# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:13:02 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (2R)-phenyl(sulfo)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H](c1ccccc1)[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
 256  256  '(2R)-phenyl(sulfo)ethanoic acid'  ligand  20  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_256
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
 256  C1   C  CR16   0  -0.273  -3.7153   0.2733   0.2051
 256  C2   C  CR16   0  -0.247  -3.2091   0.3506  -1.0851
 256  C3   C  CR16   0  -0.304  -1.8614   0.1115  -1.3184
 256  C4   C  CR6    0   0.135  -0.9958  -0.2152  -0.2757
 256  C5   C  CR16   0  -0.278  -1.5138  -0.2827   1.0179
 256  C6   C  CR16   0  -0.244  -2.8608  -0.0457   1.2535
 256  C7   C  CH1    0  -0.641   0.4553  -0.4539  -0.5692
 256  C8   C  C      0   0.431   1.0490  -1.7054   0.1243
 256  O9   O  OC    -1  -0.605   1.2324  -2.6855  -0.6208
 256  S10  S  S      0   1.410   1.4123   1.0442  -0.1877
 256  O12  O  OS    -1  -0.754   1.1188   1.4385   1.2013
 256  O13  O  O      0  -0.587   1.2733  -1.6381   1.3446
 256  O14  O  OS     0  -0.772   2.8229   0.6564  -0.4038
 256  O15  O  OS     0  -0.772   0.9423   2.0458  -1.1687
 256  H1   H  HCR6   0   0.249  -4.7655   0.4572   0.3926
 256  H2   H  HCR6   0   0.248  -3.8624   0.5990  -1.9122
 256  H3   H  HCR6   0   0.243  -1.4753   0.1748  -2.3289
 256  H5   H  HCR6   0   0.247  -0.8580  -0.5298   1.8398
 256  H6   H  HCR6   0   0.247  -3.2455  -0.1075   2.2640
 256  H7   H  HCH1   0   0.266   0.5746  -0.5705  -1.6493

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
 256  C1   C2   aromatic  1.388  0.020  1.388
 256  C1   C6   aromatic  1.390  0.020  1.390
 256  C1   H1   single    0.930  0.020  1.080
 256  C2   C3   aromatic  1.389  0.020  1.389
 256  C2   H2   single    0.930  0.020  1.080
 256  C3   C4   aromatic  1.394  0.020  1.394
 256  C3   H3   single    0.930  0.020  1.080
 256  C4   C5   aromatic  1.395  0.020  1.395
 256  C4   C7   single    1.500  0.020  1.500
 256  C5   C6   aromatic  1.388  0.020  1.388
 256  C5   H5   single    0.930  0.020  1.080
 256  C6   H6   single    0.930  0.020  1.080
 256  C7   C8   single    1.549  0.020  1.549
 256  C7   S10  single    1.818  0.020  1.818
 256  C7   H7   single    0.970  0.020  1.090
 256  C8   O9   deloc     1.245  0.020  1.245
 256  C8   O13  deloc     1.243  0.020  1.243
 256  S10  O12  deloc     1.473  0.020  1.473
 256  S10  O14  deloc     1.479  0.020  1.479
 256  S10  O15  deloc     1.479  0.020  1.479

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
 256  H1   C1   C6   120.33  3.000
 256  H1   C1   C2   120.35  3.000
 256  C6   C1   C2   119.33  3.000
 256  H2   C2   C3   119.79  3.000
 256  H2   C2   C1   120.18  3.000
 256  C3   C2   C1   120.03  3.000
 256  H3   C3   C4   119.34  3.000
 256  H3   C3   C2   119.50  3.000
 256  C4   C3   C2   121.15  3.000
 256  C7   C4   C5   122.21  3.000
 256  C7   C4   C3   119.45  3.000
 256  C5   C4   C3   118.32  3.000
 256  H5   C5   C6   119.95  3.000
 256  H5   C5   C4   119.42  3.000
 256  C6   C5   C4   120.63  3.000
 256  H6   C6   C5   119.57  3.000
 256  H6   C6   C1   119.90  3.000
 256  C5   C6   C1   120.53  3.000
 256  H7   C7   S10  103.76  3.000
 256  H7   C7   C8   108.32  3.000
 256  S10  C7   C8   111.72  3.000
 256  H7   C7   C4   108.43  3.000
 256  S10  C7   C4   109.70  3.000
 256  C8   C7   C4   114.32  3.000
 256  O13  C8   O9   127.15  3.000
 256  O13  C8   C7   117.72  3.000
 256  O9   C8   C7   115.13  3.000
 256  O15  S10  O14  112.58  3.000
 256  O15  S10  O12  112.39  3.000
 256  O14  S10  O12  113.45  3.000
 256  O15  S10  C7   104.57  3.000
 256  O14  S10  C7   104.79  3.000
 256  O12  S10  C7   108.27  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
 256  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 256  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 256  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 256  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 256  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 256  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 256  CONST_07  C7  C4  C3  C2  180.00  0.0  0
 256  CONST_08  C7  C4  C5  C6  180.00  0.0  0
 256  CONST_09  H3  C3  C2  C1  180.00  0.0  0
 256  CONST_10  H5  C5  C6  C1  180.00  0.0  0
 256  CONST_11  H6  C6  C1  C2  180.00  0.0  0
 256  CONST_12  H1  C1  C2  C3  180.00  0.0  0
 256  CONST_13  H2  C2  C3  C4  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 256  chir_01  C7  C4  C8  S10  positiv

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
 256  plan-1  C1   0.020
 256  plan-1  C2   0.020
 256  plan-1  C3   0.020
 256  plan-1  C4   0.020
 256  plan-1  C5   0.020
 256  plan-1  C6   0.020
 256  plan-1  C7   0.020
 256  plan-1  H1   0.020
 256  plan-1  H2   0.020
 256  plan-1  H3   0.020
 256  plan-1  H5   0.020
 256  plan-1  H6   0.020
 256  plan-2  C7   0.020
 256  plan-2  C8   0.020
 256  plan-2  O9   0.020
 256  plan-2  O13  0.020

