# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 00:26:25 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 2-oxo-3-sulfopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=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
 SPV  SPV  '2-oxo-3-sulfopropanoic acid'  ligand  12  10  .  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_SPV
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
 SPV  C1   C  C      0   0.351   0.2565   0.0250   2.5228
 SPV  O1   O  O      0  -0.576   1.4945   0.0041   2.6216
 SPV  O2'  O  OC    -1  -0.579  -0.5997   0.0330   3.4160
 SPV  C2   C  C      0   0.243  -0.2959   0.0445   1.0646
 SPV  C3   C  CH2    0  -0.750   0.7365   0.0200  -0.0329
 SPV  O2   O  O      0  -0.376  -1.4816   0.0790   0.8510
 SPV  S    S  S      0   1.409   0.0841   0.0068  -1.7126
 SPV  O1S  O  OS     0  -0.768  -0.7312  -1.2158  -1.8305
 SPV  O2S  O  OS    -1  -0.769   1.2933  -0.0291  -2.5614
 SPV  O3S  O  OS     0  -0.768  -0.6880   1.2523  -1.8704
 SPV  H31  H  HCH2   0   0.292   1.3944   0.8868   0.0688
 SPV  H32  H  HCH2   0   0.291   1.3767  -0.8571   0.0883

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
 SPV  C1  O1   deloc   1.242  0.020  1.242
 SPV  C1  O2'  deloc   1.237  0.020  1.237
 SPV  C1  C2   single  1.559  0.020  1.559
 SPV  C2  C3   single  1.507  0.020  1.507
 SPV  C2  O2   double  1.205  0.020  1.205
 SPV  C3  S    single  1.802  0.020  1.802
 SPV  C3  H31  single  0.970  0.020  1.090
 SPV  C3  H32  single  0.970  0.020  1.090
 SPV  S   O1S  deloc   1.474  0.020  1.474
 SPV  S   O2S  deloc   1.478  0.020  1.478
 SPV  S   O3S  deloc   1.474  0.020  1.474

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
 SPV  C2   C1  O2'  115.46  3.000
 SPV  C2   C1  O1   115.32  3.000
 SPV  O2'  C1  O1   129.23  3.000
 SPV  O2   C2  C3   123.04  3.000
 SPV  O2   C2  C1   120.97  3.000
 SPV  C3   C2  C1   115.99  3.000
 SPV  H32  C3  H31  105.87  3.000
 SPV  H32  C3  S    108.04  3.000
 SPV  H31  C3  S    108.09  3.000
 SPV  H32  C3  C2   109.49  3.000
 SPV  H31  C3  C2   109.37  3.000
 SPV  S    C3  C2   115.53  3.000
 SPV  O3S  S   O2S  112.81  3.000
 SPV  O3S  S   O1S  113.74  3.000
 SPV  O2S  S   O1S  112.73  3.000
 SPV  O3S  S   C3   106.45  3.000
 SPV  O2S  S   C3   103.84  3.000
 SPV  O1S  S   C3   106.31  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
 SPV  Var_01  S    C3  C2  C1  178.73  30.0  3
 SPV  Var_02  C3   C2  C1  O1    0.66  30.0  2
 SPV  Var_03  O1S  S   C3  C2  -60.37  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
 SPV  plan-1  C1   0.020
 SPV  plan-1  C2   0.020
 SPV  plan-1  C3   0.020
 SPV  plan-1  O2   0.020
 SPV  plan-2  C1   0.020
 SPV  plan-2  O1   0.020
 SPV  plan-2  O2'  0.020
 SPV  plan-2  C2   0.020

