# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 10:11:30 2022
#   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  45  28  .  2022-03-23  2022-03-23
;
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  -0.254  37.9217  60.8779   2.7381
 RPV  C13  C  CR16   0  -0.288  39.1526  60.8423   5.2281
 RPV  C20  C  CR5    0   0.001  40.5554  65.2724   7.9802
 RPV  C21  C  CR15   0  -0.081  41.5373  66.1922   8.2186
 RPV  C24  C  CR16   0  -0.304  39.1198  67.2324  10.6725
 RPV  C26  C  CR16   0  -0.267  37.4568  65.5389  10.1497
 RPV  C28  C  CR56   0   0.030  39.5014  65.5719   8.9038
 RPV  O01  O  OC    -1  -0.599  44.6904  60.7281   6.3820
 RPV  O03  O  O      0  -0.582  45.4838  59.0044   5.1956
 RPV  C04  C  CR5    0  -0.394  43.2841  59.6973   4.8262
 RPV  C05  C  CR15   0  -0.061  42.8111  58.6895   3.9664
 RPV  N06  N  N      0  -0.295  41.5697  58.8979   3.5895
 RPV  N07  N  NR5    0  -0.437  41.1993  60.0413   4.1972
 RPV  C08  C  CR6    0   0.353  39.8591  60.4720   4.0911
 RPV  C09  C  CR16   0  -0.285  39.2458  60.4811   2.8451
 RPV  C11  C  CR16   0  -0.256  37.2139  61.2745   3.8657
 RPV  C12  C  CR16   0  -0.252  37.8339  61.2567   5.1077
 RPV  C14  C  CR5    0   0.629  42.2116  60.5599   4.9308
 RPV  N15  N  NH1    0  -0.717  42.1496  61.7276   5.6673
 RPV  C16  C  C      0   0.499  41.7238  62.9304   5.1728
 RPV  O17  O  O      0  -0.439  41.2379  63.0532   4.0668
 RPV  C18  C  CH2    0  -0.575  41.8293  64.0667   6.1597
 RPV  C19  C  CH2    0  -0.505  40.5405  64.1641   6.9797
 RPV  N22  N  NR15   0  -0.694  41.1570  67.0378   9.2258
 RPV  C23  C  CR56   0   0.353  39.9174  66.6840   9.6686
 RPV  C25  C  CR16   0  -0.281  37.8896  66.6452  10.9002
 RPV  C27  C  CR16   0  -0.368  38.2494  64.9999   9.1550
 RPV  H1   H  HCR6   0   0.260  37.4447  60.8854   1.7669
 RPV  H2   H  HCR6   0   0.273  39.6208  60.8065   6.2027
 RPV  H3   H  HCR5   0   0.280  42.4983  66.3158   7.7438
 RPV  H4   H  HCR6   0   0.255  39.4514  68.0847  11.2522
 RPV  H5   H  HCR6   0   0.242  36.4867  65.1059  10.3576
 RPV  H7   H  HCR5   0   0.258  43.3421  57.8165   3.6172
 RPV  H8   H  HCR6   0   0.266  39.8024  60.1852   1.9660
 RPV  H9   H  HCR6   0   0.258  36.1830  61.5913   3.7770
 RPV  H10  H  HCR6   0   0.261  37.2866  61.5510   5.9937
 RPV  H11  H  HNH1   0   0.410  42.8619  61.7347   6.3935
 RPV  H12  H  HCH2   0   0.259  42.6815  63.9260   6.8286
 RPV  H13  H  HCH2   0   0.265  41.9910  64.9919   5.6051
 RPV  H14  H  HCH2   0   0.247  39.6909  64.2925   6.3015
 RPV  H15  H  HCH2   0   0.246  40.3687  63.2127   7.4929
 RPV  H16  H  HNR5   0   0.405  41.7151  67.7942   9.5844
 RPV  H17  H  HCR6   0   0.245  37.2465  67.0458  11.6733
 RPV  H18  H  HCR6   0   0.240  37.9067  64.1465   8.5817
 RPV  C02  C  C      0   0.395  44.6042  59.8193   5.5214

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  1.389  0.020  1.389
 RPV  C09  C08  aromatic  1.389  0.020  1.389
 RPV  C11  C12  aromatic  1.388  0.020  1.388
 RPV  C08  N07  single    1.412  0.020  1.412
 RPV  C08  C13  aromatic  1.389  0.020  1.389
 RPV  N06  N07  aromatic  1.347  0.020  1.347
 RPV  N06  C05  aromatic  1.314  0.020  1.314
 RPV  C12  C13  aromatic  1.387  0.020  1.387
 RPV  O17  C16  double    1.214  0.020  1.214
 RPV  N07  C14  aromatic  1.353  0.020  1.353
 RPV  C05  C04  aromatic  1.407  0.020  1.407
 RPV  C14  C04  aromatic  1.380  0.020  1.380
 RPV  C14  N15  single    1.382  0.020  1.382
 RPV  C16  N15  single    1.368  0.020  1.368
 RPV  C16  C18  single    1.509  0.020  1.509
 RPV  C04  C02  single    1.497  0.020  1.497
 RPV  C18  C19  single    1.531  0.020  1.531
 RPV  C02  O03  deloc     1.242  0.020  1.242
 RPV  C02  O01  deloc     1.255  0.020  1.255
 RPV  C19  C20  single    1.493  0.020  1.493
 RPV  C21  C20  aromatic  1.366  0.020  1.366
 RPV  C21  N22  aromatic  1.369  0.020  1.369
 RPV  C20  C28  aromatic  1.433  0.020  1.433
 RPV  N22  C23  aromatic  1.363  0.020  1.363
 RPV  C28  C23  aromatic  1.412  0.020  1.412
 RPV  C28  C27  aromatic  1.399  0.020  1.399
 RPV  C23  C24  aromatic  1.395  0.020  1.395
 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  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    0.890  0.020  1.040
 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  120.12  3.000
 RPV  H1   C10  C09  119.49  3.000
 RPV  C11  C10  C09  120.38  3.000
 RPV  H2   C13  C12  119.96  3.000
 RPV  H2   C13  C08  120.56  3.000
 RPV  C12  C13  C08  119.48  3.000
 RPV  C19  C20  C28  125.43  3.000
 RPV  C28  C20  C21  105.99  3.000
 RPV  C19  C20  C21  128.59  3.000
 RPV  H3   C21  N22  120.03  3.000
 RPV  H3   C21  C20  129.83  3.000
 RPV  N22  C21  C20  110.15  3.000
 RPV  H4   C24  C25  121.25  3.000
 RPV  H4   C24  C23  121.32  3.000
 RPV  C25  C24  C23  117.43  3.000
 RPV  H5   C26  C27  119.77  3.000
 RPV  H5   C26  C25  119.23  3.000
 RPV  C27  C26  C25  121.00  3.000
 RPV  C27  C28  C23  119.23  3.000
 RPV  C27  C28  C20  133.50  3.000
 RPV  C23  C28  C20  107.27  3.000
 RPV  C14  C04  C05  103.46  3.000
 RPV  C14  C04  C02  126.81  3.000
 RPV  C05  C04  C02  129.70  3.000
 RPV  H7   C05  N06  120.00  3.000
 RPV  H7   C05  C04  127.70  3.000
 RPV  N06  C05  C04  112.30  3.000
 RPV  N07  N06  C05  105.37  3.000
 RPV  C14  N07  C08  129.34  3.000
 RPV  C14  N07  N06  111.36  3.000
 RPV  C08  N07  N06  119.09  3.000
 RPV  C09  C08  N07  119.25  3.000
 RPV  N07  C08  C13  120.18  3.000
 RPV  C09  C08  C13  120.54  3.000
 RPV  H8   C09  C08  120.00  3.000
 RPV  H8   C09  C10  120.47  3.000
 RPV  C08  C09  C10  119.53  3.000
 RPV  H9   C11  C12  120.17  3.000
 RPV  H9   C11  C10  120.17  3.000
 RPV  C12  C11  C10  119.66  3.000
 RPV  H10  C12  C11  120.20  3.000
 RPV  H10  C12  C13  119.40  3.000
 RPV  C11  C12  C13  120.39  3.000
 RPV  N15  C14  N07  125.38  3.000
 RPV  N15  C14  C04  127.10  3.000
 RPV  N07  C14  C04  107.50  3.000
 RPV  H11  N15  C16  118.02  3.000
 RPV  H11  N15  C14  110.78  3.000
 RPV  C16  N15  C14  124.34  3.000
 RPV  C18  C16  O17  123.20  3.000
 RPV  C18  C16  N15  113.82  3.000
 RPV  O17  C16  N15  122.86  3.000
 RPV  H13  C18  H12  107.76  3.000
 RPV  H13  C18  C19  110.08  3.000
 RPV  H12  C18  C19  109.69  3.000
 RPV  H13  C18  C16  108.46  3.000
 RPV  H12  C18  C16  110.98  3.000
 RPV  C19  C18  C16  109.85  3.000
 RPV  H15  C19  H14  105.70  3.000
 RPV  H15  C19  C18  109.15  3.000
 RPV  H14  C19  C18  109.21  3.000
 RPV  H15  C19  C20  109.42  3.000
 RPV  H14  C19  C20  109.62  3.000
 RPV  C18  C19  C20  113.44  3.000
 RPV  H16  N22  C23  125.72  3.000
 RPV  H16  N22  C21  124.92  3.000
 RPV  C23  N22  C21  109.35  3.000
 RPV  N22  C23  C28  107.24  3.000
 RPV  C28  C23  C24  122.07  3.000
 RPV  N22  C23  C24  130.69  3.000
 RPV  H17  C25  C26  119.32  3.000
 RPV  H17  C25  C24  119.30  3.000
 RPV  C26  C25  C24  121.38  3.000
 RPV  H18  C27  C28  120.66  3.000
 RPV  H18  C27  C26  120.45  3.000
 RPV  C28  C27  C26  118.89  3.000
 RPV  C04  C02  O03  116.69  3.000
 RPV  O03  C02  O01  127.32  3.000
 RPV  C04  C02  O01  115.99  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  Var_01    C18  C19  C20  C21     1.53  30.0  2
 RPV  Var_02    C05  C04  C02  O01  -170.19  30.0  2
 RPV  Var_03    C16  C18  C19  C20  -179.66  30.0  2
 RPV  Var_04    C19  C18  C16  N15   -89.15  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  C02  0.020

