# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:55:52 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 3-chloro-4-methoxybenzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1Cl)[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
 BSZ  BSZ  '3-chloro-4-methoxybenzenesulfonic acid'  ligand  20  13  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BSZ
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
 BSZ  S    S   S     0   1.471   2.5774   0.0528   0.1637
 BSZ  CL   CL  CL    0  -0.086  -2.4542   2.0093   0.0606
 BSZ  CG   C   CR6   0  -0.273   0.8455  -0.2071   0.0938
 BSZ  CH   C   CH3   0  -0.445  -3.8073  -2.0256  -0.0734
 BSZ  OH   O   O2    0  -0.441  -3.2208  -0.7320  -0.0304
 BSZ  CZ   C   CR6   0   0.487  -1.8989  -0.6283   0.0035
 BSZ  OB1  O   OS    0  -0.637   2.8565   1.3856   0.6596
 BSZ  OB2  O   OS    0  -0.638   3.2202  -1.0771   0.8051
 BSZ  CD1  C   CR16  0  -0.199   0.3500  -1.5005   0.0468
 BSZ  CD2  C   CR16  0  -0.176  -0.0095   0.8890   0.0958
 BSZ  CE1  C   CR16  0  -0.384  -1.0164  -1.7091   0.0003
 BSZ  CE2  C   CR6   0  -0.142  -1.3686   0.6708   0.0510
 BSZ  OXT  O   OS    0  -0.714   2.8861   0.0023  -1.4069
 BSZ  HH   H   HCH3  0   0.243  -3.5090  -2.5690  -0.9718
 BSZ  HHA  H   HCH3  0   0.243  -3.5451  -2.6129   0.8085
 BSZ  HHB  H   HCH3  0   0.272  -4.8819  -1.8699  -0.0911
 BSZ  HD1  H   HCR6  0   0.298   1.0131  -2.3545   0.0511
 BSZ  HD2  H   HCR6  0   0.307   0.3700   1.9009   0.1384
 BSZ  HE1  H   HCR6  0   0.308  -1.3856  -2.7244  -0.0341
 BSZ  HXT  H   H     0   0.505   3.8429   0.0575  -1.5810

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
 BSZ  S    CG   single    1.753  0.020  1.753
 BSZ  S    OB1  double    1.449  0.020  1.449
 BSZ  S    OB2  double    1.450  0.020  1.450
 BSZ  S    OXT  single    1.601  0.020  1.601
 BSZ  CL   CE2  single    1.723  0.020  1.723
 BSZ  CG   CD1  aromatic  1.386  0.020  1.386
 BSZ  CG   CD2  aromatic  1.390  0.020  1.390
 BSZ  CH   OH   single    1.421  0.020  1.421
 BSZ  OH   CZ   single    1.326  0.020  1.326
 BSZ  CZ   CE1  aromatic  1.395  0.020  1.395
 BSZ  CZ   CE2  aromatic  1.404  0.020  1.404
 BSZ  CD1  CE1  aromatic  1.383  0.020  1.383
 BSZ  CD2  CE2  aromatic  1.377  0.020  1.377
 BSZ  CH   HH   single    0.970  0.020  1.090
 BSZ  CH   HHA  single    0.970  0.020  1.090
 BSZ  CH   HHB  single    0.970  0.020  1.090
 BSZ  CD1  HD1  single    0.930  0.020  1.080
 BSZ  CD2  HD2  single    0.930  0.020  1.080
 BSZ  CE1  HE1  single    0.930  0.020  1.080
 BSZ  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
 BSZ  OXT  S    OB2  108.90  3.000
 BSZ  OXT  S    OB1  109.12  3.000
 BSZ  OB2  S    OB1  118.69  3.000
 BSZ  OXT  S    CG    98.44  3.000
 BSZ  OB2  S    CG   109.89  3.000
 BSZ  OB1  S    CG   109.89  3.000
 BSZ  CD2  CG   CD1  121.07  3.000
 BSZ  CD2  CG   S    119.39  3.000
 BSZ  CD1  CG   S    119.54  3.000
 BSZ  HHB  CH   HHA  109.15  3.000
 BSZ  HHB  CH   HH   109.17  3.000
 BSZ  HHA  CH   HH   109.36  3.000
 BSZ  HHB  CH   OH   106.16  3.000
 BSZ  HHA  CH   OH   111.48  3.000
 BSZ  HH   CH   OH   111.43  3.000
 BSZ  CZ   OH   CH   118.90  3.000
 BSZ  CE2  CZ   CE1  118.55  3.000
 BSZ  CE2  CZ   OH   116.72  3.000
 BSZ  CE1  CZ   OH   124.73  3.000
 BSZ  HD1  CD1  CE1  119.14  3.000
 BSZ  HD1  CD1  CG   121.18  3.000
 BSZ  CE1  CD1  CG   119.67  3.000
 BSZ  HD2  CD2  CE2  119.72  3.000
 BSZ  HD2  CD2  CG   121.47  3.000
 BSZ  CE2  CD2  CG   118.81  3.000
 BSZ  HE1  CE1  CD1  118.69  3.000
 BSZ  HE1  CE1  CZ   120.78  3.000
 BSZ  CD1  CE1  CZ   120.53  3.000
 BSZ  CD2  CE2  CZ   121.36  3.000
 BSZ  CD2  CE2  CL   119.89  3.000
 BSZ  CZ   CE2  CL   118.75  3.000
 BSZ  HXT  OXT  S    111.27  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
 BSZ  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 BSZ  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 BSZ  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 BSZ  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 BSZ  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 BSZ  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 BSZ  CONST_07  CE1  CD1  CG   S     180.00   0.0  0
 BSZ  CONST_08  CE2  CD2  CG   S     180.00   0.0  0
 BSZ  CONST_09  CE1  CZ   CE2  CL    180.00   0.0  0
 BSZ  CONST_10  CG   CD2  CE2  CL    180.00   0.0  0
 BSZ  CONST_11  CD1  CE1  CZ   OH    180.00   0.0  0
 BSZ  CONST_12  CD2  CE2  CZ   OH    180.00   0.0  0
 BSZ  CONST_13  HE1  CE1  CD1  CG    180.00   0.0  0
 BSZ  CONST_14  HD1  CD1  CE1  CZ    180.00   0.0  0
 BSZ  CONST_15  HD2  CD2  CE2  CZ    180.00   0.0  0
 BSZ  Var_01    CE1  CZ   OH   CH      0.00  30.0  2
 BSZ  Var_02    CD1  CG   S    OB1  -160.47  30.0  2
 BSZ  Var_03    HH   CH   OH   CZ    -61.49  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
 BSZ  plan-1  S    0.020
 BSZ  plan-1  CL   0.020
 BSZ  plan-1  CG   0.020
 BSZ  plan-1  OH   0.020
 BSZ  plan-1  CZ   0.020
 BSZ  plan-1  CD1  0.020
 BSZ  plan-1  CD2  0.020
 BSZ  plan-1  CE1  0.020
 BSZ  plan-1  CE2  0.020
 BSZ  plan-1  HD1  0.020
 BSZ  plan-1  HD2  0.020
 BSZ  plan-1  HE1  0.020

