# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 08:06:16 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 6-O-sulfo-beta-D-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O
#
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
 G6S  G6S  6-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_G6S
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
 G6S  C1   C  CH1    0   0.280   1.3094   0.3332   2.0050
 G6S  C2   C  CH1    0   0.004   1.1755  -0.2840   3.3938
 G6S  C3   C  CH1    0  -0.006   1.7052   0.7030   4.4297
 G6S  C4   C  CH1    0  -0.026   3.1313   1.1369   4.0968
 G6S  C5   C  CH1    0  -0.015   3.1156   1.6940   2.6719
 G6S  C6   C  CH2    0  -0.171   4.4797   2.1588   2.2104
 G6S  O1   O  OH1    0  -0.653   0.9545  -0.6080   1.0639
 G6S  O2   O  OH1    0  -0.670  -0.1839  -0.5677   3.6085
 G6S  O4   O  OH1    0  -0.667   3.9934   0.0345   4.2362
 G6S  O5   O  O2     0  -0.495   2.6436   0.7170   1.7697
 G6S  O6   O  OC2    0  -0.615   4.2994   2.8845   1.0066
 G6S  S    S  S      0   1.573   5.6063   3.6389   0.3487
 G6S  O7   O  OS     0  -0.742   6.5505   2.5704   0.0144
 G6S  O8   O  OS     0  -0.742   6.0974   4.5583   1.3780
 G6S  O9   O  OS    -1  -0.730   4.9806   4.2897  -0.7987
 G6S  O3   O  OH1    0  -0.667   1.5862   0.0943   5.6907
 G6S  H1   H  HCH1   0   0.183   0.6637   1.2286   1.9524
 G6S  H2   H  HCH1   0   0.214   1.7856  -1.1999   3.4228
 G6S  H3   H  HCH1   0   0.220   1.0798   1.6076   4.3743
 G6S  H4   H  HCH1   0   0.236   3.4122   1.9527   4.7783
 G6S  H5   H  HCH1   0   0.222   2.4454   2.5700   2.6738
 G6S  H61  H  HCH2   0   0.225   4.9136   2.7951   2.9896
 G6S  H62  H  HCH2   0   0.222   5.1468   1.3038   2.0589
 G6S  HO2  H  HOH1   0   0.448  -0.2841  -0.8457   4.5252
 G6S  HO4  H  HOH1   0   0.457   4.8812   0.3509   4.4253
 G6S  HO3  H  HOH1   0   0.455   1.6389   0.7755   6.3685
 G6S  HO1  H  HOH1   0   0.460   0.7854  -0.1708   0.2226

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
 G6S  C1  C2   single  1.526  0.020  1.526
 G6S  C1  O1   single  1.377  0.020  1.377
 G6S  C1  O5   single  1.408  0.020  1.408
 G6S  C2  C3   single  1.526  0.020  1.526
 G6S  C2  O2   single  1.405  0.020  1.405
 G6S  C3  C4   single  1.527  0.020  1.527
 G6S  C3  O3   single  1.405  0.020  1.405
 G6S  C4  C5   single  1.530  0.020  1.530
 G6S  C4  O4   single  1.406  0.020  1.406
 G6S  C5  C6   single  1.513  0.020  1.513
 G6S  C5  O5   single  1.411  0.020  1.411
 G6S  C6  O6   single  1.417  0.020  1.417
 G6S  O6  S    single  1.646  0.020  1.646
 G6S  S   O7   deloc   1.465  0.020  1.465
 G6S  S   O8   deloc   1.465  0.020  1.465
 G6S  S   O9   deloc   1.460  0.020  1.460
 G6S  C1  H1   single  0.970  0.020  1.090
 G6S  C2  H2   single  0.970  0.020  1.090
 G6S  C3  H3   single  0.970  0.020  1.090
 G6S  C4  H4   single  0.970  0.020  1.090
 G6S  C5  H5   single  0.970  0.020  1.090
 G6S  C6  H61  single  0.970  0.020  1.090
 G6S  C6  H62  single  0.970  0.020  1.090
 G6S  O2  HO2  single  0.850  0.020  0.980
 G6S  O4  HO4  single  0.850  0.020  0.980
 G6S  O3  HO3  single  0.850  0.020  0.980
 G6S  O1  HO1  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
 G6S  H1   C1  O5   108.95  3.000
 G6S  H1   C1  O1   111.75  3.000
 G6S  O5   C1  O1   108.43  3.000
 G6S  H1   C1  C2   108.66  3.000
 G6S  O5   C1  C2   110.22  3.000
 G6S  O1   C1  C2   108.84  3.000
 G6S  H2   C2  O2   111.35  3.000
 G6S  H2   C2  C3   109.15  3.000
 G6S  O2   C2  C3   111.26  3.000
 G6S  H2   C2  C1   108.18  3.000
 G6S  O2   C2  C1   107.80  3.000
 G6S  C3   C2  C1   109.02  3.000
 G6S  H3   C3  O3   110.66  3.000
 G6S  H3   C3  C4   106.61  3.000
 G6S  O3   C3  C4   113.43  3.000
 G6S  H3   C3  C2   107.47  3.000
 G6S  O3   C3  C2   107.44  3.000
 G6S  C4   C3  C2   111.10  3.000
 G6S  H4   C4  O4   111.32  3.000
 G6S  H4   C4  C5   108.04  3.000
 G6S  O4   C4  C5   112.59  3.000
 G6S  H4   C4  C3   108.32  3.000
 G6S  O4   C4  C3   109.15  3.000
 G6S  C5   C4  C3   107.27  3.000
 G6S  H5   C5  O5   110.35  3.000
 G6S  H5   C5  C6   107.72  3.000
 G6S  O5   C5  C6   108.61  3.000
 G6S  H5   C5  C4   107.09  3.000
 G6S  O5   C5  C4   110.29  3.000
 G6S  C6   C5  C4   112.74  3.000
 G6S  H62  C6  H61  108.10  3.000
 G6S  H62  C6  O6   111.09  3.000
 G6S  H61  C6  O6   110.93  3.000
 G6S  H62  C6  C5   110.58  3.000
 G6S  H61  C6  C5   108.57  3.000
 G6S  O6   C6  C5   107.56  3.000
 G6S  HO1  O1  C1   109.39  3.000
 G6S  HO2  O2  C2   107.72  3.000
 G6S  HO4  O4  C4   109.12  3.000
 G6S  C5   O5  C1   113.50  3.000
 G6S  S    O6  C6   118.24  3.000
 G6S  O9   S   O8   114.59  3.000
 G6S  O9   S   O7   114.97  3.000
 G6S  O8   S   O7   113.71  3.000
 G6S  O9   S   O6   100.26  3.000
 G6S  O8   S   O6   105.84  3.000
 G6S  O7   S   O6   105.59  3.000
 G6S  HO3  O3  C3   108.71  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
 G6S  Var_01  O7   S   O6  C6  62.72  30.0  3
 G6S  Var_02  H61  C6  O6  S   55.57  30.0  1

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
 G6S  chir_01  C1  C2  O1  O5  positiv
 G6S  chir_02  C2  O2  C1  C3  negativ
 G6S  chir_03  C3  O3  C2  C4  positiv
 G6S  chir_04  C4  O4  C5  C3  negativ
 G6S  chir_05  C5  O5  C4  C6  negativ

