# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 07:35:56 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](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
 1HS  1HS  '2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid'  ligand  22  11  .  2021-08-03  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1HS
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
 1HS  CAK  C  CH3    0  -0.681   5.0348  -1.2036   0.1988
 1HS  CAJ  C  CH1    0   0.030   3.9950  -0.2132  -0.3040
 1HS  OAC  O  OH1    0  -0.660   4.3120   1.1166   0.0516
 1HS  CAI  C  CH2    0  -0.564   2.6031  -0.6041   0.1774
 1HS  SAH  S  S2     0  -0.028   1.4035   0.6779  -0.2847
 1HS  CAG  C  CH2    0  -0.548  -0.1352  -0.2485  -0.0078
 1HS  CAF  C  CH2    0  -0.625  -1.3171   0.6831  -0.1935
 1HS  SAE  S  S      0   1.401  -2.8937  -0.1689   0.0268
 1HS  OAD  O  OS     0  -0.767  -2.9242  -1.2239  -1.0053
 1HS  OAL  O  OS     0  -0.767  -2.8683  -0.7060   1.4017
 1HS  OAB  O  OS    -1  -0.763  -3.9212   0.8715  -0.1717
 1HS  H1   H  HCH3   0   0.231   4.8031  -2.2160  -0.1331
 1HS  H2   H  HCH3   0   0.241   6.0259  -0.9465  -0.1757
 1HS  H3   H  HCH3   0   0.225   5.0729  -1.2112   1.2908
 1HS  H4   H  HCH1   0   0.232   3.9930  -0.2246  -1.3975
 1HS  H5   H  HOH1   0   0.443   4.3361   1.1765   1.0131
 1HS  H6   H  HCH2   0   0.269   2.3100  -1.5506  -0.2806
 1HS  H7   H  HCH2   0   0.258   2.5909  -0.7412   1.2627
 1HS  H8   H  HCH2   0   0.267  -0.1884  -1.0803  -0.7115
 1HS  H9   H  HCH2   0   0.268  -0.1296  -0.6555   1.0041
 1HS  H10  H  HCH2   0   0.269  -1.2870   1.5015   0.5283
 1HS  H11  H  HCH2   0   0.269  -1.3242   1.1178  -1.1954

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
 1HS  OAC  CAJ  single  1.413  0.020  1.413
 1HS  CAJ  CAK  single  1.521  0.020  1.521
 1HS  CAJ  CAI  single  1.524  0.020  1.524
 1HS  SAH  CAI  single  1.816  0.020  1.816
 1HS  SAH  CAG  single  1.817  0.020  1.817
 1HS  CAF  CAG  single  1.516  0.020  1.516
 1HS  CAF  SAE  single  1.806  0.020  1.806
 1HS  OAL  SAE  deloc   1.476  0.020  1.476
 1HS  SAE  OAD  deloc   1.476  0.020  1.476
 1HS  SAE  OAB  deloc   1.476  0.020  1.476
 1HS  CAK  H1   single  0.970  0.020  1.090
 1HS  CAK  H2   single  0.970  0.020  1.090
 1HS  CAK  H3   single  0.970  0.020  1.090
 1HS  CAJ  H4   single  0.970  0.020  1.090
 1HS  OAC  H5   single  0.850  0.020  0.980
 1HS  CAI  H6   single  0.970  0.020  1.090
 1HS  CAI  H7   single  0.970  0.020  1.090
 1HS  CAG  H8   single  0.970  0.020  1.090
 1HS  CAG  H9   single  0.970  0.020  1.090
 1HS  CAF  H10  single  0.970  0.020  1.090
 1HS  CAF  H11  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
 1HS  H3   CAK  H2   108.26  3.000
 1HS  H3   CAK  H1   107.76  3.000
 1HS  H2   CAK  H1   107.91  3.000
 1HS  H3   CAK  CAJ  111.02  3.000
 1HS  H2   CAK  CAJ  110.75  3.000
 1HS  H1   CAK  CAJ  111.01  3.000
 1HS  H4   CAJ  CAI  108.16  3.000
 1HS  H4   CAJ  OAC  105.19  3.000
 1HS  CAI  CAJ  OAC  111.53  3.000
 1HS  H4   CAJ  CAK  108.96  3.000
 1HS  CAI  CAJ  CAK  110.66  3.000
 1HS  OAC  CAJ  CAK  112.10  3.000
 1HS  H5   OAC  CAJ  108.39  3.000
 1HS  H7   CAI  H6   107.73  3.000
 1HS  H7   CAI  SAH  109.49  3.000
 1HS  H6   CAI  SAH  109.15  3.000
 1HS  H7   CAI  CAJ  110.84  3.000
 1HS  H6   CAI  CAJ  109.58  3.000
 1HS  SAH  CAI  CAJ  110.00  3.000
 1HS  CAG  SAH  CAI   99.25  3.000
 1HS  H9   CAG  H8   108.31  3.000
 1HS  H9   CAG  CAF  110.30  3.000
 1HS  H8   CAG  CAF  110.58  3.000
 1HS  H9   CAG  SAH  109.10  3.000
 1HS  H8   CAG  SAH  109.37  3.000
 1HS  CAF  CAG  SAH  109.15  3.000
 1HS  H11  CAF  H10  107.96  3.000
 1HS  H11  CAF  SAE  107.10  3.000
 1HS  H10  CAF  SAE  107.29  3.000
 1HS  H11  CAF  CAG  111.22  3.000
 1HS  H10  CAF  CAG  110.98  3.000
 1HS  SAE  CAF  CAG  112.07  3.000
 1HS  OAB  SAE  OAL  113.19  3.000
 1HS  OAB  SAE  OAD  113.30  3.000
 1HS  OAL  SAE  OAD  113.05  3.000
 1HS  OAB  SAE  CAF  105.00  3.000
 1HS  OAD  SAE  CAF  105.66  3.000
 1HS  OAL  SAE  CAF  105.68  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
 1HS  Var_01  CAF  CAG  SAH  CAI  174.02  30.0  3
 1HS  Var_02  SAE  CAF  CAG  SAH  178.68  30.0  1
 1HS  Var_03  OAL  SAE  CAF  CAG   59.52  30.0  3
 1HS  Var_04  H6   CAI  SAH  CAG   45.10  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1HS  chir_01  CAJ  OAC  CAK  CAI  negativ

