# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:05:44 2021
#   Inital geometry file: a 122 line input string
#   Ligand name: 5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cnn(c2ccccc2)c1NC(=O)CCc3c[nH]c4ccccc34
#
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
 RPV  RPV  '5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid'  ligand  46  28  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RPV
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
 RPV  C10  C  CR16  0  -0.260  37.9922  61.5012   3.2278
 RPV  C13  C  CR16  0  -0.274  39.2652  60.9369   5.6338
 RPV  C20  C  CR5   0   0.004  40.5847  65.1262   7.9194
 RPV  C21  C  CR15  0  -0.080  41.5059  66.0913   8.2151
 RPV  C24  C  CR16  0  -0.305  38.7765  67.2040  10.2777
 RPV  C26  C  CR16  0  -0.270  37.2308  65.4314   9.6680
 RPV  C28  C  CR56  0   0.034  39.4171  65.4445   8.6879
 RPV  O01  O  OH1   0  -0.600  44.9620  60.4050   6.0168
 RPV  O03  O  O     0  -0.445  45.4091  58.5805   4.8028
 RPV  C04  C  CR5   0  -0.343  43.2392  59.4809   4.7635
 RPV  C05  C  CR15  0  -0.020  42.5900  58.5460   3.9338
 RPV  N06  N  N     0  -0.269  41.3403  58.8765   3.7225
 RPV  N07  N  NR5   0  -0.418  41.1446  60.0078   4.4148
 RPV  C08  C  CR6   0   0.329  39.8692  60.6235   4.4249
 RPV  C09  C  CR16  0  -0.261  39.2401  60.8982   3.2192
 RPV  C11  C  CR16  0  -0.248  37.3863  61.8419   4.4311
 RPV  C12  C  CR16  0  -0.257  38.0246  61.5587   5.6304
 RPV  C14  C  CR5   0   0.677  42.2624  60.4225   5.0429
 RPV  N15  N  NH1   0  -0.734  42.3005  61.5900   5.7800
 RPV  C16  C  C     0   0.515  42.0496  62.8178   5.2256
 RPV  O17  O  O     0  -0.433  41.8061  62.9466   4.0447
 RPV  C18  C  CH2   0  -0.590  42.0395  63.9504   6.2192
 RPV  C19  C  CH2   0  -0.515  40.7197  63.9608   6.9971
 RPV  N22  N  NR15  0  -0.693  40.9834  66.9811   9.1138
 RPV  C23  C  CR56  0   0.353  39.7075  66.6155   9.4225
 RPV  C25  C  CR16  0  -0.284  37.5400  66.5973  10.3886
 RPV  C27  C  CR16  0  -0.370  38.1565  64.8514   8.8224
 RPV  H1   H  HCR6  0   0.267  37.4974  61.7156   2.2900
 RPV  H2   H  HCR6  0   0.278  39.7476  60.6954   6.5714
 RPV  H3   H  HCR5  0   0.282  42.5134  66.2227   7.8523
 RPV  H4   H  HCR6  0   0.258  39.0114  68.1035  10.8327
 RPV  H5   H  HCR6  0   0.246  36.2513  64.9848   9.7797
 RPV  H6   H  HOH1  0   0.488  45.8956  60.3285   6.2642
 RPV  H7   H  HCR5  0   0.283  43.0041  57.6514   3.4953
 RPV  H8   H  HCR6  0   0.273  39.7237  60.6491   2.2844
 RPV  H9   H  HCR6  0   0.265  36.4170  62.3228   4.4330
 RPV  H10  H  HCR6  0   0.269  37.5525  61.8076   6.5719
 RPV  H11  H  HNH1  0   0.424  42.6549  61.5388   6.7233
 RPV  H12  H  HCH2  0   0.269  42.8805  63.8581   6.9110
 RPV  H13  H  HCH2  0   0.273  42.1597  64.8841   5.6700
 RPV  H14  H  HCH2  0   0.251  39.8863  63.9579   6.2877
 RPV  H15  H  HCH2  0   0.245  40.6249  63.0303   7.5660
 RPV  H16  H  HNR5  0   0.408  41.4727  67.7775   9.4853
 RPV  H17  H  HCR6  0   0.249  36.7950  67.0293  11.0440
 RPV  H18  H  HCR6  0   0.238  37.9043  63.9486   8.2781
 RPV  C02  C  C     0   0.489  44.6340  59.4285   5.1794

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
 RPV  C10  C09  aromatic  1.386  0.020  1.386
 RPV  C10  C11  aromatic  1.390  0.020  1.390
 RPV  C09  C08  aromatic  1.387  0.020  1.387
 RPV  C11  C12  aromatic  1.388  0.020  1.388
 RPV  C08  N07  single    1.416  0.020  1.416
 RPV  C08  C13  aromatic  1.387  0.020  1.387
 RPV  N06  N07  aromatic  1.341  0.020  1.341
 RPV  N06  C05  aromatic  1.310  0.020  1.310
 RPV  C12  C13  aromatic  1.388  0.020  1.388
 RPV  O17  C16  double    1.213  0.020  1.213
 RPV  N07  C14  aromatic  1.348  0.020  1.348
 RPV  C05  C04  aromatic  1.409  0.020  1.409
 RPV  C14  C04  aromatic  1.385  0.020  1.385
 RPV  C14  N15  single    1.381  0.020  1.381
 RPV  C16  N15  single    1.370  0.020  1.370
 RPV  C16  C18  single    1.507  0.020  1.507
 RPV  C04  C02  single    1.456  0.020  1.456
 RPV  C18  C19  single    1.532  0.020  1.532
 RPV  C02  O03  double    1.209  0.020  1.209
 RPV  C02  O01  single    1.328  0.020  1.328
 RPV  C19  C20  single    1.492  0.020  1.492
 RPV  C21  C20  aromatic  1.367  0.020  1.367
 RPV  C21  N22  aromatic  1.368  0.020  1.368
 RPV  C20  C28  aromatic  1.434  0.020  1.434
 RPV  N22  C23  aromatic  1.363  0.020  1.363
 RPV  C28  C23  aromatic  1.413  0.020  1.413
 RPV  C28  C27  aromatic  1.400  0.020  1.400
 RPV  C23  C24  aromatic  1.394  0.020  1.394
 RPV  C27  C26  aromatic  1.381  0.020  1.381
 RPV  C24  C25  aromatic  1.382  0.020  1.382
 RPV  C26  C25  aromatic  1.405  0.020  1.405
 RPV  C10  H1   single    0.930  0.020  1.080
 RPV  C13  H2   single    0.930  0.020  1.080
 RPV  C21  H3   single    0.930  0.020  1.080
 RPV  C24  H4   single    0.930  0.020  1.080
 RPV  C26  H5   single    0.930  0.020  1.080
 RPV  O01  H6   single    0.850  0.020  0.980
 RPV  C05  H7   single    0.930  0.020  1.080
 RPV  C09  H8   single    0.930  0.020  1.080
 RPV  C11  H9   single    0.930  0.020  1.080
 RPV  C12  H10  single    0.930  0.020  1.080
 RPV  N15  H11  single    0.860  0.020  1.020
 RPV  C18  H12  single    0.970  0.020  1.090
 RPV  C18  H13  single    0.970  0.020  1.090
 RPV  C19  H14  single    0.970  0.020  1.090
 RPV  C19  H15  single    0.970  0.020  1.090
 RPV  N22  H16  single    0.860  0.020  1.020
 RPV  C25  H17  single    0.930  0.020  1.080
 RPV  C27  H18  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
 RPV  H1   C10  C11  120.17  3.000
 RPV  H1   C10  C09  119.52  3.000
 RPV  C11  C10  C09  120.30  3.000
 RPV  H2   C13  C12  120.05  3.000
 RPV  H2   C13  C08  120.71  3.000
 RPV  C12  C13  C08  119.23  3.000
 RPV  C19  C20  C28  125.34  3.000
 RPV  C28  C20  C21  106.04  3.000
 RPV  C19  C20  C21  128.62  3.000
 RPV  H3   C21  N22  119.88  3.000
 RPV  H3   C21  C20  130.00  3.000
 RPV  N22  C21  C20  110.12  3.000
 RPV  H4   C24  C25  121.18  3.000
 RPV  H4   C24  C23  121.35  3.000
 RPV  C25  C24  C23  117.47  3.000
 RPV  H5   C26  C27  119.76  3.000
 RPV  H5   C26  C25  119.25  3.000
 RPV  C27  C26  C25  120.99  3.000
 RPV  C27  C28  C23  119.11  3.000
 RPV  C27  C28  C20  133.71  3.000
 RPV  C23  C28  C20  107.18  3.000
 RPV  H6   O01  C02  109.94  3.000
 RPV  C14  C04  C05  104.18  3.000
 RPV  C14  C04  C02  129.95  3.000
 RPV  C05  C04  C02  125.86  3.000
 RPV  H7   C05  N06  120.65  3.000
 RPV  H7   C05  C04  127.80  3.000
 RPV  N06  C05  C04  111.55  3.000
 RPV  N07  N06  C05  105.60  3.000
 RPV  C14  N07  C08  127.58  3.000
 RPV  C14  N07  N06  112.29  3.000
 RPV  C08  N07  N06  120.13  3.000
 RPV  C09  C08  N07  119.22  3.000
 RPV  N07  C08  C13  119.77  3.000
 RPV  C09  C08  C13  121.00  3.000
 RPV  H8   C09  C08  120.18  3.000
 RPV  H8   C09  C10  120.54  3.000
 RPV  C08  C09  C10  119.28  3.000
 RPV  H9   C11  C12  120.08  3.000
 RPV  H9   C11  C10  120.07  3.000
 RPV  C12  C11  C10  119.85  3.000
 RPV  H10  C12  C11  120.28  3.000
 RPV  H10  C12  C13  119.40  3.000
 RPV  C11  C12  C13  120.31  3.000
 RPV  N15  C14  N07  122.12  3.000
 RPV  N15  C14  C04  131.51  3.000
 RPV  N07  C14  C04  106.36  3.000
 RPV  H11  N15  C16  119.22  3.000
 RPV  H11  N15  C14  117.75  3.000
 RPV  C16  N15  C14  122.44  3.000
 RPV  C18  C16  O17  124.13  3.000
 RPV  C18  C16  N15  114.07  3.000
 RPV  O17  C16  N15  121.73  3.000
 RPV  H13  C18  H12  107.85  3.000
 RPV  H13  C18  C19  110.19  3.000
 RPV  H12  C18  C19  110.01  3.000
 RPV  H13  C18  C16  108.11  3.000
 RPV  H12  C18  C16  110.41  3.000
 RPV  C19  C18  C16  110.23  3.000
 RPV  H15  C19  H14  105.58  3.000
 RPV  H15  C19  C18  109.44  3.000
 RPV  H14  C19  C18  109.08  3.000
 RPV  H15  C19  C20  109.55  3.000
 RPV  H14  C19  C20  109.49  3.000
 RPV  C18  C19  C20  113.39  3.000
 RPV  H16  N22  C23  125.74  3.000
 RPV  H16  N22  C21  124.87  3.000
 RPV  C23  N22  C21  109.38  3.000
 RPV  N22  C23  C28  107.28  3.000
 RPV  C28  C23  C24  122.11  3.000
 RPV  N22  C23  C24  130.61  3.000
 RPV  H17  C25  C26  119.36  3.000
 RPV  H17  C25  C24  119.30  3.000
 RPV  C26  C25  C24  121.34  3.000
 RPV  H18  C27  C28  120.95  3.000
 RPV  H18  C27  C26  120.08  3.000
 RPV  C28  C27  C26  118.97  3.000
 RPV  C04  C02  O03  123.39  3.000
 RPV  O03  C02  O01  123.64  3.000
 RPV  C04  C02  O01  112.97  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
 RPV  CONST_01  N07  C08  C09  C10   180.00   0.0  0
 RPV  CONST_02  C13  C08  C09  C10     0.00   0.0  0
 RPV  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 RPV  CONST_06  C23  N22  C21  C20     0.00   0.0  0
 RPV  CONST_07  N22  C23  C28  C20     0.00   0.0  0
 RPV  CONST_08  C24  C23  C28  C20   180.00   0.0  0
 RPV  CONST_09  C26  C27  C28  C20   180.00   0.0  0
 RPV  CONST_10  C23  C28  C20  C21     0.00   0.0  0
 RPV  CONST_11  C27  C28  C20  C21   180.00   0.0  0
 RPV  CONST_12  C28  C23  N22  C21     0.00   0.0  0
 RPV  CONST_13  C24  C23  N22  C21   180.00   0.0  0
 RPV  CONST_14  C27  C28  C23  C24     0.00   0.0  0
 RPV  CONST_15  C27  C26  C25  C24     0.00   0.0  0
 RPV  CONST_16  C23  C28  C27  C26     0.00   0.0  0
 RPV  CONST_17  C23  C24  C25  C26     0.00   0.0  0
 RPV  CONST_18  N22  C21  C20  C28     0.00   0.0  0
 RPV  CONST_19  C25  C24  C23  C28     0.00   0.0  0
 RPV  CONST_20  C25  C26  C27  C28     0.00   0.0  0
 RPV  CONST_21  N07  N06  C05  C04     0.00   0.0  0
 RPV  CONST_22  C08  N07  C14  C04   180.00   0.0  0
 RPV  CONST_23  N06  N07  C14  C04     0.00   0.0  0
 RPV  CONST_24  C08  N07  N06  C05   180.00   0.0  0
 RPV  CONST_25  C14  N07  N06  C05     0.00   0.0  0
 RPV  CONST_26  N07  C14  C04  C05     0.00   0.0  0
 RPV  CONST_28  C14  C04  C05  N06     0.00   0.0  0
 RPV  CONST_29  C12  C13  C08  N07   180.00   0.0  0
 RPV  CONST_30  C11  C10  C09  C08     0.00   0.0  0
 RPV  CONST_31  C11  C12  C13  C08     0.00   0.0  0
 RPV  CONST_32  C12  C11  C10  C09     0.00   0.0  0
 RPV  CONST_34  C12  C13  C08  C09     0.00   0.0  0
 RPV  CONST_35  C27  C28  C23  N22   180.00   0.0  0
 RPV  CONST_36  C25  C24  C23  N22   180.00   0.0  0
 RPV  CONST_37  N06  C05  C04  C02   180.00   0.0  0
 RPV  CONST_38  N07  C14  C04  C02   180.00   0.0  0
 RPV  CONST_39  N15  C14  C04  C05   180.00   0.0  0
 RPV  CONST_40  N15  C14  N07  N06   180.00   0.0  0
 RPV  CONST_41  N15  C14  N07  C08     0.00   0.0  0
 RPV  CONST_42  N22  C21  C20  C19   180.00   0.0  0
 RPV  CONST_43  C23  C28  C20  C19   180.00   0.0  0
 RPV  CONST_44  C27  C28  C20  C19     0.00   0.0  0
 RPV  CONST_45  H10  C12  C11  C10   180.00   0.0  0
 RPV  CONST_46  H8   C09  C08  C13   180.00   0.0  0
 RPV  CONST_47  H9   C11  C12  C13   180.00   0.0  0
 RPV  CONST_48  H16  N22  C21  C20   180.00   0.0  0
 RPV  CONST_49  H18  C27  C28  C20     0.00   0.0  0
 RPV  CONST_50  H5   C26  C25  C24   180.00   0.0  0
 RPV  CONST_51  H4   C24  C25  C26   180.00   0.0  0
 RPV  CONST_52  H3   C21  C20  C28   180.00   0.0  0
 RPV  CONST_53  H2   C13  C08  N07     0.00   0.0  0
 RPV  CONST_54  H7   C05  N06  N07   180.00   0.0  0
 RPV  CONST_55  H1   C10  C09  C08   180.00   0.0  0
 RPV  CONST_56  H17  C25  C24  C23   180.00   0.0  0
 RPV  CONST_60  O17  C16  N15  C14     0.00   0.0  0
 RPV  CONST_61  C18  C16  N15  C14   180.00   0.0  0
 RPV  CONST_62  H6   O01  C02  C04   180.00   0.0  0
 RPV  Var_01    C18  C19  C20  C21    -5.31  30.0  2
 RPV  Var_02    C05  C04  C02  O01  -176.83  30.0  3
 RPV  Var_03    C16  C18  C19  C20  -175.01  30.0  1
 RPV  Var_04    C19  C18  C16  N15   -77.69  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
 RPV  plan-1  C04  0.020
 RPV  plan-1  C05  0.020
 RPV  plan-1  N06  0.020
 RPV  plan-1  N07  0.020
 RPV  plan-1  C08  0.020
 RPV  plan-1  C14  0.020
 RPV  plan-1  N15  0.020
 RPV  plan-1  H7   0.020
 RPV  plan-1  C02  0.020
 RPV  plan-2  C10  0.020
 RPV  plan-2  C13  0.020
 RPV  plan-2  N07  0.020
 RPV  plan-2  C08  0.020
 RPV  plan-2  C09  0.020
 RPV  plan-2  C11  0.020
 RPV  plan-2  C12  0.020
 RPV  plan-2  H1   0.020
 RPV  plan-2  H2   0.020
 RPV  plan-2  H8   0.020
 RPV  plan-2  H9   0.020
 RPV  plan-2  H10  0.020
 RPV  plan-3  C20  0.020
 RPV  plan-3  C21  0.020
 RPV  plan-3  C24  0.020
 RPV  plan-3  C26  0.020
 RPV  plan-3  C28  0.020
 RPV  plan-3  C19  0.020
 RPV  plan-3  N22  0.020
 RPV  plan-3  C23  0.020
 RPV  plan-3  C25  0.020
 RPV  plan-3  C27  0.020
 RPV  plan-3  H3   0.020
 RPV  plan-3  H4   0.020
 RPV  plan-3  H5   0.020
 RPV  plan-3  H16  0.020
 RPV  plan-3  H17  0.020
 RPV  plan-3  H18  0.020
 RPV  plan-4  C14  0.020
 RPV  plan-4  N15  0.020
 RPV  plan-4  C16  0.020
 RPV  plan-4  O17  0.020
 RPV  plan-4  C18  0.020
 RPV  plan-4  H11  0.020
 RPV  plan-5  O01  0.020
 RPV  plan-5  O03  0.020
 RPV  plan-5  C04  0.020
 RPV  plan-5  H6   0.020
 RPV  plan-5  C02  0.020

