# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 11:51:38 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])c1ccc(cc1)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
 8NE  8NE  '[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium'  ligand  21  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8NE
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
 8NE  C1    C  CR16  0  -0.245   1.1028   1.1904   0.2722
 8NE  C2    C  CR16  0  -0.258  -0.2810   1.2001   0.2500
 8NE  C3    C  CR6   0  -0.181  -0.9760   0.0356  -0.0501
 8NE  C4    C  CR16  0  -0.258  -0.2897  -1.1420  -0.3188
 8NE  C5    C  CR16  0  -0.245   1.0937  -1.1556  -0.2878
 8NE  C6    C  CR6   0   0.012   1.7916   0.0115   0.0056
 8NE  C7    C  C     0   0.587   3.2660  -0.0016   0.0332
 8NE  N8    N  NC2   1  -0.757   3.8802  -1.0316   0.5572
 8NE  N9    N  NH2   0  -0.757   3.9191   1.0163  -0.4667
 8NE  C10   C  CT    0   1.058  -2.4762   0.0344  -0.0322
 8NE  F11   F  F     0  -0.302  -2.9840   1.2317  -0.3356
 8NE  F12   F  F     0  -0.303  -2.9867  -0.8448  -0.8986
 8NE  F13   F  F     0  -0.309  -2.9426  -0.2948   1.1799
 8NE  H1    H  HCR6  0   0.295   1.6326   2.0999   0.5225
 8NE  H2    H  HCR6  0   0.291  -0.8002   2.1218   0.4726
 8NE  H4    H  HCR6  0   0.292  -0.8149  -2.0553  -0.5618
 8NE  H5    H  HCR6  0   0.295   1.6174  -2.0736  -0.5197
 8NE  HN8   H  HNC2  0   0.450   3.3641  -1.7496   1.0400
 8NE  HN9   H  HNH2  0   0.450   3.4360   1.7435  -0.9692
 8NE  HN9A  H  HNH2  0   0.442   4.9257   1.0802  -0.4295
 8NE  H3    H  HNC2  0   0.442   4.8863  -1.1144   0.5583

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
 8NE  F11  C10   single    1.335  0.020  1.335
 8NE  F12  C10   single    1.336  0.020  1.336
 8NE  C10  C3    single    1.500  0.020  1.500
 8NE  C10  F13   single    1.340  0.020  1.340
 8NE  C3   C4    aromatic  1.389  0.020  1.389
 8NE  C3   C2    aromatic  1.389  0.020  1.389
 8NE  C4   C5    aromatic  1.384  0.020  1.384
 8NE  C2   C1    aromatic  1.384  0.020  1.384
 8NE  C5   C6    aromatic  1.391  0.020  1.391
 8NE  C1   C6    aromatic  1.391  0.020  1.391
 8NE  C6   C7    single    1.475  0.020  1.475
 8NE  C7   N8    double    1.309  0.020  1.309
 8NE  C7   N9    single    1.309  0.020  1.309
 8NE  C1   H1    single    0.930  0.020  1.080
 8NE  C2   H2    single    0.930  0.020  1.080
 8NE  C4   H4    single    0.930  0.020  1.080
 8NE  C5   H5    single    0.930  0.020  1.080
 8NE  N8   HN8   single    0.860  0.020  1.020
 8NE  N9   HN9   single    0.860  0.020  1.020
 8NE  N9   HN9A  single    0.860  0.020  1.020
 8NE  N8   H3    single    0.860  0.020  1.020

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
 8NE  H1    C1   C6   120.95  3.000
 8NE  H1    C1   C2   119.17  3.000
 8NE  C6    C1   C2   119.86  3.000
 8NE  H2    C2   C3   121.26  3.000
 8NE  H2    C2   C1   118.87  3.000
 8NE  C3    C2   C1   119.86  3.000
 8NE  C10   C3   C4   119.71  3.000
 8NE  C4    C3   C2   120.35  3.000
 8NE  C10   C3   C2   119.90  3.000
 8NE  H4    C4   C5   118.84  3.000
 8NE  H4    C4   C3   121.30  3.000
 8NE  C5    C4   C3   119.86  3.000
 8NE  H5    C5   C6   120.94  3.000
 8NE  H5    C5   C4   119.17  3.000
 8NE  C6    C5   C4   119.87  3.000
 8NE  C7    C6   C5   119.87  3.000
 8NE  C7    C6   C1   119.93  3.000
 8NE  C5    C6   C1   120.20  3.000
 8NE  N9    C7   N8   122.07  3.000
 8NE  N9    C7   C6   119.00  3.000
 8NE  N8    C7   C6   118.93  3.000
 8NE  H3    N8   HN8  116.85  3.000
 8NE  H3    N8   C7   122.19  3.000
 8NE  HN8   N8   C7   120.82  3.000
 8NE  HN9A  N9   HN9  116.81  3.000
 8NE  HN9A  N9   C7   122.20  3.000
 8NE  HN9   N9   C7   120.85  3.000
 8NE  F13   C10  F12  106.97  3.000
 8NE  F13   C10  F11  107.06  3.000
 8NE  F12   C10  F11  107.30  3.000
 8NE  F13   C10  C3   111.04  3.000
 8NE  F12   C10  C3   112.02  3.000
 8NE  F11   C10  C3   112.14  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
 8NE  CONST_01  C4    C3   C2  C1    0.00   0.0  0
 8NE  CONST_02  C4    C5   C6  C1    0.00   0.0  0
 8NE  CONST_03  C5    C4   C3  C2    0.00   0.0  0
 8NE  CONST_04  C5    C6   C1  C2    0.00   0.0  0
 8NE  CONST_05  C6    C5   C4  C3    0.00   0.0  0
 8NE  CONST_06  C6    C1   C2  C3    0.00   0.0  0
 8NE  CONST_07  C10   C3   C2  C1  180.00   0.0  0
 8NE  CONST_08  C7    C6   C1  C2  180.00   0.0  0
 8NE  CONST_09  C7    C6   C5  C4  180.00   0.0  0
 8NE  CONST_10  C10   C3   C4  C5  180.00   0.0  0
 8NE  CONST_11  H5    C5   C6  C1  180.00   0.0  0
 8NE  CONST_12  H4    C4   C3  C2  180.00   0.0  0
 8NE  CONST_13  H1    C1   C2  C3  180.00   0.0  0
 8NE  CONST_14  H2    C2   C3  C4  180.00   0.0  0
 8NE  CONST_15  HN8   N8   C7  C6    0.00   0.0  0
 8NE  CONST_16  H3    N8   C7  C6  180.00   0.0  0
 8NE  CONST_17  HN9   N9   C7  C6    0.00   0.0  0
 8NE  CONST_18  HN9A  N9   C7  C6  180.00   0.0  0
 8NE  Var_01    N8    C7   C6  C1  140.02  30.0  2
 8NE  Var_02    F11   C10  C3  C2   29.33  30.0  3

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
 8NE  plan-1  C1    0.020
 8NE  plan-1  C2    0.020
 8NE  plan-1  C3    0.020
 8NE  plan-1  C4    0.020
 8NE  plan-1  C5    0.020
 8NE  plan-1  C6    0.020
 8NE  plan-1  C7    0.020
 8NE  plan-1  C10   0.020
 8NE  plan-1  H1    0.020
 8NE  plan-1  H2    0.020
 8NE  plan-1  H4    0.020
 8NE  plan-1  H5    0.020
 8NE  plan-2  C6    0.020
 8NE  plan-2  C7    0.020
 8NE  plan-2  N8    0.020
 8NE  plan-2  N9    0.020
 8NE  plan-2  HN8   0.020
 8NE  plan-2  HN9   0.020
 8NE  plan-2  HN9A  0.020
 8NE  plan-2  H3    0.020

