# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 17:22:15 2021
#   Inital geometry file: a 125 line input string
#   Ligand name: 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCn1cc(C(=O)NCCc2ccccc2)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
 KX5  KX5  '3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic 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_KX5
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
 KX5  C1   C   CR6   0   0.016  43.2461  28.0240  -27.9832
 KX5  N2   N   NH1   0  -0.630  42.2079  31.2918  -32.3629
 KX5  C5   C   CR6   0   0.083  44.2041  27.9394  -30.1923
 KX5  C6   C   CR5   0   0.303  44.5758  28.6177  -31.4373
 KX5  C9   C   C     0   0.558  48.2277  30.9087  -32.5705
 KX5  C10  C   CR15  0   0.071  44.7124  29.9158  -33.2117
 KX5  C11  C   CR5   0  -0.345  43.8590  29.5851  -32.1790
 KX5  C12  C   C     0   0.463  42.4569  30.0201  -32.0105
 KX5  C13  C   CH2   0  -0.295  40.8862  31.8776  -32.3585
 KX5  CL1  CL  CL    0  -0.090  42.4719  28.9365  -26.7419
 KX5  C15  C   CR6   0   0.141  41.2540  32.7993  -30.0315
 KX5  C16  C   CR16  0  -0.305  41.6385  34.1223  -30.2442
 KX5  C18  C   CR16  0  -0.273  43.0984  34.0465  -28.3297
 KX5  C19  C   CR16  0  -0.238  42.7174  32.7314  -28.1026
 KX5  O2   O   O     0  -0.481  41.5903  29.2530  -31.6113
 KX5  N1   N   NR5   0  -0.270  45.8150  29.1746  -33.0569
 KX5  C8   C   CH2   0  -0.595  48.2508  29.5106  -33.1271
 KX5  O1   O   O     0  -0.436  47.4445  31.7640  -32.8990
 KX5  O    O   OH1   0  -0.592  49.1933  31.1011  -31.6815
 KX5  N    N   N     0  -0.294  45.7548  28.3905  -31.9871
 KX5  C2   C   CR16  0  -0.256  43.5704  28.6458  -29.1760
 KX5  C4   C   CR16  0  -0.291  44.5190  26.5986  -29.9863
 KX5  C3   C   CR16  0  -0.205  44.1935  25.9737  -28.7949
 KX5  C    C   CR6   0  -0.014  43.5535  26.6817  -27.7886
 KX5  CL   CL  CL    0  -0.094  43.1537  25.8930  -26.3124
 KX5  C14  C   CH2   0  -0.528  40.2970  32.1118  -30.9625
 KX5  C20  C   CR16  0  -0.319  41.8017  32.1179  -28.9484
 KX5  C17  C   CR16  0  -0.240  42.5521  34.7414  -29.4026
 KX5  H1   H   HNH1  0   0.405  42.9869  31.8986  -32.5567
 KX5  H2   H   HCH2  0   0.276  46.8216  29.8633  -34.7105
 KX5  H3   H   HCH2  0   0.289  47.0994  28.1683  -34.3376
 KX5  H4   H   HCR5  0   0.311  44.5916  30.5878  -34.0462
 KX5  H5   H   HCH2  0   0.254  40.9682  32.8244  -32.8908
 KX5  H6   H   HCH2  0   0.255  40.2018  31.2506  -32.9331
 KX5  H7   H   HCR6  0   0.249  41.2163  34.6777  -31.0745
 KX5  H8   H   HCR6  0   0.254  43.8110  34.5302  -27.6741
 KX5  H9   H   HCR6  0   0.246  43.1318  32.1801  -27.2677
 KX5  H10  H   HCH2  0   0.308  49.1066  29.4294  -33.8037
 KX5  H11  H   HCH2  0   0.291  48.4298  28.7910  -32.3269
 KX5  H12  H   HOH1  0   0.481  49.1710  32.0145  -31.3584
 KX5  H13  H   HCR6  0   0.276  43.3519  29.6978  -29.2975
 KX5  H14  H   HCR6  0   0.269  45.0131  26.0318  -30.7636
 KX5  H15  H   HCR6  0   0.291  44.4345  24.9303  -28.6449
 KX5  H16  H   HCH2  0   0.256  39.3896  32.7083  -31.0887
 KX5  H17  H   HCH2  0   0.252  39.9902  31.1582  -30.5340
 KX5  H18  H   HCR6  0   0.240  41.4971  31.0953  -28.7585
 KX5  H19  H   HCR6  0   0.253  42.8379  35.7699  -29.5830
 KX5  C7   C   CH2   0  -0.297  46.9940  29.1604  -33.8991

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
 KX5  O1   C9   double    1.205  0.020  1.205
 KX5  C9   C8   single    1.505  0.020  1.505
 KX5  C9   O    single    1.327  0.020  1.327
 KX5  C7   C8   single    1.516  0.020  1.516
 KX5  C7   N1   single    1.449  0.020  1.449
 KX5  C10  N1   aromatic  1.338  0.020  1.338
 KX5  C10  C11  aromatic  1.380  0.020  1.380
 KX5  N1   N    aromatic  1.328  0.020  1.328
 KX5  O2   C12  double    1.224  0.020  1.224
 KX5  C12  N2   single    1.343  0.020  1.343
 KX5  C12  C11  single    1.478  0.020  1.478
 KX5  N2   C13  single    1.446  0.020  1.446
 KX5  C11  C6   aromatic  1.414  0.020  1.414
 KX5  C13  C14  single    1.533  0.020  1.533
 KX5  N    C6   aromatic  1.321  0.020  1.321
 KX5  C6   C5   single    1.466  0.020  1.466
 KX5  C14  C15  single    1.502  0.020  1.502
 KX5  C5   C4   aromatic  1.393  0.020  1.393
 KX5  C5   C2   aromatic  1.390  0.020  1.390
 KX5  C16  C15  aromatic  1.394  0.020  1.394
 KX5  C16  C17  aromatic  1.388  0.020  1.388
 KX5  C4   C3   aromatic  1.384  0.020  1.384
 KX5  C15  C20  aromatic  1.392  0.020  1.392
 KX5  C2   C1   aromatic  1.384  0.020  1.384
 KX5  C17  C18  aromatic  1.390  0.020  1.390
 KX5  C3   C    aromatic  1.387  0.020  1.387
 KX5  C20  C19  aromatic  1.389  0.020  1.389
 KX5  C1   C    aromatic  1.391  0.020  1.391
 KX5  C1   CL1  single    1.724  0.020  1.724
 KX5  C    CL   single    1.721  0.020  1.721
 KX5  C18  C19  aromatic  1.388  0.020  1.388
 KX5  N2   H1   single    0.860  0.020  1.020
 KX5  C7   H2   single    0.970  0.020  1.090
 KX5  C7   H3   single    0.970  0.020  1.090
 KX5  C10  H4   single    0.930  0.020  1.080
 KX5  C13  H5   single    0.970  0.020  1.090
 KX5  C13  H6   single    0.970  0.020  1.090
 KX5  C16  H7   single    0.930  0.020  1.080
 KX5  C18  H8   single    0.930  0.020  1.080
 KX5  C19  H9   single    0.930  0.020  1.080
 KX5  C8   H10  single    0.970  0.020  1.090
 KX5  C8   H11  single    0.970  0.020  1.090
 KX5  O    H12  single    0.850  0.020  0.980
 KX5  C2   H13  single    0.930  0.020  1.080
 KX5  C4   H14  single    0.930  0.020  1.080
 KX5  C3   H15  single    0.930  0.020  1.080
 KX5  C14  H16  single    0.970  0.020  1.090
 KX5  C14  H17  single    0.970  0.020  1.090
 KX5  C20  H18  single    0.930  0.020  1.080
 KX5  C17  H19  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
 KX5  C    C1   C2   120.17  3.000
 KX5  C    C1   CL1  120.62  3.000
 KX5  C2   C1   CL1  119.21  3.000
 KX5  H1   N2   C13  117.64  3.000
 KX5  H1   N2   C12  118.56  3.000
 KX5  C13  N2   C12  123.53  3.000
 KX5  C4   C5   C2   118.95  3.000
 KX5  C2   C5   C6   120.09  3.000
 KX5  C4   C5   C6   120.92  3.000
 KX5  N    C6   C11  110.60  3.000
 KX5  N    C6   C5   120.03  3.000
 KX5  C11  C6   C5   129.31  3.000
 KX5  O    C9   O1   123.55  3.000
 KX5  O    C9   C8   111.80  3.000
 KX5  O1   C9   C8   124.64  3.000
 KX5  H4   C10  N1   121.82  3.000
 KX5  H4   C10  C11  131.24  3.000
 KX5  N1   C10  C11  106.89  3.000
 KX5  C12  C11  C10  126.99  3.000
 KX5  C12  C11  C6   128.50  3.000
 KX5  C10  C11  C6   104.06  3.000
 KX5  O2   C12  C11  121.63  3.000
 KX5  C11  C12  N2   115.13  3.000
 KX5  O2   C12  N2   123.21  3.000
 KX5  H6   C13  H5   106.81  3.000
 KX5  H6   C13  C14  109.03  3.000
 KX5  H5   C13  C14  109.95  3.000
 KX5  H6   C13  N2   109.80  3.000
 KX5  H5   C13  N2   106.37  3.000
 KX5  C14  C13  N2   114.58  3.000
 KX5  C20  C15  C14  120.60  3.000
 KX5  C20  C15  C16  118.35  3.000
 KX5  C14  C15  C16  121.04  3.000
 KX5  H7   C16  C17  119.48  3.000
 KX5  H7   C16  C15  119.70  3.000
 KX5  C17  C16  C15  120.82  3.000
 KX5  H8   C18  C17  120.19  3.000
 KX5  H8   C18  C19  120.33  3.000
 KX5  C17  C18  C19  119.48  3.000
 KX5  H9   C19  C20  119.79  3.000
 KX5  H9   C19  C18  120.23  3.000
 KX5  C20  C19  C18  119.98  3.000
 KX5  N    N1   C10  112.52  3.000
 KX5  N    N1   C7   119.96  3.000
 KX5  C10  N1   C7   127.51  3.000
 KX5  H11  C8   H10  106.04  3.000
 KX5  H11  C8   C9   110.12  3.000
 KX5  H10  C8   C9   108.04  3.000
 KX5  H11  C8   C7   110.93  3.000
 KX5  H10  C8   C7   108.45  3.000
 KX5  C9   C8   C7   112.97  3.000
 KX5  H12  O    C9   110.08  3.000
 KX5  N1   N    C6   105.92  3.000
 KX5  H13  C2   C5   120.28  3.000
 KX5  H13  C2   C1   119.12  3.000
 KX5  C5   C2   C1   120.57  3.000
 KX5  H14  C4   C3   119.31  3.000
 KX5  H14  C4   C5   120.10  3.000
 KX5  C3   C4   C5   120.59  3.000
 KX5  H15  C3   C    119.65  3.000
 KX5  H15  C3   C4   120.18  3.000
 KX5  C    C3   C4   120.17  3.000
 KX5  CL   C    C3   119.72  3.000
 KX5  CL   C    C1   120.73  3.000
 KX5  C3   C    C1   119.55  3.000
 KX5  H17  C14  H16  106.81  3.000
 KX5  H17  C14  C15  109.66  3.000
 KX5  H16  C14  C15  110.53  3.000
 KX5  H17  C14  C13  109.42  3.000
 KX5  H16  C14  C13  107.29  3.000
 KX5  C15  C14  C13  112.93  3.000
 KX5  H18  C20  C19  119.68  3.000
 KX5  H18  C20  C15  119.19  3.000
 KX5  C19  C20  C15  121.13  3.000
 KX5  H19  C17  C18  119.99  3.000
 KX5  H19  C17  C16  119.77  3.000
 KX5  C18  C17  C16  120.25  3.000
 KX5  H3   C7   H2   107.67  3.000
 KX5  H3   C7   C8   109.57  3.000
 KX5  H2   C7   C8   111.24  3.000
 KX5  H3   C7   N1   108.75  3.000
 KX5  H2   C7   N1   107.36  3.000
 KX5  C8   C7   N1   112.11  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
 KX5  CONST_01  C6   C5   C2   C1   180.00   0.0  0
 KX5  CONST_02  C4   C5   C2   C1     0.00   0.0  0
 KX5  CONST_03  C4   C3   C    C1     0.00   0.0  0
 KX5  CONST_04  C10  C11  C6   C5   180.00   0.0  0
 KX5  CONST_05  N1   N    C6   C5   180.00   0.0  0
 KX5  CONST_06  C    C3   C4   C5     0.00   0.0  0
 KX5  CONST_07  C    C1   C2   C5     0.00   0.0  0
 KX5  CONST_08  N1   C10  C11  C6     0.00   0.0  0
 KX5  CONST_09  C10  N1   N    C6     0.00   0.0  0
 KX5  CONST_10  C3   C4   C5   C6   180.00   0.0  0
 KX5  CONST_11  N    C6   C11  C10    0.00   0.0  0
 KX5  CONST_12  N    N1   C10  C11    0.00   0.0  0
 KX5  CONST_13  N1   N    C6   C11    0.00   0.0  0
 KX5  CONST_16  C18  C17  C16  C15    0.00   0.0  0
 KX5  CONST_17  C18  C19  C20  C15    0.00   0.0  0
 KX5  CONST_18  C19  C20  C15  C16    0.00   0.0  0
 KX5  CONST_19  C19  C18  C17  C16    0.00   0.0  0
 KX5  CONST_22  C3   C4   C5   C2     0.00   0.0  0
 KX5  CONST_23  C3   C    C1   C2     0.00   0.0  0
 KX5  CONST_24  C17  C16  C15  C20    0.00   0.0  0
 KX5  CONST_25  C17  C18  C19  C20    0.00   0.0  0
 KX5  CONST_26  C12  C11  C6   C5     0.00   0.0  0
 KX5  CONST_27  CL1  C1   C2   C5   180.00   0.0  0
 KX5  CONST_28  C7   N1   N    C6   180.00   0.0  0
 KX5  CONST_29  C11  C10  N1   C7   180.00   0.0  0
 KX5  CONST_30  N1   C10  C11  C12  180.00   0.0  0
 KX5  CONST_31  N    C6   C11  C12  180.00   0.0  0
 KX5  CONST_32  C3   C    C1   CL1  180.00   0.0  0
 KX5  CONST_33  C14  C15  C20  C19  180.00   0.0  0
 KX5  CONST_34  CL   C    C1   C2   180.00   0.0  0
 KX5  CONST_35  CL   C    C3   C4   180.00   0.0  0
 KX5  CONST_36  C17  C16  C15  C14  180.00   0.0  0
 KX5  CONST_37  H15  C3   C    C1   180.00   0.0  0
 KX5  CONST_38  H4   C10  C11  C6   180.00   0.0  0
 KX5  CONST_39  H14  C4   C5   C6     0.00   0.0  0
 KX5  CONST_40  H13  C2   C5   C6     0.00   0.0  0
 KX5  CONST_41  H19  C17  C16  C15  180.00   0.0  0
 KX5  CONST_42  H9   C19  C20  C15  180.00   0.0  0
 KX5  CONST_43  H18  C20  C15  C16  180.00   0.0  0
 KX5  CONST_44  H8   C18  C17  C16  180.00   0.0  0
 KX5  CONST_45  H7   C16  C17  C18  180.00   0.0  0
 KX5  CONST_46  C13  N2   C12  C11  180.00   0.0  0
 KX5  CONST_47  H1   N2   C12  C11    0.00   0.0  0
 KX5  CONST_48  O2   C12  N2   C13    0.00   0.0  0
 KX5  CONST_49  H12  O    C9   C8   180.00   0.0  0
 KX5  Var_01    C10  C11  C12  N2   -38.72  30.0  2
 KX5  Var_02    C8   C7   N1   C10  121.61  30.0  3
 KX5  Var_03    C16  C15  C14  C13   67.60  30.0  2
 KX5  Var_04    C15  C14  C13  N2    48.29  30.0  3
 KX5  Var_05    N1   C7   C8   C9   -63.30  30.0  2
 KX5  Var_06    O1   C9   C8   C7   -13.91  30.0  3
 KX5  Var_07    C14  C13  N2   C12   70.52  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
 KX5  plan-1  C5   0.020
 KX5  plan-1  C6   0.020
 KX5  plan-1  C10  0.020
 KX5  plan-1  C11  0.020
 KX5  plan-1  C12  0.020
 KX5  plan-1  N1   0.020
 KX5  plan-1  N    0.020
 KX5  plan-1  H4   0.020
 KX5  plan-1  C7   0.020
 KX5  plan-2  C1   0.020
 KX5  plan-2  C5   0.020
 KX5  plan-2  C6   0.020
 KX5  plan-2  CL1  0.020
 KX5  plan-2  C2   0.020
 KX5  plan-2  C4   0.020
 KX5  plan-2  C3   0.020
 KX5  plan-2  C    0.020
 KX5  plan-2  CL   0.020
 KX5  plan-2  H13  0.020
 KX5  plan-2  H14  0.020
 KX5  plan-2  H15  0.020
 KX5  plan-3  C15  0.020
 KX5  plan-3  C16  0.020
 KX5  plan-3  C18  0.020
 KX5  plan-3  C19  0.020
 KX5  plan-3  C14  0.020
 KX5  plan-3  C20  0.020
 KX5  plan-3  C17  0.020
 KX5  plan-3  H7   0.020
 KX5  plan-3  H8   0.020
 KX5  plan-3  H9   0.020
 KX5  plan-3  H18  0.020
 KX5  plan-3  H19  0.020
 KX5  plan-4  N2   0.020
 KX5  plan-4  C11  0.020
 KX5  plan-4  C12  0.020
 KX5  plan-4  C13  0.020
 KX5  plan-4  O2   0.020
 KX5  plan-4  H1   0.020
 KX5  plan-5  C9   0.020
 KX5  plan-5  C8   0.020
 KX5  plan-5  O1   0.020
 KX5  plan-5  O    0.020
 KX5  plan-5  H12  0.020

