# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 08:41:33 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-O-sulfo-beta-D-galactopyranose
#   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]1O[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
 G4S  G4S  4-O-sulfo-beta-D-galactopyranose  D-saccharide  27  16  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G4S
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
 G4S  C1   C  CH1    0   0.279  -1.7210  -0.5803  10.9508
 G4S  C2   C  CH1    0   0.000  -2.0537  -0.6782   9.4653
 G4S  C3   C  CH1    0   0.019  -2.1538   0.7330   8.8814
 G4S  C4   C  CH1    0  -0.071  -3.1546   1.5670   9.6772
 G4S  C5   C  CH1    0  -0.008  -2.7464   1.5386  11.1475
 G4S  C6   C  CH2    0  -0.155  -3.7033   2.3177  12.0261
 G4S  O1   O  OH1    0  -0.653  -1.7423  -1.8420  11.5045
 G4S  O2   O  OH1    0  -0.671  -1.0306  -1.4079   8.8355
 G4S  O3   O  OH1    0  -0.696  -2.3803   0.6898   7.4972
 G4S  O4   O  OC2    0  -0.621  -4.4686   1.0157   9.5819
 G4S  O5   O  O2     0  -0.494  -2.6859   0.2079  11.6098
 G4S  O6   O  OH1    0  -0.665  -3.1496   2.4143  13.3163
 G4S  S    S  S      0   1.586  -5.5610   1.7072   8.5686
 G4S  O7   O  OS     0  -0.709  -6.7491   0.9147   8.8508
 G4S  O8   O  OS     0  -0.742  -4.9987   1.5009   7.2189
 G4S  O9   O  OS    -1  -0.720  -5.6387   3.1154   8.9510
 G4S  H1   H  HCH1   0   0.182  -0.7294  -0.1045  11.0630
 G4S  H2   H  HCH1   0   0.208  -3.0257  -1.1845   9.3604
 G4S  H3   H  HCH1   0   0.221  -1.1762   1.2138   9.0263
 G4S  H4   H  HCH1   0   0.266  -3.1335   2.6054   9.3259
 G4S  H5   H  HCH1   0   0.229  -1.7541   2.0148  11.2147
 G4S  H61  H  HCH2   0   0.200  -3.8489   3.3060  11.5704
 G4S  H62  H  HCH2   0   0.206  -4.6798   1.8210  12.0391
 G4S  HO1  H  HOH1   0   0.460  -1.2913  -1.8250  12.3556
 G4S  HO2  H  HOH1   0   0.447  -1.1871  -1.3600   7.8860
 G4S  HO3  H  HOH1   0   0.450  -3.3277   0.8192   7.3087
 G4S  HO6  H  HOH1   0   0.454  -3.7955   2.8414  13.8856

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
 G4S  C1  C2   single  1.525  0.020  1.525
 G4S  C1  O1   single  1.378  0.020  1.378
 G4S  C1  O5   single  1.409  0.020  1.409
 G4S  C1  H1   single  0.970  0.020  1.090
 G4S  C2  C3   single  1.530  0.020  1.530
 G4S  C2  O2   single  1.406  0.020  1.406
 G4S  C2  H2   single  0.970  0.020  1.090
 G4S  C3  C4   single  1.527  0.020  1.527
 G4S  C3  O3   single  1.403  0.020  1.403
 G4S  C3  H3   single  0.970  0.020  1.090
 G4S  C4  C5   single  1.526  0.020  1.526
 G4S  C4  O4   single  1.428  0.020  1.428
 G4S  C4  H4   single  0.970  0.020  1.090
 G4S  C5  C6   single  1.515  0.020  1.515
 G4S  C5  O5   single  1.410  0.020  1.410
 G4S  C5  H5   single  0.970  0.020  1.090
 G4S  C6  O6   single  1.407  0.020  1.407
 G4S  C6  H61  single  0.970  0.020  1.090
 G4S  C6  H62  single  0.970  0.020  1.090
 G4S  O1  HO1  single  0.850  0.020  0.980
 G4S  O2  HO2  single  0.850  0.020  0.980
 G4S  O3  HO3  single  0.850  0.020  0.980
 G4S  O4  S    single  1.643  0.020  1.643
 G4S  O6  HO6  single  0.850  0.020  0.980
 G4S  S   O7   deloc   1.456  0.020  1.456
 G4S  S   O8   deloc   1.477  0.020  1.477
 G4S  S   O9   deloc   1.461  0.020  1.461

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
 G4S  H1   C1  O5   109.02  3.000
 G4S  H1   C1  O1   111.54  3.000
 G4S  O5   C1  O1   108.27  3.000
 G4S  H1   C1  C2   108.79  3.000
 G4S  O5   C1  C2   109.99  3.000
 G4S  O1   C1  C2   109.22  3.000
 G4S  H2   C2  O2   111.17  3.000
 G4S  H2   C2  C3   109.26  3.000
 G4S  O2   C2  C3   110.81  3.000
 G4S  H2   C2  C1   108.35  3.000
 G4S  O2   C2  C1   108.11  3.000
 G4S  C3   C2  C1   109.07  3.000
 G4S  H3   C3  O3   106.68  3.000
 G4S  H3   C3  C4   105.98  3.000
 G4S  O3   C3  C4   115.16  3.000
 G4S  H3   C3  C2   107.15  3.000
 G4S  O3   C3  C2   111.01  3.000
 G4S  C4   C3  C2   110.35  3.000
 G4S  H4   C4  O4   111.22  3.000
 G4S  H4   C4  C5   108.74  3.000
 G4S  O4   C4  C5   107.65  3.000
 G4S  H4   C4  C3   109.74  3.000
 G4S  O4   C4  C3   110.94  3.000
 G4S  C5   C4  C3   108.47  3.000
 G4S  H5   C5  O5   110.42  3.000
 G4S  H5   C5  C6   108.12  3.000
 G4S  O5   C5  C6   108.81  3.000
 G4S  H5   C5  C4   106.94  3.000
 G4S  O5   C5  C4   110.18  3.000
 G4S  C6   C5  C4   112.35  3.000
 G4S  H62  C6  H61  107.14  3.000
 G4S  H62  C6  O6   111.77  3.000
 G4S  H61  C6  O6   111.77  3.000
 G4S  H62  C6  C5   109.68  3.000
 G4S  H61  C6  C5   107.82  3.000
 G4S  O6   C6  C5   108.57  3.000
 G4S  HO1  O1  C1   109.37  3.000
 G4S  HO2  O2  C2   107.30  3.000
 G4S  HO3  O3  C3   110.10  3.000
 G4S  S    O4  C4   119.38  3.000
 G4S  C5   O5  C1   113.82  3.000
 G4S  HO6  O6  C6   108.01  3.000
 G4S  O9   S   O8   113.20  3.000
 G4S  O9   S   O7   115.50  3.000
 G4S  O8   S   O7   114.33  3.000
 G4S  O9   S   O4   106.24  3.000
 G4S  O8   S   O4   104.58  3.000
 G4S  O7   S   O4   101.19  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
 G4S  Var_01  O7  S  O4  C4  -176.16  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
 G4S  chir_01  C1  C2  O1  O5  positiv
 G4S  chir_02  C2  O2  C1  C3  negativ
 G4S  chir_03  C3  O3  C2  C4  positiv
 G4S  chir_04  C4  O4  C3  C5  positiv
 G4S  chir_05  C5  O5  C4  C6  negativ

