# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 11:01:37 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 1-hydroxy-6-methylpyridine-2(1H)-thione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC=CC(=S)N1O
#
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
 6MH  6MH  1-hydroxy-6-methylpyridine-2(1H)-thione  ligand  16  9  .  2022-07-23  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_6MH
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
 6MH  C6  C  CH3   0  -0.708   2.5658   1.2749  -0.0591
 6MH  C5  C  CR6   0   0.389   1.5418   0.1943  -0.0529
 6MH  C4  C  CR16  0  -0.416   1.8470  -1.1436  -0.1010
 6MH  C3  C  CR16  0  -0.092   0.8211  -2.0901  -0.0894
 6MH  C2  C  CR16  0  -0.384  -0.4889  -1.6880  -0.0312
 6MH  C1  C  CR6   0   0.190  -0.8247  -0.3259   0.0171
 6MH  S1  S  S1    0  -0.401  -2.3926   0.3129   0.0884
 6MH  N1  N  NR6   0  -0.204   0.2357   0.5401   0.0034
 6MH  O1  O  OH1   0  -0.514  -0.0203   1.8621   0.0490
 6MH  H1  H  HCH3  0   0.275   2.5064   1.8872   0.8410
 6MH  H2  H  HCH3  0   0.268   3.5561   0.8304  -0.1050
 6MH  H3  H  HCH3  0   0.275   2.4463   1.9356  -0.9181
 6MH  H4  H  HCR6  0   0.289   2.8841  -1.4406  -0.1487
 6MH  H5  H  HCR6  0   0.288   1.0598  -3.1443  -0.1271
 6MH  H6  H  HCR6  0   0.291  -1.2962  -2.4049  -0.0218
 6MH  H7  H  HOH1  0   0.454  -1.0120   1.9012   0.0805

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
 6MH  C6  C5  single  1.489  0.020  1.489
 6MH  O1  N1  single  1.347  0.020  1.347
 6MH  C5  N1  single  1.352  0.020  1.352
 6MH  C5  C4  double  1.373  0.020  1.373
 6MH  N1  C1  single  1.369  0.020  1.369
 6MH  C4  C3  single  1.396  0.020  1.396
 6MH  C1  S1  double  1.695  0.020  1.695
 6MH  C1  C2  single  1.404  0.020  1.404
 6MH  C3  C2  double  1.371  0.020  1.371
 6MH  C6  H1  single  0.970  0.020  1.090
 6MH  C6  H2  single  0.970  0.020  1.090
 6MH  C6  H3  single  0.970  0.020  1.090
 6MH  C4  H4  single  0.930  0.020  1.080
 6MH  C3  H5  single  0.930  0.020  1.080
 6MH  C2  H6  single  0.930  0.020  1.080
 6MH  O1  H7  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
 6MH  H3  C6  H2  108.34  3.000
 6MH  H3  C6  H1  107.71  3.000
 6MH  H2  C6  H1  108.32  3.000
 6MH  H3  C6  C5  111.58  3.000
 6MH  H2  C6  C5  109.28  3.000
 6MH  H1  C6  C5  111.51  3.000
 6MH  N1  C5  C4  117.72  3.000
 6MH  C4  C5  C6  123.66  3.000
 6MH  N1  C5  C6  118.62  3.000
 6MH  H4  C4  C3  121.31  3.000
 6MH  H4  C4  C5  118.88  3.000
 6MH  C3  C4  C5  119.81  3.000
 6MH  H5  C3  C2  119.87  3.000
 6MH  H5  C3  C4  119.90  3.000
 6MH  C2  C3  C4  120.23  3.000
 6MH  H6  C2  C1  117.72  3.000
 6MH  H6  C2  C3  121.32  3.000
 6MH  C1  C2  C3  120.96  3.000
 6MH  N1  C1  S1  118.59  3.000
 6MH  S1  C1  C2  126.06  3.000
 6MH  N1  C1  C2  115.35  3.000
 6MH  O1  N1  C1  118.24  3.000
 6MH  C1  N1  C5  125.93  3.000
 6MH  O1  N1  C5  115.83  3.000
 6MH  H7  O1  N1  103.27  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
 6MH  Var_01  H1  C6  C5  C4  -119.81  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
 6MH  plan-1  C6  0.020
 6MH  plan-1  C5  0.020
 6MH  plan-1  C4  0.020
 6MH  plan-1  C3  0.020
 6MH  plan-1  C2  0.020
 6MH  plan-1  C1  0.020
 6MH  plan-1  S1  0.020
 6MH  plan-1  N1  0.020
 6MH  plan-1  O1  0.020
 6MH  plan-1  H4  0.020
 6MH  plan-1  H5  0.020
 6MH  plan-1  H6  0.020

