# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 19:34:48 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-thio-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1S
#
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
 4SG  4SG  4-thio-alpha-D-glucopyranose  D-saccharide  24  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4SG
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
 4SG  C1   C  CH1   0   0.231  59.7003  16.6648  2.7336
 4SG  O1   O  OH1   0  -0.662  59.2227  15.3644  2.8180
 4SG  C2   C  CH1   0   0.014  61.1751  16.6749  3.1105
 4SG  O2   O  OH1   0  -0.668  61.8551  15.7834  2.2676
 4SG  C3   C  CH1   0   0.045  61.3428  16.3239  4.5832
 4SG  O3   O  OH1   0  -0.667  62.7092  16.4532  4.8844
 4SG  C4   C  CH1   0  -0.454  60.4790  17.2504  5.4484
 4SG  S4   S  S2    0  -0.225  60.6348  16.6172  7.1570
 4SG  C5   C  CH1   0   0.059  59.0304  17.2881  4.9548
 4SG  O5   O  O2    0  -0.509  59.0023  17.5571  3.5593
 4SG  C6   C  CH2   0  -0.173  58.1903  18.4161  5.5429
 4SG  O6   O  OH1   0  -0.663  57.9781  18.2096  6.9162
 4SG  H1   H  HCH1  0   0.242  59.5737  17.0693  1.7227
 4SG  HO1  H  HOH1  0   0.464  58.3622  15.3187  2.3872
 4SG  H2   H  HCH1  0   0.225  61.5293  17.7062  2.9651
 4SG  HO2  H  HOH1  0   0.454  62.7996  15.8999  2.4092
 4SG  H3   H  HCH1  0   0.220  61.0029  15.2878  4.7349
 4SG  HO3  H  HOH1  0   0.447  62.8312  16.2644  5.8229
 4SG  H4   H  HCH1  0   0.288  60.9050  18.2576  5.4173
 4SG  HS4  H  HSH1  0   0.235  60.4812  17.7689  7.8124
 4SG  H5   H  HCH1  0   0.226  58.5533  16.3245  5.1749
 4SG  H61  H  HCH2  0   0.199  58.7009  19.3690  5.3474
 4SG  H62  H  HCH2  0   0.214  57.2418  18.4408  4.9910
 4SG  HO6  H  HOH1  0   0.459  57.4456  18.9412  7.2408

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
 4SG  C1  O1   single  1.388  0.020  1.388
 4SG  C1  C2   single  1.522  0.020  1.522
 4SG  C1  O5   single  1.402  0.020  1.402
 4SG  C1  H1   single  0.970  0.020  1.090
 4SG  O1  HO1  single  0.850  0.020  0.980
 4SG  O2  C2   single  1.403  0.020  1.403
 4SG  C2  C3   single  1.523  0.020  1.523
 4SG  C2  H2   single  0.970  0.020  1.090
 4SG  O2  HO2  single  0.850  0.020  0.980
 4SG  C3  O3   single  1.405  0.020  1.405
 4SG  C3  C4   single  1.534  0.020  1.534
 4SG  C3  H3   single  0.970  0.020  1.090
 4SG  O3  HO3  single  0.850  0.020  0.980
 4SG  C5  C4   single  1.531  0.020  1.531
 4SG  C4  S4   single  1.829  0.020  1.829
 4SG  C4  H4   single  0.970  0.020  1.090
 4SG  S4  HS4  single  1.200  0.020  1.300
 4SG  O5  C5   single  1.421  0.020  1.421
 4SG  C5  C6   single  1.524  0.020  1.524
 4SG  C5  H5   single  0.970  0.020  1.090
 4SG  C6  O6   single  1.405  0.020  1.405
 4SG  C6  H61  single  0.970  0.020  1.090
 4SG  C6  H62  single  0.970  0.020  1.090
 4SG  O6  HO6  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
 4SG  H1   C1  O5   104.53  3.000
 4SG  H1   C1  C2   109.74  3.000
 4SG  O5   C1  C2   109.41  3.000
 4SG  H1   C1  O1   111.23  3.000
 4SG  O5   C1  O1   112.91  3.000
 4SG  C2   C1  O1   108.93  3.000
 4SG  HO1  O1  C1   108.94  3.000
 4SG  H2   C2  C3   107.96  3.000
 4SG  H2   C2  O2   111.12  3.000
 4SG  C3   C2  O2   112.41  3.000
 4SG  H2   C2  C1   106.58  3.000
 4SG  C3   C2  C1   110.15  3.000
 4SG  O2   C2  C1   108.46  3.000
 4SG  HO2  O2  C2   108.09  3.000
 4SG  H3   C3  C4   108.47  3.000
 4SG  H3   C3  O3   110.94  3.000
 4SG  C4   C3  O3   111.79  3.000
 4SG  H3   C3  C2   108.42  3.000
 4SG  C4   C3  C2   110.13  3.000
 4SG  O3   C3  C2   107.04  3.000
 4SG  HO3  O3  C3   108.26  3.000
 4SG  H4   C4  C5   109.67  3.000
 4SG  H4   C4  S4   108.19  3.000
 4SG  C5   C4  S4   112.97  3.000
 4SG  H4   C4  C3   108.71  3.000
 4SG  S4   C4  C3   105.66  3.000
 4SG  C5   C4  C3   111.47  3.000
 4SG  HS4  S4  C4    98.64  3.000
 4SG  H5   C5  C6   109.43  3.000
 4SG  H5   C5  O5   110.76  3.000
 4SG  C6   C5  O5   103.17  3.000
 4SG  H5   C5  C4   108.97  3.000
 4SG  C6   C5  C4   114.54  3.000
 4SG  O5   C5  C4   109.87  3.000
 4SG  C5   O5  C1   116.62  3.000
 4SG  H62  C6  H61  107.01  3.000
 4SG  H62  C6  O6   111.37  3.000
 4SG  H61  C6  O6   111.82  3.000
 4SG  H62  C6  C5   107.39  3.000
 4SG  H61  C6  C5   108.48  3.000
 4SG  O6   C6  C5   110.58  3.000
 4SG  HO6  O6  C6   107.57  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
 4SG  chir_01  C1  O1  C2  O5  positiv
 4SG  chir_02  C2  O2  C1  C3  negativ
 4SG  chir_03  C3  O3  C2  C4  positiv
 4SG  chir_04  C4  S4  C5  C3  positiv
 4SG  chir_05  C5  O5  C4  C6  negativ

