# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:03:38 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-sulfanylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1S
#
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
 JKE  JKE  '2-sulfanylbenzoic acid   '  ligand  15  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JKE
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
 JKE  SD   S  S2     0  -0.558   0.2688   2.3849  -0.3489
 JKE  CZ   C  CR6    0  -0.168  -0.0458  -0.3983  -0.1117
 JKE  CD1  C  CR16   0  -0.273  -2.0285   0.9731  -0.0992
 JKE  OD1  O  O      0  -0.607   2.2619   0.3075  -0.2991
 JKE  CD2  C  CR16   0  -0.284  -2.2472  -1.4130   0.1034
 JKE  OD2  O  OC    -1  -0.477   1.8473  -1.8290  -0.1277
 JKE  CE1  C  CR6    0  -0.084  -0.6221   0.8968  -0.1779
 JKE  CE2  C  CR16   0  -0.247  -0.8754  -1.5202   0.0277
 JKE  CG1  C  CR16   0  -0.238  -2.8229  -0.1445   0.0369
 JKE  HSD  H  HSH1   0   0.423   1.7708   1.1916  -0.3352
 JKE  HD1  H  HCR6   0   0.245  -2.4886   1.9522  -0.1489
 JKE  HD2  H  HCR6   0   0.248  -2.8626  -2.2958   0.2128
 JKE  HE2  H  HCR6   0   0.251  -0.4186  -2.4994   0.0776
 JKE  HG1  H  HCR6   0   0.252  -3.8987  -0.0308   0.0923
 JKE  CG   C  C      0   0.516   1.4166  -0.6930  -0.1800

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
 JKE  SD   CE1  single    1.743  0.020  1.743
 JKE  SD   HSD  single    1.200  0.020  1.300
 JKE  CG   CZ   single    1.493  0.020  1.493
 JKE  CG   OD1  deloc     1.315  0.020  1.315
 JKE  CG   OD2  deloc     1.216  0.020  1.216
 JKE  CZ   CE1  aromatic  1.419  0.020  1.419
 JKE  CZ   CE2  aromatic  1.402  0.020  1.402
 JKE  CD1  CE1  aromatic  1.411  0.020  1.411
 JKE  CD1  CG1  aromatic  1.378  0.020  1.378
 JKE  CD1  HD1  single    0.930  0.020  1.080
 JKE  CD2  CE2  aromatic  1.378  0.020  1.378
 JKE  CD2  CG1  aromatic  1.395  0.020  1.395
 JKE  CD2  HD2  single    0.930  0.020  1.080
 JKE  CE2  HE2  single    0.930  0.020  1.080
 JKE  CG1  HG1  single    0.930  0.020  1.080

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
 JKE  HSD  SD   CE1   82.44  3.000
 JKE  CE2  CZ   CE1  119.64  3.000
 JKE  CE2  CZ   CG   115.21  3.000
 JKE  CE1  CZ   CG   125.15  3.000
 JKE  HD1  CD1  CG1  119.53  3.000
 JKE  HD1  CD1  CE1  118.03  3.000
 JKE  CG1  CD1  CE1  122.44  3.000
 JKE  HD2  CD2  CG1  120.81  3.000
 JKE  HD2  CD2  CE2  120.56  3.000
 JKE  CG1  CD2  CE2  118.63  3.000
 JKE  CD1  CE1  CZ   116.85  3.000
 JKE  CD1  CE1  SD   117.96  3.000
 JKE  CZ   CE1  SD   125.19  3.000
 JKE  HE2  CE2  CD2  119.23  3.000
 JKE  HE2  CE2  CZ   118.62  3.000
 JKE  CD2  CE2  CZ   122.15  3.000
 JKE  HG1  CG1  CD2  120.21  3.000
 JKE  HG1  CG1  CD1  119.50  3.000
 JKE  CD2  CG1  CD1  120.29  3.000
 JKE  OD2  CG   OD1  119.14  3.000
 JKE  OD2  CG   CZ   121.95  3.000
 JKE  OD1  CG   CZ   118.91  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
 JKE  CONST_01  CG1  CD1  CE1  CZ     0.00   0.0  0
 JKE  CONST_02  CG1  CD2  CE2  CZ     0.00   0.0  0
 JKE  CONST_03  CE2  CZ   CE1  CD1    0.00   0.0  0
 JKE  CONST_04  CE2  CD2  CG1  CD1    0.00   0.0  0
 JKE  CONST_05  CE1  CZ   CE2  CD2    0.00   0.0  0
 JKE  CONST_06  CE1  CD1  CG1  CD2    0.00   0.0  0
 JKE  CONST_07  CE2  CZ   CE1  SD   180.00   0.0  0
 JKE  CONST_08  CG1  CD1  CE1  SD   180.00   0.0  0
 JKE  CONST_09  CD1  CE1  CZ   CG   180.00   0.0  0
 JKE  CONST_10  CD2  CE2  CZ   CG   180.00   0.0  0
 JKE  CONST_11  HD1  CD1  CE1  CZ   180.00   0.0  0
 JKE  CONST_12  HD2  CD2  CE2  CZ   180.00   0.0  0
 JKE  CONST_13  HE2  CE2  CZ   CE1  180.00   0.0  0
 JKE  CONST_14  HG1  CG1  CD1  CE1  180.00   0.0  0
 JKE  Var_01    CE1  CZ   CG   OD1    0.63  30.0  2

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
 JKE  plan-1  SD   0.020
 JKE  plan-1  CZ   0.020
 JKE  plan-1  CD1  0.020
 JKE  plan-1  CD2  0.020
 JKE  plan-1  CE1  0.020
 JKE  plan-1  CE2  0.020
 JKE  plan-1  CG1  0.020
 JKE  plan-1  HD1  0.020
 JKE  plan-1  HD2  0.020
 JKE  plan-1  HE2  0.020
 JKE  plan-1  HG1  0.020
 JKE  plan-1  CG   0.020
 JKE  plan-2  CZ   0.020
 JKE  plan-2  OD1  0.020
 JKE  plan-2  OD2  0.020
 JKE  plan-2  CG   0.020

