# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 15:53:28 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1C=CC=C(C1=S)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
 3FH  3FH  1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione  ligand  16  12  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3FH
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
 3FH  S1  S  S1    0  -0.301   0.6000   2.0150   0.0545
 3FH  C1  C  CR6   0   0.173   0.7862   0.3589   0.0605
 3FH  C2  C  CR6   0  -0.262  -0.2685  -0.6064   0.0208
 3FH  C6  C  CT    0   1.058  -1.6892  -0.1219  -0.0188
 3FH  F1  F  F     0  -0.398  -2.0117   0.5863   1.0679
 3FH  F2  F  F     0  -0.222  -1.9423   0.6377  -1.0874
 3FH  F3  F  F     0  -0.353  -2.5499  -1.1463  -0.0725
 3FH  C3  C  CR16  0  -0.118  -0.0125  -1.9521   0.0305
 3FH  C4  C  CR16  0  -0.381   1.3030  -2.4325   0.0724
 3FH  C5  C  CR16  0   0.108   2.3130  -1.5255   0.1072
 3FH  N1  N  NR6   0  -0.196   2.0399  -0.2061   0.0948
 3FH  O1  O  OH1   0  -0.538   3.1015   0.6228   0.2093
 3FH  H1  H  HCR6  0   0.313  -0.8205  -2.6689   0.0039
 3FH  H2  H  HCR6  0   0.267   1.5200  -3.4889   0.0801
 3FH  H3  H  HCR6  0   0.345   3.3588  -1.7920   0.1499
 3FH  H4  H  HOH1  0   0.504   3.3505   0.8850  -0.6909

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
 3FH  C5  C4  double  1.358  0.020  1.358
 3FH  C5  N1  single  1.347  0.020  1.347
 3FH  C4  C3  single  1.401  0.020  1.401
 3FH  O1  N1  single  1.352  0.020  1.352
 3FH  N1  C1  single  1.376  0.020  1.376
 3FH  C3  C2  double  1.370  0.020  1.370
 3FH  C1  C2  single  1.430  0.020  1.430
 3FH  C1  S1  double  1.667  0.020  1.667
 3FH  C2  C6  single  1.502  0.020  1.502
 3FH  F2  C6  single  1.335  0.020  1.335
 3FH  F1  C6  single  1.337  0.020  1.337
 3FH  C6  F3  single  1.339  0.020  1.339
 3FH  C3  H1  single  0.930  0.020  1.080
 3FH  C4  H2  single  0.930  0.020  1.080
 3FH  C5  H3  single  0.930  0.020  1.080
 3FH  O1  H4  single  0.850  0.020  0.980

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
 3FH  N1  C1  C2  113.30  3.000
 3FH  C2  C1  S1  126.02  3.000
 3FH  N1  C1  S1  120.67  3.000
 3FH  C3  C2  C6  119.60  3.000
 3FH  C6  C2  C1  118.73  3.000
 3FH  C3  C2  C1  121.67  3.000
 3FH  F3  C6  F2  106.33  3.000
 3FH  F3  C6  F1  106.43  3.000
 3FH  F2  C6  F1  107.67  3.000
 3FH  F3  C6  C2  111.25  3.000
 3FH  F1  C6  C2  112.20  3.000
 3FH  F2  C6  C2  112.58  3.000
 3FH  H1  C3  C4  118.38  3.000
 3FH  H1  C3  C2  120.79  3.000
 3FH  C4  C3  C2  120.83  3.000
 3FH  H2  C4  C5  120.29  3.000
 3FH  H2  C4  C3  121.67  3.000
 3FH  C5  C4  C3  118.04  3.000
 3FH  H3  C5  N1  115.99  3.000
 3FH  H3  C5  C4  123.81  3.000
 3FH  N1  C5  C4  120.20  3.000
 3FH  O1  N1  C5  116.13  3.000
 3FH  O1  N1  C1  117.78  3.000
 3FH  C5  N1  C1  125.96  3.000
 3FH  H4  O1  N1  106.78  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
 3FH  Var_01  F2  C6  C2  C1  59.86  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
 3FH  plan-1  S1  0.020
 3FH  plan-1  C1  0.020
 3FH  plan-1  C2  0.020
 3FH  plan-1  C6  0.020
 3FH  plan-1  C3  0.020
 3FH  plan-1  C4  0.020
 3FH  plan-1  C5  0.020
 3FH  plan-1  N1  0.020
 3FH  plan-1  O1  0.020
 3FH  plan-1  H1  0.020
 3FH  plan-1  H2  0.020
 3FH  plan-1  H3  0.020

