# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 02:09:32 2021
#   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  48  29  .  2022-08-10  2022-11-17
;
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  -0.351  42.8044  32.5842  -32.0862
 KX8  C2   C   CR6   0   0.112  42.5011  32.7176  -30.6114
 KX8  C3   C   CR16  0  -0.291  43.5226  32.8377  -29.6733
 KX8  C4   C   CR16  0  -0.231  43.2303  32.9731  -28.3235
 KX8  C5   C   CR16  0  -0.269  41.9100  33.0048  -27.8932
 KX8  C6   C   CR16  0  -0.244  40.8855  32.8973  -28.8235
 KX8  C7   C   CR16  0  -0.312  41.1823  32.7499  -30.1727
 KX8  C8   C   CR5   0  -0.334  45.3274  29.8281  -32.3222
 KX8  C9   C   CR15  0   0.066  46.1090  29.9555  -33.4499
 KX8  C11  C   CH2   0  -0.455  49.2604  30.0354  -34.1361
 KX8  C12  C   CH2   0  -0.554  49.8798  30.1483  -32.7445
 KX8  C15  C   CR6   0   0.078  45.6484  28.3127  -30.2262
 KX8  C17  C   CR16  0  -0.204  45.6491  26.4824  -28.6513
 KX8  C18  C   CR6   0  -0.018  45.0689  27.2970  -27.6907
 KX8  C19  C   CR6   0   0.015  44.7847  28.6234  -27.9972
 KX8  C20  C   CR16  0  -0.263  45.0733  29.1267  -29.2547
 KX8  CL1  CL  CL    0  -0.089  44.0831  29.6638  -26.8172
 KX8  CL   CL  CL    0  -0.096  44.7116  26.6572  -26.1333
 KX8  C16  C   CR16  0  -0.290  45.9371  26.9866  -29.9067
 KX8  C14  C   CR5   0   0.299  45.9859  28.8436  -31.5502
 KX8  N2   N   N     0  -0.291  47.0746  28.4234  -32.1722
 KX8  N1   N   NR5   0  -0.268  47.1248  29.0918  -33.3180
 KX8  C10  C   CH2   0  -0.320  48.2379  28.9117  -34.2308
 KX8  C13  C   C     0   0.539  50.9590  31.1904  -32.6373
 KX8  O2   O   OH1   0  -0.591  50.5909  32.3568  -33.1568
 KX8  O1   O   O     0  -0.446  52.0350  31.0137  -32.1213
 KX8  C    C   C     0   0.453  44.0281  30.4812  -32.0622
 KX8  O    O   O     0  -0.465  43.0740  29.8678  -31.6090
 KX8  N    N   NH1   0  -0.633  43.9779  31.7915  -32.3638
 KX8  H1   H   HCH2  0   0.277  42.9790  33.5697  -32.5202
 KX8  H2   H   HCH2  0   0.258  41.9382  32.1663  -32.6032
 KX8  H3   H   HCR6  0   0.246  44.5580  32.8133  -29.9936
 KX8  H4   H   HCR6  0   0.250  44.0364  33.0504  -27.6057
 KX8  H5   H   HCR6  0   0.252  41.6832  33.1069  -26.8399
 KX8  H6   H   HCR6  0   0.252  39.8524  32.9167  -28.5001
 KX8  H7   H   HCR6  0   0.247  40.3763  32.6517  -30.8907
 KX8  H8   H   HCR5  0   0.313  45.9856  30.5658  -34.3310
 KX8  H9   H   HCH2  0   0.262  50.0362  29.8302  -34.8770
 KX8  H10  H   HCH2  0   0.253  48.7913  30.9764  -34.4283
 KX8  H11  H   HCH2  0   0.280  49.1090  30.4011  -32.0089
 KX8  H12  H   HCH2  0   0.267  50.3056  29.1930  -32.4364
 KX8  H13  H   HCR6  0   0.290  45.8710  25.4507  -28.4159
 KX8  H14  H   HCR6  0   0.279  44.8654  30.1695  -29.4524
 KX8  H15  H   HCR6  0   0.268  46.3826  26.3370  -30.6477
 KX8  H16  H   HCH2  0   0.287  47.8413  28.8549  -35.2442
 KX8  H17  H   HCH2  0   0.278  48.6853  27.9476  -33.9958
 KX8  H18  H   HOH1  0   0.482  51.3034  33.0055  -33.0529
 KX8  H19  H   HNH1  0   0.411  44.8281  32.2664  -32.6187

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    1.522  0.020  1.522
 KX8  C11  C12  single    1.527  0.020  1.527
 KX8  C10  N1   single    1.451  0.020  1.451
 KX8  O1   C13  double    1.206  0.020  1.206
 KX8  O2   C13  single    1.329  0.020  1.329
 KX8  C13  C12  single    1.504  0.020  1.504
 KX8  C9   N1   aromatic  1.340  0.020  1.340
 KX8  C9   C8   aromatic  1.378  0.020  1.378
 KX8  N1   N2   aromatic  1.327  0.020  1.327
 KX8  N    C    single    1.346  0.020  1.346
 KX8  N    C1   single    1.443  0.020  1.443
 KX8  C    C8   single    1.477  0.020  1.477
 KX8  C    O    double    1.221  0.020  1.221
 KX8  C8   C14  aromatic  1.414  0.020  1.414
 KX8  C1   C2   single    1.512  0.020  1.512
 KX8  N2   C14  aromatic  1.322  0.020  1.322
 KX8  C14  C15  single    1.466  0.020  1.466
 KX8  C2   C7   aromatic  1.390  0.020  1.390
 KX8  C2   C3   aromatic  1.392  0.020  1.392
 KX8  C15  C16  aromatic  1.394  0.020  1.394
 KX8  C15  C20  aromatic  1.392  0.020  1.392
 KX8  C16  C17  aromatic  1.383  0.020  1.383
 KX8  C7   C6   aromatic  1.389  0.020  1.389
 KX8  C3   C4   aromatic  1.388  0.020  1.388
 KX8  C20  C19  aromatic  1.385  0.020  1.385
 KX8  C17  C18  aromatic  1.387  0.020  1.387
 KX8  C6   C5   aromatic  1.388  0.020  1.388
 KX8  C19  C18  aromatic  1.391  0.020  1.391
 KX8  C19  CL1  single    1.723  0.020  1.723
 KX8  C4   C5   aromatic  1.389  0.020  1.389
 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  O2   H18  single    0.850  0.020  0.980
 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   106.53  3.000
 KX8  H2   C1   N    110.10  3.000
 KX8  H1   C1   N    106.83  3.000
 KX8  H2   C1   C2   109.67  3.000
 KX8  H1   C1   C2   109.91  3.000
 KX8  N    C1   C2   113.53  3.000
 KX8  C7   C2   C3   118.78  3.000
 KX8  C3   C2   C1   121.19  3.000
 KX8  C7   C2   C1   120.02  3.000
 KX8  H3   C3   C4   119.40  3.000
 KX8  H3   C3   C2   119.98  3.000
 KX8  C4   C3   C2   120.62  3.000
 KX8  H4   C4   C5   120.06  3.000
 KX8  H4   C4   C3   119.68  3.000
 KX8  C5   C4   C3   120.26  3.000
 KX8  H5   C5   C6   120.33  3.000
 KX8  H5   C5   C4   120.19  3.000
 KX8  C6   C5   C4   119.48  3.000
 KX8  H6   C6   C7   119.73  3.000
 KX8  H6   C6   C5   120.17  3.000
 KX8  C7   C6   C5   120.10  3.000
 KX8  H7   C7   C6   119.60  3.000
 KX8  H7   C7   C2   119.62  3.000
 KX8  C6   C7   C2   120.77  3.000
 KX8  C    C8   C14  128.42  3.000
 KX8  C14  C8   C9   104.31  3.000
 KX8  C    C8   C9   127.01  3.000
 KX8  H8   C9   N1   122.12  3.000
 KX8  H8   C9   C8   130.98  3.000
 KX8  N1   C9   C8   106.85  3.000
 KX8  H10  C11  H9   106.60  3.000
 KX8  H10  C11  C10  109.34  3.000
 KX8  H9   C11  C10  107.23  3.000
 KX8  H10  C11  C12  110.76  3.000
 KX8  H9   C11  C12  110.11  3.000
 KX8  C10  C11  C12  112.56  3.000
 KX8  H12  C12  H11  106.70  3.000
 KX8  H12  C12  C13  107.86  3.000
 KX8  H11  C12  C13  107.29  3.000
 KX8  H12  C12  C11  110.55  3.000
 KX8  H11  C12  C11  110.10  3.000
 KX8  C13  C12  C11  114.03  3.000
 KX8  C14  C15  C16  120.25  3.000
 KX8  C16  C15  C20  118.81  3.000
 KX8  C14  C15  C20  120.91  3.000
 KX8  H13  C17  C16  120.17  3.000
 KX8  H13  C17  C18  119.71  3.000
 KX8  C16  C17  C18  120.12  3.000
 KX8  CL   C18  C19  120.77  3.000
 KX8  CL   C18  C17  119.69  3.000
 KX8  C19  C18  C17  119.54  3.000
 KX8  CL1  C19  C20  119.17  3.000
 KX8  CL1  C19  C18  120.55  3.000
 KX8  C20  C19  C18  120.28  3.000
 KX8  H14  C20  C19  118.45  3.000
 KX8  H14  C20  C15  121.05  3.000
 KX8  C19  C20  C15  120.48  3.000
 KX8  H15  C16  C17  119.26  3.000
 KX8  H15  C16  C15  119.97  3.000
 KX8  C17  C16  C15  120.77  3.000
 KX8  N2   C14  C15  119.95  3.000
 KX8  C15  C14  C8   129.66  3.000
 KX8  N2   C14  C8   110.36  3.000
 KX8  N1   N2   C14  106.09  3.000
 KX8  C10  N1   N2   120.64  3.000
 KX8  N2   N1   C9   112.38  3.000
 KX8  C10  N1   C9   126.86  3.000
 KX8  H17  C10  H16  107.71  3.000
 KX8  H17  C10  N1   106.83  3.000
 KX8  H16  C10  N1   108.20  3.000
 KX8  H17  C10  C11  111.37  3.000
 KX8  H16  C10  C11  109.93  3.000
 KX8  N1   C10  C11  112.62  3.000
 KX8  O1   C13  O2   122.88  3.000
 KX8  O2   C13  C12  112.42  3.000
 KX8  O1   C13  C12  124.68  3.000
 KX8  H18  O2   C13  109.99  3.000
 KX8  N    C    O    122.89  3.000
 KX8  O    C    C8   122.03  3.000
 KX8  N    C    C8   115.08  3.000
 KX8  H19  N    C    118.99  3.000
 KX8  H19  N    C1   118.45  3.000
 KX8  C    N    C1   121.48  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  CONST_49  H18  O2   C13  C12   180.00   0.0  0
 KX8  Var_01    N    C1   C2   C3     36.99  30.0  2
 KX8  Var_02    C11  C10  N1   C9     75.00  30.0  3
 KX8  Var_03    N    C    C8   C9    -45.43  30.0  2
 KX8  Var_04    C    N    C1   C2     64.73  30.0  1
 KX8  Var_05    N1   C10  C11  C12    60.57  30.0  3
 KX8  Var_06    O1   C13  C12  C11  -132.65  30.0  2
 KX8  Var_07    C13  C12  C11  C10   176.27  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
 KX8  plan-5  H18  0.020

