# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 06:10:15 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 1-hydroxy-2-sulfanylpyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[n+]1ccccc1S
#
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
 BEW  BEW  1-hydroxy-2-sulfanylpyridinium  ligand  14  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BEW
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
 BEW  C4   C  CR16  0  -0.364  -2.3320   0.0416   0.0571
 BEW  C5   C  CR16  0  -0.075  -1.8909  -1.2806   0.0955
 BEW  C6   C  CR16  0  -0.338  -0.5479  -1.5623  -0.0117
 BEW  N2   N  NR6   1  -0.169  -0.0986   0.7300  -0.1634
 BEW  O8   O  O     0  -0.504   0.7690   1.7479  -0.3527
 BEW  C3   C  CR16  0   0.086  -1.4081   1.0368  -0.0841
 BEW  C1   C  CR6   0   0.230   0.3752  -0.5296  -0.1478
 BEW  S7   S  S2    0  -0.016   2.0588  -0.9153  -0.2628
 BEW  H4   H  HCR6  0   0.322  -3.3781   0.2962   0.1265
 BEW  H5   H  HCR6  0   0.322  -2.6000  -2.0894   0.1995
 BEW  H6   H  HCR6  0   0.328  -0.1918  -2.5825  -0.0014
 BEW  HO8  H  H     0   0.518   0.9751   2.1125   0.5251
 BEW  H3   H  HCR6  0   0.367  -1.6510   2.0878  -0.1340
 BEW  HS7  H  HSH1  0   0.292   2.5334   0.2972  -0.5629

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
 BEW  C4  C5   aromatic  1.394  0.020  1.394
 BEW  C4  C3   aromatic  1.365  0.020  1.365
 BEW  C5  C6   aromatic  1.376  0.020  1.376
 BEW  C6  C1   aromatic  1.392  0.020  1.392
 BEW  N2  O8   single    1.351  0.020  1.351
 BEW  N2  C3   aromatic  1.347  0.020  1.347
 BEW  N2  C1   aromatic  1.346  0.020  1.346
 BEW  C1  S7   single    1.731  0.020  1.731
 BEW  C4  H4   single    0.930  0.020  1.080
 BEW  C5  H5   single    0.930  0.020  1.080
 BEW  C6  H6   single    0.930  0.020  1.080
 BEW  O8  HO8  single    0.850  0.020  0.980
 BEW  C3  H3   single    0.930  0.020  1.080
 BEW  S7  HS7  single    1.200  0.020  1.300

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
 BEW  H4   C4  C3  119.39  3.000
 BEW  H4   C4  C5  121.93  3.000
 BEW  C3   C4  C5  118.69  3.000
 BEW  H5   C5  C6  119.64  3.000
 BEW  H5   C5  C4  120.32  3.000
 BEW  C6   C5  C4  120.04  3.000
 BEW  H6   C6  C1  118.87  3.000
 BEW  H6   C6  C5  120.93  3.000
 BEW  C1   C6  C5  120.19  3.000
 BEW  C1   N2  C3  123.69  3.000
 BEW  C1   N2  O8  118.73  3.000
 BEW  C3   N2  O8  117.45  3.000
 BEW  HO8  O8  N2  106.99  3.000
 BEW  H3   C3  N2  115.95  3.000
 BEW  H3   C3  C4  124.20  3.000
 BEW  N2   C3  C4  119.85  3.000
 BEW  S7   C1  N2  123.38  3.000
 BEW  S7   C1  C6  119.09  3.000
 BEW  N2   C1  C6  117.52  3.000
 BEW  HS7  S7  C1   99.09  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
 BEW  CONST_01  C1  C6  C5  C4    0.00  0.0  0
 BEW  CONST_02  C1  N2  C3  C4    0.00  0.0  0
 BEW  CONST_03  N2  C3  C4  C5    0.00  0.0  0
 BEW  CONST_04  N2  C1  C6  C5    0.00  0.0  0
 BEW  CONST_05  C3  C4  C5  C6    0.00  0.0  0
 BEW  CONST_06  C3  N2  C1  C6    0.00  0.0  0
 BEW  CONST_07  O8  N2  C3  C4  180.00  0.0  0
 BEW  CONST_08  S7  C1  C6  C5  180.00  0.0  0
 BEW  CONST_09  O8  N2  C1  C6  180.00  0.0  0
 BEW  CONST_10  S7  C1  N2  C3  180.00  0.0  0
 BEW  CONST_11  H6  C6  C5  C4  180.00  0.0  0
 BEW  CONST_12  H3  C3  C4  C5  180.00  0.0  0
 BEW  CONST_13  H4  C4  C5  C6  180.00  0.0  0
 BEW  CONST_14  H5  C5  C4  C3  180.00  0.0  0

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
 BEW  plan-1  C4  0.020
 BEW  plan-1  C5  0.020
 BEW  plan-1  C6  0.020
 BEW  plan-1  N2  0.020
 BEW  plan-1  O8  0.020
 BEW  plan-1  C3  0.020
 BEW  plan-1  C1  0.020
 BEW  plan-1  S7  0.020
 BEW  plan-1  H4  0.020
 BEW  plan-1  H5  0.020
 BEW  plan-1  H6  0.020
 BEW  plan-1  H3  0.020

