# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 08:22:18 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 5-cyclohexyl-2-hydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1C([O-])=O)C2CCCCC2
#
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
 KWB  KWB  5-cyclohexyl-2-hydroxybenzoate  ligand  31  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KWB
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
 KWB  C1    C  CR16   0  -0.310   0.1937  -1.6028   0.0413
 KWB  C2    C  CR16   0  -0.340  -1.0893  -2.1181   0.0616
 KWB  C3    C  CR6    0   0.332  -2.1946  -1.2616   0.0714
 KWB  C4    C  CR6    0  -0.259  -1.9806   0.1282   0.0589
 KWB  C5    C  CR16   0  -0.387  -0.6736   0.6112   0.0388
 KWB  C6    C  CR6    0   0.195   0.4326  -0.2251   0.0303
 KWB  C7    C  CH1    0  -0.332   1.8349   0.3293   0.0121
 KWB  C8    C  CH2    0  -0.409   2.6271  -0.0721   1.2614
 KWB  C9    C  CH2    0  -0.433   4.0444   0.4919   1.2438
 KWB  C10   C  CH2    0  -0.429   4.7903   0.0865  -0.0226
 KWB  C11   C  CH2    0  -0.432   4.0146   0.4917  -1.2711
 KWB  C12   C  CH2    0  -0.409   2.5971  -0.0723  -1.2558
 KWB  C13   C  C      0   0.486  -3.1545   1.0721   0.0681
 KWB  O14   O  O      0  -0.553  -2.9548   2.2899   0.0544
 KWB  O15   O  OC    -1  -0.633  -4.3014   0.5213   0.0896
 KWB  O16   O  OH1    0  -0.663  -3.4274  -1.7684   0.0928
 KWB  H1    H  HCR6   0   0.241   1.0277  -2.2958   0.0355
 KWB  H2    H  HCR6   0   0.246  -1.2469  -3.1903   0.0699
 KWB  H5    H  HCR6   0   0.235  -0.5271   1.6853   0.0296
 KWB  H7    H  HCH1   0   0.224   1.7557   1.4243   0.0125
 KWB  H8    H  HCH2   0   0.227   2.0979   0.2678   2.1557
 KWB  H8A   H  HCH2   0   0.210   2.6745  -1.1651   1.3260
 KWB  H9    H  HCH2   0   0.208   4.0012   1.5849   1.3068
 KWB  H9A   H  HCH2   0   0.225   4.5887   0.1541   2.1294
 KWB  H10   H  HCH2   0   0.225   5.7886   0.5309  -0.0346
 KWB  H10A  H  HCH2   0   0.207   4.9338  -0.9998  -0.0242
 KWB  H11   H  HCH2   0   0.208   3.9699   1.5846  -1.3330
 KWB  H11A  H  HCH2   0   0.225   4.5379   0.1541  -2.1693
 KWB  H12   H  HCH2   0   0.210   2.6424  -1.1652  -1.3228
 KWB  H12A  H  HCH2   0   0.227   2.0476   0.2695  -2.1370
 KWB  HO16  H  HOH1   0   0.457  -4.0210  -0.9328   0.0962

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
 KWB  C1   C2    aromatic  1.383  0.020  1.383
 KWB  C1   C6    aromatic  1.398  0.020  1.398
 KWB  C2   C3    aromatic  1.398  0.020  1.398
 KWB  C3   C4    aromatic  1.406  0.020  1.406
 KWB  C3   O16   single    1.333  0.020  1.333
 KWB  C4   C5    aromatic  1.394  0.020  1.394
 KWB  C4   C13   single    1.506  0.020  1.506
 KWB  C5   C6    aromatic  1.387  0.020  1.387
 KWB  C6   C7    single    1.508  0.020  1.508
 KWB  C7   C8    single    1.533  0.020  1.533
 KWB  C7   C12   single    1.533  0.020  1.533
 KWB  C8   C9    single    1.526  0.020  1.526
 KWB  C9   C10   single    1.525  0.020  1.525
 KWB  C10  C11   single    1.525  0.020  1.525
 KWB  C11  C12   single    1.526  0.020  1.526
 KWB  C13  O14   deloc     1.234  0.020  1.234
 KWB  C13  O15   deloc     1.272  0.020  1.272
 KWB  C1   H1    single    0.930  0.020  1.080
 KWB  C2   H2    single    0.930  0.020  1.080
 KWB  C5   H5    single    0.930  0.020  1.080
 KWB  C7   H7    single    0.970  0.020  1.090
 KWB  C8   H8    single    0.970  0.020  1.090
 KWB  C8   H8A   single    0.970  0.020  1.090
 KWB  C9   H9    single    0.970  0.020  1.090
 KWB  C9   H9A   single    0.970  0.020  1.090
 KWB  C10  H10   single    0.970  0.020  1.090
 KWB  C10  H10A  single    0.970  0.020  1.090
 KWB  C11  H11   single    0.970  0.020  1.090
 KWB  C11  H11A  single    0.970  0.020  1.090
 KWB  C12  H12   single    0.970  0.020  1.090
 KWB  C12  H12A  single    0.970  0.020  1.090
 KWB  O16  HO16  single    0.850  0.020  0.980

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
 KWB  H1    C1   C6   119.88  3.000
 KWB  H1    C1   C2   118.39  3.000
 KWB  C6    C1   C2   121.73  3.000
 KWB  H2    C2   C3   119.40  3.000
 KWB  H2    C2   C1   120.25  3.000
 KWB  C3    C2   C1   120.35  3.000
 KWB  O16   C3   C4   121.10  3.000
 KWB  O16   C3   C2   119.89  3.000
 KWB  C4    C3   C2   119.01  3.000
 KWB  C13   C4   C5   120.92  3.000
 KWB  C13   C4   C3   120.04  3.000
 KWB  C5    C4   C3   119.04  3.000
 KWB  H5    C5   C6   119.32  3.000
 KWB  H5    C5   C4   118.05  3.000
 KWB  C6    C5   C4   122.63  3.000
 KWB  C7    C6   C5   121.34  3.000
 KWB  C7    C6   C1   121.41  3.000
 KWB  C5    C6   C1   117.25  3.000
 KWB  H7    C7   C12  107.31  3.000
 KWB  H7    C7   C8   107.35  3.000
 KWB  C12   C7   C8   110.40  3.000
 KWB  H7    C7   C6   107.43  3.000
 KWB  C12   C7   C6   112.09  3.000
 KWB  C8    C7   C6   111.99  3.000
 KWB  H8A   C8   H8   106.42  3.000
 KWB  H8A   C8   C9   109.22  3.000
 KWB  H8    C8   C9   110.13  3.000
 KWB  H8A   C8   C7   109.37  3.000
 KWB  H8    C8   C7   109.58  3.000
 KWB  C9    C8   C7   111.96  3.000
 KWB  H9A   C9   H9   106.34  3.000
 KWB  H9A   C9   C10  110.31  3.000
 KWB  H9    C9   C10  109.41  3.000
 KWB  H9A   C9   C8   109.82  3.000
 KWB  H9    C9   C8   109.36  3.000
 KWB  C10   C9   C8   111.46  3.000
 KWB  H10A  C10  H10  106.47  3.000
 KWB  H10A  C10  C11  109.20  3.000
 KWB  H10   C10  C11  110.35  3.000
 KWB  H10A  C10  C9   109.20  3.000
 KWB  H10   C10  C9   110.36  3.000
 KWB  C11   C10  C9   111.14  3.000
 KWB  H11A  C11  H11  106.33  3.000
 KWB  H11A  C11  C12  109.81  3.000
 KWB  H11   C11  C12  109.35  3.000
 KWB  H11A  C11  C10  110.32  3.000
 KWB  H11   C11  C10  109.40  3.000
 KWB  C12   C11  C10  111.49  3.000
 KWB  H12A  C12  H12  106.45  3.000
 KWB  H12A  C12  C11  110.08  3.000
 KWB  H12   C12  C11  109.25  3.000
 KWB  H12A  C12  C7   109.56  3.000
 KWB  H12   C12  C7   109.41  3.000
 KWB  C11   C12  C7   111.93  3.000
 KWB  O15   C13  O14  124.97  3.000
 KWB  O15   C13  C4   115.54  3.000
 KWB  O14   C13  C4   119.48  3.000
 KWB  HO16  O16  C3   103.04  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
 KWB  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 KWB  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 KWB  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 KWB  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 KWB  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 KWB  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 KWB  CONST_07  C7   C6   C1   C2   180.00   0.0  0
 KWB  CONST_08  C7   C6   C5   C4   180.00   0.0  0
 KWB  CONST_09  O16  C3   C2   C1   180.00   0.0  0
 KWB  CONST_10  C13  C4   C3   C2   180.00   0.0  0
 KWB  CONST_11  O16  C3   C4   C5   180.00   0.0  0
 KWB  CONST_12  C13  C4   C5   C6   180.00   0.0  0
 KWB  CONST_13  H5   C5   C6   C1   180.00   0.0  0
 KWB  CONST_14  H1   C1   C2   C3   180.00   0.0  0
 KWB  CONST_15  H2   C2   C3   C4   180.00   0.0  0
 KWB  Var_01    C10  C9   C8   C7   -55.31  30.0  1
 KWB  Var_02    C10  C11  C12  C7    55.29  30.0  1
 KWB  Var_03    C11  C10  C9   C8    55.08  30.0  1
 KWB  Var_04    C12  C11  C10  C9   -55.09  30.0  1
 KWB  Var_05    O14  C13  C4   C3  -179.86  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 KWB  chir_01  C7  C6  C8  C12  negativ

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
 KWB  plan-1  C1   0.020
 KWB  plan-1  C2   0.020
 KWB  plan-1  C3   0.020
 KWB  plan-1  C4   0.020
 KWB  plan-1  C5   0.020
 KWB  plan-1  C6   0.020
 KWB  plan-1  C7   0.020
 KWB  plan-1  C13  0.020
 KWB  plan-1  O16  0.020
 KWB  plan-1  H1   0.020
 KWB  plan-1  H2   0.020
 KWB  plan-1  H5   0.020
 KWB  plan-2  C4   0.020
 KWB  plan-2  C13  0.020
 KWB  plan-2  O14  0.020
 KWB  plan-2  O15  0.020

