# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:53:02 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[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
 ESA  ESA  'ethanesulfonic acid      '  ligand  11  6  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ESA
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
 ESA  C1   C  CH3    0  -0.668  -0.0069  -0.1417   2.3729
 ESA  C2   C  CH2    0  -0.614  -0.0154   0.8411   1.2165
 ESA  S    S  S      0   1.389   0.0038   0.0221  -0.3872
 ESA  O1   O  OS     0  -0.775   1.2497  -0.7725  -0.4201
 ESA  O2   O  OS    -1  -0.773  -0.0126   1.1089  -1.3880
 ESA  O3   O  OS     0  -0.774  -1.2123  -0.8168  -0.4269
 ESA  H11  H  HCH3   0   0.239  -0.0195   0.3934   3.3222
 ESA  H12  H  HCH3   0   0.231  -0.8809  -0.7911   2.3458
 ESA  H13  H  HCH3   0   0.231   0.8859  -0.7655   2.3549
 ESA  H21  H  HCH2   0   0.257  -0.9053   1.4726   1.2422
 ESA  H22  H  HCH2   0   0.257   0.8559   1.4978   1.2505

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
 ESA  C1  C2   single  1.518  0.020  1.518
 ESA  C1  H11  single  0.970  0.020  1.090
 ESA  C1  H12  single  0.970  0.020  1.090
 ESA  C1  H13  single  0.970  0.020  1.090
 ESA  C2  S    single  1.801  0.020  1.801
 ESA  C2  H21  single  0.970  0.020  1.090
 ESA  C2  H22  single  0.970  0.020  1.090
 ESA  S   O1   deloc   1.478  0.020  1.478
 ESA  S   O2   deloc   1.478  0.020  1.478
 ESA  S   O3   deloc   1.478  0.020  1.478

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
 ESA  H13  C1  H12  108.42  3.000
 ESA  H13  C1  H11  107.75  3.000
 ESA  H12  C1  H11  107.77  3.000
 ESA  H13  C1  C2   111.28  3.000
 ESA  H12  C1  C2   111.27  3.000
 ESA  H11  C1  C2   110.22  3.000
 ESA  H22  C2  H21  107.57  3.000
 ESA  H22  C2  S    107.03  3.000
 ESA  H21  C2  S    107.02  3.000
 ESA  H22  C2  C1   111.19  3.000
 ESA  H21  C2  C1   111.18  3.000
 ESA  S    C2  C1   112.58  3.000
 ESA  O3   S   O2   112.96  3.000
 ESA  O3   S   O1   112.82  3.000
 ESA  O2   S   O1   112.94  3.000
 ESA  O3   S   C2   105.86  3.000
 ESA  O2   S   C2   105.58  3.000
 ESA  O1   S   C2   105.86  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
 ESA  Var_01  O1   S   C2  C1   -60.24  30.0  3
 ESA  Var_02  H11  C1  C2  S   -179.97  30.0  3

