# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 14:13:42 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  12  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  -0.643  -1.1259   0.8656  -1.2246
 SAT  S1   S  S     0   1.448  -0.9932   0.1274   0.0132
 SAT  O3   O  OS    0  -0.642  -1.1108   0.8416   1.2665
 SAT  O4   O  OS    0  -0.711  -2.0028  -1.1141   0.0077
 SAT  C2   C  CH2   0  -0.756   0.4964  -0.8577  -0.0074
 SAT  C1   C  C     0   0.572   1.7141   0.0331  -0.0174
 SAT  O1   O  O     0  -0.416   1.6771   1.2335  -0.0067
 SAT  O2   O  OH1   0  -0.576   2.8123  -0.6953  -0.0394
 SAT  HO4  H  H     0   0.509  -2.9311  -0.8224   0.0212
 SAT  H21  H  HCH2  0   0.360   0.4986  -1.5014   0.8749
 SAT  H22  H  HCH2  0   0.360   0.4781  -1.4946  -0.8946
 SAT  HO2  H  HOH1  0   0.494   3.5972  -0.1251  -0.0454

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   double  1.447  0.020  1.447
 SAT  S1  O3   double  1.447  0.020  1.447
 SAT  S1  O4   single  1.600  0.020  1.600
 SAT  S1  C2   single  1.786  0.020  1.786
 SAT  C2  C1   single  1.509  0.020  1.509
 SAT  C1  O1   double  1.201  0.020  1.201
 SAT  C1  O2   single  1.318  0.020  1.318
 SAT  O4  HO4  single  0.850  0.020  0.980
 SAT  C2  H21  single  0.970  0.020  1.090
 SAT  C2  H22  single  0.970  0.020  1.090
 SAT  O2  HO2  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
 SAT  C2   S1  O4    95.64  3.000
 SAT  C2   S1  O3   110.49  3.000
 SAT  O4   S1  O3   109.55  3.000
 SAT  C2   S1  O5   110.36  3.000
 SAT  O4   S1  O5   109.56  3.000
 SAT  O3   S1  O5   118.78  3.000
 SAT  HO4  O4  S1   111.67  3.000
 SAT  H22  C2  H21  108.21  3.000
 SAT  H22  C2  C1   110.64  3.000
 SAT  H21  C2  C1   110.59  3.000
 SAT  H22  C2  S1   108.49  3.000
 SAT  H21  C2  S1   108.51  3.000
 SAT  C1   C2  S1   110.34  3.000
 SAT  O2   C1  O1   125.32  3.000
 SAT  O2   C1  C2   110.26  3.000
 SAT  O1   C1  C2   124.41  3.000
 SAT  HO2  O2  C1   110.45  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  CONST_01  HO2  O2  C1  C2  180.00   0.0  0
 SAT  Var_01    C1   C2  S1  O5   66.28  30.0  3
 SAT  Var_02    O1   C1  C2  S1    0.31  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
 SAT  plan-1  HO2  0.020

