# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:30:00 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)c2nc(C(O)=O)c(n2c3cc(Cl)ccc3C)c4cccc(Cl)c4
#
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
 2V8  2V8  '1-(5-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(3-methylphenyl)-1H-imidazole-4-carboxylic acid'  ligand  48  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2V8
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
 2V8  CL1  CL  CL    0  -0.120  -1.2240   4.0874  -1.9014
 2V8  C2   C   CR6   0  -0.065  -0.6148   3.0550  -0.6537
 2V8  C3   C   CR16  0  -0.182  -0.3661   1.7251  -0.9349
 2V8  C5   C   CR6   0   0.184   0.1225   0.9076   0.0738
 2V8  C6   C   CR6   0   0.134   0.3580   1.3772   1.3638
 2V8  C7   C   CR16  0  -0.318   0.1015   2.7261   1.6010
 2V8  C9   C   CR16  0  -0.184  -0.3787   3.5678   0.6121
 2V8  C11  C   CH3   0  -0.740   0.8664   0.4935   2.4610
 2V8  N15  N   NR5   0  -0.589   0.3518  -0.4614  -0.2334
 2V8  C16  C   CR5   0   0.435   1.5582  -1.1088  -0.3053
 2V8  N17  N   N     0  -0.428   1.3861  -2.3770  -0.5512
 2V8  C18  C   CR5   0  -0.058   0.0415  -2.5707  -0.6519
 2V8  C19  C   CR5   0   0.329  -0.6317  -1.3875  -0.4584
 2V8  C20  C   CR6   0   0.037  -2.0544  -1.0321  -0.4533
 2V8  C21  C   CR16  0  -0.233  -2.6308  -0.4953   0.6952
 2V8  C23  C   CR6   0  -0.025  -3.9652  -0.1268   0.6757
 2V8  C24  C   CR16  0  -0.214  -4.7408  -0.2818  -0.4620
 2V8  C26  C   CR16  0  -0.252  -4.1579  -0.8206  -1.6003
 2V8  C28  C   CR16  0  -0.258  -2.8238  -1.1947  -1.6014
 2V8  CL2  CL  CL    0  -0.126  -4.6753   0.5415   2.1079
 2V8  C31  C   C     0   0.447  -0.5580  -3.8869  -0.8807
 2V8  O32  O   OH1   0  -0.592   0.3555  -4.8415  -0.9945
 2V8  O33  O   O     0  -0.436  -1.7481  -4.0857  -0.9480
 2V8  C35  C   CR6   0   0.028   2.8639  -0.4707  -0.1204
 2V8  C36  C   CR16  0  -0.330   3.8563  -1.1909   0.5447
 2V8  C38  C   CR6   0   0.114   5.1246  -0.6598   0.7468
 2V8  C39  C   CR16  0  -0.298   5.3888   0.6224   0.2679
 2V8  C41  C   CR16  0  -0.230   4.4129   1.3433  -0.4041
 2V8  C43  C   CR16  0  -0.298   3.1509   0.8044  -0.6037
 2V8  C45  C   CH3   0  -0.723   6.1866  -1.4567   1.4467
 2V8  H1   H   HCR6  0   0.299  -0.5417   1.3226  -1.9237
 2V8  H2   H   HCR6  0   0.271   0.2715   3.1284   2.5917
 2V8  H3   H   HCR6  0   0.286  -0.5749   4.6088   0.8295
 2V8  H4   H   HCH3  0   0.267   1.9543   0.4120   2.4262
 2V8  H5   H   HCH3  0   0.266   0.5992   0.8997   3.4347
 2V8  H6   H   HCH3  0   0.250   0.4656  -0.5185   2.4005
 2V8  H7   H   HCR6  0   0.278  -2.0504  -0.3783   1.6006
 2V8  H8   H   HCR6  0   0.285  -5.7817   0.0114  -0.4635
 2V8  H9   H   HCR6  0   0.274  -4.7543  -0.9440  -2.4941
 2V8  H10  H   HCR6  0   0.263  -2.3759  -1.6012  -2.4977
 2V8  H11  H   HOH1  0   0.487  -0.0840  -5.6941  -1.1303
 2V8  H12  H   HCR6  0   0.250   3.6257  -2.1798   0.9219
 2V8  H13  H   HCR6  0   0.253   6.3684   1.0597   0.4213
 2V8  H14  H   HCR6  0   0.260   4.6368   2.3327  -0.7807
 2V8  H15  H   HCR6  0   0.261   2.4120   1.3735  -1.1507
 2V8  H16  H   HCH3  0   0.252   6.7868  -2.0193   0.7289
 2V8  H17  H   HCH3  0   0.246   6.8669  -0.8124   2.0024
 2V8  H18  H   HCH3  0   0.245   5.7547  -2.1754   2.1422

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
 2V8  O33  C31  double    1.208  0.020  1.208
 2V8  O32  C31  single    1.326  0.020  1.326
 2V8  C31  C18  single    1.464  0.020  1.464
 2V8  C18  N17  aromatic  1.362  0.020  1.362
 2V8  C18  C19  aromatic  1.375  0.020  1.375
 2V8  N17  C16  aromatic  1.303  0.020  1.303
 2V8  C19  C20  single    1.466  0.020  1.466
 2V8  C19  N15  aromatic  1.370  0.020  1.370
 2V8  C20  C28  aromatic  1.392  0.020  1.392
 2V8  C20  C21  aromatic  1.393  0.020  1.393
 2V8  C28  C26  aromatic  1.386  0.020  1.386
 2V8  C26  C24  aromatic  1.388  0.020  1.388
 2V8  C21  C23  aromatic  1.384  0.020  1.384
 2V8  C23  C24  aromatic  1.386  0.020  1.386
 2V8  C23  CL2  single    1.733  0.020  1.733
 2V8  C16  N15  aromatic  1.371  0.020  1.371
 2V8  C16  C35  single    1.465  0.020  1.465
 2V8  C45  C38  single    1.501  0.020  1.501
 2V8  C36  C35  aromatic  1.395  0.020  1.395
 2V8  C36  C38  aromatic  1.390  0.020  1.390
 2V8  N15  C5   single    1.422  0.020  1.422
 2V8  C35  C43  aromatic  1.394  0.020  1.394
 2V8  C38  C39  aromatic  1.394  0.020  1.394
 2V8  C3   C5   aromatic  1.387  0.020  1.387
 2V8  C3   C2   aromatic  1.382  0.020  1.382
 2V8  C5   C6   aromatic  1.393  0.020  1.393
 2V8  C43  C41  aromatic  1.387  0.020  1.387
 2V8  C39  C41  aromatic  1.387  0.020  1.387
 2V8  CL1  C2   single    1.730  0.020  1.730
 2V8  C2   C9   aromatic  1.386  0.020  1.386
 2V8  C6   C11  single    1.498  0.020  1.498
 2V8  C6   C7   aromatic  1.393  0.020  1.393
 2V8  C9   C7   aromatic  1.385  0.020  1.385
 2V8  C3   H1   single    0.930  0.020  1.080
 2V8  C7   H2   single    0.930  0.020  1.080
 2V8  C9   H3   single    0.930  0.020  1.080
 2V8  C11  H4   single    0.970  0.020  1.090
 2V8  C11  H5   single    0.970  0.020  1.090
 2V8  C11  H6   single    0.970  0.020  1.090
 2V8  C21  H7   single    0.930  0.020  1.080
 2V8  C24  H8   single    0.930  0.020  1.080
 2V8  C26  H9   single    0.930  0.020  1.080
 2V8  C28  H10  single    0.930  0.020  1.080
 2V8  O32  H11  single    0.850  0.020  0.980
 2V8  C36  H12  single    0.930  0.020  1.080
 2V8  C39  H13  single    0.930  0.020  1.080
 2V8  C41  H14  single    0.930  0.020  1.080
 2V8  C43  H15  single    0.930  0.020  1.080
 2V8  C45  H16  single    0.970  0.020  1.090
 2V8  C45  H17  single    0.970  0.020  1.090
 2V8  C45  H18  single    0.970  0.020  1.090

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
 2V8  C9   C2   C3   120.75  3.000
 2V8  C9   C2   CL1  119.85  3.000
 2V8  C3   C2   CL1  119.40  3.000
 2V8  H1   C3   C5   120.16  3.000
 2V8  H1   C3   C2   120.99  3.000
 2V8  C5   C3   C2   118.85  3.000
 2V8  N15  C5   C6   119.83  3.000
 2V8  C6   C5   C3   122.30  3.000
 2V8  N15  C5   C3   117.85  3.000
 2V8  C11  C6   C7   120.59  3.000
 2V8  C7   C6   C5   116.93  3.000
 2V8  C11  C6   C5   122.48  3.000
 2V8  H2   C7   C9   118.82  3.000
 2V8  H2   C7   C6   119.12  3.000
 2V8  C9   C7   C6   122.06  3.000
 2V8  H3   C9   C7   120.30  3.000
 2V8  H3   C9   C2   120.59  3.000
 2V8  C7   C9   C2   119.11  3.000
 2V8  H6   C11  H5   107.81  3.000
 2V8  H6   C11  H4   107.18  3.000
 2V8  H5   C11  H4   107.52  3.000
 2V8  H6   C11  C6   112.47  3.000
 2V8  H5   C11  C6   110.60  3.000
 2V8  H4   C11  C6   111.04  3.000
 2V8  C19  N15  C16  107.70  3.000
 2V8  C16  N15  C5   127.44  3.000
 2V8  C19  N15  C5   124.81  3.000
 2V8  C35  C16  N17  124.43  3.000
 2V8  C35  C16  N15  124.89  3.000
 2V8  N17  C16  N15  110.68  3.000
 2V8  C18  N17  C16  106.42  3.000
 2V8  C31  C18  C19  126.51  3.000
 2V8  C19  C18  N17  110.52  3.000
 2V8  C31  C18  N17  122.92  3.000
 2V8  C20  C19  C18  133.16  3.000
 2V8  C20  C19  N15  122.16  3.000
 2V8  C18  C19  N15  104.68  3.000
 2V8  C28  C20  C21  119.78  3.000
 2V8  C21  C20  C19  119.86  3.000
 2V8  C28  C20  C19  120.34  3.000
 2V8  H7   C21  C23  120.00  3.000
 2V8  H7   C21  C20  120.66  3.000
 2V8  C23  C21  C20  119.33  3.000
 2V8  CL2  C23  C24  119.50  3.000
 2V8  CL2  C23  C21  119.08  3.000
 2V8  C24  C23  C21  121.42  3.000
 2V8  H8   C24  C26  120.56  3.000
 2V8  H8   C24  C23  120.64  3.000
 2V8  C26  C24  C23  118.80  3.000
 2V8  H9   C26  C28  119.96  3.000
 2V8  H9   C26  C24  119.37  3.000
 2V8  C28  C26  C24  120.66  3.000
 2V8  H10  C28  C26  120.07  3.000
 2V8  H10  C28  C20  119.92  3.000
 2V8  C26  C28  C20  120.01  3.000
 2V8  O33  C31  O32  123.72  3.000
 2V8  O32  C31  C18  112.24  3.000
 2V8  O33  C31  C18  124.04  3.000
 2V8  H11  O32  C31  109.46  3.000
 2V8  C43  C35  C36  119.42  3.000
 2V8  C43  C35  C16  122.57  3.000
 2V8  C36  C35  C16  118.00  3.000
 2V8  H12  C36  C38  119.51  3.000
 2V8  H12  C36  C35  119.07  3.000
 2V8  C38  C36  C35  121.42  3.000
 2V8  C45  C38  C39  120.96  3.000
 2V8  C39  C38  C36  118.33  3.000
 2V8  C45  C38  C36  120.71  3.000
 2V8  H13  C39  C41  119.66  3.000
 2V8  H13  C39  C38  119.59  3.000
 2V8  C41  C39  C38  120.74  3.000
 2V8  H14  C41  C43  119.57  3.000
 2V8  H14  C41  C39  119.89  3.000
 2V8  C43  C41  C39  120.54  3.000
 2V8  H15  C43  C41  119.35  3.000
 2V8  H15  C43  C35  121.09  3.000
 2V8  C41  C43  C35  119.54  3.000
 2V8  H18  C45  H17  108.19  3.000
 2V8  H18  C45  H16  107.32  3.000
 2V8  H17  C45  H16  107.27  3.000
 2V8  H18  C45  C38  111.56  3.000
 2V8  H17  C45  C38  111.45  3.000
 2V8  H16  C45  C38  110.85  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
 2V8  CONST_01  N15  C5   C3   C2   180.00   0.0  0
 2V8  CONST_02  C6   C5   C3   C2     0.00   0.0  0
 2V8  CONST_03  C6   C7   C9   C2     0.00   0.0  0
 2V8  CONST_06  C7   C6   C5   C3     0.00   0.0  0
 2V8  CONST_07  C7   C9   C2   C3     0.00   0.0  0
 2V8  CONST_08  C18  C19  N15  C5   180.00   0.0  0
 2V8  CONST_09  C20  C19  N15  C5     0.00   0.0  0
 2V8  CONST_10  N17  C16  N15  C5   180.00   0.0  0
 2V8  CONST_11  C35  C16  N15  C5     0.00   0.0  0
 2V8  CONST_12  C9   C2   C3   C5     0.00   0.0  0
 2V8  CONST_13  C9   C7   C6   C5     0.00   0.0  0
 2V8  CONST_16  N15  C5   C6   C7   180.00   0.0  0
 2V8  CONST_17  N17  C18  C19  N15    0.00   0.0  0
 2V8  CONST_20  C18  N17  C16  N15    0.00   0.0  0
 2V8  CONST_23  C19  C18  N17  C16    0.00   0.0  0
 2V8  CONST_24  C18  C19  N15  C16    0.00   0.0  0
 2V8  CONST_25  C20  C19  N15  C16  180.00   0.0  0
 2V8  CONST_26  C38  C36  C35  C16  180.00   0.0  0
 2V8  CONST_27  C41  C43  C35  C16  180.00   0.0  0
 2V8  CONST_28  C20  C19  C18  N17  180.00   0.0  0
 2V8  CONST_29  C19  N15  C16  N17    0.00   0.0  0
 2V8  CONST_32  C35  C16  N17  C18  180.00   0.0  0
 2V8  CONST_35  C26  C28  C20  C19  180.00   0.0  0
 2V8  CONST_36  C23  C21  C20  C19  180.00   0.0  0
 2V8  CONST_37  C35  C16  N15  C19  180.00   0.0  0
 2V8  CONST_38  C24  C26  C28  C20    0.00   0.0  0
 2V8  CONST_39  C24  C23  C21  C20    0.00   0.0  0
 2V8  CONST_40  C26  C28  C20  C21    0.00   0.0  0
 2V8  CONST_41  C26  C24  C23  C21    0.00   0.0  0
 2V8  CONST_42  C28  C20  C21  C23    0.00   0.0  0
 2V8  CONST_43  C28  C26  C24  C23    0.00   0.0  0
 2V8  CONST_44  C39  C38  C36  C35    0.00   0.0  0
 2V8  CONST_45  C39  C41  C43  C35    0.00   0.0  0
 2V8  CONST_46  C41  C43  C35  C36    0.00   0.0  0
 2V8  CONST_47  C41  C39  C38  C36    0.00   0.0  0
 2V8  CONST_48  C43  C35  C36  C38    0.00   0.0  0
 2V8  CONST_49  C43  C41  C39  C38    0.00   0.0  0
 2V8  CONST_50  C5   C3   C2   CL1  180.00   0.0  0
 2V8  CONST_51  C7   C9   C2   CL1  180.00   0.0  0
 2V8  CONST_52  C11  C6   C5   C3   180.00   0.0  0
 2V8  CONST_53  C11  C6   C7   C9   180.00   0.0  0
 2V8  CONST_54  N15  C5   C6   C11    0.00   0.0  0
 2V8  CONST_55  C31  C18  C19  N15  180.00   0.0  0
 2V8  CONST_56  C31  C18  N17  C16  180.00   0.0  0
 2V8  CONST_57  C31  C18  C19  C20    0.00   0.0  0
 2V8  CONST_58  CL2  C23  C21  C20  180.00   0.0  0
 2V8  CONST_59  CL2  C23  C24  C26  180.00   0.0  0
 2V8  CONST_60  C45  C38  C36  C35  180.00   0.0  0
 2V8  CONST_61  C45  C38  C39  C41  180.00   0.0  0
 2V8  CONST_62  H2   C7   C9   C2   180.00   0.0  0
 2V8  CONST_63  H3   C9   C2   C3   180.00   0.0  0
 2V8  CONST_64  H1   C3   C5   C6   180.00   0.0  0
 2V8  CONST_65  H12  C36  C35  C16    0.00   0.0  0
 2V8  CONST_66  H15  C43  C35  C16    0.00   0.0  0
 2V8  CONST_67  H10  C28  C20  C19    0.00   0.0  0
 2V8  CONST_68  H7   C21  C20  C19    0.00   0.0  0
 2V8  CONST_69  H9   C26  C28  C20  180.00   0.0  0
 2V8  CONST_70  H8   C24  C23  C21  180.00   0.0  0
 2V8  CONST_71  H14  C41  C43  C35  180.00   0.0  0
 2V8  CONST_72  H13  C39  C38  C36  180.00   0.0  0
 2V8  CONST_73  H11  O32  C31  C18  180.00   0.0  0
 2V8  Var_01    O33  C31  C18  N17  178.53  30.0  2
 2V8  Var_02    H4   C11  C6   C5    84.25  30.0  2
 2V8  Var_03    H16  C45  C38  C36   91.95  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
 2V8  plan-1  C5   0.020
 2V8  plan-1  N15  0.020
 2V8  plan-1  C16  0.020
 2V8  plan-1  N17  0.020
 2V8  plan-1  C18  0.020
 2V8  plan-1  C19  0.020
 2V8  plan-1  C20  0.020
 2V8  plan-1  C31  0.020
 2V8  plan-1  C35  0.020
 2V8  plan-2  CL1  0.020
 2V8  plan-2  C2   0.020
 2V8  plan-2  C3   0.020
 2V8  plan-2  C5   0.020
 2V8  plan-2  C6   0.020
 2V8  plan-2  C7   0.020
 2V8  plan-2  C9   0.020
 2V8  plan-2  C11  0.020
 2V8  plan-2  N15  0.020
 2V8  plan-2  H1   0.020
 2V8  plan-2  H2   0.020
 2V8  plan-2  H3   0.020
 2V8  plan-3  C19  0.020
 2V8  plan-3  C20  0.020
 2V8  plan-3  C21  0.020
 2V8  plan-3  C23  0.020
 2V8  plan-3  C24  0.020
 2V8  plan-3  C26  0.020
 2V8  plan-3  C28  0.020
 2V8  plan-3  CL2  0.020
 2V8  plan-3  H7   0.020
 2V8  plan-3  H8   0.020
 2V8  plan-3  H9   0.020
 2V8  plan-3  H10  0.020
 2V8  plan-4  C16  0.020
 2V8  plan-4  C35  0.020
 2V8  plan-4  C36  0.020
 2V8  plan-4  C38  0.020
 2V8  plan-4  C39  0.020
 2V8  plan-4  C41  0.020
 2V8  plan-4  C43  0.020
 2V8  plan-4  C45  0.020
 2V8  plan-4  H12  0.020
 2V8  plan-4  H13  0.020
 2V8  plan-4  H14  0.020
 2V8  plan-4  H15  0.020
 2V8  plan-5  C18  0.020
 2V8  plan-5  C31  0.020
 2V8  plan-5  O32  0.020
 2V8  plan-5  O33  0.020
 2V8  plan-5  H11  0.020

