# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:39:19 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 3-sulfopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[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
 X1S  X1S  '3-sulfopropanoic acid    '  ligand  13  9  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X1S
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
 X1S  CB    C  CH2    0  -0.614  -0.0309   0.5856   0.0271
 X1S  CG    C  CH2    0  -0.589  -1.0899  -0.4981   0.0223
 X1S  CD    C  C      0   0.417  -2.5417   0.0206   0.0255
 X1S  OE1   O  O      0  -0.607  -2.7198   1.2535   0.0444
 X1S  OE2   O  OC    -1  -0.629  -3.4279  -0.8583   0.0108
 X1S  O1    O  OS    -1  -0.777   2.5313   1.1168   0.0296
 X1S  O2    O  OS     0  -0.779   1.7750  -0.8832   1.2508
 X1S  O3    O  OS     0  -0.779   1.7747  -0.8709  -1.2117
 X1S  S     S  S      0   1.394   1.6451  -0.0676   0.0236
 X1S  HB1C  H  HCH2   0   0.249  -0.1182   1.2311  -0.8487
 X1S  HB2C  H  HCH2   0   0.249  -0.1178   1.2222   0.9091
 X1S  HG1C  H  HCH2   0   0.232  -0.9568  -1.1438  -0.8506
 X1S  HG2C  H  HCH2   0   0.233  -0.9576  -1.1499   0.8910

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
 X1S  CB  CG    single  1.515  0.020  1.515
 X1S  CB  S     single  1.799  0.020  1.799
 X1S  CG  CD    single  1.542  0.020  1.542
 X1S  CD  OE1   deloc   1.246  0.020  1.246
 X1S  CD  OE2   deloc   1.248  0.020  1.248
 X1S  O1  S     deloc   1.479  0.020  1.479
 X1S  O2  S     deloc   1.479  0.020  1.479
 X1S  O3  S     deloc   1.479  0.020  1.479
 X1S  CB  HB1C  single  0.970  0.020  1.090
 X1S  CB  HB2C  single  0.970  0.020  1.090
 X1S  CG  HG1C  single  0.970  0.020  1.090
 X1S  CG  HG2C  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
 X1S  HB2C  CB  HB1C  107.28  3.000
 X1S  HB2C  CB  S     106.72  3.000
 X1S  HB1C  CB  S     106.72  3.000
 X1S  HB2C  CB  CG    111.35  3.000
 X1S  HB1C  CB  CG    111.38  3.000
 X1S  S     CB  CG    113.05  3.000
 X1S  HG2C  CG  HG1C  105.50  3.000
 X1S  HG2C  CG  CD    108.22  3.000
 X1S  HG1C  CG  CD    108.35  3.000
 X1S  HG2C  CG  CB    109.82  3.000
 X1S  HG1C  CG  CB    109.85  3.000
 X1S  CD    CG  CB    114.68  3.000
 X1S  OE2   CD  OE1   126.55  3.000
 X1S  OE2   CD  CG    115.57  3.000
 X1S  OE1   CD  CG    117.88  3.000
 X1S  O3    S   O2    112.69  3.000
 X1S  O3    S   O1    112.69  3.000
 X1S  O2    S   O1    112.67  3.000
 X1S  O3    S   CB    106.29  3.000
 X1S  O2    S   CB    106.29  3.000
 X1S  O1    S   CB    105.51  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
 X1S  Var_01  OE1  CD  CG  CB    -0.67  30.0  3
 X1S  Var_02  O1   S   CB  CG  -179.97  30.0  3
 X1S  Var_03  S    CB  CG  CD   179.98  30.0  1

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
 X1S  plan-1  CG   0.020
 X1S  plan-1  CD   0.020
 X1S  plan-1  OE1  0.020
 X1S  plan-1  OE2  0.020

