# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 08:44:49 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  14  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   0.503   0.3060   0.0456   2.4643
 SPV  O1    O  O     0  -0.394   1.4925   0.0678   2.6457
 SPV  O2'   O  OH1   0  -0.563  -0.6307   0.0326   3.3783
 SPV  C2    C  C     0   0.306  -0.2902   0.0268   1.0514
 SPV  C3    C  CH2   0  -0.753   0.7395   0.0410  -0.0447
 SPV  O2    O  O     0  -0.308  -1.4731   0.0007   0.8730
 SPV  S     S  S     0   1.461  -0.0483   0.0406  -1.6487
 SPV  O1S   O  OS    0  -0.641  -0.7369  -1.2133  -1.8688
 SPV  O2S   O  OS    0  -0.709   1.3061   0.0702  -2.4979
 SPV  O3S   O  OS    0  -0.641  -0.7743   1.2772  -1.8435
 SPV  H2'O  H  HOH1  0   0.501  -0.2431   0.0420   4.2682
 SPV  H31   H  HCH2  0   0.363   1.3726   0.9284   0.0327
 SPV  H32   H  HCH2  0   0.364   1.3855  -0.8377   0.0264
 SPV  H2SO  H  H     0   0.510   1.1322  -0.0019  -3.4529

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    double  1.201  0.020  1.201
 SPV  C1   O2'   single  1.309  0.020  1.309
 SPV  C1   C2    single  1.534  0.020  1.534
 SPV  O2'  H2'O  single  0.850  0.020  0.980
 SPV  C2   C3    single  1.504  0.020  1.504
 SPV  C2   O2    double  1.197  0.020  1.197
 SPV  C3   S     single  1.787  0.020  1.787
 SPV  C3   H31   single  0.970  0.020  1.090
 SPV  C3   H32   single  0.970  0.020  1.090
 SPV  S    O1S   double  1.447  0.020  1.447
 SPV  S    O2S   single  1.599  0.020  1.599
 SPV  S    O3S   double  1.447  0.020  1.447
 SPV  O2S  H2SO  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
 SPV  C2    C1   O2'  111.41  3.000
 SPV  C2    C1   O1   121.58  3.000
 SPV  O2'   C1   O1   127.01  3.000
 SPV  H2'O  O2'  C1   110.75  3.000
 SPV  O2    C2   C3   124.64  3.000
 SPV  O2    C2   C1   121.46  3.000
 SPV  C3    C2   C1   113.90  3.000
 SPV  H32   C3   H31  107.81  3.000
 SPV  H32   C3   S    108.59  3.000
 SPV  H31   C3   S    108.61  3.000
 SPV  H32   C3   C2   110.47  3.000
 SPV  H31   C3   C2   110.65  3.000
 SPV  S     C3   C2   110.63  3.000
 SPV  O3S   S    O2S  109.74  3.000
 SPV  O3S   S    O1S  118.76  3.000
 SPV  O2S   S    O1S  109.77  3.000
 SPV  O3S   S    C3   109.99  3.000
 SPV  O2S   S    C3    95.93  3.000
 SPV  O1S   S    C3   110.27  3.000
 SPV  H2SO  O2S  S    111.61  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  CONST_01  H2'O  O2'  C1  O1     0.00   0.0  0
 SPV  Var_01    S     C3   C2  C1  -179.21  30.0  3
 SPV  Var_02    C3    C2   C1  O1    -0.09  30.0  2
 SPV  Var_03    O1S   S    C3  C2   -66.85  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
 SPV  plan-2  H2'O  0.020

