# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 23:13:35 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(cc1)c2ccc(Cn3ccnc3)cc2
#
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
 N5W  N5W  1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]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_N5W
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
 N5W  C10   C  CR16  0  -0.290  -10.8943  16.3370  4.1557
 N5W  C13   C  CH2   0  -0.402   -7.5527  18.0586  3.6367
 N5W  C15   C  CR15  0  -0.098   -7.0685  18.6700  6.0248
 N5W  C20   C  CR16  0  -0.290  -11.3000  18.6392  3.6300
 N5W  C21   C  CR16  0  -0.295  -14.1031  18.0890  4.6087
 N5W  C22   C  CR16  0  -0.259  -15.4668  17.8638  4.7021
 N5W  C05   C  CR6   0  -0.211  -16.0074  16.6737  4.2318
 N5W  C06   C  CR16  0  -0.255  -15.1739  15.7158  3.6652
 N5W  C07   C  CR16  0  -0.295  -13.8132  15.9474  3.5770
 N5W  C08   C  CR6   0   0.096  -13.2537  17.1367  4.0461
 N5W  C09   C  CR6   0   0.077  -11.8010  17.3740  3.9458
 N5W  C11   C  CR16  0  -0.285   -9.5287  16.5576  4.0546
 N5W  C12   C  CR6   0   0.111   -9.0348  17.8158  3.7353
 N5W  C16   C  CR15  0  -0.215   -6.5836  19.7987  6.6205
 N5W  C18   C  CR15  0   0.099   -6.6150  20.1991  4.5331
 N5W  C19   C  CR16  0  -0.266   -9.9372  18.8548  3.5242
 N5W  F01   F  F     0  -0.309  -17.7864  15.1491  4.4509
 N5W  F03   F  F     0  -0.305  -18.0951  17.1280  5.2320
 N5W  F04   F  F     0  -0.315  -18.0582  16.8037  3.1049
 N5W  N14   N  NR5   0  -0.392   -7.0791  18.9402  4.6854
 N5W  N17   N  N     0  -0.454   -6.3024  20.7479  5.6786
 N5W  H101  H  HCR6  0   0.258  -11.2500  15.3501  4.4241
 N5W  H132  H  HCH2  0   0.286   -7.0073  17.1158  3.6912
 N5W  H131  H  HCH2  0   0.288   -7.2990  18.5232  2.6831
 N5W  H151  H  HCR5  0   0.289   -7.3962  17.7247  6.4252
 N5W  H201  H  HCR6  0   0.258  -11.9808  19.4600  3.4413
 N5W  H211  H  HCR6  0   0.265  -13.6989  19.0144  4.9979
 N5W  H221  H  HCR6  0   0.273  -16.0931  18.6230  5.1512
 N5W  H061  H  HCR6  0   0.274  -15.5724  14.7857  3.2817
 N5W  H071  H  HCR6  0   0.265  -13.1850  15.1965  3.1156
 N5W  H111  H  HCR6  0   0.260   -8.8422  15.7386  4.2327
 N5W  H161  H  HCR5  0   0.248   -6.4232  19.9725  7.6735
 N5W  H181  H  HCR5  0   0.279   -6.5235  20.6595  3.5600
 N5W  H191  H  HCR6  0   0.258   -9.5741  19.8435  3.2684
 N5W  C02   C  CT    0   1.050  -17.4836  16.4396  4.2627

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
 N5W  F04  C02   single    1.343  0.020  1.343
 N5W  C19  C20   aromatic  1.384  0.020  1.384
 N5W  C19  C12   aromatic  1.392  0.020  1.392
 N5W  C20  C09   aromatic  1.397  0.020  1.397
 N5W  C13  C12   single    1.505  0.020  1.505
 N5W  C13  N14   single    1.450  0.020  1.450
 N5W  C12  C11   aromatic  1.389  0.020  1.389
 N5W  C07  C06   aromatic  1.383  0.020  1.383
 N5W  C07  C08   aromatic  1.395  0.020  1.395
 N5W  C09  C08   single    1.475  0.020  1.475
 N5W  C09  C10   aromatic  1.393  0.020  1.393
 N5W  C06  C05   aromatic  1.390  0.020  1.390
 N5W  C08  C21   aromatic  1.395  0.020  1.395
 N5W  C11  C10   aromatic  1.387  0.020  1.387
 N5W  C05  C02   single    1.495  0.020  1.495
 N5W  C05  C22   aromatic  1.389  0.020  1.389
 N5W  C21  C22   aromatic  1.385  0.020  1.385
 N5W  C02  F01   single    1.339  0.020  1.339
 N5W  C02  F03   single    1.337  0.020  1.337
 N5W  C18  N14   aromatic  1.350  0.020  1.350
 N5W  C18  N17   aromatic  1.308  0.020  1.308
 N5W  N14  C15   aromatic  1.367  0.020  1.367
 N5W  N17  C16   aromatic  1.366  0.020  1.366
 N5W  C15  C16   aromatic  1.365  0.020  1.365
 N5W  C10  H101  single    0.930  0.020  1.080
 N5W  C13  H132  single    0.970  0.020  1.090
 N5W  C13  H131  single    0.970  0.020  1.090
 N5W  C15  H151  single    0.930  0.020  1.080
 N5W  C20  H201  single    0.930  0.020  1.080
 N5W  C21  H211  single    0.930  0.020  1.080
 N5W  C22  H221  single    0.930  0.020  1.080
 N5W  C06  H061  single    0.930  0.020  1.080
 N5W  C07  H071  single    0.930  0.020  1.080
 N5W  C11  H111  single    0.930  0.020  1.080
 N5W  C16  H161  single    0.930  0.020  1.080
 N5W  C18  H181  single    0.930  0.020  1.080
 N5W  C19  H191  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
 N5W  H101  C10  C11   119.11  3.000
 N5W  H101  C10  C09   120.12  3.000
 N5W  C11   C10  C09   120.75  3.000
 N5W  H131  C13  H132  107.20  3.000
 N5W  H131  C13  N14   107.30  3.000
 N5W  H132  C13  N14   109.04  3.000
 N5W  H131  C13  C12   110.80  3.000
 N5W  H132  C13  C12   110.48  3.000
 N5W  N14   C13  C12   111.87  3.000
 N5W  H151  C15  N14   122.37  3.000
 N5W  H151  C15  C16   132.15  3.000
 N5W  N14   C15  C16   105.48  3.000
 N5W  H201  C20  C19   119.19  3.000
 N5W  H201  C20  C09   120.02  3.000
 N5W  C19   C20  C09   120.77  3.000
 N5W  H211  C21  C08   120.10  3.000
 N5W  H211  C21  C22   118.84  3.000
 N5W  C08   C21  C22   121.05  3.000
 N5W  H221  C22  C05   121.10  3.000
 N5W  H221  C22  C21   118.93  3.000
 N5W  C05   C22  C21   119.97  3.000
 N5W  C06   C05  C02   119.51  3.000
 N5W  C02   C05  C22   120.76  3.000
 N5W  C06   C05  C22   119.66  3.000
 N5W  H061  C06  C07   118.92  3.000
 N5W  H061  C06  C05   121.05  3.000
 N5W  C07   C06  C05   120.02  3.000
 N5W  H071  C07  C08   120.13  3.000
 N5W  H071  C07  C06   118.81  3.000
 N5W  C08   C07  C06   121.05  3.000
 N5W  C09   C08  C07   120.60  3.000
 N5W  C09   C08  C21   121.15  3.000
 N5W  C07   C08  C21   118.25  3.000
 N5W  C08   C09  C20   120.95  3.000
 N5W  C08   C09  C10   120.72  3.000
 N5W  C20   C09  C10   118.34  3.000
 N5W  H111  C11  C12   119.82  3.000
 N5W  H111  C11  C10   119.45  3.000
 N5W  C12   C11  C10   120.73  3.000
 N5W  C19   C12  C11   118.71  3.000
 N5W  C11   C12  C13   120.75  3.000
 N5W  C19   C12  C13   120.53  3.000
 N5W  H161  C16  N17   122.01  3.000
 N5W  H161  C16  C15   127.71  3.000
 N5W  N17   C16  C15   110.28  3.000
 N5W  H181  C18  N17   126.13  3.000
 N5W  H181  C18  N14   121.87  3.000
 N5W  N17   C18  N14   112.00  3.000
 N5W  H191  C19  C12   119.96  3.000
 N5W  H191  C19  C20   119.35  3.000
 N5W  C12   C19  C20   120.70  3.000
 N5W  C18   N14  C15   106.99  3.000
 N5W  C15   N14  C13   126.25  3.000
 N5W  C18   N14  C13   126.71  3.000
 N5W  C18   N17  C16   105.25  3.000
 N5W  F04   C02  F03   106.84  3.000
 N5W  F03   C02  F01   106.91  3.000
 N5W  F04   C02  F01   106.60  3.000
 N5W  F03   C02  C05   112.71  3.000
 N5W  F01   C02  C05   112.16  3.000
 N5W  F04   C02  C05   111.24  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
 N5W  CONST_01  C19   C20  C09  C10     0.00   0.0  0
 N5W  CONST_04  C19   C12  C11  C10     0.00   0.0  0
 N5W  CONST_05  N17   C18  N14  C15     0.00   0.0  0
 N5W  CONST_06  C18   N17  C16  C15     0.00   0.0  0
 N5W  CONST_07  C11   C12  C19  C20     0.00   0.0  0
 N5W  CONST_10  C11   C10  C09  C20     0.00   0.0  0
 N5W  CONST_11  C06   C07  C08  C21     0.00   0.0  0
 N5W  CONST_12  C06   C05  C22  C21     0.00   0.0  0
 N5W  CONST_13  C07   C06  C05  C22     0.00   0.0  0
 N5W  CONST_14  C07   C08  C21  C22     0.00   0.0  0
 N5W  CONST_15  C09   C08  C21  C22   180.00   0.0  0
 N5W  CONST_16  C08   C07  C06  C05     0.00   0.0  0
 N5W  CONST_17  C08   C21  C22  C05     0.00   0.0  0
 N5W  CONST_18  C09   C08  C07  C06   180.00   0.0  0
 N5W  CONST_19  C19   C20  C09  C08   180.00   0.0  0
 N5W  CONST_20  C11   C10  C09  C08   180.00   0.0  0
 N5W  CONST_21  C12   C19  C20  C09     0.00   0.0  0
 N5W  CONST_22  C12   C11  C10  C09     0.00   0.0  0
 N5W  CONST_23  N14   C18  N17  C16     0.00   0.0  0
 N5W  CONST_24  C18   N14  C15  C16     0.00   0.0  0
 N5W  CONST_25  N17   C16  C15  N14     0.00   0.0  0
 N5W  CONST_26  C13   C12  C11  C10   180.00   0.0  0
 N5W  CONST_27  C20   C19  C12  C13   180.00   0.0  0
 N5W  CONST_28  N17   C18  N14  C13   180.00   0.0  0
 N5W  CONST_29  C16   C15  N14  C13   180.00   0.0  0
 N5W  CONST_30  C02   C05  C22  C21   180.00   0.0  0
 N5W  CONST_31  C07   C06  C05  C02   180.00   0.0  0
 N5W  CONST_32  H201  C20  C09  C10   180.00   0.0  0
 N5W  CONST_33  H181  C18  N14  C15   180.00   0.0  0
 N5W  CONST_34  H101  C10  C09  C20   180.00   0.0  0
 N5W  CONST_35  H071  C07  C08  C21   180.00   0.0  0
 N5W  CONST_36  H061  C06  C05  C22   180.00   0.0  0
 N5W  CONST_37  H211  C21  C22  C05   180.00   0.0  0
 N5W  CONST_38  H221  C22  C05  C06   180.00   0.0  0
 N5W  CONST_39  H191  C19  C20  C09   180.00   0.0  0
 N5W  CONST_40  H111  C11  C10  C09   180.00   0.0  0
 N5W  CONST_41  H151  C15  N14  C18   180.00   0.0  0
 N5W  CONST_42  H161  C16  N17  C18   180.00   0.0  0
 N5W  Var_01    C12   C13  N14  C15    65.63  30.0  2
 N5W  Var_02    N14   C13  C12  C11  -112.91  30.0  2
 N5W  Var_03    F04   C02  C05  C22    92.92  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
 N5W  plan-1  C13   0.020
 N5W  plan-1  C15   0.020
 N5W  plan-1  C16   0.020
 N5W  plan-1  C18   0.020
 N5W  plan-1  N14   0.020
 N5W  plan-1  N17   0.020
 N5W  plan-1  H151  0.020
 N5W  plan-1  H161  0.020
 N5W  plan-1  H181  0.020
 N5W  plan-2  C21   0.020
 N5W  plan-2  C22   0.020
 N5W  plan-2  C05   0.020
 N5W  plan-2  C06   0.020
 N5W  plan-2  C07   0.020
 N5W  plan-2  C08   0.020
 N5W  plan-2  C09   0.020
 N5W  plan-2  H211  0.020
 N5W  plan-2  H221  0.020
 N5W  plan-2  H061  0.020
 N5W  plan-2  H071  0.020
 N5W  plan-2  C02   0.020
 N5W  plan-3  C10   0.020
 N5W  plan-3  C13   0.020
 N5W  plan-3  C20   0.020
 N5W  plan-3  C08   0.020
 N5W  plan-3  C09   0.020
 N5W  plan-3  C11   0.020
 N5W  plan-3  C12   0.020
 N5W  plan-3  C19   0.020
 N5W  plan-3  H101  0.020
 N5W  plan-3  H201  0.020
 N5W  plan-3  H111  0.020
 N5W  plan-3  H191  0.020

