# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:12:25 2022
#   Inital geometry file: a 38 line input string
#   Ligand name: sulfo ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[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
 AS8  AS8  'sulfo ethanoate          '  ligand  11  8  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AS8
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
 AS8  O1S   O  OS     0  -0.709   1.7937   1.2429   0.2344
 AS8  O2S   O  OS    -1  -0.711   1.1586  -0.5860  -1.2826
 AS8  O3S   O  OS     0  -0.710   1.0878  -0.9230   1.1589
 AS8  C1M   C  CH3    0  -0.765  -2.8745   0.6934  -0.0686
 AS8  C1    C  C      0   0.555  -1.6143  -0.1207  -0.0669
 AS8  O2    O  O      0  -0.442  -1.5637  -1.3151  -0.1961
 AS8  O1    O  OC2    0  -0.594  -0.5385   0.6618   0.0793
 AS8  S     S  S      0   1.568   1.0484   0.0083   0.0413
 AS8  H1M1  H  HCH3   0   0.261  -3.7450   0.0445  -0.0259
 AS8  H1M2  H  HCH3   0   0.270  -2.8975   1.3877   0.7704
 AS8  H1M3  H  HCH3   0   0.276  -2.9251   1.2862  -0.9835

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
 AS8  O1S  S     deloc   1.455  0.020  1.455
 AS8  O2S  S     deloc   1.455  0.020  1.455
 AS8  O3S  S     deloc   1.455  0.020  1.455
 AS8  C1M  C1    single  1.500  0.020  1.500
 AS8  C1   O2    double  1.202  0.020  1.202
 AS8  C1   O1    single  1.338  0.020  1.338
 AS8  O1   S     single  1.717  0.020  1.717
 AS8  C1M  H1M1  single  0.970  0.020  1.090
 AS8  C1M  H1M2  single  0.970  0.020  1.090
 AS8  C1M  H1M3  single  0.970  0.020  1.090

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
 AS8  H1M3  C1M  H1M2  107.37  3.000
 AS8  H1M3  C1M  H1M1  108.67  3.000
 AS8  H1M2  C1M  H1M1  109.48  3.000
 AS8  H1M3  C1M  C1    109.55  3.000
 AS8  H1M2  C1M  C1    111.27  3.000
 AS8  H1M1  C1M  C1    110.42  3.000
 AS8  O1    C1   O2    123.97  3.000
 AS8  O1    C1   C1M   110.98  3.000
 AS8  O2    C1   C1M   125.05  3.000
 AS8  S     O1   C1    121.21  3.000
 AS8  O1    S    O3S   104.57  3.000
 AS8  O1    S    O2S   104.22  3.000
 AS8  O3S   S    O2S   115.80  3.000
 AS8  O1    S    O1S    98.49  3.000
 AS8  O3S   S    O1S   115.29  3.000
 AS8  O2S   S    O1S   115.37  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
 AS8  Var_01  H1M1  C1M  C1  O2  10.01  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
 AS8  plan-1  C1M  0.020
 AS8  plan-1  C1   0.020
 AS8  plan-1  O2   0.020
 AS8  plan-1  O1   0.020

