# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 02:18:33 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: (2R)-2-hydroxy-3-sulfopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](C[S](O)(=O)=O)C(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
 3SL  3SL  '(2R)-2-hydroxy-3-sulfopropanoic acid'  ligand  14  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3SL
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
 3SL  O11  O  OC    -1  -0.592  -1.4051   0.0426   2.6731
 3SL  C1   C  C      0   0.398  -0.1990  -0.0423   2.4006
 3SL  O12  O  O      0  -0.606   0.7327  -0.4019   3.1556
 3SL  C2   C  CH1    0  -0.083   0.2500   0.3424   0.9677
 3SL  O2   O  OH1    0  -0.691   1.6372   0.1726   0.8571
 3SL  C3   C  CH2    0  -0.648  -0.5177  -0.4802  -0.0557
 3SL  S    S  S      0   1.399  -0.2075  -0.0218  -1.7711
 3SL  O3S  O  OS     0  -0.771   1.1834  -0.3989  -2.0852
 3SL  O1S  O  OS     0  -0.776  -0.4388   1.4371  -1.8429
 3SL  O2S  O  OS    -1  -0.776  -1.1947  -0.7988  -2.5518
 3SL  H2   H  HCH1   0   0.206  -0.0181   1.3981   0.8177
 3SL  HO2  H  HOH1   0   0.425   1.8729  -0.1339   1.7540
 3SL  H31  H  HCH2   0   0.255  -0.2920  -1.5454   0.0437
 3SL  H32  H  HCH2   0   0.260  -1.5879  -0.3462   0.1062

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
 3SL  O11  C1   deloc   1.239  0.020  1.239
 3SL  C1   O12  deloc   1.252  0.020  1.252
 3SL  C1   C2   single  1.550  0.020  1.550
 3SL  C2   O2   single  1.402  0.020  1.402
 3SL  C2   C3   single  1.521  0.020  1.521
 3SL  C2   H2   single  0.970  0.020  1.090
 3SL  O2   HO2  single  0.850  0.020  0.980
 3SL  C3   S    single  1.803  0.020  1.803
 3SL  C3   H31  single  0.970  0.020  1.090
 3SL  C3   H32  single  0.970  0.020  1.090
 3SL  S    O3S  deloc   1.475  0.020  1.475
 3SL  S    O1S  deloc   1.479  0.020  1.479
 3SL  S    O2S  deloc   1.479  0.020  1.479

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
 3SL  C2   C1  O12  114.40  3.000
 3SL  C2   C1  O11  117.91  3.000
 3SL  O12  C1  O11  127.68  3.000
 3SL  H2   C2  C3   107.72  3.000
 3SL  H2   C2  O2   110.29  3.000
 3SL  C3   C2  O2   112.39  3.000
 3SL  H2   C2  C1   107.08  3.000
 3SL  C3   C2  C1   109.97  3.000
 3SL  O2   C2  C1   109.24  3.000
 3SL  HO2  O2  C2   101.79  3.000
 3SL  H32  C3  H31  107.99  3.000
 3SL  H32  C3  S    106.19  3.000
 3SL  H31  C3  S    107.39  3.000
 3SL  H32  C3  C2   109.21  3.000
 3SL  H31  C3  C2   111.19  3.000
 3SL  S    C3  C2   114.58  3.000
 3SL  O2S  S   O1S  112.85  3.000
 3SL  O2S  S   O3S  112.50  3.000
 3SL  O1S  S   O3S  112.91  3.000
 3SL  O2S  S   C3   104.70  3.000
 3SL  O1S  S   C3   105.68  3.000
 3SL  O3S  S   C3   107.45  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
 3SL  Var_01  O3S  S  C3  C2  68.41  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
 3SL  chir_01  C2  C1  O2  C3  negativ

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
 3SL  plan-1  O11  0.020
 3SL  plan-1  C1   0.020
 3SL  plan-1  O12  0.020
 3SL  plan-1  C2   0.020

