# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 12:14:27 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: (2R)-3-sulfanylpropane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)CS
#
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
 SGM  SGM  (2R)-3-sulfanylpropane-1,2-diol  ligand  14  6  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SGM
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
 SGM  C1   C  CH2   0  -0.587   0.7556  -0.7844   0.3970
 SGM  C2   C  CH1   0   0.008  -0.4277  -0.0114  -0.1715
 SGM  O2   O  OH1   0  -0.655  -0.3680   1.3551   0.1629
 SGM  C3   C  CH2   0  -0.154  -1.7273  -0.6646   0.2705
 SGM  O3   O  OH1   0  -0.668  -2.8015  -0.0312  -0.3797
 SGM  S1   S  S2    0  -0.243   2.2898   0.1190   0.0028
 SGM  H11  H  HCH2  0   0.264   0.6632  -0.8979   1.4799
 SGM  H12  H  HCH2  0   0.279   0.7997  -1.7793  -0.0447
 SGM  H2   H  HCH1  0   0.240  -0.3699  -0.0488  -1.2637
 SGM  HO2  H  HOH1  0   0.445  -0.4096   1.4412   1.1222
 SGM  H31  H  HCH2  0   0.200  -1.6779  -1.7346   0.0300
 SGM  H32  H  HCH2  0   0.197  -1.8099  -0.5909   1.3645
 SGM  HO3  H  HOH1  0   0.456  -3.6180  -0.4302  -0.0664
 SGM  HS1  H  HSH1  0   0.218   3.1342  -0.8909   0.2380

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
 SGM  C1  C2   single  1.523  0.020  1.523
 SGM  C1  S1   single  1.824  0.020  1.824
 SGM  C1  H11  single  0.970  0.020  1.090
 SGM  C1  H12  single  0.970  0.020  1.090
 SGM  C2  O2   single  1.408  0.020  1.408
 SGM  C2  C3   single  1.520  0.020  1.520
 SGM  C2  H2   single  0.970  0.020  1.090
 SGM  O2  HO2  single  0.850  0.020  0.980
 SGM  C3  O3   single  1.406  0.020  1.406
 SGM  C3  H31  single  0.970  0.020  1.090
 SGM  C3  H32  single  0.970  0.020  1.090
 SGM  O3  HO3  single  0.850  0.020  0.980
 SGM  S1  HS1  single  1.200  0.020  1.300

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
 SGM  H12  C1  H11  108.08  3.000
 SGM  H12  C1  S1   109.32  3.000
 SGM  H11  C1  S1   109.68  3.000
 SGM  H12  C1  C2   110.09  3.000
 SGM  H11  C1  C2   110.90  3.000
 SGM  S1   C1  C2   108.75  3.000
 SGM  H2   C2  C3   108.70  3.000
 SGM  H2   C2  O2   105.54  3.000
 SGM  C3   C2  O2   112.59  3.000
 SGM  H2   C2  C1   108.30  3.000
 SGM  C3   C2  C1   109.73  3.000
 SGM  O2   C2  C1   111.77  3.000
 SGM  HO2  O2  C2   108.73  3.000
 SGM  H32  C3  H31  106.65  3.000
 SGM  H32  C3  O3   111.86  3.000
 SGM  H31  C3  O3   111.85  3.000
 SGM  H32  C3  C2   108.95  3.000
 SGM  H31  C3  C2   108.46  3.000
 SGM  O3   C3  C2   108.97  3.000
 SGM  HO3  O3  C3   108.13  3.000
 SGM  HS1  S1  C1    96.84  3.000

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
 SGM  chir_01  C2  C1  O2  C3  positiv

