# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:53:08 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 5-(trifluoromethyl)pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cn1)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
 3B0  3B0  5-(trifluoromethyl)pyridin-2-amine  ligand  16  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3B0
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
 3B0  C01  C  CR16  0  -0.377   1.7915   1.2225  -0.0386
 3B0  F01  F  F     0  -0.313  -2.2926   1.0401   0.6857
 3B0  F02  F  F     0  -0.319  -2.2715   0.0690  -1.2288
 3B0  C02  C  CR6   0  -0.343  -0.2809   0.0280   0.0266
 3B0  C03  C  CR16  0  -0.155   0.4217   1.2373  -0.0075
 3B0  C04  C  CT    0   1.058  -1.7661   0.0039   0.0169
 3B0  F    F  F     0  -0.310  -2.2631  -1.1120   0.5662
 3B0  C05  C  CR16  0  -0.061   0.4608  -1.1415   0.0209
 3B0  N01  N  N     0  -0.459   1.7841  -1.1755  -0.0079
 3B0  C    C  CR6   0   0.479   2.4551  -0.0223  -0.0383
 3B0  N    N  NH2   0  -0.826   3.8013  -0.0917  -0.1008
 3B0  H1   H  HCR6  0   0.279   2.3572   2.1444  -0.0602
 3B0  H2   H  HCR6  0   0.280  -0.0977   2.1871  -0.0044
 3B0  H3   H  HCR6  0   0.273  -0.0282  -2.1095   0.0457
 3B0  H4   H  HNH2  0   0.393   4.2403  -0.9744   0.1003
 3B0  H5   H  HNH2  0   0.402   4.3482   0.7278   0.0987

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
 3B0  N    C    single    1.349  0.020  1.349
 3B0  N01  C    aromatic  1.335  0.020  1.335
 3B0  N01  C05  aromatic  1.324  0.020  1.324
 3B0  C    C01  aromatic  1.411  0.020  1.411
 3B0  C05  C02  aromatic  1.385  0.020  1.385
 3B0  C01  C03  aromatic  1.370  0.020  1.370
 3B0  C02  C03  aromatic  1.399  0.020  1.399
 3B0  C02  C04  single    1.485  0.020  1.485
 3B0  F02  C04  single    1.346  0.020  1.346
 3B0  C04  F01  single    1.341  0.020  1.341
 3B0  C04  F    single    1.339  0.020  1.339
 3B0  C01  H1   single    0.930  0.020  1.080
 3B0  C03  H2   single    0.930  0.020  1.080
 3B0  C05  H3   single    0.930  0.020  1.080
 3B0  N    H4   single    0.890  0.020  1.040
 3B0  N    H5   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
 3B0  H1   C01  C    120.39  3.000
 3B0  H1   C01  C03  120.93  3.000
 3B0  C    C01  C03  118.68  3.000
 3B0  C05  C02  C04  121.45  3.000
 3B0  C04  C02  C03  121.07  3.000
 3B0  C05  C02  C03  117.44  3.000
 3B0  H2   C03  C02  121.16  3.000
 3B0  H2   C03  C01  119.29  3.000
 3B0  C02  C03  C01  119.55  3.000
 3B0  F    C04  C02  112.45  3.000
 3B0  F    C04  F02  106.29  3.000
 3B0  C02  C04  F02  112.38  3.000
 3B0  F    C04  F01  107.07  3.000
 3B0  F02  C04  F01  106.07  3.000
 3B0  C02  C04  F01  112.13  3.000
 3B0  H3   C05  N01  115.35  3.000
 3B0  H3   C05  C02  120.79  3.000
 3B0  N01  C05  C02  123.86  3.000
 3B0  C    N01  C05  118.74  3.000
 3B0  N    C    N01  117.27  3.000
 3B0  N01  C    C01  121.73  3.000
 3B0  N    C    C01  120.98  3.000
 3B0  H5   N    H4   115.99  3.000
 3B0  H5   N    C    119.45  3.000
 3B0  H4   N    C    118.11  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
 3B0  CONST_01  C05  N01  C    C01    0.00   0.0  0
 3B0  CONST_02  C05  C02  C03  C01    0.00   0.0  0
 3B0  CONST_03  C    N01  C05  C02    0.00   0.0  0
 3B0  CONST_04  C    C01  C03  C02    0.00   0.0  0
 3B0  CONST_05  N01  C    C01  C03    0.00   0.0  0
 3B0  CONST_06  N01  C05  C02  C03    0.00   0.0  0
 3B0  CONST_07  C04  C02  C03  C01  180.00   0.0  0
 3B0  CONST_08  N    C    C01  C03  180.00   0.0  0
 3B0  CONST_09  N01  C05  C02  C04  180.00   0.0  0
 3B0  CONST_10  N    C    N01  C05  180.00   0.0  0
 3B0  CONST_11  H1   C01  C03  C02  180.00   0.0  0
 3B0  CONST_12  H3   C05  C02  C03  180.00   0.0  0
 3B0  CONST_13  H2   C03  C02  C05  180.00   0.0  0
 3B0  CONST_14  H4   N    C    C01  180.00   0.0  0
 3B0  Var_01    C05  C02  C04  F01  147.74  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
 3B0  plan-1  C01  0.020
 3B0  plan-1  C02  0.020
 3B0  plan-1  C03  0.020
 3B0  plan-1  C04  0.020
 3B0  plan-1  C05  0.020
 3B0  plan-1  N01  0.020
 3B0  plan-1  C    0.020
 3B0  plan-1  N    0.020
 3B0  plan-1  H1   0.020
 3B0  plan-1  H2   0.020
 3B0  plan-1  H3   0.020
 3B0  plan-2  C    0.020
 3B0  plan-2  N    0.020
 3B0  plan-2  H4   0.020
 3B0  plan-2  H5   0.020

