# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 09:46:30 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: N-(4-fluorophenyl)-4-[(phenylcarbonyl)amino]-1H-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c3ccccc3)cc1
#
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
 LZ8  LZ8  N-(4-fluorophenyl)-4-[(phenylcarbonyl)amino]-1H-pyrazole-3-carboxamide  ligand  37  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LZ8
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
 LZ8  F1   F  F     0  -0.317   6.8754  -2.0955  -0.1535
 LZ8  C2   C  CR6   0   0.510   5.7466  -1.3668  -0.1241
 LZ8  C3   C  CR16  0  -0.400   4.5296  -2.0086  -0.0343
 LZ8  C4   C  CR16  0  -0.300   3.3581  -1.2637  -0.0058
 LZ8  C5   C  CR6   0   0.379   3.4150   0.1294  -0.0694
 LZ8  N6   N  NH1   0  -0.758   2.2992   0.9708  -0.0492
 LZ8  C7   C  C     0   0.554   0.9878   0.6540  -0.0021
 LZ8  O8   O  O     0  -0.482   0.5404  -0.4864   0.0385
 LZ8  C9   C  CR5   0   0.061   0.0825   1.8138  -0.0059
 LZ8  N10  N  N     0  -0.273   0.5305   3.0613  -0.0341
 LZ8  N11  N  NR15  0  -0.405  -0.5408   3.8116  -0.0309
 LZ8  C12  C  CR15  0  -0.001  -1.6978   3.1183  -0.0033
 LZ8  C13  C  CR5   0   0.136  -1.3301   1.7879   0.0152
 LZ8  N14  N  NH1   0  -0.749  -2.1018   0.6395   0.0488
 LZ8  C15  C  C     0   0.528  -3.4542   0.6126   0.0215
 LZ8  O16  O  O     0  -0.464  -4.1280   1.6262  -0.0640
 LZ8  C17  C  CR6   0  -0.048  -4.0731  -0.7427   0.0841
 LZ8  C18  C  CR16  0  -0.265  -5.3458  -0.9047  -0.4604
 LZ8  C20  C  CR16  0  -0.241  -5.9690  -2.1419  -0.4267
 LZ8  C21  C  CR16  0  -0.249  -5.3350  -3.2257   0.1676
 LZ8  C22  C  CR16  0  -0.239  -4.0755  -3.0668   0.7293
 LZ8  C23  C  CR16  0  -0.298  -3.4448  -1.8321   0.6860
 LZ8  C25  C  CR16  0  -0.339   4.6632   0.7506  -0.1576
 LZ8  C26  C  CR16  0  -0.396   5.8315   0.0105  -0.1857
 LZ8  H3   H  HCR6  0   0.283   4.4810  -3.0885   0.0138
 LZ8  H26  H  HCR6  0   0.285   6.7917   0.5043  -0.2557
 LZ8  H4   H  HCR6  0   0.291   2.4173  -1.7830   0.0668
 LZ8  H6   H  HNH1  0   0.426   2.5025   1.9607  -0.0884
 LZ8  H25  H  HCR6  0   0.283   4.7264   1.8309  -0.2048
 LZ8  H12  H  HCR5  0   0.308  -2.6518   3.6113  -0.0003
 LZ8  H18  H  HCR6  0   0.263  -5.8446  -0.0628  -0.9217
 LZ8  H23  H  HCR6  0   0.258  -2.4746  -1.7300   1.1563
 LZ8  H20  H  HCR6  0   0.265  -6.9509  -2.2615  -0.8649
 LZ8  H21  H  HCR6  0   0.266  -5.8230  -4.1912   0.1958
 LZ8  H22  H  HCR6  0   0.267  -3.5837  -3.9030   1.2080
 LZ8  H11  H  HNR5  0   0.436  -0.4490   4.8157  -0.0498
 LZ8  H14  H  HNH1  0   0.424  -1.5734  -0.2212   0.0231

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
 LZ8  F1   C2   single    1.344  0.020  1.344
 LZ8  C2   C3   aromatic  1.379  0.020  1.379
 LZ8  C2   C26  aromatic  1.381  0.020  1.381
 LZ8  C3   C4   aromatic  1.389  0.020  1.389
 LZ8  C4   C5   aromatic  1.396  0.020  1.396
 LZ8  C5   N6   single    1.398  0.020  1.398
 LZ8  C5   C25  aromatic  1.397  0.020  1.397
 LZ8  N6   C7   single    1.350  0.020  1.350
 LZ8  C7   O8   double    1.226  0.020  1.226
 LZ8  C7   C9   single    1.471  0.020  1.471
 LZ8  C9   N10  aromatic  1.326  0.020  1.326
 LZ8  C9   C13  aromatic  1.413  0.020  1.413
 LZ8  N10  N11  aromatic  1.308  0.020  1.308
 LZ8  N11  C12  aromatic  1.349  0.020  1.349
 LZ8  C12  C13  aromatic  1.380  0.020  1.380
 LZ8  C13  N14  single    1.384  0.020  1.384
 LZ8  N14  C15  single    1.353  0.020  1.353
 LZ8  C15  O16  double    1.220  0.020  1.220
 LZ8  C15  C17  single    1.491  0.020  1.491
 LZ8  C17  C18  aromatic  1.394  0.020  1.394
 LZ8  C17  C23  aromatic  1.394  0.020  1.394
 LZ8  C18  C20  aromatic  1.386  0.020  1.386
 LZ8  C20  C21  aromatic  1.389  0.020  1.389
 LZ8  C21  C22  aromatic  1.388  0.020  1.388
 LZ8  C22  C23  aromatic  1.387  0.020  1.387
 LZ8  C25  C26  aromatic  1.383  0.020  1.383
 LZ8  C3   H3   single    0.930  0.020  1.080
 LZ8  C26  H26  single    0.930  0.020  1.080
 LZ8  C4   H4   single    0.930  0.020  1.080
 LZ8  N6   H6   single    0.860  0.020  1.020
 LZ8  C25  H25  single    0.930  0.020  1.080
 LZ8  N11  H11  single    0.860  0.020  1.020
 LZ8  N14  H14  single    0.860  0.020  1.020
 LZ8  C12  H12  single    0.930  0.020  1.080
 LZ8  C18  H18  single    0.930  0.020  1.080
 LZ8  C23  H23  single    0.930  0.020  1.080
 LZ8  C20  H20  single    0.930  0.020  1.080
 LZ8  C21  H21  single    0.930  0.020  1.080
 LZ8  C22  H22  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
 LZ8  C26  C2   C3   121.42  3.000
 LZ8  C26  C2   F1   119.21  3.000
 LZ8  C3   C2   F1   119.37  3.000
 LZ8  H3   C3   C4   119.78  3.000
 LZ8  H3   C3   C2   120.47  3.000
 LZ8  C4   C3   C2   119.75  3.000
 LZ8  H4   C4   C5   121.33  3.000
 LZ8  H4   C4   C3   118.66  3.000
 LZ8  C5   C4   C3   120.01  3.000
 LZ8  C25  C5   N6   116.52  3.000
 LZ8  C25  C5   C4   118.89  3.000
 LZ8  N6   C5   C4   124.59  3.000
 LZ8  H6   N6   C7   115.24  3.000
 LZ8  H6   N6   C5   115.36  3.000
 LZ8  C7   N6   C5   129.40  3.000
 LZ8  C9   C7   O8   120.60  3.000
 LZ8  C9   C7   N6   114.37  3.000
 LZ8  O8   C7   N6   125.04  3.000
 LZ8  C13  C9   N10  110.82  3.000
 LZ8  C13  C9   C7   126.91  3.000
 LZ8  N10  C9   C7   122.27  3.000
 LZ8  N11  N10  C9   105.25  3.000
 LZ8  H11  N11  C12  126.16  3.000
 LZ8  H11  N11  N10  119.78  3.000
 LZ8  C12  N11  N10  114.06  3.000
 LZ8  H12  C12  C13  132.77  3.000
 LZ8  H12  C12  N11  121.74  3.000
 LZ8  C13  C12  N11  105.49  3.000
 LZ8  N14  C13  C12  130.66  3.000
 LZ8  N14  C13  C9   124.96  3.000
 LZ8  C12  C13  C9   104.38  3.000
 LZ8  H14  N14  C15  120.35  3.000
 LZ8  H14  N14  C13  114.50  3.000
 LZ8  C15  N14  C13  124.99  3.000
 LZ8  C17  C15  O16  121.92  3.000
 LZ8  C17  C15  N14  115.60  3.000
 LZ8  O16  C15  N14  122.47  3.000
 LZ8  C23  C17  C18  119.30  3.000
 LZ8  C23  C17  C15  122.77  3.000
 LZ8  C18  C17  C15  117.92  3.000
 LZ8  H18  C18  C20  119.85  3.000
 LZ8  H18  C18  C17  119.82  3.000
 LZ8  C20  C18  C17  120.33  3.000
 LZ8  H20  C20  C21  120.08  3.000
 LZ8  H20  C20  C18  119.80  3.000
 LZ8  C21  C20  C18  120.12  3.000
 LZ8  H21  C21  C22  120.05  3.000
 LZ8  H21  C21  C20  120.09  3.000
 LZ8  C22  C21  C20  119.86  3.000
 LZ8  H22  C22  C23  119.68  3.000
 LZ8  H22  C22  C21  120.20  3.000
 LZ8  C23  C22  C21  120.12  3.000
 LZ8  H23  C23  C22  118.54  3.000
 LZ8  H23  C23  C17  121.16  3.000
 LZ8  C22  C23  C17  120.27  3.000
 LZ8  H25  C25  C26  118.91  3.000
 LZ8  H25  C25  C5   119.89  3.000
 LZ8  C26  C25  C5   121.20  3.000
 LZ8  H26  C26  C25  120.44  3.000
 LZ8  H26  C26  C2   120.83  3.000
 LZ8  C25  C26  C2   118.73  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
 LZ8  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 LZ8  CONST_02  C5   C25  C26  C2      0.00   0.0  0
 LZ8  CONST_03  C25  C26  C2   C3      0.00   0.0  0
 LZ8  CONST_04  C25  C5   C4   C3      0.00   0.0  0
 LZ8  CONST_05  C26  C2   C3   C4      0.00   0.0  0
 LZ8  CONST_06  C26  C25  C5   C4      0.00   0.0  0
 LZ8  CONST_07  C12  N11  N10  C9      0.00   0.0  0
 LZ8  CONST_08  N11  C12  C13  C9      0.00   0.0  0
 LZ8  CONST_09  C12  C13  C9   N10     0.00   0.0  0
 LZ8  CONST_10  C13  C12  N11  N10     0.00   0.0  0
 LZ8  CONST_11  C13  C9   N10  N11     0.00   0.0  0
 LZ8  CONST_12  C21  C20  C18  C17     0.00   0.0  0
 LZ8  CONST_13  C21  C22  C23  C17     0.00   0.0  0
 LZ8  CONST_14  C22  C23  C17  C18     0.00   0.0  0
 LZ8  CONST_15  C22  C21  C20  C18     0.00   0.0  0
 LZ8  CONST_16  C23  C17  C18  C20     0.00   0.0  0
 LZ8  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 LZ8  CONST_18  C4   C3   C2   F1    180.00   0.0  0
 LZ8  CONST_19  C25  C26  C2   F1    180.00   0.0  0
 LZ8  CONST_20  N6   C5   C4   C3    180.00   0.0  0
 LZ8  CONST_21  C26  C25  C5   N6    180.00   0.0  0
 LZ8  CONST_22  N11  N10  C9   C7    180.00   0.0  0
 LZ8  CONST_23  C12  C13  C9   C7    180.00   0.0  0
 LZ8  CONST_24  N14  C13  C9   N10   180.00   0.0  0
 LZ8  CONST_25  N14  C13  C12  N11   180.00   0.0  0
 LZ8  CONST_26  C20  C18  C17  C15   180.00   0.0  0
 LZ8  CONST_27  C22  C23  C17  C15   180.00   0.0  0
 LZ8  CONST_28  H4   C4   C3   C2    180.00   0.0  0
 LZ8  CONST_29  H25  C25  C26  C2    180.00   0.0  0
 LZ8  CONST_30  H26  C26  C2   C3    180.00   0.0  0
 LZ8  CONST_31  H3   C3   C4   C5    180.00   0.0  0
 LZ8  CONST_32  H11  N11  N10  C9    180.00   0.0  0
 LZ8  CONST_33  H12  C12  C13  C9    180.00   0.0  0
 LZ8  CONST_34  H20  C20  C18  C17   180.00   0.0  0
 LZ8  CONST_35  H22  C22  C23  C17   180.00   0.0  0
 LZ8  CONST_36  H23  C23  C17  C18   180.00   0.0  0
 LZ8  CONST_37  H21  C21  C20  C18   180.00   0.0  0
 LZ8  CONST_38  H18  C18  C20  C21   180.00   0.0  0
 LZ8  CONST_39  C9   C7   N6   C5    180.00   0.0  0
 LZ8  CONST_40  C17  C15  N14  C13   180.00   0.0  0
 LZ8  CONST_41  C7   N6   C5   C4      0.00   0.0  0
 LZ8  CONST_42  C25  C5   N6   C7    180.00   0.0  0
 LZ8  CONST_43  C15  N14  C13  C9    180.00   0.0  0
 LZ8  CONST_44  C15  N14  C13  C12     0.00   0.0  0
 LZ8  CONST_45  H6   N6   C5   C4    180.00   0.0  0
 LZ8  CONST_46  H14  N14  C13  C9      0.00   0.0  0
 LZ8  CONST_47  O8   C7   N6   C5      0.00   0.0  0
 LZ8  CONST_48  O16  C15  N14  C13     0.00   0.0  0
 LZ8  Var_01    N10  C9   C7   N6     -0.91  30.0  2
 LZ8  Var_02    C18  C17  C15  N14  -154.74  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
 LZ8  plan-1  C7   0.020
 LZ8  plan-1  C9   0.020
 LZ8  plan-1  N10  0.020
 LZ8  plan-1  N11  0.020
 LZ8  plan-1  C12  0.020
 LZ8  plan-1  C13  0.020
 LZ8  plan-1  N14  0.020
 LZ8  plan-1  H12  0.020
 LZ8  plan-1  H11  0.020
 LZ8  plan-2  F1   0.020
 LZ8  plan-2  C2   0.020
 LZ8  plan-2  C3   0.020
 LZ8  plan-2  C4   0.020
 LZ8  plan-2  C5   0.020
 LZ8  plan-2  N6   0.020
 LZ8  plan-2  C25  0.020
 LZ8  plan-2  C26  0.020
 LZ8  plan-2  H3   0.020
 LZ8  plan-2  H26  0.020
 LZ8  plan-2  H4   0.020
 LZ8  plan-2  H25  0.020
 LZ8  plan-3  C15  0.020
 LZ8  plan-3  C17  0.020
 LZ8  plan-3  C18  0.020
 LZ8  plan-3  C20  0.020
 LZ8  plan-3  C21  0.020
 LZ8  plan-3  C22  0.020
 LZ8  plan-3  C23  0.020
 LZ8  plan-3  H18  0.020
 LZ8  plan-3  H23  0.020
 LZ8  plan-3  H20  0.020
 LZ8  plan-3  H21  0.020
 LZ8  plan-3  H22  0.020
 LZ8  plan-4  C5   0.020
 LZ8  plan-4  N6   0.020
 LZ8  plan-4  C7   0.020
 LZ8  plan-4  O8   0.020
 LZ8  plan-4  C9   0.020
 LZ8  plan-4  H6   0.020
 LZ8  plan-5  C13  0.020
 LZ8  plan-5  N14  0.020
 LZ8  plan-5  C15  0.020
 LZ8  plan-5  O16  0.020
 LZ8  plan-5  C17  0.020
 LZ8  plan-5  H14  0.020

