# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:33:13 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-methoxybenzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](O)(=O)=O
#
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
 4OS  4OS  '4-methoxybenzenesulfonic acid'  ligand  20  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4OS
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
 4OS  S    S  S     0   1.466   2.2087   0.1237  -0.1264
 4OS  OB1  O  OS    0  -0.644   2.7896  -1.0273  -0.7914
 4OS  OB2  O  OS    0  -0.641   2.5921   1.4479  -0.5755
 4OS  CG   C  CR6   0  -0.266   0.4656  -0.0141  -0.0819
 4OS  CD1  C  CR16  0  -0.203  -0.1200  -1.2769  -0.0081
 4OS  CD2  C  CR16  0  -0.206  -0.3173   1.1291  -0.1087
 4OS  CE1  C  CR16  0  -0.331  -1.4910  -1.3862   0.0416
 4OS  CE2  C  CR16  0  -0.374  -1.6974   1.0213  -0.0620
 4OS  CZ   C  CR6   0   0.412  -2.2937  -0.2381   0.0168
 4OS  OH   O  O2    0  -0.456  -3.6108  -0.4429   0.0694
 4OS  CH   C  CH3   0  -0.444  -4.4837   0.6744   0.0444
 4OS  HD1  H  HCR6  0   0.289   0.4858  -2.1729   0.0071
 4OS  HD2  H  HCR6  0   0.290   0.1310   2.1113  -0.1722
 4OS  HE1  H  HCR6  0   0.282  -1.9567  -2.3615   0.0987
 4OS  HE2  H  HCR6  0   0.297  -2.2893   1.9253  -0.0886
 4OS  HH1  H  HCH3  0   0.238  -4.3121   1.3413   0.8920
 4OS  HH2  H  HCH3  0   0.238  -4.3860   1.2430  -0.8830
 4OS  HH3  H  HCH3  0   0.267  -5.4919   0.2748   0.1080
 4OS  OXT  O  OS    0  -0.717   2.4924   0.0022   1.4479
 4OS  HXT  H  H     0   0.502   3.4460  -0.0652   1.6319

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
 4OS  S    OB1  double    1.451  0.020  1.451
 4OS  S    OB2  double    1.450  0.020  1.450
 4OS  S    OXT  single    1.604  0.020  1.604
 4OS  CG   CD2  aromatic  1.386  0.020  1.386
 4OS  CG   S    single    1.749  0.020  1.749
 4OS  CD1  CG   aromatic  1.394  0.020  1.394
 4OS  CD1  HD1  single    0.930  0.020  1.080
 4OS  CD2  CE2  aromatic  1.385  0.020  1.385
 4OS  CD2  HD2  single    0.930  0.020  1.080
 4OS  CE1  CD1  aromatic  1.376  0.020  1.376
 4OS  CE1  HE1  single    0.930  0.020  1.080
 4OS  CE2  HE2  single    0.930  0.020  1.080
 4OS  CZ   CE1  aromatic  1.401  0.020  1.401
 4OS  CZ   CE2  aromatic  1.396  0.020  1.396
 4OS  OH   CZ   single    1.334  0.020  1.334
 4OS  CH   OH   single    1.418  0.020  1.418
 4OS  CH   HH1  single    0.970  0.020  1.090
 4OS  CH   HH2  single    0.970  0.020  1.090
 4OS  CH   HH3  single    0.970  0.020  1.090
 4OS  OXT  HXT  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
 4OS  OXT  S    CG    98.36  3.000
 4OS  CG   S    OB2  110.08  3.000
 4OS  OXT  S    OB2  109.05  3.000
 4OS  CG   S    OB1  110.38  3.000
 4OS  OXT  S    OB1  108.60  3.000
 4OS  OB2  S    OB1  118.47  3.000
 4OS  CD2  CG   CD1  120.73  3.000
 4OS  CD1  CG   S    119.43  3.000
 4OS  CD2  CG   S    119.83  3.000
 4OS  HD1  CD1  CE1  119.45  3.000
 4OS  CE1  CD1  CG   119.50  3.000
 4OS  HD1  CD1  CG   121.06  3.000
 4OS  HD2  CD2  CE2  119.06  3.000
 4OS  HD2  CD2  CG   121.08  3.000
 4OS  CE2  CD2  CG   119.87  3.000
 4OS  HE1  CE1  CZ   119.53  3.000
 4OS  CZ   CE1  CD1  120.33  3.000
 4OS  HE1  CE1  CD1  120.14  3.000
 4OS  HE2  CE2  CZ   121.48  3.000
 4OS  CZ   CE2  CD2  119.86  3.000
 4OS  HE2  CE2  CD2  118.67  3.000
 4OS  OH   CZ   CE2  124.23  3.000
 4OS  OH   CZ   CE1  116.05  3.000
 4OS  CE2  CZ   CE1  119.71  3.000
 4OS  CH   OH   CZ   119.09  3.000
 4OS  HH3  CH   HH2  108.92  3.000
 4OS  HH3  CH   HH1  108.97  3.000
 4OS  HH2  CH   HH1  109.09  3.000
 4OS  HH3  CH   OH   106.28  3.000
 4OS  HH2  CH   OH   111.72  3.000
 4OS  HH1  CH   OH   111.76  3.000
 4OS  HXT  OXT  S    111.34  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
 4OS  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 4OS  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 4OS  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 4OS  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 4OS  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 4OS  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 4OS  CONST_07  CE2  CD2  CG   S     180.00   0.0  0
 4OS  CONST_08  CE1  CD1  CG   S     180.00   0.0  0
 4OS  CONST_09  OH   CZ   CE1  CD1   180.00   0.0  0
 4OS  CONST_10  OH   CZ   CE2  CD2   180.00   0.0  0
 4OS  CONST_11  HE2  CE2  CD2  CG    180.00   0.0  0
 4OS  CONST_12  HE1  CE1  CD1  CG    180.00   0.0  0
 4OS  CONST_13  HD2  CD2  CG   CD1   180.00   0.0  0
 4OS  CONST_14  HD1  CD1  CG   CD2   180.00   0.0  0
 4OS  Var_01    CD2  CG   S    OB1  -149.21  30.0  2
 4OS  Var_02    HH1  CH   OH   CZ    -60.59  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
 4OS  plan-1  S    0.020
 4OS  plan-1  CG   0.020
 4OS  plan-1  CD1  0.020
 4OS  plan-1  CD2  0.020
 4OS  plan-1  CE1  0.020
 4OS  plan-1  CE2  0.020
 4OS  plan-1  CZ   0.020
 4OS  plan-1  OH   0.020
 4OS  plan-1  HD1  0.020
 4OS  plan-1  HD2  0.020
 4OS  plan-1  HE1  0.020
 4OS  plan-1  HE2  0.020

