# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 22:53:08 2022
#   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  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_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   0.014  42.9616  27.9130  -27.9607
 KX5  N2   N   NH1    0  -0.629  42.3778  31.2952  -32.3613
 KX5  C5   C   CR6    0   0.080  44.0821  27.8444  -30.0929
 KX5  C6   C   CR5    0   0.296  44.5598  28.5239  -31.3008
 KX5  C9   C   C      0   0.418  48.0021  31.3856  -33.0468
 KX5  C10  C   CR15   0   0.074  44.8517  29.7999  -33.0724
 KX5  C11  C   CR5    0  -0.343  43.9238  29.5077  -32.0921
 KX5  C12  C   C      0   0.455  42.5345  30.0048  -32.0175
 KX5  C13  C   CH2    0  -0.297  41.0952  31.9597  -32.4164
 KX5  CL1  CL  CL     0  -0.091  42.1216  28.8196  -26.7583
 KX5  C15  C   CR6    0   0.135  41.3882  32.7648  -30.0343
 KX5  C16  C   CR16   0  -0.301  41.9622  34.0237  -30.2090
 KX5  C18  C   CR16   0  -0.270  43.2152  33.7783  -28.1666
 KX5  C19  C   CR16   0  -0.238  42.6461  32.5270  -27.9785
 KX5  O2   O   O      0  -0.480  41.6013  29.2787  -31.6996
 KX5  N1   N   NR5    0  -0.264  45.9184  29.0266  -32.8449
 KX5  C8   C   CH2    0  -0.586  48.2425  29.8631  -32.9528
 KX5  O1   O   O      0  -0.597  47.1671  31.7809  -33.8851
 KX5  O    O   OC    -1  -0.610  48.6966  32.0907  -32.2909
 KX5  N    N   N      0  -0.297  45.7658  28.2587  -31.7722
 KX5  C2   C   CR16   0  -0.266  43.3942  28.5501  -29.1112
 KX5  C4   C   CR16   0  -0.293  44.3429  26.4907  -29.8905
 KX5  C3   C   CR16   0  -0.204  43.9095  25.8519  -28.7420
 KX5  C    C   CR6    0  -0.015  43.2111  26.5578  -27.7741
 KX5  CL   CL  CL     0  -0.096  42.6625  25.7484  -26.3572
 KX5  C14  C   CH2    0  -0.523  40.4386  32.1972  -31.0508
 KX5  C20  C   CR16   0  -0.320  41.7392  32.0292  -28.9064
 KX5  C17  C   CR16   0  -0.239  42.8677  34.5267  -29.2856
 KX5  H1   H   HNH1   0   0.405  43.2006  31.8640  -32.4729
 KX5  H2   H   HCH2   0   0.253  46.9561  29.3263  -34.5986
 KX5  H3   H   HCH2   0   0.259  47.4829  27.9556  -33.6312
 KX5  H4   H   HCR5   0   0.298  44.8113  30.4717  -33.9135
 KX5  H5   H   HCH2   0   0.253  41.2651  32.9139  -32.9134
 KX5  H6   H   HCH2   0   0.254  40.4096  31.3922  -33.0486
 KX5  H7   H   HCR6   0   0.248  41.6995  34.6176  -31.0774
 KX5  H8   H   HCR6   0   0.251  43.9231  34.1703  -27.4478
 KX5  H9   H   HCR6   0   0.245  42.9076  31.9338  -27.1113
 KX5  H10  H   HCH2   0   0.243  49.1863  29.6385  -33.4616
 KX5  H11  H   HCH2   0   0.230  48.3948  29.5693  -31.9111
 KX5  H13  H   HCR6   0   0.289  43.2135  29.6106  -29.2249
 KX5  H14  H   HCR6   0   0.266  44.8774  25.9244  -30.6412
 KX5  H15  H   HCR6   0   0.288  44.1078  24.7985  -28.5978
 KX5  H16  H   HCH2   0   0.254  39.5967  32.8768  -31.2081
 KX5  H17  H   HCH2   0   0.248  40.0195  31.2627  -30.6779
 KX5  H18  H   HCR6   0   0.245  41.2949  31.0530  -28.7482
 KX5  H19  H   HCR6   0   0.251  43.3034  35.5061  -29.4387
 KX5  C7   C   CH2    0  -0.292  47.1685  28.9977  -33.5838

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   deloc     1.247  0.020  1.247
 KX5  C9   C8   single    1.544  0.020  1.544
 KX5  C9   O    deloc     1.245  0.020  1.245
 KX5  C7   C8   single    1.517  0.020  1.517
 KX5  C7   N1   single    1.452  0.020  1.452
 KX5  C10  N1   aromatic  1.337  0.020  1.337
 KX5  C10  C11  aromatic  1.381  0.020  1.381
 KX5  N1   N    aromatic  1.328  0.020  1.328
 KX5  O2   C12  double    1.224  0.020  1.224
 KX5  C12  N2   single    1.345  0.020  1.345
 KX5  C12  C11  single    1.477  0.020  1.477
 KX5  N2   C13  single    1.445  0.020  1.445
 KX5  C11  C6   aromatic  1.414  0.020  1.414
 KX5  C13  C14  single    1.534  0.020  1.534
 KX5  N    C6   aromatic  1.322  0.020  1.322
 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  1.391  0.020  1.391
 KX5  C16  C15  aromatic  1.395  0.020  1.395
 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  1.390  0.020  1.390
 KX5  C1   C    aromatic  1.391  0.020  1.391
 KX5  C1   CL1  single    1.724  0.020  1.724
 KX5  C    CL   single    1.722  0.020  1.722
 KX5  C18  C19  aromatic  1.387  0.020  1.387
 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  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   120.27  3.000
 KX5  C    C1   CL1  120.41  3.000
 KX5  C2   C1   CL1  119.32  3.000
 KX5  H1   N2   C13  117.47  3.000
 KX5  H1   N2   C12  118.39  3.000
 KX5  C13  N2   C12  123.66  3.000
 KX5  C4   C5   C2   118.88  3.000
 KX5  C2   C5   C6   120.49  3.000
 KX5  C4   C5   C6   120.60  3.000
 KX5  N    C6   C11  110.52  3.000
 KX5  N    C6   C5   119.88  3.000
 KX5  C11  C6   C5   129.58  3.000
 KX5  O    C9   O1   127.00  3.000
 KX5  O    C9   C8   115.75  3.000
 KX5  O1   C9   C8   117.23  3.000
 KX5  H4   C10  N1   121.56  3.000
 KX5  H4   C10  C11  131.38  3.000
 KX5  N1   C10  C11  107.03  3.000
 KX5  C12  C11  C10  126.61  3.000
 KX5  C12  C11  C6   128.98  3.000
 KX5  C10  C11  C6   104.02  3.000
 KX5  O2   C12  C11  122.02  3.000
 KX5  C11  C12  N2   114.81  3.000
 KX5  O2   C12  N2   123.14  3.000
 KX5  H6   C13  H5   106.81  3.000
 KX5  H6   C13  C14  109.10  3.000
 KX5  H5   C13  C14  109.72  3.000
 KX5  H6   C13  N2   109.90  3.000
 KX5  H5   C13  N2   106.36  3.000
 KX5  C14  C13  N2   114.65  3.000
 KX5  C20  C15  C14  120.53  3.000
 KX5  C20  C15  C16  118.35  3.000
 KX5  C14  C15  C16  121.10  3.000
 KX5  H7   C16  C17  119.50  3.000
 KX5  H7   C16  C15  119.67  3.000
 KX5  C17  C16  C15  120.83  3.000
 KX5  H8   C18  C17  120.20  3.000
 KX5  H8   C18  C19  120.32  3.000
 KX5  C17  C18  C19  119.48  3.000
 KX5  H9   C19  C20  119.74  3.000
 KX5  H9   C19  C18  120.24  3.000
 KX5  C20  C19  C18  120.02  3.000
 KX5  N    N1   C10  112.35  3.000
 KX5  N    N1   C7   119.89  3.000
 KX5  C10  N1   C7   127.71  3.000
 KX5  H11  C8   H10  105.51  3.000
 KX5  H11  C8   C9   110.16  3.000
 KX5  H10  C8   C9   107.93  3.000
 KX5  H11  C8   C7   109.99  3.000
 KX5  H10  C8   C7   107.45  3.000
 KX5  C9   C8   C7   115.27  3.000
 KX5  N1   N    C6   106.07  3.000
 KX5  H13  C2   C5   120.39  3.000
 KX5  H13  C2   C1   119.10  3.000
 KX5  C5   C2   C1   120.50  3.000
 KX5  H14  C4   C3   119.28  3.000
 KX5  H14  C4   C5   120.02  3.000
 KX5  C3   C4   C5   120.69  3.000
 KX5  H15  C3   C    119.68  3.000
 KX5  H15  C3   C4   120.19  3.000
 KX5  C    C3   C4   120.13  3.000
 KX5  CL   C    C3   119.71  3.000
 KX5  CL   C    C1   120.76  3.000
 KX5  C3   C    C1   119.52  3.000
 KX5  H17  C14  H16  106.62  3.000
 KX5  H17  C14  C15  109.61  3.000
 KX5  H16  C14  C15  110.43  3.000
 KX5  H17  C14  C13  109.66  3.000
 KX5  H16  C14  C13  107.33  3.000
 KX5  C15  C14  C13  112.97  3.000
 KX5  H18  C20  C19  119.51  3.000
 KX5  H18  C20  C15  119.40  3.000
 KX5  C19  C20  C15  121.09  3.000
 KX5  H19  C17  C18  120.01  3.000
 KX5  H19  C17  C16  119.76  3.000
 KX5  C18  C17  C16  120.23  3.000
 KX5  H3   C7   H2   107.74  3.000
 KX5  H3   C7   C8   111.07  3.000
 KX5  H2   C7   C8   110.74  3.000
 KX5  H3   C7   N1   106.82  3.000
 KX5  H2   C7   N1   107.49  3.000
 KX5  C8   C7   N1   112.74  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  Var_01    C10  C11  C12  N2   -40.20  30.0  2
 KX5  Var_02    C8   C7   N1   C10   95.45  30.0  3
 KX5  Var_03    C16  C15  C14  C13   63.68  30.0  2
 KX5  Var_04    C15  C14  C13  N2    46.53  30.0  3
 KX5  Var_05    N1   C7   C8   C9   -69.82  30.0  2
 KX5  Var_06    O1   C9   C8   C7   -17.21  30.0  2
 KX5  Var_07    C14  C13  N2   C12   69.88  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

