# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:43:25 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CSCC[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
 KPC  KPC  '2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid'  ligand  20  11  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KPC
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
 KPC  CAK   C  CH3    0  -0.764  -1.0941   0.0294   5.1195
 KPC  CAJ   C  C      0   0.402  -0.0564   0.0102   4.0354
 KPC  OAC   O  O      0  -0.391   1.1321   0.0154   4.2553
 KPC  CAI   C  CH2    0  -0.658  -0.5925  -0.0110   2.6269
 KPC  SAH   S  S2     0  -0.008   0.7636   0.0071   1.4355
 KPC  CAG   C  CH2    0  -0.548  -0.2194  -0.0122  -0.0927
 KPC  CAF   C  CH2    0  -0.629   0.7268  -0.0118  -1.2783
 KPC  SAE   S  S      0   1.401  -0.1604  -0.0155  -2.8514
 KPC  OAD   O  OS     0  -0.766  -0.9764  -1.2456  -2.8452
 KPC  OAL   O  OS    -1  -0.762   0.8934  -0.0196  -3.8835
 KPC  OAB   O  OS     0  -0.766  -0.9733   1.2166  -2.8524
 KPC  HAK1  H  HCH3   0   0.266  -0.6368  -0.0229   6.1048
 KPC  HAK2  H  HCH3   0   0.272  -1.6848   0.9446   5.0486
 KPC  HAK3  H  HCH3   0   0.268  -1.7878  -0.8029   4.9970
 KPC  HAI1  H  HCH2   0   0.301  -1.2145  -0.9020   2.4969
 KPC  HAI2  H  HCH2   0   0.300  -1.2525   0.8495   2.4816
 KPC  HAG1  H  HCH2   0   0.271  -0.8489  -0.9029  -0.1082
 KPC  HAG2  H  HCH2   0   0.271  -0.8647   0.8669  -0.1199
 KPC  HAF1  H  HCH2   0   0.271   1.3658   0.8736  -1.2708
 KPC  HAF2  H  HCH2   0   0.271   1.3703  -0.8937  -1.2672

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
 KPC  CAK  CAJ   single  1.501  0.020  1.501
 KPC  CAK  HAK1  single  0.970  0.020  1.090
 KPC  CAK  HAK2  single  0.970  0.020  1.090
 KPC  CAK  HAK3  single  0.970  0.020  1.090
 KPC  CAJ  OAC   double  1.209  0.020  1.209
 KPC  CAJ  CAI   single  1.507  0.020  1.507
 KPC  CAI  SAH   single  1.805  0.020  1.805
 KPC  CAI  HAI1  single  0.970  0.020  1.090
 KPC  CAI  HAI2  single  0.970  0.020  1.090
 KPC  SAH  CAG   single  1.817  0.020  1.817
 KPC  CAG  CAF   single  1.517  0.020  1.517
 KPC  CAG  HAG1  single  0.970  0.020  1.090
 KPC  CAG  HAG2  single  0.970  0.020  1.090
 KPC  CAF  SAE   single  1.806  0.020  1.806
 KPC  CAF  HAF1  single  0.970  0.020  1.090
 KPC  CAF  HAF2  single  0.970  0.020  1.090
 KPC  SAE  OAD   deloc   1.476  0.020  1.476
 KPC  SAE  OAL   deloc   1.475  0.020  1.475
 KPC  SAE  OAB   deloc   1.476  0.020  1.476

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
 KPC  HAK3  CAK  HAK2  106.76  3.000
 KPC  HAK3  CAK  HAK1  109.43  3.000
 KPC  HAK2  CAK  HAK1  109.07  3.000
 KPC  HAK3  CAK  CAJ   110.42  3.000
 KPC  HAK2  CAK  CAJ   109.75  3.000
 KPC  HAK1  CAK  CAJ   111.29  3.000
 KPC  CAI   CAJ  OAC   121.32  3.000
 KPC  CAI   CAJ  CAK   115.42  3.000
 KPC  OAC   CAJ  CAK   123.25  3.000
 KPC  HAI2  CAI  HAI1  106.36  3.000
 KPC  HAI2  CAI  SAH   110.95  3.000
 KPC  HAI1  CAI  SAH   110.90  3.000
 KPC  HAI2  CAI  CAJ   109.12  3.000
 KPC  HAI1  CAI  CAJ   108.94  3.000
 KPC  SAH   CAI  CAJ   110.45  3.000
 KPC  CAG   SAH  CAI    98.54  3.000
 KPC  HAG2  CAG  HAG1  108.44  3.000
 KPC  HAG2  CAG  CAF   110.44  3.000
 KPC  HAG1  CAG  CAF   110.43  3.000
 KPC  HAG2  CAG  SAH   109.42  3.000
 KPC  HAG1  CAG  SAH   109.44  3.000
 KPC  CAF   CAG  SAH   108.65  3.000
 KPC  HAF2  CAF  HAF1  108.06  3.000
 KPC  HAF2  CAF  SAE   107.26  3.000
 KPC  HAF1  CAF  SAE   107.17  3.000
 KPC  HAF2  CAF  CAG   111.07  3.000
 KPC  HAF1  CAF  CAG   111.09  3.000
 KPC  SAE   CAF  CAG   111.98  3.000
 KPC  OAB   SAE  OAL   113.28  3.000
 KPC  OAB   SAE  OAD   113.03  3.000
 KPC  OAL   SAE  OAD   113.30  3.000
 KPC  OAB   SAE  CAF   105.63  3.000
 KPC  OAL   SAE  CAF   104.98  3.000
 KPC  OAD   SAE  CAF   105.64  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
 KPC  Var_01  SAH   CAI  CAJ  CAK   178.66  30.0  3
 KPC  Var_02  CAF   CAG  SAH  CAI  -179.55  30.0  3
 KPC  Var_03  SAE   CAF  CAG  SAH  -179.49  30.0  3
 KPC  Var_04  OAD   SAE  CAF  CAG   -59.80  30.0  3
 KPC  Var_05  HAK1  CAK  CAJ  OAC    -4.02  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
 KPC  plan-1  CAK  0.020
 KPC  plan-1  CAJ  0.020
 KPC  plan-1  OAC  0.020
 KPC  plan-1  CAI  0.020

