# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 14:04:44 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)c1cn(c2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4ccccc4Cl
#
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
 652  652  2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol  ligand  64  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_652
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
 652  C25  C   CH3   0  -0.790   6.2630   3.1450   0.4266
 652  S1   S   S     0   1.216   6.0723   1.8282   1.6055
 652  O2   O   OS    0  -0.667   7.3998   1.4236   2.0631
 652  O3   O   OS    0  -0.667   5.0804   2.2376   2.5975
 652  C24  C   CR6   0  -0.185   5.3910   0.4993   0.6431
 652  C26  C   CR16  0  -0.295   4.0144   0.3675   0.5542
 652  C23  C   CR16  0  -0.244   6.2544  -0.3673  -0.0121
 652  C22  C   CR16  0  -0.227   5.7100  -1.3848  -0.7801
 652  C21  C   CR16  0  -0.288   4.3346  -1.5262  -0.8820
 652  C20  C   CR6   0   0.105   3.4684  -0.6558  -0.2186
 652  C19  C   CR6   0   0.094   2.0055  -0.8157  -0.3271
 652  C28  C   CR16  0  -0.311   1.4186  -1.1855  -1.5376
 652  C27  C   CR16  0  -0.234   0.0466  -1.3265  -1.6459
 652  C18  C   CR16  0  -0.313   1.1790  -0.6086   0.7762
 652  C17  C   CR16  0  -0.229  -0.1946  -0.7602   0.6775
 652  C16  C   CR6   0   0.256  -0.7632  -1.1037  -0.5399
 652  N2   N   NR5   0  -0.551  -2.1668  -1.2659  -0.6749
 652  C15  C   CR15  0  -0.130  -2.7621  -2.4831  -0.9036
 652  C11  C   CR5   0   0.137  -4.0928  -2.2311  -1.0472
 652  C12  C   CT    0   0.123  -5.2250  -3.1895  -1.3015
 652  C13  C   CH3   0  -0.659  -5.9529  -2.8021  -2.5846
 652  C14  C   CH3   0  -0.688  -4.7098  -4.6230  -1.4010
 652  O1   O   OH1   0  -0.669  -6.1875  -3.0840  -0.2603
 652  N1   N   N     0  -0.445  -4.3145  -0.8876  -0.9155
 652  C10  C   CR5   0   0.446  -3.1584  -0.3241  -0.6970
 652  C7   C   CT    0  -0.226  -2.9445   1.1626  -0.5179
 652  C8   C   CH3   0  -0.678  -1.8430   1.6021  -1.5098
 652  C9   C   CH3   0  -0.624  -4.2462   1.8900  -0.8887
 652  C6   C   CR6   0   0.245  -2.6618   1.4615   0.9631
 652  C4   C   CR16  0  -0.315  -3.1065   0.5498   1.9280
 652  C3   C   CR16  0  -0.229  -2.9125   0.7332   3.2862
 652  C2   C   CR16  0  -0.278  -2.2566   1.8660   3.7406
 652  C1   C   CR16  0  -0.196  -1.8409   2.8130   2.8230
 652  C5   C   CR6   0  -0.139  -2.0587   2.6181   1.4632
 652  CL1  CL  CL    0  -0.127  -1.5721   3.9440   0.4448
 652  H1   H   HCH3  0   0.297   6.9141   2.8168  -0.3803
 652  H2   H   HCH3  0   0.297   5.2876   3.4254   0.0364
 652  H3   H   HCH3  0   0.312   6.7130   3.9873   0.9511
 652  H4   H   HCR6  0   0.285   3.3643   1.0648   1.0672
 652  H5   H   HCR6  0   0.287   7.3274  -0.2602   0.0717
 652  H6   H   HCR6  0   0.277   6.3618  -2.0784  -1.2935
 652  H7   H   HCR6  0   0.272   3.9310  -2.3409  -1.4697
 652  H8   H   HCR6  0   0.267   2.0327  -1.3387  -2.4157
 652  H9   H   HCR6  0   0.275  -0.3971  -1.5939  -2.5962
 652  H10  H   HCR6  0   0.266   1.6080  -0.3555   1.7372
 652  H11  H   HCR6  0   0.281  -0.8152  -0.6218   1.5511
 652  H12  H   HCR5  0   0.294  -2.1806  -3.3898  -0.9366
 652  H13  H   HCH3  0   0.227  -5.2766  -2.8576  -3.4374
 652  H14  H   HCH3  0   0.231  -6.7894  -3.4778  -2.7724
 652  H15  H   HCH3  0   0.236  -6.3357  -1.7829  -2.5258
 652  H16  H   HCH3  0   0.228  -3.9918  -4.7372  -2.2138
 652  H17  H   HCH3  0   0.232  -4.2201  -4.9373  -0.4765
 652  H18  H   HCH3  0   0.242  -5.5385  -5.3065  -1.5907
 652  H19  H   HOH1  0   0.441  -5.7531  -3.3007   0.5716
 652  H20  H   HCH3  0   0.247  -1.9165   1.0043  -2.4197
 652  H21  H   HCH3  0   0.252  -1.9681   2.6392  -1.8066
 652  H22  H   HCH3  0   0.245  -0.8351   1.4831  -1.1163
 652  H23  H   HCH3  0   0.238  -5.0852   1.5563  -0.2808
 652  H24  H   HCH3  0   0.231  -4.1155   2.9612  -0.7362
 652  H25  H   HCH3  0   0.237  -4.4975   1.7248  -1.9367
 652  H26  H   HCR6  0   0.277  -3.6221  -0.3466   1.6098
 652  H27  H   HCR6  0   0.263  -3.2712  -0.0129   3.9827
 652  H28  H   HCR6  0   0.267  -2.0816   2.0251   4.7961
 652  H29  H   HCR6  0   0.279  -1.3536   3.7180   3.1598

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
 652  O1   C12  single    1.422  0.020  1.422
 652  C14  C12  single    1.527  0.020  1.527
 652  C12  C13  single    1.525  0.020  1.525
 652  C12  C11  single    1.505  0.020  1.505
 652  C15  C11  aromatic  1.362  0.020  1.362
 652  C15  N2   aromatic  1.374  0.020  1.374
 652  C11  N1   aromatic  1.368  0.020  1.368
 652  O3   S1   double    1.461  0.020  1.461
 652  C25  S1   single    1.778  0.020  1.778
 652  N2   C16  single    1.419  0.020  1.419
 652  N2   C10  aromatic  1.368  0.020  1.368
 652  N1   C10  aromatic  1.305  0.020  1.305
 652  C17  C16  aromatic  1.387  0.020  1.387
 652  C17  C18  aromatic  1.386  0.020  1.386
 652  C16  C27  aromatic  1.389  0.020  1.389
 652  C10  C7   single    1.513  0.020  1.513
 652  S1   O2   double    1.461  0.020  1.461
 652  S1   C24  single    1.777  0.020  1.777
 652  C18  C19  aromatic  1.394  0.020  1.394
 652  C27  C28  aromatic  1.384  0.020  1.384
 652  C26  C24  aromatic  1.386  0.020  1.386
 652  C26  C20  aromatic  1.394  0.020  1.394
 652  C19  C28  aromatic  1.395  0.020  1.395
 652  C19  C20  single    1.476  0.020  1.476
 652  C24  C23  aromatic  1.388  0.020  1.388
 652  C20  C21  aromatic  1.396  0.020  1.396
 652  CL1  C5   single    1.741  0.020  1.741
 652  C7   C8   single    1.546  0.020  1.546
 652  C7   C9   single    1.537  0.020  1.537
 652  C7   C6   single    1.537  0.020  1.537
 652  C23  C22  aromatic  1.386  0.020  1.386
 652  C6   C5   aromatic  1.397  0.020  1.397
 652  C6   C4   aromatic  1.400  0.020  1.400
 652  C5   C1   aromatic  1.391  0.020  1.391
 652  C21  C22  aromatic  1.386  0.020  1.386
 652  C4   C3   aromatic  1.384  0.020  1.384
 652  C1   C2   aromatic  1.383  0.020  1.383
 652  C3   C2   aromatic  1.386  0.020  1.386
 652  C25  H1   single    0.970  0.020  1.090
 652  C25  H2   single    0.970  0.020  1.090
 652  C25  H3   single    0.970  0.020  1.090
 652  C26  H4   single    0.930  0.020  1.080
 652  C23  H5   single    0.930  0.020  1.080
 652  C22  H6   single    0.930  0.020  1.080
 652  C21  H7   single    0.930  0.020  1.080
 652  C28  H8   single    0.930  0.020  1.080
 652  C27  H9   single    0.930  0.020  1.080
 652  C18  H10  single    0.930  0.020  1.080
 652  C17  H11  single    0.930  0.020  1.080
 652  C15  H12  single    0.930  0.020  1.080
 652  C13  H13  single    0.970  0.020  1.090
 652  C13  H14  single    0.970  0.020  1.090
 652  C13  H15  single    0.970  0.020  1.090
 652  C14  H16  single    0.970  0.020  1.090
 652  C14  H17  single    0.970  0.020  1.090
 652  C14  H18  single    0.970  0.020  1.090
 652  O1   H19  single    0.850  0.020  0.980
 652  C8   H20  single    0.970  0.020  1.090
 652  C8   H21  single    0.970  0.020  1.090
 652  C8   H22  single    0.970  0.020  1.090
 652  C9   H23  single    0.970  0.020  1.090
 652  C9   H24  single    0.970  0.020  1.090
 652  C9   H25  single    0.970  0.020  1.090
 652  C4   H26  single    0.930  0.020  1.080
 652  C3   H27  single    0.930  0.020  1.080
 652  C2   H28  single    0.930  0.020  1.080
 652  C1   H29  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
 652  H3   C25  H2   110.11  3.000
 652  H3   C25  H1   110.07  3.000
 652  H2   C25  H1   110.40  3.000
 652  H3   C25  S1   107.33  3.000
 652  H2   C25  S1   109.43  3.000
 652  H1   C25  S1   109.44  3.000
 652  C24  S1   O3   108.48  3.000
 652  C24  S1   O2   108.11  3.000
 652  O3   S1   O2   118.79  3.000
 652  C24  S1   C25  103.65  3.000
 652  O2   S1   C25  108.38  3.000
 652  O3   S1   C25  108.39  3.000
 652  C23  C24  C26  121.89  3.000
 652  C23  C24  S1   118.97  3.000
 652  C26  C24  S1   119.13  3.000
 652  H4   C26  C20  120.03  3.000
 652  H4   C26  C24  120.32  3.000
 652  C20  C26  C24  119.64  3.000
 652  H5   C23  C22  120.35  3.000
 652  H5   C23  C24  121.25  3.000
 652  C22  C23  C24  118.40  3.000
 652  H6   C22  C21  119.84  3.000
 652  H6   C22  C23  119.81  3.000
 652  C21  C22  C23  120.34  3.000
 652  H7   C21  C20  119.73  3.000
 652  H7   C21  C22  119.11  3.000
 652  C20  C21  C22  121.14  3.000
 652  C19  C20  C21  120.85  3.000
 652  C21  C20  C26  118.57  3.000
 652  C19  C20  C26  120.58  3.000
 652  C18  C19  C28  118.47  3.000
 652  C28  C19  C20  120.63  3.000
 652  C18  C19  C20  120.90  3.000
 652  H8   C28  C27  118.99  3.000
 652  H8   C28  C19  120.18  3.000
 652  C27  C28  C19  120.80  3.000
 652  H9   C27  C16  119.99  3.000
 652  H9   C27  C28  120.03  3.000
 652  C16  C27  C28  119.97  3.000
 652  H10  C18  C17  118.80  3.000
 652  H10  C18  C19  120.16  3.000
 652  C17  C18  C19  121.01  3.000
 652  H11  C17  C16  120.40  3.000
 652  H11  C17  C18  119.86  3.000
 652  C16  C17  C18  119.74  3.000
 652  N2   C16  C17  121.14  3.000
 652  C17  C16  C27  119.99  3.000
 652  N2   C16  C27  118.86  3.000
 652  C10  N2   C15  107.05  3.000
 652  C10  N2   C16  129.78  3.000
 652  C15  N2   C16  123.05  3.000
 652  H12  C15  C11  132.82  3.000
 652  H12  C15  N2   121.10  3.000
 652  C11  C15  N2   106.08  3.000
 652  N1   C11  C12  121.31  3.000
 652  N1   C11  C15  109.26  3.000
 652  C12  C11  C15  129.42  3.000
 652  O1   C12  C14  110.23  3.000
 652  C14  C12  C13  110.17  3.000
 652  O1   C12  C13  105.92  3.000
 652  C13  C12  C11  109.84  3.000
 652  C14  C12  C11  110.80  3.000
 652  O1   C12  C11  109.77  3.000
 652  H15  C13  H14  108.59  3.000
 652  H15  C13  H13  107.92  3.000
 652  H14  C13  H13  108.02  3.000
 652  H15  C13  C12  111.08  3.000
 652  H14  C13  C12  110.68  3.000
 652  H13  C13  C12  110.44  3.000
 652  H18  C14  H17  107.91  3.000
 652  H18  C14  H16  107.76  3.000
 652  H17  C14  H16  107.79  3.000
 652  H18  C14  C12  110.08  3.000
 652  H17  C14  C12  111.49  3.000
 652  H16  C14  C12  111.66  3.000
 652  H19  O1   C12  108.09  3.000
 652  C10  N1   C11  107.26  3.000
 652  C7   C10  N1   124.73  3.000
 652  C7   C10  N2   124.91  3.000
 652  N1   C10  N2   110.35  3.000
 652  C6   C7   C9   107.23  3.000
 652  C6   C7   C8   115.59  3.000
 652  C9   C7   C8   108.31  3.000
 652  C6   C7   C10  109.34  3.000
 652  C9   C7   C10  108.47  3.000
 652  C8   C7   C10  107.71  3.000
 652  H22  C8   H21  108.05  3.000
 652  H22  C8   H20  107.70  3.000
 652  H21  C8   H20  106.71  3.000
 652  H22  C8   C7   113.37  3.000
 652  H21  C8   C7   111.39  3.000
 652  H20  C8   C7   109.35  3.000
 652  H25  C9   H24  108.13  3.000
 652  H25  C9   H23  108.22  3.000
 652  H24  C9   H23  108.40  3.000
 652  H25  C9   C7   110.83  3.000
 652  H24  C9   C7   109.26  3.000
 652  H23  C9   C7   111.90  3.000
 652  C5   C6   C4   115.44  3.000
 652  C4   C6   C7   118.62  3.000
 652  C5   C6   C7   125.82  3.000
 652  H26  C4   C3   117.72  3.000
 652  H26  C4   C6   119.22  3.000
 652  C3   C4   C6   123.06  3.000
 652  H27  C3   C2   120.64  3.000
 652  H27  C3   C4   119.60  3.000
 652  C2   C3   C4   119.76  3.000
 652  H28  C2   C1   119.88  3.000
 652  H28  C2   C3   121.12  3.000
 652  C1   C2   C3   118.99  3.000
 652  H29  C1   C5   119.49  3.000
 652  H29  C1   C2   120.12  3.000
 652  C5   C1   C2   120.39  3.000
 652  CL1  C5   C1   114.92  3.000
 652  C1   C5   C6   122.25  3.000
 652  CL1  C5   C6   122.80  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
 652  CONST_01  C19  C20  C26  C24  180.00   0.0  0
 652  CONST_02  C21  C20  C26  C24    0.00   0.0  0
 652  CONST_03  C21  C22  C23  C24    0.00   0.0  0
 652  CONST_04  C22  C23  C24  C26    0.00   0.0  0
 652  CONST_07  C22  C21  C20  C26    0.00   0.0  0
 652  CONST_08  C20  C26  C24  C23    0.00   0.0  0
 652  CONST_09  C20  C21  C22  C23    0.00   0.0  0
 652  CONST_10  C19  C20  C21  C22  180.00   0.0  0
 652  CONST_13  C17  C18  C19  C20  180.00   0.0  0
 652  CONST_14  C27  C28  C19  C20  180.00   0.0  0
 652  CONST_15  C16  C17  C18  C19    0.00   0.0  0
 652  CONST_16  C16  C27  C28  C19    0.00   0.0  0
 652  CONST_17  N2   C16  C27  C28  180.00   0.0  0
 652  CONST_18  C17  C16  C27  C28    0.00   0.0  0
 652  CONST_19  C17  C18  C19  C28    0.00   0.0  0
 652  CONST_22  C18  C17  C16  C27    0.00   0.0  0
 652  CONST_23  C18  C19  C28  C27    0.00   0.0  0
 652  CONST_24  N2   C16  C17  C18  180.00   0.0  0
 652  CONST_27  C11  C15  N2   C16  180.00   0.0  0
 652  CONST_28  N1   C10  N2   C16  180.00   0.0  0
 652  CONST_29  N1   C11  C15  N2     0.00   0.0  0
 652  CONST_30  C11  N1   C10  N2     0.00   0.0  0
 652  CONST_31  C10  N1   C11  C15    0.00   0.0  0
 652  CONST_32  N1   C10  N2   C15    0.00   0.0  0
 652  CONST_33  C10  N2   C15  C11    0.00   0.0  0
 652  CONST_34  C2   C1   C5   C6     0.00   0.0  0
 652  CONST_35  C2   C3   C4   C6     0.00   0.0  0
 652  CONST_36  C1   C5   C6   C4     0.00   0.0  0
 652  CONST_37  C1   C2   C3   C4     0.00   0.0  0
 652  CONST_38  C5   C6   C4   C3     0.00   0.0  0
 652  CONST_39  C5   C1   C2   C3     0.00   0.0  0
 652  CONST_40  C20  C26  C24  S1   180.00   0.0  0
 652  CONST_41  C22  C23  C24  S1   180.00   0.0  0
 652  CONST_42  C7   C10  N2   C16    0.00   0.0  0
 652  CONST_43  C12  C11  C15  N2   180.00   0.0  0
 652  CONST_44  C7   C10  N2   C15  180.00   0.0  0
 652  CONST_45  C7   C10  N1   C11  180.00   0.0  0
 652  CONST_46  C10  N1   C11  C12  180.00   0.0  0
 652  CONST_47  C1   C5   C6   C7   180.00   0.0  0
 652  CONST_48  C3   C4   C6   C7   180.00   0.0  0
 652  CONST_49  CL1  C5   C6   C4   180.00   0.0  0
 652  CONST_50  CL1  C5   C1   C2   180.00   0.0  0
 652  CONST_51  H6   C22  C23  C24  180.00   0.0  0
 652  CONST_52  H5   C23  C24  C26  180.00   0.0  0
 652  CONST_53  H7   C21  C20  C26  180.00   0.0  0
 652  CONST_54  H4   C26  C24  C23  180.00   0.0  0
 652  CONST_55  H10  C18  C19  C20    0.00   0.0  0
 652  CONST_56  H8   C28  C19  C20    0.00   0.0  0
 652  CONST_57  H11  C17  C18  C19  180.00   0.0  0
 652  CONST_58  H9   C27  C28  C19  180.00   0.0  0
 652  CONST_59  H12  C15  N2   C16    0.00   0.0  0
 652  CONST_60  H29  C1   C5   C6   180.00   0.0  0
 652  CONST_61  H27  C3   C4   C6   180.00   0.0  0
 652  CONST_62  H28  C2   C3   C4   180.00   0.0  0
 652  CONST_63  H26  C4   C3   C2   180.00   0.0  0
 652  Var_01    C6   C7   C10  N2   -74.67  30.0  2
 652  Var_02    C5   C6   C7   C10  160.99  30.0  2
 652  Var_03    C26  C24  S1   C25  -91.32  30.0  2
 652  Var_04    O1   C12  C11  C15  121.80  30.0  2
 652  Var_05    H1   C25  S1   C24  -58.66  30.0  3
 652  Var_06    H16  C14  C12  C11  -60.05  30.0  3
 652  Var_07    H13  C13  C12  C11   61.49  30.0  3
 652  Var_08    H20  C8   C7   C10   33.74  30.0  3
 652  Var_09    H23  C9   C7   C10   58.30  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
 652  plan-1  C16  0.020
 652  plan-1  N2   0.020
 652  plan-1  C15  0.020
 652  plan-1  C11  0.020
 652  plan-1  C12  0.020
 652  plan-1  N1   0.020
 652  plan-1  C10  0.020
 652  plan-1  C7   0.020
 652  plan-1  H12  0.020
 652  plan-2  S1   0.020
 652  plan-2  C24  0.020
 652  plan-2  C26  0.020
 652  plan-2  C23  0.020
 652  plan-2  C22  0.020
 652  plan-2  C21  0.020
 652  plan-2  C20  0.020
 652  plan-2  C19  0.020
 652  plan-2  H4   0.020
 652  plan-2  H5   0.020
 652  plan-2  H6   0.020
 652  plan-2  H7   0.020
 652  plan-3  C20  0.020
 652  plan-3  C19  0.020
 652  plan-3  C28  0.020
 652  plan-3  C27  0.020
 652  plan-3  C18  0.020
 652  plan-3  C17  0.020
 652  plan-3  C16  0.020
 652  plan-3  N2   0.020
 652  plan-3  H8   0.020
 652  plan-3  H9   0.020
 652  plan-3  H10  0.020
 652  plan-3  H11  0.020
 652  plan-4  C7   0.020
 652  plan-4  C6   0.020
 652  plan-4  C4   0.020
 652  plan-4  C3   0.020
 652  plan-4  C2   0.020
 652  plan-4  C1   0.020
 652  plan-4  C5   0.020
 652  plan-4  CL1  0.020
 652  plan-4  H26  0.020
 652  plan-4  H27  0.020
 652  plan-4  H28  0.020
 652  plan-4  H29  0.020

