# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:19:24 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-tert-butylbenzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(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
 BBS  BBS  '4-tert-butylbenzenesulfonic acid'  ligand  28  14  .  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_BBS
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
 BBS  C1   C  CH3   0  -0.669   1.4263   0.0887   3.8676
 BBS  C2   C  CT    0  -0.176   0.0157   0.0292   3.2814
 BBS  C3   C  CH3   0  -0.630  -0.6803  -1.2311   3.8133
 BBS  C4   C  CH3   0  -0.634  -0.7504   1.2767   3.7428
 BBS  CD2  C  CR16  0  -0.298  -1.1889  -0.0259   1.0646
 BBS  CE2  C  CR16  0  -0.209  -1.2348  -0.0668  -0.3163
 BBS  CZ   C  CR6   0  -0.259  -0.0420  -0.1064  -1.0267
 BBS  CE1  C  CR16  0  -0.196   1.1788  -0.1078  -0.3714
 BBS  CD1  C  CR16  0  -0.327   1.2011  -0.0612   1.0143
 BBS  CG   C  CR6   0   0.214   0.0240  -0.0176   1.7594
 BBS  O1   O  OS    0  -0.641   1.1030  -0.8063  -3.2971
 BBS  O2   O  OS    0  -0.640  -1.3800  -0.6024  -3.2377
 BBS  O3   O  OS    0  -0.716   0.0454   1.4288  -3.0441
 BBS  H11  H  HCH3  0   0.234   1.9700   0.9745   3.5345
 BBS  H12  H  HCH3  0   0.243   1.3652   0.1333   4.9558
 BBS  H13  H  HCH3  0   0.234   2.0186  -0.7905   3.6092
 BBS  H31  H  HCH3  0   0.233  -0.1673  -2.1350   3.4807
 BBS  H32  H  HCH3  0   0.233  -0.6799  -1.2279   4.9048
 BBS  H33  H  HCH3  0   0.231  -1.7188  -1.2971   3.4864
 BBS  H41  H  HCH3  0   0.233  -0.2992   2.1864   3.3439
 BBS  H42  H  HCH3  0   0.231  -1.7961   1.2576   3.4346
 BBS  H43  H  HCH3  0   0.234  -0.7330   1.3441   4.8321
 BBS  HD2  H  HCR6  0   0.265  -2.1247  -0.0006   1.6077
 BBS  HE2  H  HCR6  0   0.285  -2.1896  -0.0719  -0.8241
 BBS  HE1  H  HCR6  0   0.285   2.1095  -0.1478  -0.9213
 BBS  HD1  H  HCR6  0   0.270   2.1639  -0.0616   1.5055
 BBS  HO3  H  H     0   0.504   0.0830   1.6296  -3.9962
 BBS  S    S  S     0   1.469  -0.0812  -0.1471  -2.7818

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
 BBS  C1   C2   single    1.529  0.020  1.529
 BBS  C1   H11  single    0.970  0.020  1.090
 BBS  C1   H12  single    0.970  0.020  1.090
 BBS  C1   H13  single    0.970  0.020  1.090
 BBS  C2   C3   single    1.535  0.020  1.535
 BBS  C2   C4   single    1.535  0.020  1.535
 BBS  C2   CG   single    1.523  0.020  1.523
 BBS  C3   H31  single    0.970  0.020  1.090
 BBS  C3   H32  single    0.970  0.020  1.090
 BBS  C3   H33  single    0.970  0.020  1.090
 BBS  C4   H41  single    0.970  0.020  1.090
 BBS  C4   H42  single    0.970  0.020  1.090
 BBS  C4   H43  single    0.970  0.020  1.090
 BBS  CD2  CE2  aromatic  1.382  0.020  1.382
 BBS  CD2  CG   aromatic  1.398  0.020  1.398
 BBS  CD2  HD2  single    0.930  0.020  1.080
 BBS  CE2  CZ   aromatic  1.389  0.020  1.389
 BBS  CE2  HE2  single    0.930  0.020  1.080
 BBS  CZ   CE1  aromatic  1.386  0.020  1.386
 BBS  CZ   S    single    1.756  0.020  1.756
 BBS  CE1  CD1  aromatic  1.387  0.020  1.387
 BBS  CE1  HE1  single    0.930  0.020  1.080
 BBS  CD1  CG   aromatic  1.394  0.020  1.394
 BBS  CD1  HD1  single    0.930  0.020  1.080
 BBS  S    O1   double    1.450  0.020  1.450
 BBS  S    O2   double    1.450  0.020  1.450
 BBS  S    O3   single    1.603  0.020  1.603
 BBS  O3   HO3  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
 BBS  H13  C1   H12  107.43  3.000
 BBS  H13  C1   H11  108.14  3.000
 BBS  H12  C1   H11  107.41  3.000
 BBS  H13  C1   C2   112.25  3.000
 BBS  H12  C1   C2   109.42  3.000
 BBS  H11  C1   C2   111.98  3.000
 BBS  CG   C2   C4   109.16  3.000
 BBS  CG   C2   C3   108.89  3.000
 BBS  C4   C2   C3   109.68  3.000
 BBS  CG   C2   C1   112.30  3.000
 BBS  C4   C2   C1   108.27  3.000
 BBS  C3   C2   C1   108.51  3.000
 BBS  H33  C3   H32  107.47  3.000
 BBS  H33  C3   H31  107.83  3.000
 BBS  H32  C3   H31  107.88  3.000
 BBS  H33  C3   C2   112.18  3.000
 BBS  H32  C3   C2   110.12  3.000
 BBS  H31  C3   C2   111.18  3.000
 BBS  H43  C4   H42  107.36  3.000
 BBS  H43  C4   H41  107.87  3.000
 BBS  H42  C4   H41  107.93  3.000
 BBS  H43  C4   C2   110.02  3.000
 BBS  H42  C4   C2   112.30  3.000
 BBS  H41  C4   C2   111.18  3.000
 BBS  HD2  CD2  CG   120.04  3.000
 BBS  HD2  CD2  CE2  118.25  3.000
 BBS  CG   CD2  CE2  121.71  3.000
 BBS  HE2  CE2  CZ   121.19  3.000
 BBS  HE2  CE2  CD2  119.90  3.000
 BBS  CZ   CE2  CD2  118.90  3.000
 BBS  S    CZ   CE1  119.50  3.000
 BBS  S    CZ   CE2  119.52  3.000
 BBS  CE1  CZ   CE2  120.98  3.000
 BBS  HE1  CE1  CD1  119.70  3.000
 BBS  HE1  CE1  CZ   121.17  3.000
 BBS  CD1  CE1  CZ   119.13  3.000
 BBS  HD1  CD1  CG   120.62  3.000
 BBS  HD1  CD1  CE1  117.93  3.000
 BBS  CG   CD1  CE1  121.44  3.000
 BBS  CD1  CG   CD2  117.83  3.000
 BBS  CD1  CG   C2   122.68  3.000
 BBS  CD2  CG   C2   119.49  3.000
 BBS  HO3  O3   S    111.46  3.000
 BBS  O3   S    O2   109.15  3.000
 BBS  O3   S    O1   108.93  3.000
 BBS  O2   S    O1   118.50  3.000
 BBS  O3   S    CZ    97.99  3.000
 BBS  O2   S    CZ   109.97  3.000
 BBS  O1   S    CZ   110.34  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
 BBS  CONST_01  CE1  CZ   CE2  CD2     0.00   0.0  0
 BBS  CONST_02  CE1  CD1  CG   CD2     0.00   0.0  0
 BBS  CONST_03  CD1  CG   CD2  CE2     0.00   0.0  0
 BBS  CONST_04  CD1  CE1  CZ   CE2     0.00   0.0  0
 BBS  CONST_05  CG   CD2  CE2  CZ      0.00   0.0  0
 BBS  CONST_06  CG   CD1  CE1  CZ      0.00   0.0  0
 BBS  CONST_07  CE2  CD2  CG   C2    180.00   0.0  0
 BBS  CONST_08  CE1  CD1  CG   C2    180.00   0.0  0
 BBS  CONST_09  S    CZ   CE2  CD2   180.00   0.0  0
 BBS  CONST_10  S    CZ   CE1  CD1   180.00   0.0  0
 BBS  CONST_11  HD1  CD1  CG   CD2   180.00   0.0  0
 BBS  CONST_12  HE1  CE1  CZ   CE2   180.00   0.0  0
 BBS  CONST_13  HD2  CD2  CE2  CZ    180.00   0.0  0
 BBS  CONST_14  HE2  CE2  CZ   CE1   180.00   0.0  0
 BBS  Var_01    CD2  CG   C2   C1   -177.71  30.0  2
 BBS  Var_02    O1   S    CZ   CE2  -152.68  30.0  2
 BBS  Var_03    H11  C1   C2   CG     60.32  30.0  3
 BBS  Var_04    H31  C3   C2   CG     59.36  30.0  3
 BBS  Var_05    H41  C4   C2   CG    -58.46  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
 BBS  plan-1  C2   0.020
 BBS  plan-1  CD2  0.020
 BBS  plan-1  CE2  0.020
 BBS  plan-1  CZ   0.020
 BBS  plan-1  CE1  0.020
 BBS  plan-1  CD1  0.020
 BBS  plan-1  CG   0.020
 BBS  plan-1  HD2  0.020
 BBS  plan-1  HE2  0.020
 BBS  plan-1  HE1  0.020
 BBS  plan-1  HD1  0.020
 BBS  plan-1  S    0.020

