# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:55:19 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccccc1C(=O)Nc2ccc(cc2)c3cc[nH]n3
#
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
 67W  67W  '(2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid'  ligand  39  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_67W
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
 67W  N1   N  NR15  0  -0.415   7.1219  -0.5206   0.1956
 67W  C4   C  CR16  0  -0.235  -5.4231  -1.9386  -0.0143
 67W  C5   C  CR16  0  -0.257  -4.3518  -2.5991  -0.5947
 67W  C6   C  CR16  0  -0.275  -3.1059  -1.9915  -0.6169
 67W  C7   C  CR6   0  -0.074  -2.9234  -0.7215  -0.0731
 67W  C8   C  C     0   0.503  -1.5877  -0.0583  -0.1703
 67W  C10  C  CR16  0  -0.292   1.3844   0.5856  -0.4407
 67W  C13  C  CR16  0  -0.282   3.0607  -1.4317   0.4693
 67W  C15  C  CR5   0   0.272   5.0795  -0.0587  -0.0417
 67W  C17  C  CR15  0   0.026   7.1228   0.7310  -0.2890
 67W  O2   O  O     0  -0.452  -1.4787   1.1188  -0.4700
 67W  C3   C  CR16  0  -0.306  -5.2429  -0.6751   0.5308
 67W  C2   C  CR6   0   0.160  -4.0053  -0.0437   0.5020
 67W  C1   C  CH2   0  -0.703  -3.8667   1.3240   1.1065
 67W  C    C  C     0   0.572  -3.9313   2.4150   0.0683
 67W  O1   O  O     0  -0.443  -4.4702   2.3065  -1.0035
 67W  O    O  OH1   0  -0.593  -3.3886   3.5447   0.5042
 67W  C9   C  CR6   0   0.366   0.8305  -0.6001   0.0416
 67W  C14  C  CR16  0  -0.335   1.6917  -1.6035   0.4945
 67W  C12  C  CR6   0   0.061   3.6284  -0.2494  -0.0102
 67W  C11  C  CR16  0  -0.326   2.7621   0.7427  -0.4611
 67W  N2   N  N     0  -0.302   5.9051  -1.0182   0.3531
 67W  C16  C  CR15  0  -0.533   5.8051   1.0781  -0.4607
 67W  H1   H  HNR5  0   0.422   7.9257  -1.0802   0.4317
 67W  H3   H  HCR6  0   0.266  -4.4828  -3.5801  -1.0311
 67W  H4   H  HCR6  0   0.271  -2.2775  -2.5061  -1.0878
 67W  H5   H  HCR6  0   0.282   0.7636   1.3881  -0.8023
 67W  H6   H  HCR6  0   0.255   3.6950  -2.2309   0.8294
 67W  H7   H  HCR5  0   0.294   8.0360   1.2722  -0.4727
 67W  H8   H  HCR6  0   0.262  -6.0817  -0.1681   0.9918
 67W  H9   H  HCH2  0   0.311  -4.6991   1.4967   1.7965
 67W  H10  H  HCH2  0   0.292  -2.9606   1.4236   1.7045
 67W  H11  H  HOH1  0   0.479  -3.4985   4.2403  -0.1613
 67W  H13  H  HCR6  0   0.272   1.2824  -2.5331   0.8725
 67W  H14  H  HCR6  0   0.250   3.1567   1.6741  -0.8470
 67W  H15  H  HCR5  0   0.263   5.4289   2.0160  -0.8329
 67W  N    N  NH1   0  -0.743  -0.5386  -0.8752   0.0970
 67W  H2   H  HCR6  0   0.265  -6.4001  -2.4031   0.0137
 67W  H12  H  HNH1  0   0.424  -0.7692  -1.7957   0.4400

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
 67W  O1   C    double    1.205  0.020  1.205
 67W  C    C1   single    1.507  0.020  1.507
 67W  C    O    single    1.327  0.020  1.327
 67W  C1   C2   single    1.502  0.020  1.502
 67W  O2   C8   double    1.220  0.020  1.220
 67W  C2   C3   aromatic  1.390  0.020  1.390
 67W  C2   C7   aromatic  1.400  0.020  1.400
 67W  C3   C4   aromatic  1.388  0.020  1.388
 67W  C8   C7   single    1.494  0.020  1.494
 67W  C8   N    single    1.356  0.020  1.356
 67W  C10  C11  aromatic  1.387  0.020  1.387
 67W  C10  C9   aromatic  1.395  0.020  1.395
 67W  C7   C6   aromatic  1.393  0.020  1.393
 67W  N2   N1   aromatic  1.324  0.020  1.324
 67W  N2   C15  aromatic  1.326  0.020  1.326
 67W  C11  C12  aromatic  1.392  0.020  1.392
 67W  C4   C5   aromatic  1.386  0.020  1.386
 67W  N1   C17  aromatic  1.342  0.020  1.342
 67W  N    C9   single    1.398  0.020  1.398
 67W  C9   C14  aromatic  1.398  0.020  1.398
 67W  C12  C15  single    1.464  0.020  1.464
 67W  C12  C13  aromatic  1.396  0.020  1.396
 67W  C15  C16  aromatic  1.412  0.020  1.412
 67W  C6   C5   aromatic  1.386  0.020  1.386
 67W  C17  C16  aromatic  1.373  0.020  1.373
 67W  C14  C13  aromatic  1.380  0.020  1.380
 67W  N1   H1   single    0.860  0.020  1.020
 67W  C4   H2   single    0.930  0.020  1.080
 67W  C5   H3   single    0.930  0.020  1.080
 67W  C6   H4   single    0.930  0.020  1.080
 67W  C10  H5   single    0.930  0.020  1.080
 67W  C13  H6   single    0.930  0.020  1.080
 67W  C17  H7   single    0.930  0.020  1.080
 67W  C3   H8   single    0.930  0.020  1.080
 67W  C1   H9   single    0.970  0.020  1.090
 67W  C1   H10  single    0.970  0.020  1.090
 67W  O    H11  single    0.850  0.020  0.980
 67W  N    H12  single    0.860  0.020  1.020
 67W  C14  H13  single    0.930  0.020  1.080
 67W  C11  H14  single    0.930  0.020  1.080
 67W  C16  H15  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
 67W  H1   N1   N2   119.78  3.000
 67W  H1   N1   C17  127.02  3.000
 67W  N2   N1   C17  113.20  3.000
 67W  H2   C4   C3   119.86  3.000
 67W  H2   C4   C5   120.28  3.000
 67W  C3   C4   C5   119.86  3.000
 67W  H3   C5   C6   120.00  3.000
 67W  H3   C5   C4   120.50  3.000
 67W  C6   C5   C4   119.50  3.000
 67W  H4   C6   C7   120.17  3.000
 67W  H4   C6   C5   119.08  3.000
 67W  C7   C6   C5   120.73  3.000
 67W  C2   C7   C8   120.16  3.000
 67W  C8   C7   C6   119.74  3.000
 67W  C2   C7   C6   120.01  3.000
 67W  N    C8   O2   124.10  3.000
 67W  N    C8   C7   114.28  3.000
 67W  O2   C8   C7   121.62  3.000
 67W  H5   C10  C11  118.90  3.000
 67W  H5   C10  C9   121.37  3.000
 67W  C11  C10  C9   119.73  3.000
 67W  H6   C13  C12  120.09  3.000
 67W  H6   C13  C14  118.91  3.000
 67W  C12  C13  C14  121.00  3.000
 67W  C16  C15  N2   110.54  3.000
 67W  C16  C15  C12  128.35  3.000
 67W  N2   C15  C12  121.10  3.000
 67W  H7   C17  C16  131.68  3.000
 67W  H7   C17  N1   122.04  3.000
 67W  C16  C17  N1   106.27  3.000
 67W  H8   C3   C2   119.07  3.000
 67W  H8   C3   C4   119.52  3.000
 67W  C2   C3   C4   121.41  3.000
 67W  C1   C2   C3   119.19  3.000
 67W  C3   C2   C7   118.47  3.000
 67W  C1   C2   C7   122.33  3.000
 67W  H10  C1   H9   105.78  3.000
 67W  H10  C1   C    110.32  3.000
 67W  H9   C1   C    106.70  3.000
 67W  H10  C1   C2   112.38  3.000
 67W  H9   C1   C2   109.09  3.000
 67W  C    C1   C2   112.20  3.000
 67W  O    C    O1   123.50  3.000
 67W  O    C    C1   111.86  3.000
 67W  O1   C    C1   124.53  3.000
 67W  H11  O    C    109.83  3.000
 67W  C14  C9   N    116.71  3.000
 67W  C14  C9   C10  118.53  3.000
 67W  N    C9   C10  124.76  3.000
 67W  H13  C14  C9   119.74  3.000
 67W  H13  C14  C13  119.20  3.000
 67W  C9   C14  C13  121.06  3.000
 67W  C11  C12  C15  121.14  3.000
 67W  C15  C12  C13  121.37  3.000
 67W  C11  C12  C13  117.49  3.000
 67W  H14  C11  C12  120.11  3.000
 67W  H14  C11  C10  117.70  3.000
 67W  C12  C11  C10  122.19  3.000
 67W  C15  N2   N1   105.36  3.000
 67W  H15  C16  C17  126.76  3.000
 67W  H15  C16  C15  128.62  3.000
 67W  C17  C16  C15  104.62  3.000
 67W  H12  N    C9   114.64  3.000
 67W  H12  N    C8   116.09  3.000
 67W  C9   N    C8   129.15  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
 67W  CONST_01  C12  C15  N2   N1   180.00   0.0  0
 67W  CONST_02  C16  C15  N2   N1     0.00   0.0  0
 67W  CONST_03  C15  C16  C17  N1     0.00   0.0  0
 67W  CONST_04  C7   C2   C3   C4     0.00   0.0  0
 67W  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 67W  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 67W  CONST_07  C2   C7   C6   C5     0.00   0.0  0
 67W  CONST_08  C3   C2   C7   C6     0.00   0.0  0
 67W  CONST_09  C3   C4   C5   C6     0.00   0.0  0
 67W  CONST_10  C15  C12  C11  C10  180.00   0.0  0
 67W  CONST_11  C13  C12  C11  C10    0.00   0.0  0
 67W  CONST_12  C13  C14  C9   C10    0.00   0.0  0
 67W  CONST_13  N2   C15  C12  C13    0.00   0.0  0
 67W  CONST_14  C16  C15  C12  C13  180.00   0.0  0
 67W  CONST_15  C17  N1   N2   C15    0.00   0.0  0
 67W  CONST_16  C14  C13  C12  C15  180.00   0.0  0
 67W  CONST_17  N2   C15  C16  C17    0.00   0.0  0
 67W  CONST_18  C12  C15  C16  C17  180.00   0.0  0
 67W  CONST_19  C12  C11  C10  C9     0.00   0.0  0
 67W  CONST_20  C12  C13  C14  C9     0.00   0.0  0
 67W  CONST_21  C11  C10  C9   C14    0.00   0.0  0
 67W  CONST_22  C11  C12  C13  C14    0.00   0.0  0
 67W  CONST_23  N2   C15  C12  C11  180.00   0.0  0
 67W  CONST_24  C16  C15  C12  C11    0.00   0.0  0
 67W  CONST_25  C16  C17  N1   N2     0.00   0.0  0
 67W  CONST_26  C1   C2   C3   C4   180.00   0.0  0
 67W  CONST_27  C8   C7   C6   C5   180.00   0.0  0
 67W  CONST_28  C1   C2   C7   C6   180.00   0.0  0
 67W  CONST_29  C3   C2   C7   C8   180.00   0.0  0
 67W  CONST_30  N    C9   C14  C13  180.00   0.0  0
 67W  CONST_31  C11  C10  C9   N    180.00   0.0  0
 67W  CONST_32  H15  C16  C17  N1   180.00   0.0  0
 67W  CONST_33  H4   C6   C5   C4   180.00   0.0  0
 67W  CONST_34  H8   C3   C4   C5   180.00   0.0  0
 67W  CONST_35  H2   C4   C5   C6   180.00   0.0  0
 67W  CONST_36  H3   C5   C6   C7   180.00   0.0  0
 67W  CONST_37  H13  C14  C9   C10  180.00   0.0  0
 67W  CONST_38  H14  C11  C12  C13  180.00   0.0  0
 67W  CONST_39  H1   N1   N2   C15  180.00   0.0  0
 67W  CONST_40  H6   C13  C12  C15    0.00   0.0  0
 67W  CONST_41  H7   C17  C16  C15  180.00   0.0  0
 67W  CONST_42  H5   C10  C9   C14  180.00   0.0  0
 67W  CONST_43  C9   N    C8   C7   180.00   0.0  0
 67W  CONST_44  C10  C9   N    C8     0.00   0.0  0
 67W  CONST_45  C14  C9   N    C8   180.00   0.0  0
 67W  CONST_46  H12  N    C9   C10  180.00   0.0  0
 67W  CONST_47  C9   N    C8   O2     0.00   0.0  0
 67W  CONST_48  H11  O    C    C1   180.00   0.0  0
 67W  Var_01    O2   C8   C7   C6   136.39  30.0  2
 67W  Var_02    C    C1   C2   C7    82.54  30.0  2
 67W  Var_03    O1   C    C1   C2    24.19  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
 67W  plan-1  N1   0.020
 67W  plan-1  C15  0.020
 67W  plan-1  C17  0.020
 67W  plan-1  C12  0.020
 67W  plan-1  N2   0.020
 67W  plan-1  C16  0.020
 67W  plan-1  H1   0.020
 67W  plan-1  H7   0.020
 67W  plan-1  H15  0.020
 67W  plan-2  C10  0.020
 67W  plan-2  C13  0.020
 67W  plan-2  C15  0.020
 67W  plan-2  C9   0.020
 67W  plan-2  C14  0.020
 67W  plan-2  C12  0.020
 67W  plan-2  C11  0.020
 67W  plan-2  H5   0.020
 67W  plan-2  H6   0.020
 67W  plan-2  H13  0.020
 67W  plan-2  H14  0.020
 67W  plan-2  N    0.020
 67W  plan-3  C4   0.020
 67W  plan-3  C5   0.020
 67W  plan-3  C6   0.020
 67W  plan-3  C7   0.020
 67W  plan-3  C8   0.020
 67W  plan-3  C3   0.020
 67W  plan-3  C2   0.020
 67W  plan-3  C1   0.020
 67W  plan-3  H3   0.020
 67W  plan-3  H4   0.020
 67W  plan-3  H8   0.020
 67W  plan-3  H2   0.020
 67W  plan-4  C7   0.020
 67W  plan-4  C8   0.020
 67W  plan-4  O2   0.020
 67W  plan-4  C9   0.020
 67W  plan-4  N    0.020
 67W  plan-4  H12  0.020
 67W  plan-5  C1   0.020
 67W  plan-5  C    0.020
 67W  plan-5  O1   0.020
 67W  plan-5  O    0.020
 67W  plan-5  H11  0.020

