# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 09:51:08 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: phenylmethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)Cc1ccccc1
#
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
 PMS  PMS  'phenylmethanesulfonic acid'  ligand  19  11  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PMS
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
 PMS  C     C  CH2   0  -0.712   0.5564  -0.0635  -1.1197
 PMS  S     S  S     0   1.480   1.6997  -0.1985   0.2557
 PMS  C1    C  CR6   0   0.036  -0.8447  -0.0280  -0.5910
 PMS  C2    C  CR16  0  -0.119  -1.4555   1.1908  -0.3120
 PMS  C3    C  CR16  0  -0.319  -2.7473   1.2277   0.1927
 PMS  C4    C  CR16  0  -0.171  -3.4347   0.0450   0.4322
 PMS  C5    C  CR16  0  -0.267  -2.8279  -1.1742   0.1593
 PMS  C6    C  CR16  0  -0.221  -1.5367  -1.2110  -0.3473
 PMS  O3S   O  OS    0  -0.687   3.1294  -0.2043  -0.4653
 PMS  O2S   O  OS    0  -0.632   1.5789   0.9792   1.0919
 PMS  O1S   O  OS    0  -0.703   1.5870  -1.5130   0.8489
 PMS  H2A   H  HCH2  0   0.357   0.8150   0.8472  -1.6610
 PMS  H1    H  HCH2  0   0.291   0.7401  -0.9218  -1.7671
 PMS  H2    H  HCR6  0   0.246  -0.9256   2.1158  -0.5019
 PMS  H3    H  HCR6  0   0.205  -3.2166   2.1805   0.3993
 PMS  H4    H  HCR6  0   0.257  -4.4425   0.0734   0.8259
 PMS  H5    H  HCR6  0   0.223  -3.3604  -2.0985   0.3409
 PMS  H6    H  HCR6  0   0.253  -1.0715  -2.1642  -0.5643
 PMS  HO3S  H  H     0   0.482   3.4404   0.6918  -0.6746

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
 PMS  C    C1    single    1.498  0.020  1.498
 PMS  C    S     single    1.794  0.020  1.794
 PMS  C    H2A   single    0.970  0.020  1.090
 PMS  C    H1    single    0.970  0.020  1.090
 PMS  O2S  S     double    1.449  0.020  1.449
 PMS  S    O1S   double    1.447  0.020  1.447
 PMS  S    O3S   single    1.601  0.020  1.601
 PMS  C6   C1    aromatic  1.392  0.020  1.392
 PMS  C1   C2    aromatic  1.392  0.020  1.392
 PMS  C2   C3    aromatic  1.387  0.020  1.387
 PMS  C2   H2    single    0.930  0.020  1.080
 PMS  C4   C3    aromatic  1.389  0.020  1.389
 PMS  C3   H3    single    0.930  0.020  1.080
 PMS  C5   C4    aromatic  1.389  0.020  1.389
 PMS  C4   H4    single    0.930  0.020  1.080
 PMS  C6   C5    aromatic  1.387  0.020  1.387
 PMS  C5   H5    single    0.930  0.020  1.080
 PMS  C6   H6    single    0.930  0.020  1.080
 PMS  O3S  HO3S  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
 PMS  H1    C    H2A  108.82  3.000
 PMS  H1    C    C1   112.69  3.000
 PMS  H2A   C    C1   112.16  3.000
 PMS  H1    C    S    106.78  3.000
 PMS  H2A   C    S    106.99  3.000
 PMS  C1    C    S    109.11  3.000
 PMS  O1S   S    O2S  119.69  3.000
 PMS  O1S   S    O3S  104.53  3.000
 PMS  O2S   S    O3S  109.70  3.000
 PMS  O3S   S    C    102.95  3.000
 PMS  O1S   S    C    109.46  3.000
 PMS  O2S   S    C    109.16  3.000
 PMS  C6    C1   C2   119.40  3.000
 PMS  C2    C1   C    120.14  3.000
 PMS  C6    C1   C    120.44  3.000
 PMS  H2    C2   C3   119.79  3.000
 PMS  H2    C2   C1   119.88  3.000
 PMS  C3    C2   C1   120.33  3.000
 PMS  H3    C3   C4   120.15  3.000
 PMS  H3    C3   C2   119.78  3.000
 PMS  C4    C3   C2   120.07  3.000
 PMS  H4    C4   C5   120.09  3.000
 PMS  H4    C4   C3   120.09  3.000
 PMS  C5    C4   C3   119.83  3.000
 PMS  H5    C5   C6   119.77  3.000
 PMS  H5    C5   C4   120.12  3.000
 PMS  C6    C5   C4   120.11  3.000
 PMS  H6    C6   C5   119.76  3.000
 PMS  H6    C6   C1   119.97  3.000
 PMS  C5    C6   C1   120.27  3.000
 PMS  HO3S  O3S  S    112.30  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
 PMS  CONST_01  C4   C5  C6  C1    0.00   0.0  0
 PMS  CONST_02  C4   C3  C2  C1    0.00   0.0  0
 PMS  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 PMS  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 PMS  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 PMS  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 PMS  CONST_07  C5   C6  C1  C   180.00   0.0  0
 PMS  CONST_08  C3   C2  C1  C   180.00   0.0  0
 PMS  CONST_09  H5   C5  C6  C1  180.00   0.0  0
 PMS  CONST_10  H3   C3  C2  C1  180.00   0.0  0
 PMS  CONST_11  H6   C6  C1  C2  180.00   0.0  0
 PMS  CONST_12  H4   C4  C3  C2  180.00   0.0  0
 PMS  CONST_13  H2   C2  C3  C4  180.00   0.0  0
 PMS  Var_01    C6   C1  C   S   -86.69  30.0  2
 PMS  Var_02    O2S  S   C   C1  -62.78  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
 PMS  plan-1  C   0.020
 PMS  plan-1  C1  0.020
 PMS  plan-1  C2  0.020
 PMS  plan-1  C3  0.020
 PMS  plan-1  C4  0.020
 PMS  plan-1  C5  0.020
 PMS  plan-1  C6  0.020
 PMS  plan-1  H2  0.020
 PMS  plan-1  H3  0.020
 PMS  plan-1  H4  0.020
 PMS  plan-1  H5  0.020
 PMS  plan-1  H6  0.020

