# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 00:23:22 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: ~{N}-methylpyridine-3-carbothioamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=S)c1cccnc1
#
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
 OWH  OWH  ~{N}-methylpyridine-3-carbothioamide  ligand  18  10  .  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_OWH
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
 OWH  C01  C  CH3   0  -0.509  11.1279  22.2874  -6.3365
 OWH  C03  C  C     0   0.160  10.5961  24.6525  -6.0287
 OWH  C04  C  CR6   0  -0.030  11.0787  26.0399  -6.2200
 OWH  C05  C  CR16  0  -0.081  12.4275  26.3656  -6.0806
 OWH  C07  C  CR16  0  -0.055  12.0500  28.5638  -6.5241
 OWH  C08  C  CR16  0  -0.319  10.6866  28.3526  -6.6802
 OWH  C09  C  CR16  0  -0.156  10.1928  27.0722  -6.5160
 OWH  N02  N  NH1   0  -0.552  11.3944  23.6987  -6.4750
 OWH  N06  N  N     0  -0.397  12.9042  27.5946  -6.2222
 OWH  S10  S  S1    0  -0.348   9.1460  24.3449  -5.2711
 OWH  H1   H  HCH3  0   0.260  11.9768  21.7406  -6.7354
 OWH  H2   H  HCH3  0   0.252  10.9868  22.0223  -5.2892
 OWH  H3   H  HCH3  0   0.251  10.2280  22.0023  -6.8824
 OWH  H4   H  HCR6  0   0.272  13.1527  25.6042  -5.8122
 OWH  H5   H  HCR6  0   0.274  12.4659  29.5578  -6.6435
 OWH  H6   H  HCR6  0   0.280  10.0304  29.1767  -6.9229
 OWH  H7   H  HCR6  0   0.274   9.1357  26.8660  -6.6184
 OWH  H8   H  HNH1  0   0.424  12.2139  23.9584  -7.0033

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
 OWH  C08  C07  aromatic  1.388  0.020  1.388
 OWH  C08  C09  aromatic  1.382  0.020  1.382
 OWH  C07  N06  aromatic  1.327  0.020  1.327
 OWH  C09  C04  aromatic  1.392  0.020  1.392
 OWH  N02  C01  single    1.443  0.020  1.443
 OWH  N02  C03  single    1.321  0.020  1.321
 OWH  N06  C05  aromatic  1.326  0.020  1.326
 OWH  C04  C05  aromatic  1.395  0.020  1.395
 OWH  C04  C03  single    1.481  0.020  1.481
 OWH  C03  S10  double    1.665  0.020  1.665
 OWH  C01  H1   single    0.970  0.020  1.090
 OWH  C01  H2   single    0.970  0.020  1.090
 OWH  C01  H3   single    0.970  0.020  1.090
 OWH  C05  H4   single    0.930  0.020  1.080
 OWH  C07  H5   single    0.930  0.020  1.080
 OWH  C08  H6   single    0.930  0.020  1.080
 OWH  C09  H7   single    0.930  0.020  1.080
 OWH  N02  H8   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
 OWH  H3   C01  H2   108.11  3.000
 OWH  H3   C01  H1   109.24  3.000
 OWH  H2   C01  H1   109.38  3.000
 OWH  H3   C01  N02  111.11  3.000
 OWH  H2   C01  N02  110.75  3.000
 OWH  H1   C01  N02  108.23  3.000
 OWH  S10  C03  N02  123.13  3.000
 OWH  S10  C03  C04  121.04  3.000
 OWH  N02  C03  C04  115.82  3.000
 OWH  C09  C04  C05  117.62  3.000
 OWH  C05  C04  C03  121.39  3.000
 OWH  C09  C04  C03  120.97  3.000
 OWH  H4   C05  N06  115.88  3.000
 OWH  H4   C05  C04  120.48  3.000
 OWH  N06  C05  C04  123.61  3.000
 OWH  H5   C07  N06  116.61  3.000
 OWH  H5   C07  C08  120.25  3.000
 OWH  N06  C07  C08  123.14  3.000
 OWH  H6   C08  C09  121.07  3.000
 OWH  H6   C08  C07  120.35  3.000
 OWH  C09  C08  C07  118.58  3.000
 OWH  H7   C09  C08  120.96  3.000
 OWH  H7   C09  C04  120.04  3.000
 OWH  C08  C09  C04  119.00  3.000
 OWH  H8   N02  C03  118.79  3.000
 OWH  H8   N02  C01  116.88  3.000
 OWH  C03  N02  C01  124.19  3.000
 OWH  C07  N06  C05  118.03  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
 OWH  CONST_01  C07  C08  C09  C04     0.00   0.0  0
 OWH  CONST_02  C07  N06  C05  C04     0.00   0.0  0
 OWH  CONST_03  C08  C07  N06  C05     0.00   0.0  0
 OWH  CONST_04  C08  C09  C04  C05     0.00   0.0  0
 OWH  CONST_05  N06  C07  C08  C09     0.00   0.0  0
 OWH  CONST_06  N06  C05  C04  C09     0.00   0.0  0
 OWH  CONST_07  C08  C09  C04  C03   180.00   0.0  0
 OWH  CONST_08  N06  C05  C04  C03   180.00   0.0  0
 OWH  CONST_09  H6   C08  C09  C04   180.00   0.0  0
 OWH  CONST_10  H5   C07  N06  C05   180.00   0.0  0
 OWH  CONST_11  H7   C09  C04  C05   180.00   0.0  0
 OWH  CONST_12  H4   C05  N06  C07   180.00   0.0  0
 OWH  Var_01    N02  C03  C04  C05   -37.59  30.0  2
 OWH  Var_02    C04  C03  N02  C01   177.49  30.0  2
 OWH  Var_03    H1   C01  N02  C03  -176.45  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
 OWH  plan-1  C03  0.020
 OWH  plan-1  C04  0.020
 OWH  plan-1  C05  0.020
 OWH  plan-1  C07  0.020
 OWH  plan-1  C08  0.020
 OWH  plan-1  C09  0.020
 OWH  plan-1  N06  0.020
 OWH  plan-1  H4   0.020
 OWH  plan-1  H5   0.020
 OWH  plan-1  H6   0.020
 OWH  plan-1  H7   0.020
 OWH  plan-2  C03  0.020
 OWH  plan-2  C04  0.020
 OWH  plan-2  N02  0.020
 OWH  plan-2  S10  0.020

