# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 16:16:51 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(CN=Cc2ccc(cc2)C(F)(F)F)cc1
#
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
 Z13  Z13  (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine  ligand  34  23  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z13
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
 Z13  F2   F  F     0  -0.315   5.2465   2.3922  -0.0723
 Z13  F3   F  F     0  -0.308   6.4143   0.9676  -1.1796
 Z13  F4   F  F     0  -0.307   6.5442   1.0303   0.9677
 Z13  N1   N  N     0  -0.324   0.0326  -1.7713   0.5067
 Z13  C2   C  C1    0  -0.050  -0.8936  -1.8785  -0.3451
 Z13  C4   C  CR16  0  -0.277   3.0502  -1.1570   1.3601
 Z13  C5   C  CR6   0   0.133   2.4177  -1.6196   0.2112
 Z13  C6   C  CR16  0  -0.288   2.8716  -1.1797  -1.0269
 Z13  C7   C  CR16  0  -0.261   3.9422  -0.3042  -1.1217
 Z13  C8   C  CR16  0  -0.263   4.1203  -0.2810   1.2778
 Z13  C15  C  CR6   0  -0.208   4.5710   0.1450   0.0333
 Z13  C16  C  CT    0   1.050   5.6951   1.1264  -0.0618
 Z13  H1   H  HCH2  0   0.267   1.3588  -3.2084   1.1650
 Z13  H2   H  HCH2  0   0.234   1.1838  -3.1809  -0.5919
 Z13  H5   H  H     0   0.228  -0.8171  -2.5395  -1.2157
 Z13  H8   H  HCR6  0   0.264   2.7104  -1.4888   2.3334
 Z13  H9   H  HCR6  0   0.263   2.3904  -1.5276  -1.9327
 Z13  H10  H  HCR6  0   0.274   4.2769   0.0145  -2.1000
 Z13  H11  H  HCR6  0   0.273   4.5968   0.0557   2.1889
 Z13  C3   C  CR6   0   0.074  -2.1541  -1.1328  -0.2280
 Z13  C9   C  CR16  0  -0.287  -3.1582  -1.3522  -1.1659
 Z13  C10  C  CR16  0  -0.262  -4.3662  -0.6775  -1.0813
 Z13  C11  C  CR6   0  -0.201  -4.5736   0.2325  -0.0537
 Z13  C12  C  CR16  0  -0.256  -3.5733   0.4619   0.8888
 Z13  C13  C  CR16  0  -0.272  -2.3728  -0.2163   0.8004
 Z13  C14  C  CT    0   1.052  -5.8948   0.9221   0.0831
 Z13  H3   H  HCR6  0   0.270  -3.0006  -2.0605  -1.9697
 Z13  H4   H  HCR6  0   0.278  -5.1314  -0.8712  -1.8206
 Z13  H6   H  HCR6  0   0.277  -3.7198   1.1696   1.6936
 Z13  H7   H  HCR6  0   0.267  -1.5970  -0.0347   1.5319
 Z13  F6   F  F     0  -0.314  -6.7219   0.2350   0.8868
 Z13  F5   F  F     0  -0.307  -5.7770   2.1461   0.6099
 Z13  F1   F  F     0  -0.305  -6.5233   1.0581  -1.0894
 Z13  C1   C  CH2   0  -0.400   1.2344  -2.5480   0.3029

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
 Z13  F2   C16  single    1.343  0.020  1.343
 Z13  F4   C16  single    1.338  0.020  1.338
 Z13  F3   C16  single    1.339  0.020  1.339
 Z13  C16  C15  single    1.495  0.020  1.495
 Z13  C15  C7   aromatic  1.390  0.020  1.390
 Z13  C15  C8   aromatic  1.390  0.020  1.390
 Z13  C7   C6   aromatic  1.386  0.020  1.386
 Z13  C8   C4   aromatic  1.385  0.020  1.385
 Z13  C4   C5   aromatic  1.391  0.020  1.391
 Z13  C6   C5   aromatic  1.390  0.020  1.390
 Z13  C5   C1   single    1.507  0.020  1.507
 Z13  C1   N1   single    1.445  0.020  1.445
 Z13  C2   N1   double    1.263  0.020  1.263
 Z13  C1   H1   single    0.970  0.020  1.090
 Z13  C1   H2   single    0.970  0.020  1.090
 Z13  C2   H5   single    0.930  0.020  1.080
 Z13  C4   H8   single    0.930  0.020  1.080
 Z13  C6   H9   single    0.930  0.020  1.080
 Z13  C7   H10  single    0.930  0.020  1.080
 Z13  C8   H11  single    0.930  0.020  1.080
 Z13  C2   C3   single    1.469  0.020  1.469
 Z13  C3   C9   aromatic  1.391  0.020  1.391
 Z13  C9   C10  aromatic  1.386  0.020  1.386
 Z13  C10  C11  aromatic  1.388  0.020  1.388
 Z13  C11  C12  aromatic  1.393  0.020  1.393
 Z13  C12  C13  aromatic  1.382  0.020  1.382
 Z13  C13  C3   aromatic  1.395  0.020  1.395
 Z13  C11  C14  single    1.497  0.020  1.497
 Z13  C9   H3   single    0.930  0.020  1.080
 Z13  C10  H4   single    0.930  0.020  1.080
 Z13  C12  H6   single    0.930  0.020  1.080
 Z13  C13  H7   single    0.930  0.020  1.080
 Z13  C14  F6   single    1.342  0.020  1.342
 Z13  C14  F5   single    1.338  0.020  1.338
 Z13  C14  F1   single    1.337  0.020  1.337

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
 Z13  C2   N1   C1   117.98  3.000
 Z13  C3   C2   H5   115.43  3.000
 Z13  C3   C2   N1   122.17  3.000
 Z13  H5   C2   N1   122.40  3.000
 Z13  H8   C4   C8   119.30  3.000
 Z13  H8   C4   C5   119.86  3.000
 Z13  C8   C4   C5   120.83  3.000
 Z13  C6   C5   C4   118.82  3.000
 Z13  C6   C5   C1   120.37  3.000
 Z13  C4   C5   C1   120.78  3.000
 Z13  H9   C6   C7   119.26  3.000
 Z13  H9   C6   C5   119.88  3.000
 Z13  C7   C6   C5   120.86  3.000
 Z13  H10  C7   C15  121.09  3.000
 Z13  H10  C7   C6   119.13  3.000
 Z13  C15  C7   C6   119.78  3.000
 Z13  H11  C8   C15  121.04  3.000
 Z13  H11  C8   C4   119.14  3.000
 Z13  C15  C8   C4   119.82  3.000
 Z13  C16  C15  C8   120.11  3.000
 Z13  C8   C15  C7   119.88  3.000
 Z13  C16  C15  C7   119.96  3.000
 Z13  C15  C16  F4   112.39  3.000
 Z13  C15  C16  F3   112.28  3.000
 Z13  F4   C16  F3   107.04  3.000
 Z13  C15  C16  F2   111.59  3.000
 Z13  F3   C16  F2   106.55  3.000
 Z13  F4   C16  F2   106.60  3.000
 Z13  C13  C3   C9   119.17  3.000
 Z13  C13  C3   C2   121.79  3.000
 Z13  C9   C3   C2   119.04  3.000
 Z13  H3   C9   C10  119.37  3.000
 Z13  H3   C9   C3   119.90  3.000
 Z13  C10  C9   C3   120.73  3.000
 Z13  H4   C10  C11  121.18  3.000
 Z13  H4   C10  C9   119.19  3.000
 Z13  C11  C10  C9   119.63  3.000
 Z13  C14  C11  C12  119.75  3.000
 Z13  C14  C11  C10  120.10  3.000
 Z13  C12  C11  C10  120.09  3.000
 Z13  H6   C12  C13  119.11  3.000
 Z13  H6   C12  C11  120.91  3.000
 Z13  C13  C12  C11  119.98  3.000
 Z13  H7   C13  C12  119.84  3.000
 Z13  H7   C13  C3   119.77  3.000
 Z13  C12  C13  C3   120.39  3.000
 Z13  F1   C14  F5   107.08  3.000
 Z13  F1   C14  F6   106.71  3.000
 Z13  F5   C14  F6   106.66  3.000
 Z13  F1   C14  C11  112.44  3.000
 Z13  F5   C14  C11  112.32  3.000
 Z13  F6   C14  C11  111.27  3.000
 Z13  H2   C1   H1   107.45  3.000
 Z13  H2   C1   C5   110.00  3.000
 Z13  H1   C1   C5   109.32  3.000
 Z13  H2   C1   N1   112.74  3.000
 Z13  H1   C1   N1   107.94  3.000
 Z13  C5   C1   N1   109.30  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
 Z13  CONST_01  C7   C15  C8   C4      0.00   0.0  0
 Z13  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 Z13  CONST_03  C15  C8   C4   C5      0.00   0.0  0
 Z13  CONST_04  C15  C7   C6   C5      0.00   0.0  0
 Z13  CONST_05  C8   C15  C7   C6      0.00   0.0  0
 Z13  CONST_06  C8   C4   C5   C6      0.00   0.0  0
 Z13  CONST_07  C11  C10  C9   C3      0.00   0.0  0
 Z13  CONST_08  C11  C12  C13  C3      0.00   0.0  0
 Z13  CONST_09  C12  C13  C3   C9      0.00   0.0  0
 Z13  CONST_10  C12  C11  C10  C9      0.00   0.0  0
 Z13  CONST_11  C13  C3   C9   C10     0.00   0.0  0
 Z13  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 Z13  CONST_13  C8   C4   C5   C1    180.00   0.0  0
 Z13  CONST_14  C7   C6   C5   C1    180.00   0.0  0
 Z13  CONST_15  C10  C9   C3   C2    180.00   0.0  0
 Z13  CONST_16  C12  C13  C3   C2    180.00   0.0  0
 Z13  CONST_17  C16  C15  C8   C4    180.00   0.0  0
 Z13  CONST_18  C16  C15  C7   C6    180.00   0.0  0
 Z13  CONST_19  C14  C11  C10  C9    180.00   0.0  0
 Z13  CONST_20  C14  C11  C12  C13   180.00   0.0  0
 Z13  CONST_21  H9   C6   C5   C4    180.00   0.0  0
 Z13  CONST_22  H11  C8   C4   C5    180.00   0.0  0
 Z13  CONST_23  H10  C7   C6   C5    180.00   0.0  0
 Z13  CONST_24  H8   C4   C5   C6    180.00   0.0  0
 Z13  CONST_25  H4   C10  C9   C3    180.00   0.0  0
 Z13  CONST_26  H6   C12  C13  C3    180.00   0.0  0
 Z13  CONST_27  H7   C13  C3   C9    180.00   0.0  0
 Z13  CONST_28  H3   C9   C10  C11   180.00   0.0  0
 Z13  Var_01    C7   C15  C16  F2     87.39  30.0  2
 Z13  Var_02    C4   C5   C1   N1     83.90  30.0  3
 Z13  Var_03    C9   C3   C2   N1   -176.70  30.0  2
 Z13  Var_04    F6   C14  C11  C10    91.27  30.0  2
 Z13  Var_05    C3   C2   N1   C1    179.95   0.0  2
 Z13  Var_06    C5   C1   N1   C2    121.23  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
 Z13  plan-1  C4   0.020
 Z13  plan-1  C5   0.020
 Z13  plan-1  C6   0.020
 Z13  plan-1  C7   0.020
 Z13  plan-1  C8   0.020
 Z13  plan-1  C15  0.020
 Z13  plan-1  C16  0.020
 Z13  plan-1  H8   0.020
 Z13  plan-1  H9   0.020
 Z13  plan-1  H10  0.020
 Z13  plan-1  H11  0.020
 Z13  plan-1  C1   0.020
 Z13  plan-2  C2   0.020
 Z13  plan-2  C3   0.020
 Z13  plan-2  C9   0.020
 Z13  plan-2  C10  0.020
 Z13  plan-2  C11  0.020
 Z13  plan-2  C12  0.020
 Z13  plan-2  C13  0.020
 Z13  plan-2  C14  0.020
 Z13  plan-2  H3   0.020
 Z13  plan-2  H4   0.020
 Z13  plan-2  H6   0.020
 Z13  plan-2  H7   0.020
 Z13  plan-3  N1   0.020
 Z13  plan-3  C2   0.020
 Z13  plan-3  H5   0.020
 Z13  plan-3  C3   0.020
 Z13  plan-3  C1   0.020

