# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 17:16:28 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-[4-methyl-2-(trifluoromethyl)phenyl]-2-phenyl-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(n2ccnc2c3ccccc3)c(c1)C(F)(F)F
#
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
 SFW  SFW  1-[4-methyl-2-(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 GRAND
;

data_comp_SFW
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
 SFW  C01  C  CH3   0  -0.718  21.1744  20.9028  -4.1510
 SFW  C02  C  CR6   0   0.133  22.0397  21.1893  -2.9607
 SFW  C03  C  CR16  0  -0.302  23.1826  21.9725  -3.0771
 SFW  C04  C  CR16  0  -0.216  23.9899  22.2145  -1.9791
 SFW  C05  C  CR6   0   0.240  23.6748  21.6769  -0.7416
 SFW  C07  C  CR5   0   0.420  24.3897  22.8021   1.3974
 SFW  C08  C  CR6   0   0.050  23.2490  23.6946   1.6167
 SFW  C09  C  CR16  0  -0.300  22.5090  24.2614   0.5790
 SFW  C10  C  CR16  0  -0.240  21.4407  25.1029   0.8566
 SFW  C11  C  CR16  0  -0.259  21.1015  25.4002   2.1685
 SFW  C12  C  CR16  0  -0.240  21.8460  24.8547   3.2073
 SFW  C13  C  CR16  0  -0.284  22.9091  24.0106   2.9340
 SFW  C15  C  CR15  0  -0.209  26.2667  21.8048   1.6729
 SFW  C16  C  CR15  0  -0.110  25.7500  21.3066   0.5164
 SFW  C17  C  CR6   0  -0.172  22.5456  20.8688  -0.6068
 SFW  C18  C  CT    0   1.078  22.1896  20.2336   0.7080
 SFW  C22  C  CR16  0  -0.370  21.7377  20.6470  -1.7149
 SFW  F19  F  F     0  -0.306  23.2334  19.6087   1.2659
 SFW  F20  F  F     0  -0.299  21.2229  19.3219   0.5728
 SFW  F21  F  F     0  -0.306  21.7507  21.1296   1.6009
 SFW  N06  N  NR5   0  -0.567  24.5468  21.9426   0.3457
 SFW  N14  N  N     0  -0.445  25.4180  22.7258   2.2069
 SFW  H1   H  HCH3  0   0.258  21.5519  20.0375  -4.6989
 SFW  H2   H  HCH3  0   0.251  20.1492  20.6819  -3.8577
 SFW  H3   H  HCH3  0   0.252  21.1595  21.7442  -4.8422
 SFW  H4   H  HCR6  0   0.268  23.4446  22.4061  -4.0341
 SFW  H5   H  HCR6  0   0.283  24.8699  22.8377  -2.0739
 SFW  H6   H  HCR6  0   0.263  22.7650  24.0709  -0.4536
 SFW  H7   H  HCR6  0   0.258  20.8771  25.5325   0.0388
 SFW  H8   H  HCR6  0   0.258  20.2660  26.0545   2.3809
 SFW  H9   H  HCR6  0   0.257  21.5941  25.0816   4.2351
 SFW  H10  H  HCR6  0   0.252  23.4779  23.5813   3.7481
 SFW  H11  H  HCR5  0   0.255  27.2042  21.5508   2.1425
 SFW  H12  H  HCR5  0   0.296  26.1056  20.5692  -0.1835
 SFW  H13  H  HCR6  0   0.272  20.8521  20.0321  -1.6248

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
 SFW  C01  C02  single    1.499  0.020  1.499
 SFW  C03  C02  aromatic  1.390  0.020  1.390
 SFW  C03  C04  aromatic  1.384  0.020  1.384
 SFW  C02  C22  aromatic  1.392  0.020  1.392
 SFW  C04  C05  aromatic  1.386  0.020  1.386
 SFW  C22  C17  aromatic  1.389  0.020  1.389
 SFW  C05  C17  aromatic  1.395  0.020  1.395
 SFW  C05  N06  single    1.419  0.020  1.419
 SFW  C17  C18  single    1.503  0.020  1.503
 SFW  N06  C16  aromatic  1.372  0.020  1.372
 SFW  N06  C07  aromatic  1.367  0.020  1.367
 SFW  F20  C18  single    1.336  0.020  1.336
 SFW  C16  C15  aromatic  1.361  0.020  1.361
 SFW  C09  C10  aromatic  1.388  0.020  1.388
 SFW  C09  C08  aromatic  1.395  0.020  1.395
 SFW  C18  F19  single    1.338  0.020  1.338
 SFW  C18  F21  single    1.339  0.020  1.339
 SFW  C10  C11  aromatic  1.387  0.020  1.387
 SFW  C07  C08  single    1.465  0.020  1.465
 SFW  C07  N14  aromatic  1.311  0.020  1.311
 SFW  C08  C13  aromatic  1.397  0.020  1.397
 SFW  C15  N14  aromatic  1.362  0.020  1.362
 SFW  C11  C12  aromatic  1.390  0.020  1.390
 SFW  C13  C12  aromatic  1.385  0.020  1.385
 SFW  C01  H1   single    0.970  0.020  1.090
 SFW  C01  H2   single    0.970  0.020  1.090
 SFW  C01  H3   single    0.970  0.020  1.090
 SFW  C03  H4   single    0.930  0.020  1.080
 SFW  C04  H5   single    0.930  0.020  1.080
 SFW  C09  H6   single    0.930  0.020  1.080
 SFW  C10  H7   single    0.930  0.020  1.080
 SFW  C11  H8   single    0.930  0.020  1.080
 SFW  C12  H9   single    0.930  0.020  1.080
 SFW  C13  H10  single    0.930  0.020  1.080
 SFW  C15  H11  single    0.930  0.020  1.080
 SFW  C16  H12  single    0.930  0.020  1.080
 SFW  C22  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
 SFW  H3   C01  H2   108.35  3.000
 SFW  H3   C01  H1   107.37  3.000
 SFW  H2   C01  H1   107.46  3.000
 SFW  H3   C01  C02  111.36  3.000
 SFW  H2   C01  C02  111.61  3.000
 SFW  H1   C01  C02  110.51  3.000
 SFW  C22  C02  C03  118.21  3.000
 SFW  C22  C02  C01  120.73  3.000
 SFW  C03  C02  C01  121.04  3.000
 SFW  H4   C03  C04  119.33  3.000
 SFW  H4   C03  C02  119.90  3.000
 SFW  C04  C03  C02  120.77  3.000
 SFW  H5   C04  C05  119.11  3.000
 SFW  H5   C04  C03  120.36  3.000
 SFW  C05  C04  C03  120.53  3.000
 SFW  N06  C05  C17  122.13  3.000
 SFW  N06  C05  C04  118.16  3.000
 SFW  C17  C05  C04  119.68  3.000
 SFW  N14  C07  N06  110.39  3.000
 SFW  N14  C07  C08  123.63  3.000
 SFW  N06  C07  C08  125.99  3.000
 SFW  C13  C08  C09  118.72  3.000
 SFW  C13  C08  C07  117.94  3.000
 SFW  C09  C08  C07  123.32  3.000
 SFW  H6   C09  C10  118.70  3.000
 SFW  H6   C09  C08  120.90  3.000
 SFW  C10  C09  C08  120.39  3.000
 SFW  H7   C10  C11  120.15  3.000
 SFW  H7   C10  C09  119.37  3.000
 SFW  C11  C10  C09  120.48  3.000
 SFW  H8   C11  C12  120.28  3.000
 SFW  H8   C11  C10  120.27  3.000
 SFW  C12  C11  C10  119.46  3.000
 SFW  H9   C12  C13  119.60  3.000
 SFW  H9   C12  C11  120.19  3.000
 SFW  C13  C12  C11  120.21  3.000
 SFW  H10  C13  C12  119.81  3.000
 SFW  H10  C13  C08  119.46  3.000
 SFW  C12  C13  C08  120.73  3.000
 SFW  H11  C15  N14  122.02  3.000
 SFW  H11  C15  C16  127.85  3.000
 SFW  N14  C15  C16  110.13  3.000
 SFW  H12  C16  N06  121.75  3.000
 SFW  H12  C16  C15  132.64  3.000
 SFW  N06  C16  C15  105.61  3.000
 SFW  C22  C17  C18  119.51  3.000
 SFW  C18  C17  C05  121.40  3.000
 SFW  C22  C17  C05  119.09  3.000
 SFW  F21  C18  F20  106.68  3.000
 SFW  F21  C18  F19  106.86  3.000
 SFW  F20  C18  F19  106.74  3.000
 SFW  F21  C18  C17  112.22  3.000
 SFW  F19  C18  C17  112.17  3.000
 SFW  F20  C18  C17  111.80  3.000
 SFW  H13  C22  C17  120.02  3.000
 SFW  H13  C22  C02  118.27  3.000
 SFW  C17  C22  C02  121.71  3.000
 SFW  C16  N06  C07  107.24  3.000
 SFW  C07  N06  C05  129.53  3.000
 SFW  C16  N06  C05  123.21  3.000
 SFW  C15  N14  C07  106.62  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
 SFW  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 SFW  CONST_02  C05  C17  C22  C02     0.00   0.0  0
 SFW  CONST_03  C17  C22  C02  C03     0.00   0.0  0
 SFW  CONST_04  C17  C05  C04  C03     0.00   0.0  0
 SFW  CONST_05  N06  C05  C04  C03   180.00   0.0  0
 SFW  CONST_06  C22  C02  C03  C04     0.00   0.0  0
 SFW  CONST_07  C22  C17  C05  C04     0.00   0.0  0
 SFW  CONST_10  C15  C16  N06  C05   180.00   0.0  0
 SFW  CONST_11  C08  C07  N06  C05     0.00   0.0  0
 SFW  CONST_12  N14  C07  N06  C05   180.00   0.0  0
 SFW  CONST_14  C15  C16  N06  C07     0.00   0.0  0
 SFW  CONST_15  C10  C09  C08  C07   180.00   0.0  0
 SFW  CONST_16  C12  C13  C08  C07   180.00   0.0  0
 SFW  CONST_17  C16  C15  N14  C07     0.00   0.0  0
 SFW  CONST_18  C11  C10  C09  C08     0.00   0.0  0
 SFW  CONST_19  C16  N06  C07  C08   180.00   0.0  0
 SFW  CONST_20  C15  N14  C07  C08   180.00   0.0  0
 SFW  CONST_21  C11  C12  C13  C08     0.00   0.0  0
 SFW  CONST_22  C12  C11  C10  C09     0.00   0.0  0
 SFW  CONST_25  C12  C13  C08  C09     0.00   0.0  0
 SFW  CONST_26  C13  C08  C09  C10     0.00   0.0  0
 SFW  CONST_27  C13  C12  C11  C10     0.00   0.0  0
 SFW  CONST_30  N06  C07  N14  C15     0.00   0.0  0
 SFW  CONST_32  N14  C07  N06  C16     0.00   0.0  0
 SFW  CONST_33  N06  C05  C17  C22   180.00   0.0  0
 SFW  CONST_34  N14  C15  C16  N06     0.00   0.0  0
 SFW  CONST_35  C04  C03  C02  C01   180.00   0.0  0
 SFW  CONST_36  C17  C22  C02  C01   180.00   0.0  0
 SFW  CONST_37  C18  C17  C22  C02   180.00   0.0  0
 SFW  CONST_38  C18  C17  C05  C04   180.00   0.0  0
 SFW  CONST_39  N06  C05  C17  C18     0.00   0.0  0
 SFW  CONST_40  H5   C04  C03  C02   180.00   0.0  0
 SFW  CONST_41  H13  C22  C02  C03   180.00   0.0  0
 SFW  CONST_42  H4   C03  C04  C05   180.00   0.0  0
 SFW  CONST_43  H12  C16  N06  C05     0.00   0.0  0
 SFW  CONST_44  H6   C09  C08  C07     0.00   0.0  0
 SFW  CONST_45  H10  C13  C08  C07     0.00   0.0  0
 SFW  CONST_46  H11  C15  N14  C07   180.00   0.0  0
 SFW  CONST_47  H7   C10  C09  C08   180.00   0.0  0
 SFW  CONST_48  H9   C12  C13  C08   180.00   0.0  0
 SFW  CONST_49  H8   C11  C10  C09   180.00   0.0  0
 SFW  Var_01    F20  C18  C17  C05  -169.00  30.0  2
 SFW  Var_02    H1   C01  C02  C03    85.68  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
 SFW  plan-1  C05  0.020
 SFW  plan-1  C07  0.020
 SFW  plan-1  C08  0.020
 SFW  plan-1  C15  0.020
 SFW  plan-1  C16  0.020
 SFW  plan-1  N06  0.020
 SFW  plan-1  N14  0.020
 SFW  plan-1  H11  0.020
 SFW  plan-1  H12  0.020
 SFW  plan-2  C01  0.020
 SFW  plan-2  C02  0.020
 SFW  plan-2  C03  0.020
 SFW  plan-2  C04  0.020
 SFW  plan-2  C05  0.020
 SFW  plan-2  C17  0.020
 SFW  plan-2  C18  0.020
 SFW  plan-2  C22  0.020
 SFW  plan-2  N06  0.020
 SFW  plan-2  H4   0.020
 SFW  plan-2  H5   0.020
 SFW  plan-2  H13  0.020
 SFW  plan-3  C07  0.020
 SFW  plan-3  C08  0.020
 SFW  plan-3  C09  0.020
 SFW  plan-3  C10  0.020
 SFW  plan-3  C11  0.020
 SFW  plan-3  C12  0.020
 SFW  plan-3  C13  0.020
 SFW  plan-3  H6   0.020
 SFW  plan-3  H7   0.020
 SFW  plan-3  H8   0.020
 SFW  plan-3  H9   0.020
 SFW  plan-3  H10  0.020

