# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:20:57 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenyl-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1C(F)(F)F)n2ccnc2c3ccccc3
#
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
 SGH  SGH  1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenyl-imidazole  ligand  35  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SGH
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
 SGH  C01  C  CH3   0  -0.743  21.3311  20.9396  -4.2452
 SGH  C02  C  CR6   0   0.116  22.1914  21.1971  -3.0401
 SGH  C03  C  CR16  0  -0.299  23.4780  21.6914  -3.2322
 SGH  C04  C  CR16  0  -0.246  24.3302  21.9608  -2.1744
 SGH  C05  C  CR6   0   0.298  23.9050  21.7153  -0.8808
 SGH  C07  C  CR5   0   0.422  24.4795  22.7055   1.3410
 SGH  C08  C  CR6   0   0.021  23.2394  23.4501   1.5791
 SGH  C09  C  CR16  0  -0.283  22.7009  23.4619   2.8660
 SGH  C10  C  CR16  0  -0.240  21.5410  24.1712   3.1366
 SGH  C11  C  CR16  0  -0.257  20.9027  24.8775   2.1255
 SGH  C12  C  CR16  0  -0.238  21.4404  24.8817   0.8451
 SGH  C13  C  CR16  0  -0.283  22.6028  24.1765   0.5718
 SGH  C15  C  CR15  0  -0.216  26.4458  21.8977   1.5855
 SGH  C16  C  CR15  0  -0.113  26.0224  21.4743   0.3627
 SGH  C17  C  CR16  0  -0.298  22.6398  21.1962  -0.6541
 SGH  C18  C  CR6   0  -0.245  21.7857  20.9524  -1.7195
 SGH  C19  C  CT    0   1.063  20.4028  20.4467  -1.4232
 SGH  F20  F  F     0  -0.314  19.4675  21.3543  -1.7412
 SGH  F21  F  F     0  -0.299  20.2283  20.1610  -0.1299
 SGH  F22  F  F     0  -0.313  20.1087  19.3316  -2.1051
 SGH  N06  N  NR5   0  -0.556  24.7596  21.9900   0.2114
 SGH  N14  N  N     0  -0.444  25.4833  22.6569   2.1817
 SGH  H1   H  HCH3  0   0.261  21.2184  19.8715  -4.4325
 SGH  H2   H  HCH3  0   0.253  20.3329  21.3641  -4.1523
 SGH  H3   H  HCH3  0   0.259  21.7894  21.3770  -5.1299
 SGH  H4   H  HCR6  0   0.270  23.8165  21.8904  -4.2409
 SGH  H5   H  HCR6  0   0.284  25.3135  22.3738  -2.3600
 SGH  H6   H  HCR6  0   0.253  23.1895  22.9038   3.6539
 SGH  H7   H  HCR6  0   0.258  21.1311  24.1658   4.1381
 SGH  H8   H  HCR6  0   0.259  19.9941  25.4266   2.3352
 SGH  H9   H  HCR6  0   0.259  20.9577  25.4415   0.0547
 SGH  H10  H  HCR6  0   0.264  23.0190  24.2118  -0.4263
 SGH  H11  H  HCR5  0   0.255  27.3915  21.6954   2.0639
 SGH  H12  H  HCR5  0   0.298  26.4778  20.8515  -0.3890
 SGH  H13  H  HCR6  0   0.290  22.3333  20.9908   0.3618

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
 SGH  C01  C02  single    1.503  0.020  1.503
 SGH  C03  C02  aromatic  1.392  0.020  1.392
 SGH  C03  C04  aromatic  1.385  0.020  1.385
 SGH  C02  C18  aromatic  1.403  0.020  1.403
 SGH  F22  C19  single    1.340  0.020  1.340
 SGH  F20  C19  single    1.342  0.020  1.342
 SGH  C04  C05  aromatic  1.384  0.020  1.384
 SGH  C18  C19  single    1.502  0.020  1.502
 SGH  C18  C17  aromatic  1.387  0.020  1.387
 SGH  C19  F21  single    1.336  0.020  1.336
 SGH  C05  C17  aromatic  1.386  0.020  1.386
 SGH  C05  N06  single    1.414  0.020  1.414
 SGH  N06  C16  aromatic  1.372  0.020  1.372
 SGH  N06  C07  aromatic  1.366  0.020  1.366
 SGH  C16  C15  aromatic  1.362  0.020  1.362
 SGH  C13  C12  aromatic  1.387  0.020  1.387
 SGH  C13  C08  aromatic  1.396  0.020  1.396
 SGH  C12  C11  aromatic  1.389  0.020  1.389
 SGH  C07  C08  single    1.466  0.020  1.466
 SGH  C07  N14  aromatic  1.310  0.020  1.310
 SGH  C15  N14  aromatic  1.363  0.020  1.363
 SGH  C08  C09  aromatic  1.395  0.020  1.395
 SGH  C11  C10  aromatic  1.389  0.020  1.389
 SGH  C09  C10  aromatic  1.386  0.020  1.386
 SGH  C01  H1   single    0.970  0.020  1.090
 SGH  C01  H2   single    0.970  0.020  1.090
 SGH  C01  H3   single    0.970  0.020  1.090
 SGH  C03  H4   single    0.930  0.020  1.080
 SGH  C04  H5   single    0.930  0.020  1.080
 SGH  C09  H6   single    0.930  0.020  1.080
 SGH  C10  H7   single    0.930  0.020  1.080
 SGH  C11  H8   single    0.930  0.020  1.080
 SGH  C12  H9   single    0.930  0.020  1.080
 SGH  C13  H10  single    0.930  0.020  1.080
 SGH  C15  H11  single    0.930  0.020  1.080
 SGH  C16  H12  single    0.930  0.020  1.080
 SGH  C17  H13  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
 SGH  H3   C01  H2   107.39  3.000
 SGH  H3   C01  H1   107.32  3.000
 SGH  H2   C01  H1   107.57  3.000
 SGH  H3   C01  C02  109.99  3.000
 SGH  H2   C01  C02  112.93  3.000
 SGH  H1   C01  C02  111.39  3.000
 SGH  C18  C02  C03  117.34  3.000
 SGH  C18  C02  C01  124.01  3.000
 SGH  C03  C02  C01  118.65  3.000
 SGH  H4   C03  C04  118.92  3.000
 SGH  H4   C03  C02  118.89  3.000
 SGH  C04  C03  C02  122.18  3.000
 SGH  H5   C04  C05  120.48  3.000
 SGH  H5   C04  C03  120.14  3.000
 SGH  C05  C04  C03  119.37  3.000
 SGH  N06  C05  C17  119.87  3.000
 SGH  N06  C05  C04  120.13  3.000
 SGH  C17  C05  C04  119.99  3.000
 SGH  N14  C07  N06  110.74  3.000
 SGH  N14  C07  C08  124.25  3.000
 SGH  N06  C07  C08  125.01  3.000
 SGH  C13  C08  C09  119.03  3.000
 SGH  C09  C08  C07  118.73  3.000
 SGH  C13  C08  C07  122.21  3.000
 SGH  H6   C09  C10  119.97  3.000
 SGH  H6   C09  C08  119.54  3.000
 SGH  C10  C09  C08  120.49  3.000
 SGH  H7   C10  C11  120.15  3.000
 SGH  H7   C10  C09  119.67  3.000
 SGH  C11  C10  C09  120.18  3.000
 SGH  H8   C11  C12  120.15  3.000
 SGH  H8   C11  C10  120.19  3.000
 SGH  C12  C11  C10  119.66  3.000
 SGH  H9   C12  C13  119.54  3.000
 SGH  H9   C12  C11  120.14  3.000
 SGH  C13  C12  C11  120.32  3.000
 SGH  H10  C13  C12  119.19  3.000
 SGH  H10  C13  C08  120.48  3.000
 SGH  C12  C13  C08  120.32  3.000
 SGH  H11  C15  N14  121.97  3.000
 SGH  H11  C15  C16  127.77  3.000
 SGH  N14  C15  C16  110.26  3.000
 SGH  H12  C16  N06  121.96  3.000
 SGH  H12  C16  C15  132.45  3.000
 SGH  N06  C16  C15  105.57  3.000
 SGH  H13  C17  C18  120.93  3.000
 SGH  H13  C17  C05  118.93  3.000
 SGH  C18  C17  C05  120.14  3.000
 SGH  C19  C18  C17  118.33  3.000
 SGH  C17  C18  C02  120.95  3.000
 SGH  C19  C18  C02  120.71  3.000
 SGH  F22  C19  F21  106.62  3.000
 SGH  F21  C19  F20  106.44  3.000
 SGH  F22  C19  F20  106.82  3.000
 SGH  F21  C19  C18  112.54  3.000
 SGH  F20  C19  C18  111.56  3.000
 SGH  F22  C19  C18  112.46  3.000
 SGH  C16  N06  C07  107.11  3.000
 SGH  C07  N06  C05  128.07  3.000
 SGH  C16  N06  C05  124.64  3.000
 SGH  C15  N14  C07  106.32  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
 SGH  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 SGH  CONST_02  C05  C17  C18  C02    0.00   0.0  0
 SGH  CONST_03  C17  C18  C02  C03    0.00   0.0  0
 SGH  CONST_04  C17  C05  C04  C03    0.00   0.0  0
 SGH  CONST_05  N06  C05  C04  C03  180.00   0.0  0
 SGH  CONST_06  C18  C02  C03  C04    0.00   0.0  0
 SGH  CONST_07  C18  C17  C05  C04    0.00   0.0  0
 SGH  CONST_10  C15  C16  N06  C05  180.00   0.0  0
 SGH  CONST_11  C08  C07  N06  C05    0.00   0.0  0
 SGH  CONST_12  N14  C07  N06  C05  180.00   0.0  0
 SGH  CONST_14  C15  C16  N06  C07    0.00   0.0  0
 SGH  CONST_15  C12  C13  C08  C07  180.00   0.0  0
 SGH  CONST_16  C10  C09  C08  C07  180.00   0.0  0
 SGH  CONST_17  C16  C15  N14  C07    0.00   0.0  0
 SGH  CONST_18  C11  C12  C13  C08    0.00   0.0  0
 SGH  CONST_19  C16  N06  C07  C08  180.00   0.0  0
 SGH  CONST_20  C15  N14  C07  C08  180.00   0.0  0
 SGH  CONST_21  C11  C10  C09  C08    0.00   0.0  0
 SGH  CONST_22  C12  C13  C08  C09    0.00   0.0  0
 SGH  CONST_25  C12  C11  C10  C09    0.00   0.0  0
 SGH  CONST_26  C13  C12  C11  C10    0.00   0.0  0
 SGH  CONST_27  C13  C08  C09  C10    0.00   0.0  0
 SGH  CONST_30  N06  C07  N14  C15    0.00   0.0  0
 SGH  CONST_32  N14  C07  N06  C16    0.00   0.0  0
 SGH  CONST_33  N06  C05  C17  C18  180.00   0.0  0
 SGH  CONST_34  N14  C15  C16  N06    0.00   0.0  0
 SGH  CONST_35  C04  C03  C02  C01  180.00   0.0  0
 SGH  CONST_36  C17  C18  C02  C01  180.00   0.0  0
 SGH  CONST_37  C19  C18  C02  C03  180.00   0.0  0
 SGH  CONST_38  C19  C18  C17  C05  180.00   0.0  0
 SGH  CONST_39  H5   C04  C03  C02  180.00   0.0  0
 SGH  CONST_40  H13  C17  C18  C02  180.00   0.0  0
 SGH  CONST_41  H4   C03  C04  C05  180.00   0.0  0
 SGH  CONST_42  H12  C16  N06  C05    0.00   0.0  0
 SGH  CONST_43  H10  C13  C08  C07    0.00   0.0  0
 SGH  CONST_44  H6   C09  C08  C07    0.00   0.0  0
 SGH  CONST_45  H11  C15  N14  C07  180.00   0.0  0
 SGH  CONST_46  H9   C12  C13  C08  180.00   0.0  0
 SGH  CONST_47  H7   C10  C09  C08  180.00   0.0  0
 SGH  CONST_48  H8   C11  C10  C09  180.00   0.0  0
 SGH  Var_01    F22  C19  C18  C02   54.14  30.0  2
 SGH  Var_02    H1   C01  C02  C03  107.44  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
 SGH  plan-1  C05  0.020
 SGH  plan-1  C07  0.020
 SGH  plan-1  C08  0.020
 SGH  plan-1  C15  0.020
 SGH  plan-1  C16  0.020
 SGH  plan-1  N06  0.020
 SGH  plan-1  N14  0.020
 SGH  plan-1  H11  0.020
 SGH  plan-1  H12  0.020
 SGH  plan-2  C01  0.020
 SGH  plan-2  C02  0.020
 SGH  plan-2  C03  0.020
 SGH  plan-2  C04  0.020
 SGH  plan-2  C05  0.020
 SGH  plan-2  C17  0.020
 SGH  plan-2  C18  0.020
 SGH  plan-2  C19  0.020
 SGH  plan-2  N06  0.020
 SGH  plan-2  H4   0.020
 SGH  plan-2  H5   0.020
 SGH  plan-2  H13  0.020
 SGH  plan-3  C07  0.020
 SGH  plan-3  C08  0.020
 SGH  plan-3  C09  0.020
 SGH  plan-3  C10  0.020
 SGH  plan-3  C11  0.020
 SGH  plan-3  C12  0.020
 SGH  plan-3  C13  0.020
 SGH  plan-3  H6   0.020
 SGH  plan-3  H7   0.020
 SGH  plan-3  H8   0.020
 SGH  plan-3  H9   0.020
 SGH  plan-3  H10  0.020

