# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 08:23:16 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: [3-(trifluoromethyl)phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(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
 OGZ  OGZ  '[3-(trifluoromethyl)phenyl]methanamine'  L-peptide  20  12  .  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_OGZ
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
 OGZ  C14  C  CH2   0  -0.344  14.9347   -9.8457  20.2790
 OGZ  C15  C  CR6   0   0.121  13.8796  -10.3401  21.2362
 OGZ  C17  C  CR16  0  -0.225  12.5425  -12.1337  22.1441
 OGZ  C16  C  CR16  0  -0.276  13.5302  -11.6875  21.2798
 OGZ  F1   F  F     0  -0.306  12.2509   -7.8294  24.0917
 OGZ  C18  C  CR16  0  -0.291  11.8933  -11.2458  22.9894
 OGZ  C19  C  CR6   0  -0.177  12.2458   -9.9020  22.9633
 OGZ  C20  C  CT    0   1.050  11.5366   -8.9364  23.8608
 OGZ  C21  C  CR16  0  -0.348  13.2292   -9.4545  22.0872
 OGZ  F    F  F     0  -0.310  11.2543   -9.4721  25.0555
 OGZ  F2   F  F     0  -0.316  10.3652   -8.5375  23.3387
 OGZ  N2   N  NH2   0  -0.790  16.0904  -10.7252  20.2613
 OGZ  H1   H  HCH2  0   0.219  15.1692   -8.8009  20.5215
 OGZ  H2   H  HCH2  0   0.243  14.5106   -9.8320  19.2709
 OGZ  H3   H  HCR6  0   0.263  12.2769  -13.1825  22.1655
 OGZ  H4   H  HCR6  0   0.256  14.0427  -12.3908  20.6357
 OGZ  H5   H  HCR6  0   0.270  11.1282  -11.6122  23.6613
 OGZ  H6   H  HCR6  0   0.264  13.5093   -8.4085  22.0630
 OGZ  H7   H  HNH2  0   0.354  16.7234  -10.4345  19.5278
 OGZ  H8   H  HNH2  0   0.344  16.6029  -10.6307  21.1292

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
 OGZ  C14  N2   single    1.452  0.020  1.452
 OGZ  C14  C15  single    1.508  0.020  1.508
 OGZ  C16  C15  aromatic  1.393  0.020  1.393
 OGZ  C16  C17  aromatic  1.386  0.020  1.386
 OGZ  C15  C21  aromatic  1.390  0.020  1.390
 OGZ  C17  C18  aromatic  1.387  0.020  1.387
 OGZ  C21  C19  aromatic  1.391  0.020  1.391
 OGZ  C18  C19  aromatic  1.390  0.020  1.390
 OGZ  C19  C20  single    1.497  0.020  1.497
 OGZ  F2   C20  single    1.343  0.020  1.343
 OGZ  C20  F1   single    1.338  0.020  1.338
 OGZ  C20  F    single    1.339  0.020  1.339
 OGZ  C14  H1   single    0.970  0.020  1.090
 OGZ  C14  H2   single    0.970  0.020  1.090
 OGZ  C17  H3   single    0.930  0.020  1.080
 OGZ  C16  H4   single    0.930  0.020  1.080
 OGZ  C18  H5   single    0.930  0.020  1.080
 OGZ  C21  H6   single    0.930  0.020  1.080
 OGZ  N2   H7   single    0.890  0.020  1.040
 OGZ  N2   H8   single    0.890  0.020  1.040

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
 OGZ  H2   C14  H1   105.93  3.000
 OGZ  H2   C14  N2   107.75  3.000
 OGZ  H1   C14  N2   114.15  3.000
 OGZ  H2   C14  C15  108.53  3.000
 OGZ  H1   C14  C15  108.74  3.000
 OGZ  N2   C14  C15  111.47  3.000
 OGZ  C21  C15  C16  118.69  3.000
 OGZ  C21  C15  C14  120.47  3.000
 OGZ  C16  C15  C14  120.84  3.000
 OGZ  H3   C17  C18  119.57  3.000
 OGZ  H3   C17  C16  119.94  3.000
 OGZ  C18  C17  C16  120.48  3.000
 OGZ  H4   C16  C17  119.94  3.000
 OGZ  H4   C16  C15  119.42  3.000
 OGZ  C17  C16  C15  120.64  3.000
 OGZ  H5   C18  C19  121.23  3.000
 OGZ  H5   C18  C17  119.50  3.000
 OGZ  C19  C18  C17  119.27  3.000
 OGZ  C21  C19  C20  120.33  3.000
 OGZ  C20  C19  C18  119.50  3.000
 OGZ  C21  C19  C18  120.15  3.000
 OGZ  F2   C20  F    106.36  3.000
 OGZ  F    C20  C19  112.13  3.000
 OGZ  F2   C20  C19  111.82  3.000
 OGZ  F    C20  F1   106.83  3.000
 OGZ  F2   C20  F1   106.68  3.000
 OGZ  C19  C20  F1   112.61  3.000
 OGZ  H6   C21  C19  120.50  3.000
 OGZ  H6   C21  C15  118.73  3.000
 OGZ  C19  C21  C15  120.76  3.000
 OGZ  H8   N2   H7   106.14  3.000
 OGZ  H8   N2   C14  109.62  3.000
 OGZ  H7   N2   C14  109.44  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
 OGZ  CONST_01  C18  C17  C16  C15    0.00   0.0  0
 OGZ  CONST_02  C18  C19  C21  C15    0.00   0.0  0
 OGZ  CONST_03  C21  C15  C16  C17    0.00   0.0  0
 OGZ  CONST_04  C21  C19  C18  C17    0.00   0.0  0
 OGZ  CONST_05  C19  C21  C15  C16    0.00   0.0  0
 OGZ  CONST_06  C19  C18  C17  C16    0.00   0.0  0
 OGZ  CONST_07  C17  C16  C15  C14  180.00   0.0  0
 OGZ  CONST_08  C19  C21  C15  C14  180.00   0.0  0
 OGZ  CONST_09  C20  C19  C21  C15  180.00   0.0  0
 OGZ  CONST_10  C20  C19  C18  C17  180.00   0.0  0
 OGZ  CONST_11  H3   C17  C16  C15  180.00   0.0  0
 OGZ  CONST_12  H6   C21  C15  C16  180.00   0.0  0
 OGZ  CONST_13  H5   C18  C17  C16  180.00   0.0  0
 OGZ  CONST_14  H4   C16  C17  C18  180.00   0.0  0
 OGZ  Var_01    N2   C14  C15  C16  -44.13  30.0  2
 OGZ  Var_02    C21  C19  C20  F1   -23.77  30.0  2
 OGZ  Var_03    H7   N2   C14  C15  172.76  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
 OGZ  plan-1  C14  0.020
 OGZ  plan-1  C15  0.020
 OGZ  plan-1  C17  0.020
 OGZ  plan-1  C16  0.020
 OGZ  plan-1  C18  0.020
 OGZ  plan-1  C19  0.020
 OGZ  plan-1  C20  0.020
 OGZ  plan-1  C21  0.020
 OGZ  plan-1  H3   0.020
 OGZ  plan-1  H4   0.020
 OGZ  plan-1  H5   0.020
 OGZ  plan-1  H6   0.020

