# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:23:12 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  16  10  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  OH1   0  -0.585  -1.4487   0.0341   2.6363
 3SL  C1   C  C     0   0.516  -0.1486  -0.0453   2.4152
 3SL  O12  O  O     0  -0.419   0.6573  -0.4829   3.1915
 3SL  C2   C  CH1   0  -0.074   0.2171   0.4863   1.0337
 3SL  O2   O  OH1   0  -0.637   1.5923   0.5695   0.8629
 3SL  C3   C  CH2   0  -0.681  -0.4727  -0.3728  -0.0323
 3SL  S    S  S     0   1.453   0.0475   0.1392  -1.6683
 3SL  O3S  O  OS    0  -0.642   1.3162  -0.4700  -2.0079
 3SL  O1S  O  OS    0  -0.650  -0.1251   1.5707  -1.7887
 3SL  O2S  O  OS    0  -0.708  -1.1006  -0.4830  -2.5923
 3SL  H11  H  HOH1  0   0.493  -1.6707  -0.3209   3.5112
 3SL  H2   H  HCH1  0   0.310  -0.1725   1.5053   0.9579
 3SL  HO2  H  HOH1  0   0.457   1.9944  -0.2932   1.0175
 3SL  H31  H  HCH2  0   0.328  -0.2294  -1.4331   0.0660
 3SL  H32  H  HCH2  0   0.334  -1.5555  -0.2560   0.0133
 3SL  H2S  H  H     0   0.505  -0.9227  -1.4066  -2.8342

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   single  1.321  0.020  1.321
 3SL  O11  H11  single  0.850  0.020  0.980
 3SL  C1   O12  double  1.201  0.020  1.201
 3SL  C1   C2   single  1.525  0.020  1.525
 3SL  C2   O2   single  1.388  0.020  1.388
 3SL  C2   C3   single  1.533  0.020  1.533
 3SL  C2   H2   single  0.970  0.020  1.090
 3SL  O2   HO2  single  0.850  0.020  0.980
 3SL  C3   S    single  1.791  0.020  1.791
 3SL  C3   H31  single  0.970  0.020  1.090
 3SL  C3   H32  single  0.970  0.020  1.090
 3SL  S    O3S  double  1.448  0.020  1.448
 3SL  S    O1S  double  1.447  0.020  1.447
 3SL  S    O2S  single  1.600  0.020  1.600
 3SL  O2S  H2S  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
 3SL  H11  O11  C1   110.75  3.000
 3SL  C2   C1   O12  123.47  3.000
 3SL  C2   C1   O11  111.51  3.000
 3SL  O12  C1   O11  125.02  3.000
 3SL  H2   C2   C3   108.28  3.000
 3SL  H2   C2   O2   106.77  3.000
 3SL  C3   C2   O2   113.19  3.000
 3SL  H2   C2   C1   107.59  3.000
 3SL  C3   C2   C1   109.07  3.000
 3SL  O2   C2   C1   111.71  3.000
 3SL  HO2  O2   C2   109.86  3.000
 3SL  H32  C3   H31  108.76  3.000
 3SL  H32  C3   S    107.22  3.000
 3SL  H31  C3   S    107.16  3.000
 3SL  H32  C3   C2   110.97  3.000
 3SL  H31  C3   C2   112.40  3.000
 3SL  S    C3   C2   110.13  3.000
 3SL  O2S  S    O1S  104.54  3.000
 3SL  O2S  S    O3S  109.25  3.000
 3SL  O1S  S    O3S  120.09  3.000
 3SL  O2S  S    C3   102.00  3.000
 3SL  O1S  S    C3   108.91  3.000
 3SL  O3S  S    C3   110.39  3.000
 3SL  H2S  O2S  S    112.48  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  CONST_01  H11  O11  C1  O12   0.00   0.0  0
 3SL  Var_01    O3S  S    C3  C2   82.47  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
 3SL  plan-1  H11  0.020

