# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 21:52:24 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: 4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
#
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
 KX8  KX8  '4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid'  ligand  47  29  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KX8
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
 KX8  C1   C   CH2    0  -0.383  43.5811  32.7551  -31.9928
 KX8  C2   C   CR6    0   0.118  43.1733  32.8918  -30.5443
 KX8  C3   C   CR16   0  -0.291  44.0986  33.3261  -29.5967
 KX8  C4   C   CR16   0  -0.242  43.7461  33.4297  -28.2593
 KX8  C5   C   CR16   0  -0.267  42.4591  33.1002  -27.8499
 KX8  C6   C   CR16   0  -0.242  41.5301  32.6720  -28.7873
 KX8  C7   C   CR16   0  -0.299  41.8888  32.5667  -30.1260
 KX8  C8   C   CR5    0  -0.356  45.7200  29.6838  -31.9915
 KX8  C9   C   CR15   0   0.059  46.8133  29.8449  -32.8179
 KX8  C11  C   CH2    0  -0.497  49.4304  29.6677  -34.0611
 KX8  C12  C   CH2    0  -0.587  49.7862  30.9668  -33.3303
 KX8  C15  C   CR6    0   0.077  45.2511  27.9022  -30.1540
 KX8  C17  C   CR16   0  -0.204  44.5019  25.9223  -28.9945
 KX8  C18  C   CR6    0  -0.016  43.7936  26.7051  -28.0954
 KX8  C19  C   CR6    0   0.019  43.8267  28.0900  -28.2178
 KX8  C20  C   CR16   0  -0.264  44.5530  28.6824  -29.2365
 KX8  CL1  CL  CL     0  -0.097  42.9690  29.0908  -27.1070
 KX8  CL   CL  CL     0  -0.096  42.8871  25.9537  -26.8399
 KX8  C16  C   CR16   0  -0.292  45.2233  26.5161  -30.0155
 KX8  C14  C   CR5    0   0.298  46.0212  28.5310  -31.2321
 KX8  N2   N   N      0  -0.295  47.2008  28.0460  -31.5793
 KX8  N1   N   NR5    0  -0.282  47.6589  28.8445  -32.5375
 KX8  C10  C   CH2    0  -0.277  48.9400  28.5452  -33.1640
 KX8  C13  C   C      0   0.418  49.2606  32.2690  -33.9764
 KX8  O2   O   OC    -1  -0.593  48.1983  32.1954  -34.6346
 KX8  O1   O   O      0  -0.606  49.9171  33.3012  -33.7484
 KX8  C    C   C      0   0.457  44.4870  30.4923  -31.9751
 KX8  O    O   O      0  -0.470  43.3839  29.9933  -31.8030
 KX8  N    N   NH1    0  -0.629  44.6669  31.8145  -32.1684
 KX8  H1   H   HCH2   0   0.273  43.9230  33.7142  -32.3828
 KX8  H2   H   HCH2   0   0.262  42.7266  32.4517  -32.5983
 KX8  H3   H   HCR6   0   0.250  45.1054  33.5838  -29.9057
 KX8  H4   H   HCR6   0   0.252  44.4754  33.7689  -27.5346
 KX8  H5   H   HCR6   0   0.253  42.1839  33.1781  -26.8060
 KX8  H6   H   HCR6   0   0.252  40.5266  32.4102  -28.4769
 KX8  H7   H   HCR6   0   0.248  41.1630  32.2214  -30.8526
 KX8  H8   H   HCR5   0   0.322  47.0270  30.5934  -33.5703
 KX8  H9   H   HCH2   0   0.255  50.3088  29.2792  -34.5801
 KX8  H10  H   HCH2   0   0.245  48.6914  29.8589  -34.8409
 KX8  H11  H   HCH2   0   0.235  49.3821  30.9487  -32.3107
 KX8  H12  H   HCH2   0   0.231  50.8675  31.0402  -33.2012
 KX8  H13  H   HCR6   0   0.288  44.4788  24.8452  -28.9003
 KX8  H14  H   HCR6   0   0.282  44.5869  29.7618  -29.2912
 KX8  H15  H   HCR6   0   0.266  45.7584  25.8913  -30.7177
 KX8  H16  H   HCH2   0   0.263  48.8284  27.6236  -33.7379
 KX8  H17  H   HCH2   0   0.257  49.6551  28.3496  -32.3636
 KX8  H19  H   HNH1   0   0.406  45.6054  32.1803  -32.1660

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
 KX8  C11  C10  single    1.518  0.020  1.518
 KX8  C11  C12  single    1.532  0.020  1.532
 KX8  C10  N1   single    1.457  0.020  1.457
 KX8  O1   C13  deloc     1.244  0.020  1.244
 KX8  O2   C13  deloc     1.252  0.020  1.252
 KX8  C13  C12  single    1.546  0.020  1.546
 KX8  C9   N1   aromatic  1.340  0.020  1.340
 KX8  C9   C8   aromatic  1.380  0.020  1.380
 KX8  N1   N2   aromatic  1.329  0.020  1.329
 KX8  N    C    single    1.348  0.020  1.348
 KX8  N    C1   single    1.447  0.020  1.447
 KX8  C    C8   single    1.475  0.020  1.475
 KX8  C    O    double    1.223  0.020  1.223
 KX8  C8   C14  aromatic  1.413  0.020  1.413
 KX8  C1   C2   single    1.511  0.020  1.511
 KX8  N2   C14  aromatic  1.322  0.020  1.322
 KX8  C14  C15  single    1.467  0.020  1.467
 KX8  C2   C7   aromatic  1.390  0.020  1.390
 KX8  C2   C3   aromatic  1.394  0.020  1.394
 KX8  C15  C16  aromatic  1.393  0.020  1.393
 KX8  C15  C20  aromatic  1.392  0.020  1.392
 KX8  C16  C17  aromatic  1.384  0.020  1.384
 KX8  C7   C6   aromatic  1.390  0.020  1.390
 KX8  C3   C4   aromatic  1.387  0.020  1.387
 KX8  C20  C19  aromatic  1.384  0.020  1.384
 KX8  C17  C18  aromatic  1.387  0.020  1.387
 KX8  C6   C5   aromatic  1.387  0.020  1.387
 KX8  C19  C18  aromatic  1.391  0.020  1.391
 KX8  C19  CL1  single    1.724  0.020  1.724
 KX8  C4   C5   aromatic  1.390  0.020  1.390
 KX8  C18  CL   single    1.721  0.020  1.721
 KX8  C1   H1   single    0.970  0.020  1.090
 KX8  C1   H2   single    0.970  0.020  1.090
 KX8  C3   H3   single    0.930  0.020  1.080
 KX8  C4   H4   single    0.930  0.020  1.080
 KX8  C5   H5   single    0.930  0.020  1.080
 KX8  C6   H6   single    0.930  0.020  1.080
 KX8  C7   H7   single    0.930  0.020  1.080
 KX8  C9   H8   single    0.930  0.020  1.080
 KX8  C11  H9   single    0.970  0.020  1.090
 KX8  C11  H10  single    0.970  0.020  1.090
 KX8  C12  H11  single    0.970  0.020  1.090
 KX8  C12  H12  single    0.970  0.020  1.090
 KX8  C17  H13  single    0.930  0.020  1.080
 KX8  C20  H14  single    0.930  0.020  1.080
 KX8  C16  H15  single    0.930  0.020  1.080
 KX8  C10  H16  single    0.970  0.020  1.090
 KX8  C10  H17  single    0.970  0.020  1.090
 KX8  N    H19  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
 KX8  H2   C1   H1   106.97  3.000
 KX8  H2   C1   N    109.86  3.000
 KX8  H1   C1   N    107.04  3.000
 KX8  H2   C1   C2   110.24  3.000
 KX8  H1   C1   C2   110.36  3.000
 KX8  N    C1   C2   112.18  3.000
 KX8  C7   C2   C3   118.81  3.000
 KX8  C3   C2   C1   120.05  3.000
 KX8  C7   C2   C1   121.12  3.000
 KX8  H3   C3   C4   119.54  3.000
 KX8  H3   C3   C2   119.78  3.000
 KX8  C4   C3   C2   120.68  3.000
 KX8  H4   C4   C5   120.05  3.000
 KX8  H4   C4   C3   119.85  3.000
 KX8  C5   C4   C3   120.10  3.000
 KX8  H5   C5   C6   120.23  3.000
 KX8  H5   C5   C4   120.16  3.000
 KX8  C6   C5   C4   119.61  3.000
 KX8  H6   C6   C7   119.80  3.000
 KX8  H6   C6   C5   120.11  3.000
 KX8  C7   C6   C5   120.09  3.000
 KX8  H7   C7   C6   119.81  3.000
 KX8  H7   C7   C2   119.47  3.000
 KX8  C6   C7   C2   120.71  3.000
 KX8  C    C8   C14  128.29  3.000
 KX8  C14  C8   C9   104.37  3.000
 KX8  C    C8   C9   127.24  3.000
 KX8  H8   C9   N1   122.49  3.000
 KX8  H8   C9   C8   130.79  3.000
 KX8  N1   C9   C8   106.72  3.000
 KX8  H10  C11  H9   105.52  3.000
 KX8  H10  C11  C10  109.45  3.000
 KX8  H9   C11  C10  106.13  3.000
 KX8  H10  C11  C12  110.45  3.000
 KX8  H9   C11  C12  109.97  3.000
 KX8  C10  C11  C12  114.83  3.000
 KX8  H12  C12  H11  104.84  3.000
 KX8  H12  C12  C13  109.25  3.000
 KX8  H11  C12  C13  106.09  3.000
 KX8  H12  C12  C11  110.09  3.000
 KX8  H11  C12  C11  110.10  3.000
 KX8  C13  C12  C11  115.84  3.000
 KX8  C14  C15  C16  120.67  3.000
 KX8  C16  C15  C20  118.82  3.000
 KX8  C14  C15  C20  120.50  3.000
 KX8  H13  C17  C16  120.18  3.000
 KX8  H13  C17  C18  119.66  3.000
 KX8  C16  C17  C18  120.15  3.000
 KX8  CL   C18  C19  120.76  3.000
 KX8  CL   C18  C17  119.70  3.000
 KX8  C19  C18  C17  119.54  3.000
 KX8  CL1  C19  C20  119.13  3.000
 KX8  CL1  C19  C18  120.64  3.000
 KX8  C20  C19  C18  120.23  3.000
 KX8  H14  C20  C19  118.74  3.000
 KX8  H14  C20  C15  120.69  3.000
 KX8  C19  C20  C15  120.55  3.000
 KX8  H15  C16  C17  119.27  3.000
 KX8  H15  C16  C15  120.02  3.000
 KX8  C17  C16  C15  120.71  3.000
 KX8  N2   C14  C15  120.29  3.000
 KX8  C15  C14  C8   129.27  3.000
 KX8  N2   C14  C8   110.39  3.000
 KX8  N1   N2   C14  106.06  3.000
 KX8  C10  N1   N2   119.32  3.000
 KX8  N2   N1   C9   112.46  3.000
 KX8  C10  N1   C9   128.20  3.000
 KX8  H17  C10  H16  107.54  3.000
 KX8  H17  C10  N1   107.32  3.000
 KX8  H16  C10  N1   108.03  3.000
 KX8  H17  C10  C11  110.76  3.000
 KX8  H16  C10  C11  110.28  3.000
 KX8  N1   C10  C11  112.72  3.000
 KX8  O1   C13  O2   126.36  3.000
 KX8  O2   C13  C12  117.31  3.000
 KX8  O1   C13  C12  116.29  3.000
 KX8  N    C    O    122.73  3.000
 KX8  O    C    C8   122.14  3.000
 KX8  N    C    C8   115.13  3.000
 KX8  H19  N    C    118.69  3.000
 KX8  H19  N    C1   117.57  3.000
 KX8  C    N    C1   121.32  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
 KX8  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 KX8  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 KX8  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 KX8  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 KX8  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 KX8  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 KX8  CONST_07  N2   N1   C9   C8      0.00   0.0  0
 KX8  CONST_08  N1   N2   C14  C8      0.00   0.0  0
 KX8  CONST_11  C14  N2   N1   C9      0.00   0.0  0
 KX8  CONST_12  N2   C14  C8   C9      0.00   0.0  0
 KX8  CONST_13  C15  C14  C8   C9    180.00   0.0  0
 KX8  CONST_14  N1   N2   C14  C15   180.00   0.0  0
 KX8  CONST_15  C18  C17  C16  C15     0.00   0.0  0
 KX8  CONST_16  C18  C19  C20  C15     0.00   0.0  0
 KX8  CONST_17  C14  C15  C16  C17   180.00   0.0  0
 KX8  CONST_18  C20  C15  C16  C17     0.00   0.0  0
 KX8  CONST_19  C20  C19  C18  C17     0.00   0.0  0
 KX8  CONST_20  C14  C15  C20  C19   180.00   0.0  0
 KX8  CONST_21  C16  C15  C20  C19     0.00   0.0  0
 KX8  CONST_22  C16  C17  C18  C19     0.00   0.0  0
 KX8  CONST_25  N1   C9   C8   C14     0.00   0.0  0
 KX8  CONST_26  C6   C7   C2   C1    180.00   0.0  0
 KX8  CONST_27  C4   C3   C2   C1    180.00   0.0  0
 KX8  CONST_28  C10  N1   C9   C8    180.00   0.0  0
 KX8  CONST_29  C    C8   C14  C15     0.00   0.0  0
 KX8  CONST_30  CL1  C19  C20  C15   180.00   0.0  0
 KX8  CONST_31  CL1  C19  C18  C17   180.00   0.0  0
 KX8  CONST_32  CL   C18  C19  C20   180.00   0.0  0
 KX8  CONST_33  C16  C17  C18  CL    180.00   0.0  0
 KX8  CONST_34  C10  N1   N2   C14   180.00   0.0  0
 KX8  CONST_35  C    C8   C14  N2    180.00   0.0  0
 KX8  CONST_36  C    C8   C9   N1    180.00   0.0  0
 KX8  CONST_37  H6   C6   C7   C2    180.00   0.0  0
 KX8  CONST_38  H4   C4   C3   C2    180.00   0.0  0
 KX8  CONST_39  H7   C7   C2   C3    180.00   0.0  0
 KX8  CONST_40  H5   C5   C4   C3    180.00   0.0  0
 KX8  CONST_41  H3   C3   C4   C5    180.00   0.0  0
 KX8  CONST_42  H13  C17  C16  C15   180.00   0.0  0
 KX8  CONST_43  H15  C16  C17  C18   180.00   0.0  0
 KX8  CONST_44  H14  C20  C19  C18   180.00   0.0  0
 KX8  CONST_45  H8   C9   C8   C14   180.00   0.0  0
 KX8  CONST_46  C8   C    N    C1    180.00   0.0  0
 KX8  CONST_47  H19  N    C    C8      0.00   0.0  0
 KX8  CONST_48  O    C    N    C1      0.00   0.0  0
 KX8  Var_01    N    C1   C2   C3     59.88  30.0  2
 KX8  Var_02    C11  C10  N1   C9     11.38  30.0  3
 KX8  Var_03    N    C    C8   C9    -38.65  30.0  2
 KX8  Var_04    C    N    C1   C2     69.19  30.0  1
 KX8  Var_05    N1   C10  C11  C12    66.25  30.0  3
 KX8  Var_06    O1   C13  C12  C11  -153.17  30.0  3
 KX8  Var_07    C13  C12  C11  C10  -134.93  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
 KX8  plan-1  C8   0.020
 KX8  plan-1  C9   0.020
 KX8  plan-1  C15  0.020
 KX8  plan-1  C14  0.020
 KX8  plan-1  N2   0.020
 KX8  plan-1  N1   0.020
 KX8  plan-1  C10  0.020
 KX8  plan-1  C    0.020
 KX8  plan-1  H8   0.020
 KX8  plan-2  C1   0.020
 KX8  plan-2  C2   0.020
 KX8  plan-2  C3   0.020
 KX8  plan-2  C4   0.020
 KX8  plan-2  C5   0.020
 KX8  plan-2  C6   0.020
 KX8  plan-2  C7   0.020
 KX8  plan-2  H3   0.020
 KX8  plan-2  H4   0.020
 KX8  plan-2  H5   0.020
 KX8  plan-2  H6   0.020
 KX8  plan-2  H7   0.020
 KX8  plan-3  C15  0.020
 KX8  plan-3  C17  0.020
 KX8  plan-3  C18  0.020
 KX8  plan-3  C19  0.020
 KX8  plan-3  C20  0.020
 KX8  plan-3  CL1  0.020
 KX8  plan-3  CL   0.020
 KX8  plan-3  C16  0.020
 KX8  plan-3  C14  0.020
 KX8  plan-3  H13  0.020
 KX8  plan-3  H14  0.020
 KX8  plan-3  H15  0.020
 KX8  plan-4  C1   0.020
 KX8  plan-4  C8   0.020
 KX8  plan-4  C    0.020
 KX8  plan-4  O    0.020
 KX8  plan-4  N    0.020
 KX8  plan-4  H19  0.020
 KX8  plan-5  C12  0.020
 KX8  plan-5  C13  0.020
 KX8  plan-5  O2   0.020
 KX8  plan-5  O1   0.020

