# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 04:24:13 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: sulfoacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[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
 SAT  SAT  'sulfoacetic acid         '  ligand  10  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SAT
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
 SAT  O5   O  OS     0  -0.781  -1.0961   0.7256  -1.3146
 SAT  S1   S  S      0   1.394  -1.0807  -0.0423  -0.0526
 SAT  O3   O  OS     0  -0.780  -1.1913   0.8016   1.1539
 SAT  O4   O  OS    -1  -0.789  -2.0794  -1.1384  -0.0554
 SAT  C2   C  CH2    0  -0.764   0.5041  -0.8824   0.0221
 SAT  C1   C  C      0   0.418   1.7681   0.0002  -0.0239
 SAT  O1   O  O      0  -0.591   1.6372   1.2296   0.0738
 SAT  O2   O  OC    -1  -0.623   2.8322  -0.6385  -0.1454
 SAT  H21  H  HCH2   0   0.261   0.5076  -1.4747   0.9420
 SAT  H22  H  HCH2   0   0.256   0.5224  -1.5962  -0.8051

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
 SAT  O5  S1   deloc   1.477  0.020  1.477
 SAT  S1  O3   deloc   1.477  0.020  1.477
 SAT  S1  O4   deloc   1.483  0.020  1.483
 SAT  S1  C2   single  1.795  0.020  1.795
 SAT  C2  C1   single  1.542  0.020  1.542
 SAT  C1  O1   deloc   1.240  0.020  1.240
 SAT  C1  O2   deloc   1.247  0.020  1.247
 SAT  C2  H21  single  0.970  0.020  1.090
 SAT  C2  H22  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
 SAT  C2   S1  O4   104.40  3.000
 SAT  C2   S1  O3   107.43  3.000
 SAT  O4   S1  O3   111.94  3.000
 SAT  C2   S1  O5   106.74  3.000
 SAT  O4   S1  O5   112.06  3.000
 SAT  O3   S1  O5   113.59  3.000
 SAT  H22  C2  H21  106.43  3.000
 SAT  H22  C2  C1   109.72  3.000
 SAT  H21  C2  C1   109.40  3.000
 SAT  H22  C2  S1   106.80  3.000
 SAT  H21  C2  S1   106.93  3.000
 SAT  C1   C2  S1   117.03  3.000
 SAT  O2   C1  O1   127.26  3.000
 SAT  O2   C1  C2   114.15  3.000
 SAT  O1   C1  C2   118.59  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
 SAT  Var_01  C1  C2  S1  O5  58.53  30.0  3
 SAT  Var_02  O1  C1  C2  S1   9.64  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
 SAT  plan-1  C2  0.020
 SAT  plan-1  C1  0.020
 SAT  plan-1  O1  0.020
 SAT  plan-1  O2  0.020

