# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 02:48:08 2021
#   Inital geometry file: a 119 line input string
#   Ligand name: 3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCn1cc(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
 KXE  KXE  '3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid'  ligand  45  28  .  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_KXE
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
 KXE  C1   C   CH2   0  -0.402  42.7099  33.2545  -31.5236
 KXE  N2   N   N     0  -0.292  46.5842  28.7242  -31.9163
 KXE  C3   C   CR16  0  -0.303  42.7568  34.5165  -29.3474
 KXE  C4   C   CR16  0  -0.242  42.4945  34.6251  -27.9870
 KXE  C5   C   CR16  0  -0.266  41.8461  33.5950  -27.3205
 KXE  C6   C   CR16  0  -0.239  41.4588  32.4592  -28.0219
 KXE  C12  C   C     0   0.547  47.4522  28.4659  -35.3205
 KXE  C13  C   CR5   0   0.311  45.3660  29.0720  -31.5425
 KXE  C14  C   CR6   0   0.077  44.5782  28.1852  -30.6818
 KXE  C15  C   CR16  0  -0.289  44.6611  26.8020  -30.8283
 KXE  C16  C   CR16  0  -0.205  43.9356  25.9602  -30.0041
 KXE  C17  C   CR6   0  -0.016  43.1142  26.4875  -29.0189
 KXE  C18  C   CR6   0   0.018  43.0315  27.8667  -28.8610
 KXE  CL1  CL  CL    0  -0.092  42.0283  28.5511  -27.6384
 KXE  CL   CL  CL    0  -0.094  42.2097  25.4297  -28.0065
 KXE  C19  C   CR16  0  -0.262  43.7620  28.7075  -29.6832
 KXE  N1   N   NR5   0  -0.276  47.0440  29.7333  -32.6461
 KXE  C10  C   CH2   0  -0.300  48.3596  29.6518  -33.2473
 KXE  C11  C   CH2   0  -0.581  48.4719  28.4822  -34.2124
 KXE  O2   O   OH1   0  -0.587  47.1378  29.6841  -35.7414
 KXE  O1   O   O     0  -0.443  46.9885  27.4600  -35.7955
 KXE  C9   C   CR15  0   0.073  46.1620  30.7363  -32.7490
 KXE  C8   C   CR5   0  -0.334  45.0416  30.3536  -32.0437
 KXE  C    C   C     0   0.453  43.7518  31.0672  -31.9484
 KXE  O    O   O     0  -0.480  42.6857  30.4773  -32.0594
 KXE  N    N   NH1   0  -0.616  43.8543  32.3930  -31.7445
 KXE  C2   C   CR6   0   0.127  42.3750  33.3829  -30.0575
 KXE  C7   C   CR16  0  -0.300  41.7188  32.3548  -29.3808
 KXE  H1   H   HCH2  0   0.273  42.9445  34.2343  -31.9406
 KXE  H2   H   HCH2  0   0.269  41.8632  32.8602  -32.0840
 KXE  H3   H   HCR6  0   0.252  43.2637  35.3247  -29.8617
 KXE  H4   H   HCR6  0   0.256  42.7985  35.5143  -27.4498
 KXE  H5   H   HCR6  0   0.256  41.6406  33.6770  -26.2611
 KXE  H6   H   HCR6  0   0.251  40.9488  31.6535  -27.5100
 KXE  H7   H   HCR6  0   0.269  45.2879  26.3757  -31.5999
 KXE  H8   H   HCR6  0   0.291  44.0008  24.8883  -30.1302
 KXE  H9   H   HCR6  0   0.276  43.7067  29.7743  -29.5154
 KXE  H10  H   HCH2  0   0.292  49.1014  29.5379  -32.4575
 KXE  H11  H   HCH2  0   0.278  48.5516  30.6018  -33.7402
 KXE  H12  H   HCH2  0   0.285  48.4133  27.5350  -33.6782
 KXE  H13  H   HCH2  0   0.306  49.4639  28.5174  -34.6733
 KXE  H14  H   HOH1  0   0.484  46.4918  29.6326  -36.4622
 KXE  H15  H   HCR5  0   0.312  46.3694  31.6222  -33.3276
 KXE  H16  H   HNH1  0   0.407  44.7601  32.7697  -31.5129
 KXE  H17  H   HCR6  0   0.254  41.4060  31.4691  -29.9195

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
 KXE  O1   C12  double    1.205  0.020  1.205
 KXE  C12  C11  single    1.506  0.020  1.506
 KXE  C12  O2   single    1.327  0.020  1.327
 KXE  C11  C10  single    1.521  0.020  1.521
 KXE  C10  N1   single    1.449  0.020  1.449
 KXE  C9   N1   aromatic  1.340  0.020  1.340
 KXE  C9   C8   aromatic  1.378  0.020  1.378
 KXE  N1   N2   aromatic  1.327  0.020  1.327
 KXE  O    C    double    1.224  0.020  1.224
 KXE  C    C8   single    1.477  0.020  1.477
 KXE  C    N    single    1.345  0.020  1.345
 KXE  C8   C13  aromatic  1.414  0.020  1.414
 KXE  N    C1   single    1.449  0.020  1.449
 KXE  C1   C2   single    1.509  0.020  1.509
 KXE  N2   C13  aromatic  1.321  0.020  1.321
 KXE  C13  C14  single    1.466  0.020  1.466
 KXE  C14  C15  aromatic  1.393  0.020  1.393
 KXE  C14  C19  aromatic  1.391  0.020  1.391
 KXE  C2   C3   aromatic  1.391  0.020  1.391
 KXE  C2   C7   aromatic  1.395  0.020  1.395
 KXE  C15  C16  aromatic  1.384  0.020  1.384
 KXE  C3   C4   aromatic  1.390  0.020  1.390
 KXE  C7   C6   aromatic  1.387  0.020  1.387
 KXE  C19  C18  aromatic  1.384  0.020  1.384
 KXE  C16  C17  aromatic  1.387  0.020  1.387
 KXE  C4   C5   aromatic  1.388  0.020  1.388
 KXE  C18  C17  aromatic  1.391  0.020  1.391
 KXE  C18  CL1  single    1.723  0.020  1.723
 KXE  C6   C5   aromatic  1.390  0.020  1.390
 KXE  C17  CL   single    1.721  0.020  1.721
 KXE  C1   H1   single    0.970  0.020  1.090
 KXE  C1   H2   single    0.970  0.020  1.090
 KXE  C3   H3   single    0.930  0.020  1.080
 KXE  C4   H4   single    0.930  0.020  1.080
 KXE  C5   H5   single    0.930  0.020  1.080
 KXE  C6   H6   single    0.930  0.020  1.080
 KXE  C15  H7   single    0.930  0.020  1.080
 KXE  C16  H8   single    0.930  0.020  1.080
 KXE  C19  H9   single    0.930  0.020  1.080
 KXE  C10  H10  single    0.970  0.020  1.090
 KXE  C10  H11  single    0.970  0.020  1.090
 KXE  C11  H12  single    0.970  0.020  1.090
 KXE  C11  H13  single    0.970  0.020  1.090
 KXE  O2   H14  single    0.850  0.020  0.980
 KXE  C9   H15  single    0.930  0.020  1.080
 KXE  N    H16  single    0.860  0.020  1.020
 KXE  C7   H17  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
 KXE  H2   C1   H1   107.20  3.000
 KXE  H2   C1   C2   110.98  3.000
 KXE  H1   C1   C2   110.05  3.000
 KXE  H2   C1   N    108.67  3.000
 KXE  H1   C1   N    107.82  3.000
 KXE  C2   C1   N    111.95  3.000
 KXE  N1   N2   C13  105.96  3.000
 KXE  H3   C3   C2   119.59  3.000
 KXE  H3   C3   C4   119.64  3.000
 KXE  C2   C3   C4   120.77  3.000
 KXE  H4   C4   C5   120.18  3.000
 KXE  H4   C4   C3   119.80  3.000
 KXE  C5   C4   C3   120.02  3.000
 KXE  H5   C5   C6   120.19  3.000
 KXE  H5   C5   C4   120.17  3.000
 KXE  C6   C5   C4   119.63  3.000
 KXE  H6   C6   C7   119.71  3.000
 KXE  H6   C6   C5   120.06  3.000
 KXE  C7   C6   C5   120.23  3.000
 KXE  O1   C12  O2   123.38  3.000
 KXE  O2   C12  C11  112.58  3.000
 KXE  O1   C12  C11  124.02  3.000
 KXE  C8   C13  C14  129.30  3.000
 KXE  C14  C13  N2   120.18  3.000
 KXE  C8   C13  N2   110.48  3.000
 KXE  C19  C14  C15  118.88  3.000
 KXE  C19  C14  C13  120.64  3.000
 KXE  C15  C14  C13  120.46  3.000
 KXE  H7   C15  C16  119.28  3.000
 KXE  H7   C15  C14  120.05  3.000
 KXE  C16  C15  C14  120.67  3.000
 KXE  H8   C16  C17  119.71  3.000
 KXE  H8   C16  C15  120.13  3.000
 KXE  C17  C16  C15  120.16  3.000
 KXE  CL   C17  C18  120.76  3.000
 KXE  CL   C17  C16  119.70  3.000
 KXE  C18  C17  C16  119.54  3.000
 KXE  C19  C18  CL1  119.17  3.000
 KXE  CL1  C18  C17  120.60  3.000
 KXE  C19  C18  C17  120.23  3.000
 KXE  H9   C19  C18  118.69  3.000
 KXE  H9   C19  C14  120.77  3.000
 KXE  C18  C19  C14  120.51  3.000
 KXE  C9   N1   C10  127.46  3.000
 KXE  C9   N1   N2   112.54  3.000
 KXE  C10  N1   N2   120.00  3.000
 KXE  H11  C10  H10  107.44  3.000
 KXE  H11  C10  C11  111.80  3.000
 KXE  H10  C10  C11  109.23  3.000
 KXE  H11  C10  N1   107.42  3.000
 KXE  H10  C10  N1   108.86  3.000
 KXE  C11  C10  N1   111.95  3.000
 KXE  H13  C11  H12  106.46  3.000
 KXE  H13  C11  C10  108.03  3.000
 KXE  H12  C11  C10  110.72  3.000
 KXE  H13  C11  C12  107.71  3.000
 KXE  H12  C11  C12  108.37  3.000
 KXE  C10  C11  C12  115.17  3.000
 KXE  H14  O2   C12  110.18  3.000
 KXE  H15  C9   C8   131.23  3.000
 KXE  H15  C9   N1   121.99  3.000
 KXE  C8   C9   N1   106.74  3.000
 KXE  C    C8   C9   127.50  3.000
 KXE  C    C8   C13  127.98  3.000
 KXE  C9   C8   C13  104.28  3.000
 KXE  N    C    O    123.73  3.000
 KXE  N    C    C8   114.80  3.000
 KXE  O    C    C8   121.47  3.000
 KXE  H16  N    C    118.14  3.000
 KXE  H16  N    C1   116.90  3.000
 KXE  C    N    C1   123.28  3.000
 KXE  C7   C2   C3   118.82  3.000
 KXE  C7   C2   C1   120.86  3.000
 KXE  C3   C2   C1   120.28  3.000
 KXE  H17  C7   C2   119.84  3.000
 KXE  H17  C7   C6   119.64  3.000
 KXE  C2   C7   C6   120.52  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
 KXE  CONST_01  C8   C9   N1   N2      0.00   0.0  0
 KXE  CONST_02  C9   C8   C13  N2      0.00   0.0  0
 KXE  CONST_05  C6   C7   C2   C3      0.00   0.0  0
 KXE  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 KXE  CONST_07  C7   C2   C3   C4      0.00   0.0  0
 KXE  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 KXE  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 KXE  CONST_10  C2   C7   C6   C5      0.00   0.0  0
 KXE  CONST_11  N1   C9   C8   C13     0.00   0.0  0
 KXE  CONST_12  C9   N1   N2   C13     0.00   0.0  0
 KXE  CONST_13  C16  C15  C14  C13   180.00   0.0  0
 KXE  CONST_14  C18  C19  C14  C13   180.00   0.0  0
 KXE  CONST_15  C9   C8   C13  C14   180.00   0.0  0
 KXE  CONST_16  N1   N2   C13  C14   180.00   0.0  0
 KXE  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 KXE  CONST_18  C17  C18  C19  C14     0.00   0.0  0
 KXE  CONST_20  C18  C19  C14  C15     0.00   0.0  0
 KXE  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 KXE  CONST_22  C19  C14  C15  C16     0.00   0.0  0
 KXE  CONST_23  C19  C18  C17  C16     0.00   0.0  0
 KXE  CONST_25  C8   C13  N2   N1      0.00   0.0  0
 KXE  CONST_26  C4   C3   C2   C1    180.00   0.0  0
 KXE  CONST_27  C6   C7   C2   C1    180.00   0.0  0
 KXE  CONST_28  C    C8   C13  N2    180.00   0.0  0
 KXE  CONST_29  C10  N1   N2   C13   180.00   0.0  0
 KXE  CONST_30  C    C8   C13  C14     0.00   0.0  0
 KXE  CONST_31  CL1  C18  C19  C14   180.00   0.0  0
 KXE  CONST_32  CL   C17  C16  C15   180.00   0.0  0
 KXE  CONST_33  CL1  C18  C17  C16   180.00   0.0  0
 KXE  CONST_34  C19  C18  C17  CL    180.00   0.0  0
 KXE  CONST_35  C    C8   C9   N1    180.00   0.0  0
 KXE  CONST_36  C8   C9   N1   C10   180.00   0.0  0
 KXE  CONST_37  H15  C9   N1   N2    180.00   0.0  0
 KXE  CONST_38  H17  C7   C2   C3    180.00   0.0  0
 KXE  CONST_39  H5   C5   C4   C3    180.00   0.0  0
 KXE  CONST_40  H6   C6   C5   C4    180.00   0.0  0
 KXE  CONST_41  H3   C3   C4   C5    180.00   0.0  0
 KXE  CONST_42  H4   C4   C5   C6    180.00   0.0  0
 KXE  CONST_43  H7   C15  C14  C13     0.00   0.0  0
 KXE  CONST_44  H9   C19  C14  C13     0.00   0.0  0
 KXE  CONST_45  H8   C16  C15  C14   180.00   0.0  0
 KXE  CONST_46  C8   C    N    C1    180.00   0.0  0
 KXE  CONST_47  H16  N    C    C8      0.00   0.0  0
 KXE  CONST_48  O    C    N    C1      0.00   0.0  0
 KXE  CONST_49  H14  O2   C12  C11   180.00   0.0  0
 KXE  Var_01    C11  C10  N1   N2     60.37  30.0  2
 KXE  Var_02    N    C1   C2   C3    101.30  30.0  2
 KXE  Var_03    O    C    C8   C13   -38.48  30.0  3
 KXE  Var_04    N1   C10  C11  C12    56.13  30.0  3
 KXE  Var_05    C2   C1   N    C      90.67  30.0  3
 KXE  Var_06    O1   C12  C11  C10  -146.54  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
 KXE  plan-1  N2   0.020
 KXE  plan-1  C13  0.020
 KXE  plan-1  C14  0.020
 KXE  plan-1  N1   0.020
 KXE  plan-1  C10  0.020
 KXE  plan-1  C9   0.020
 KXE  plan-1  C8   0.020
 KXE  plan-1  C    0.020
 KXE  plan-1  H15  0.020
 KXE  plan-2  C13  0.020
 KXE  plan-2  C14  0.020
 KXE  plan-2  C15  0.020
 KXE  plan-2  C16  0.020
 KXE  plan-2  C17  0.020
 KXE  plan-2  C18  0.020
 KXE  plan-2  CL1  0.020
 KXE  plan-2  CL   0.020
 KXE  plan-2  C19  0.020
 KXE  plan-2  H7   0.020
 KXE  plan-2  H8   0.020
 KXE  plan-2  H9   0.020
 KXE  plan-3  C1   0.020
 KXE  plan-3  C3   0.020
 KXE  plan-3  C4   0.020
 KXE  plan-3  C5   0.020
 KXE  plan-3  C6   0.020
 KXE  plan-3  C2   0.020
 KXE  plan-3  C7   0.020
 KXE  plan-3  H3   0.020
 KXE  plan-3  H4   0.020
 KXE  plan-3  H5   0.020
 KXE  plan-3  H6   0.020
 KXE  plan-3  H17  0.020
 KXE  plan-4  C1   0.020
 KXE  plan-4  C8   0.020
 KXE  plan-4  C    0.020
 KXE  plan-4  O    0.020
 KXE  plan-4  N    0.020
 KXE  plan-4  H16  0.020
 KXE  plan-5  C12  0.020
 KXE  plan-5  C11  0.020
 KXE  plan-5  O2   0.020
 KXE  plan-5  O1   0.020
 KXE  plan-5  H14  0.020

