# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 01:00:28 2022
#   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  44  28  .  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_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  -0.339  42.7769  33.2286  -31.6131
 KXE  N2   N   N      0  -0.297  46.6572  28.6883  -31.9456
 KXE  C3   C   CR16   0  -0.291  42.9635  32.9014  -29.1014
 KXE  C4   C   CR16   0  -0.242  42.4027  32.9132  -27.8305
 KXE  C5   C   CR16   0  -0.269  41.0655  33.2443  -27.6576
 KXE  C6   C   CR16   0  -0.241  40.2914  33.5585  -28.7671
 KXE  C12  C   C      0   0.417  46.9928  28.6064  -35.7591
 KXE  C13  C   CR5    0   0.301  45.5120  29.0787  -31.4139
 KXE  C14  C   C      0   0.076  44.8795  28.2711  -30.3667
 KXE  C15  C   C1     0  -0.291  44.9168  26.8794  -30.4307
 KXE  C16  C   C1     0  -0.204  44.3392  26.1100  -29.4365
 KXE  C17  C   C      0  -0.015  43.7139  26.7190  -28.3592
 KXE  C18  C   C      0   0.018  43.6815  28.1072  -28.2812
 KXE  CL1  CL  CL     0  -0.097  42.9300  28.8937  -26.9452
 KXE  CL   CL  CL     0  -0.096  42.9906  25.7493  -27.1344
 KXE  C19  C   C1     0  -0.269  44.2617  28.8758  -29.2762
 KXE  N1   N   NR5    0  -0.261  46.9905  29.6215  -32.8285
 KXE  C10  C   CH2    0  -0.288  48.1847  29.4576  -33.6376
 KXE  C11  C   CH2    0  -0.589  48.0400  28.3436  -34.6553
 KXE  O2   O   OC    -1  -0.598  46.6697  29.7942  -35.9610
 KXE  O1   O   O      0  -0.610  46.5868  27.6015  -36.3728
 KXE  C9   C   CR15   0   0.074  46.0976  30.6146  -32.8812
 KXE  C8   C   CR5    0  -0.347  45.1055  30.3134  -31.9692
 KXE  C    C   C      0   0.458  43.8381  31.0377  -31.7595
 KXE  O    O   O      0  -0.467  42.7789  30.4531  -31.5841
 KXE  N    N   NH1    0  -0.640  43.9287  32.3817  -31.7944
 KXE  C2   C   CR6    0   0.100  42.1929  33.2071  -30.2184
 KXE  C7   C   CR16   0  -0.302  40.8524  33.5355  -30.0367
 KXE  H1   H   HCH2   0   0.276  43.0889  34.2445  -31.8609
 KXE  H2   H   HCH2   0   0.257  42.0006  32.9621  -32.3337
 KXE  H3   H   HCR6   0   0.244  44.0086  32.6405  -29.2184
 KXE  H4   H   HCR6   0   0.252  43.0145  32.6637  -26.9728
 KXE  H5   H   HCR6   0   0.251  40.6288  33.2527  -26.6673
 KXE  H6   H   HCR6   0   0.252  39.2461  33.8132  -28.6458
 KXE  H7   H   H      0   0.266  45.3894  26.3888  -31.2707
 KXE  H8   H   H      0   0.288  44.3663  25.0307  -29.4997
 KXE  H9   H   H      0   0.285  44.2496  29.9527  -29.1770
 KXE  H10  H   HCH2   0   0.259  49.0172  29.2663  -32.9596
 KXE  H11  H   HCH2   0   0.252  48.3703  30.4088  -34.1309
 KXE  H12  H   HCH2   0   0.228  47.8274  27.3984  -34.1506
 KXE  H13  H   HCH2   0   0.243  49.0153  28.2090  -35.1355
 KXE  H15  H   HCR5   0   0.300  46.2019  31.4369  -33.5700
 KXE  H16  H   HNH1   0   0.408  44.8382  32.8116  -31.8286
 KXE  H17  H   HCR6   0   0.247  40.2373  33.7704  -30.8982

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  deloc     1.246  0.020  1.246
 KXE  C12  C11  single    1.544  0.020  1.544
 KXE  C12  O2   deloc     1.247  0.020  1.247
 KXE  C11  C10  single    1.516  0.020  1.516
 KXE  C10  N1   single    1.452  0.020  1.452
 KXE  C9   N1   aromatic  1.336  0.020  1.336
 KXE  C9   C8   aromatic  1.381  0.020  1.381
 KXE  N1   N2   aromatic  1.327  0.020  1.327
 KXE  O    C    double    1.222  0.020  1.222
 KXE  C    C8   single    1.475  0.020  1.475
 KXE  C    N    single    1.348  0.020  1.348
 KXE  C8   C13  aromatic  1.414  0.020  1.414
 KXE  N    C1   single    1.441  0.020  1.441
 KXE  C1   C2   single    1.512  0.020  1.512
 KXE  N2   C13  aromatic  1.322  0.020  1.322
 KXE  C13  C14  single    1.466  0.020  1.466
 KXE  C14  C15  aromatic  1.394  0.020  1.394
 KXE  C14  C19  aromatic  1.392  0.020  1.392
 KXE  C2   C3   aromatic  1.391  0.020  1.391
 KXE  C2   C7   aromatic  1.392  0.020  1.392
 KXE  C15  C16  aromatic  1.383  0.020  1.383
 KXE  C3   C4   aromatic  1.389  0.020  1.389
 KXE  C7   C6   aromatic  1.388  0.020  1.388
 KXE  C19  C18  aromatic  1.385  0.020  1.385
 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  1.389  0.020  1.389
 KXE  C17  CL   single    1.722  0.020  1.722
 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  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   106.29  3.000
 KXE  H2   C1   C2   109.30  3.000
 KXE  H1   C1   C2   109.45  3.000
 KXE  H2   C1   N    109.98  3.000
 KXE  H1   C1   N    106.86  3.000
 KXE  C2   C1   N    114.61  3.000
 KXE  N1   N2   C13  106.11  3.000
 KXE  H3   C3   C2   120.04  3.000
 KXE  H3   C3   C4   119.35  3.000
 KXE  C2   C3   C4   120.61  3.000
 KXE  H4   C4   C5   120.03  3.000
 KXE  H4   C4   C3   119.65  3.000
 KXE  C5   C4   C3   120.32  3.000
 KXE  H5   C5   C6   120.28  3.000
 KXE  H5   C5   C4   120.30  3.000
 KXE  C6   C5   C4   119.43  3.000
 KXE  H6   C6   C7   119.77  3.000
 KXE  H6   C6   C5   120.12  3.000
 KXE  C7   C6   C5   120.10  3.000
 KXE  O1   C12  O2   127.16  3.000
 KXE  O2   C12  C11  116.97  3.000
 KXE  O1   C12  C11  115.85  3.000
 KXE  C8   C13  C14  129.63  3.000
 KXE  C14  C13  N2   119.91  3.000
 KXE  C8   C13  N2   110.43  3.000
 KXE  C19  C14  C15  118.80  3.000
 KXE  C19  C14  C13  120.80  3.000
 KXE  C15  C14  C13  120.38  3.000
 KXE  H7   C15  C16  119.23  3.000
 KXE  H7   C15  C14  120.02  3.000
 KXE  C16  C15  C14  120.74  3.000
 KXE  H8   C16  C17  119.67  3.000
 KXE  H8   C16  C15  120.17  3.000
 KXE  C17  C16  C15  120.16  3.000
 KXE  CL   C17  C18  120.83  3.000
 KXE  CL   C17  C16  119.66  3.000
 KXE  C18  C17  C16  119.50  3.000
 KXE  C19  C18  CL1  119.12  3.000
 KXE  CL1  C18  C17  120.61  3.000
 KXE  C19  C18  C17  120.26  3.000
 KXE  H9   C19  C18  118.82  3.000
 KXE  H9   C19  C14  120.63  3.000
 KXE  C18  C19  C14  120.53  3.000
 KXE  C9   N1   C10  127.69  3.000
 KXE  C9   N1   N2   112.39  3.000
 KXE  C10  N1   N2   119.86  3.000
 KXE  H11  C10  H10  107.77  3.000
 KXE  H11  C10  C11  110.77  3.000
 KXE  H10  C10  C11  111.18  3.000
 KXE  H11  C10  N1   107.13  3.000
 KXE  H10  C10  N1   107.53  3.000
 KXE  C11  C10  N1   112.25  3.000
 KXE  H13  C11  H12  105.64  3.000
 KXE  H13  C11  C10  107.43  3.000
 KXE  H12  C11  C10  110.14  3.000
 KXE  H13  C11  C12  108.14  3.000
 KXE  H12  C11  C12  110.22  3.000
 KXE  C10  C11  C12  114.81  3.000
 KXE  H15  C9   C8   131.15  3.000
 KXE  H15  C9   N1   121.84  3.000
 KXE  C8   C9   N1   106.97  3.000
 KXE  C    C8   C9   127.17  3.000
 KXE  C    C8   C13  128.34  3.000
 KXE  C9   C8   C13  104.09  3.000
 KXE  N    C    O    122.61  3.000
 KXE  N    C    C8   115.36  3.000
 KXE  O    C    C8   122.02  3.000
 KXE  H16  N    C    119.18  3.000
 KXE  H16  N    C1   118.39  3.000
 KXE  C    N    C1   121.94  3.000
 KXE  C7   C2   C3   118.72  3.000
 KXE  C7   C2   C1   119.27  3.000
 KXE  C3   C2   C1   121.99  3.000
 KXE  H17  C7   C2   119.58  3.000
 KXE  H17  C7   C6   119.59  3.000
 KXE  C2   C7   C6   120.83  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  Var_01    C11  C10  N1   N2     69.38  30.0  2
 KXE  Var_02    N    C1   C2   C3     26.26  30.0  2
 KXE  Var_03    O    C    C8   C13   -33.63  30.0  2
 KXE  Var_04    N1   C10  C11  C12    66.32  30.0  3
 KXE  Var_05    C2   C1   N    C      68.37  30.0  3
 KXE  Var_06    O1   C12  C11  C10  -160.91  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

