58  3.000
 OCG  N18   C16  C14   115.41  3.000
 OCG  O17   C16  C14   122.01  3.000
 OCG  HN18  N18  C19   115.13  3.000
 OCG  HN18  N18  C16   119.00  3.000
 OCG  C19   N18  C16   125.77  3.000
 OCG  C23   C19  N20   111.56  3.000
 OCG  N20   C19  N18   117.98  3.000
 OCG  C23   C19  N18   130.45  3.000
 OCG  O21   N20  C19   105.95  3.000
 OCG  C22   O21  N20   109.45  3.000
 OCG  H22   C22  C23   132.43  3.000
 OCG  H22   C22  O21   117.00  3.000
 OCG  C23   C22  O21   110.58  3.000
 OCG  H23   C23  C22   127.96  3.000
 OCG  H23   C23  C19   129.57  3.000
 OCG  C22   C23  C19   102.47  3.000
 OCG  H24B  C24  H24A  107.91  3.000
 OCG  H24B  C24  H24   107.19  3.000
 OCG  H24A  C24  H24   107.17  3.000
 OCG  H24B  C24  C11   111.57  3.000
 OCG  H24A  C24  C11   110.93  3.000
 OCG  H24   C24  C11   111.86  3.000
 OCG  C30   C25  C26   120.63  3.000
 OCG  C26   C25  N1    119.41  3.000
 OCG  C30   C25  N1    119.96  3.000
 OCG  H26   C26  C27   120.58  3.000
 OCG  H26   C26  C25   119.98  3.000
 OCG  C27   C26  C25   119.44  3.000
 OCG  H27   C27  C28   120.15  3.000
 OCG  H27   C27  C26   119.52  3.000
 OCG  C28   C27  C26   120.33  3.000
 OCG  H28   C28  C29   120.04  3.000
 OCG  H28   C28  C27   120.09  3.000
 OCG  C29   C28  C27   119.88  3.000
 OCG  H29   C29  C30   119.52  3.000
 OCG  H29   C29  C28   120.25  3.000
 OCG  C30   C29  C28   120.22  3.000
 OCG  H30   C30  C29   120.05  3.000
 OCG  H30   C30  C25   120.45  3.000
 OCG  C29   C30  C25   119.50  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
 OCG  CONST_01  C29   C30  C25  N1   180.00   0.0  0
 OCG  CONST_02  C27   C26  C25  N1   180.00   0.0  0
 OCG  CONST_03  C3    C4   C5   N1     0.00   0.0  0
 OCG  CONST_04  C4    C3   N2   N1     0.00   0.0  0
 OCG  CONST_07  C4    C5   N1   N2     0.00   0.0  0
 OCG  CONST_08  C5    C4   C3   N2     0.00   0.0  0
 OCG  CONST_09  C25   N1   N2   C3   180.00   0.0  0
 OCG  CONST_10  C5    N1   N2   C3     0.00   0.0  0
 OCG  CONST_11  C25   N1   C5   C4   180.00   0.0  0
 OCG  CONST_14  C13   C12  C11  C10    0.00   0.0  0
 OCG  CONST_15  C13   C14  C15  C10    0.00   0.0  0
 OCG  CONST_16  C14   C15  C10  C11    0.00   0.0  0
 OCG  CONST_17  C14   C13  C12  C11    0.00   0.0  0
 OCG  CONST_18  C15   C10  C11  C12    0.00   0.0  0
 OCG  CONST_19  C15   C14  C13  C12    0.00   0.0  0
 OCG  CONST_20  O21   C22  C23  C19    0.00   0.0  0
 OCG  CONST_21  C22   O21  N20  C19    0.00   0.0  0
 OCG  CONST_22  C22   C23  C19  N20    0.00   0.0  0
 OCG  CONST_23  C23   C22  O21  N20    0.00   0.0  0
 OCG  CONST_24  C23   C19  N20  O21    0.00   0.0  0
 OCG  CONST_25  C28   C29  C30  C25    0.00   0.0  0
 OCG  CONST_26  C28   C27  C26  C25    0.00   0.0  0
 OCG  CONST_27  C29   C30  C25  C26    0.00   0.0  0
 OCG  CONST_28  C29   C28  C27  C26    0.00   0.0  0
 OCG  CONST_29  C30   C25  C26  C27    0.00   0.0  0
 OCG  CONST_30  C30   C29  C28  C27    0.00   0.0  0
 OCG  CONST_31  C7    C4   C5   N1   180.00   0.0  0
 OCG  CONST_32  N6    C5   N1   N2   180.00   0.0  0
 OCG  CONST_33  C7    C4   C3   N2   180.00   0.0  0
 OCG  CONST_34  N6    C5   C4   C3   180.00   0.0  0
 OCG  CONST_35  C25   N1   C5   N6     0.00   0.0  0
 OCG  CONST_36  C12   C11  C10  N9   180.00   0.0  0
 OCG  CONST_37  C14   C15  C10  N9   180.00   0.0  0
 OCG  CONST_38  C16   C14  C15  C10  180.00   0.0  0
 OCG  CONST_39  C16   C14  C13  C12  180.00   0.0  0
 OCG  CONST_40  C24   C11  C12  C13  180.00   0.0  0
 OCG  CONST_41  C24   C11  C10  C15  180.00   0.0  0
 OCG  CONST_42  C22   C23  C19  N18  180.00   0.0  0
 OCG  CONST_43  O21   N20  C19  N18  180.00   0.0  0
 OCG  CONST_44  H30   C30  C25  N1     0.00   0.0  0
 OCG  CONST_45  H26   C26  C25  N1     0.00   0.0  0
 OCG  CONST_46  H3    C3   N2   N1   180.00   0.0  0
 OCG  CONST_47  H12   C12  C11  C10  180.00   0.0  0
 OCG  CONST_48  H15   C15  C10  C11  180.00   0.0  0
 OCG  CONST_49  H13   C13  C12  C11  180.00   0.0  0
 OCG  CONST_50  H22   C22  C23  C19  180.00   0.0  0
 OCG  CONST_51  H23   C23  C19  N20  180.00   0.0  0
 OCG  CONST_52  H29   C29  C30  C25  180.00   0.0  0
 OCG  CONST_53  H27   C27  C26  C25  180.00   0.0  0
 OCG  CONST_54  H28   C28  C27  C26  180.00   0.0  0
 OCG  CONST_55  C10   N9   C7   C4   180.00   0.0  0
 OCG  CONST_56  C19   N18  C16  C14  180.00   0.0  0
 OCG  CONST_59  C23   C19  N18  C16    0.00   0.0  0
 OCG  CONST_60  N20   C19  N18  C16  180.00   0.0  0
 OCG  CONST_62  HN6A  N6   C5   N1   180.00   0.0  0
 OCG  CONST_64  HN18  N18  C19  N20    0.00   0.0  0
 OCG  CONST_65  C10   N9   C7   O8     0.00   0.0  0
 OCG  CONST_66  C19   N18  C16  O17    0.00   0.0  0
 OCG  Var_01    O8    C7   C4   C3   179.08  30.0  2
 OCG  Var_02    O17   C16  C14  C13  155.14  30.0  2
 OCG  Var_03    H24   C24  C11  C10   66.27  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
 OCG  plan-1  N1    0.020
 OCG  plan-1  N2    0.020
 OCG  plan-1  C3    0.020
 OCG  plan-1  C4    0.020
 OCG  plan-1  C5    0.020
 OCG  plan-1  N6    0.020
 OCG  plan-1  C7    0.020
 OCG  plan-1  C25   0.020
 OCG  plan-1  H3    0.020
 OCG  plan-2  N18   0.020
 OCG  plan-2  C19   0.020
 OCG  plan-2  N20   0.020
 OCG  plan-2  O21   0.020
 OCG  plan-2  C22   0.020
 OCG  plan-2  C23   0.020
 OCG  plan-2  H22   0.020
 OCG  plan-2  H23   0.020
 OCG  plan-3  N9    0.020
 OCG  plan-3  C10   0.020
 OCG  plan-3  C11   0.020
 OCG  plan-3  C12   0.020
 OCG  plan-3  C13   0.020
 OCG  plan-3  C14   0.020
 OCG  plan-3  C15   0.020
 OCG  plan-3  C16   0.020
 OCG  plan-3  C24   0.020
 OCG  plan-3  H12   0.020
 OCG  plan-3  H13   0.020
 OCG  plan-3  H15   0.020
 OCG  plan-4  N1    0.020
 OCG  plan-4  C25   0.020
 OCG  plan-4  C26   0.020
 OCG  plan-4  C27   0.020
 OCG  plan-4  C28   0.020
 OCG  plan-4  C29   0.020
 OCG  plan-4  C30   0.020
 OCG  plan-4  H26   0.020
 OCG  plan-4  H27   0.020
 OCG  plan-4  H28   0.020
 OCG  plan-4  H29   0.020
 OCG  plan-4  H30   0.020
 OCG  plan-5  C4    0.020
 OCG  plan-5  C7    0.020
 OCG  plan-5  O8    0.020
 OCG  plan-5  N9    0.020
 OCG  plan-5  C10   0.020
 OCG  plan-5  HN9   0.020
 OCG  plan-6  C14   0.020
 OCG  plan-6  C16   0.020
 OCG  plan-6  O17   0.020
 OCG  plan-6  N18   0.020
 OCG  plan-6  C19   0.020
 OCG  plan-6  HN18  0.020
 OCG  plan-7  C5    0.020
 OCG  plan-7  N6    0.020
 OCG  plan-7  HN6   0.020
 OCG  plan-7  HN6A  0.020

