# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 21:55:33 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@@H]2CO[C@@H]([C@H]2O)[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
 DGS  DGS  3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose  D-saccharide  24  15  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DGS
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
 DGS  C1   C  CH1    0   0.269  27.1161  7.3848  11.9373
 DGS  C2   C  CH1    0  -0.031  27.4242  5.9412  11.5169
 DGS  C3   C  CH1    0  -0.070  28.8515  5.5924  11.9678
 DGS  C4   C  CH1    0   0.024  28.9414  5.7200  13.4786
 DGS  C5   C  CH1    0  -0.093  28.8810  7.2504  13.5420
 DGS  C6   C  CH2    0  -0.201  29.8776  7.6126  12.4476
 DGS  O1   O  OH1    0  -0.650  25.7578  7.6034  11.8821
 DGS  O2   O  OC2    0  -0.618  26.4523  5.0981  12.1045
 DGS  O3   O  O2     0  -0.496  29.7422  6.5837  11.4676
 DGS  O4   O  OH1    0  -0.663  30.1737  5.2053  13.9082
 DGS  O5   O  O2     0  -0.495  27.5567  7.6615  13.2553
 DGS  O7   O  OS    -1  -0.723  25.0079  3.1834  12.1055
 DGS  O8   O  OS     0  -0.728  27.4288  2.8222  12.3179
 DGS  O9   O  OS     0  -0.734  26.4912  3.5450  10.1666
 DGS  S    S  S      0   1.569  26.3434  3.5205  11.6237
 DGS  H1   H  HCH1   0   0.209  27.6398  8.0480  11.2341
 DGS  H2   H  HCH1   0   0.259  27.3614  5.8917  10.4238
 DGS  H3   H  HCH1   0   0.262  29.1652  4.6194  11.5877
 DGS  H4   H  HCH1   0   0.246  28.0983  5.2568  13.9986
 DGS  H5   H  HCH1   0   0.269  29.1446  7.6723  14.5136
 DGS  H61  H  HCH2   0   0.241  29.6823  8.5917  12.0022
 DGS  H62  H  HCH2   0   0.238  30.8963  7.6225  12.8448
 DGS  HO1  H  HOH1   0   0.461  25.5964  8.5509  11.8230
 DGS  HO4  H  HOH1   0   0.453  30.2467  5.3475  14.8575

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
 DGS  C1  C2   single  1.535  0.020  1.535
 DGS  C1  O1   single  1.377  0.020  1.377
 DGS  C1  O5   single  1.417  0.020  1.417
 DGS  C1  H1   single  0.970  0.020  1.090
 DGS  C2  C3   single  1.537  0.020  1.537
 DGS  C2  O2   single  1.414  0.020  1.414
 DGS  C2  H2   single  0.970  0.020  1.090
 DGS  C3  C4   single  1.519  0.020  1.519
 DGS  C3  O3   single  1.423  0.020  1.423
 DGS  C3  H3   single  0.970  0.020  1.090
 DGS  C4  C5   single  1.533  0.020  1.533
 DGS  C4  O4   single  1.403  0.020  1.403
 DGS  C4  H4   single  0.970  0.020  1.090
 DGS  C5  C6   single  1.524  0.020  1.524
 DGS  C5  O5   single  1.416  0.020  1.416
 DGS  C5  H5   single  0.970  0.020  1.090
 DGS  C6  O3   single  1.427  0.020  1.427
 DGS  C6  H61  single  0.970  0.020  1.090
 DGS  C6  H62  single  0.970  0.020  1.090
 DGS  O1  HO1  single  0.850  0.020  0.980
 DGS  O2  S    single  1.653  0.020  1.653
 DGS  O4  HO4  single  0.850  0.020  0.980
 DGS  O7  S    deloc   1.459  0.020  1.459
 DGS  O8  S    deloc   1.465  0.020  1.465
 DGS  O9  S    deloc   1.465  0.020  1.465

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
 DGS  H1   C1  O5   109.21  3.000
 DGS  H1   C1  O1   110.40  3.000
 DGS  O5   C1  O1   108.25  3.000
 DGS  H1   C1  C2   107.25  3.000
 DGS  O5   C1  C2   112.09  3.000
 DGS  O1   C1  C2   109.65  3.000
 DGS  H2   C2  O2   110.37  3.000
 DGS  H2   C2  C3   109.60  3.000
 DGS  O2   C2  C3   112.39  3.000
 DGS  H2   C2  C1   107.71  3.000
 DGS  O2   C2  C1   108.00  3.000
 DGS  C3   C2  C1   108.64  3.000
 DGS  H3   C3  O3   108.59  3.000
 DGS  H3   C3  C4   113.86  3.000
 DGS  O3   C3  C4   104.71  3.000
 DGS  H3   C3  C2   111.56  3.000
 DGS  O3   C3  C2   108.66  3.000
 DGS  C4   C3  C2   109.13  3.000
 DGS  H4   C4  O4   112.10  3.000
 DGS  H4   C4  C5   111.89  3.000
 DGS  O4   C4  C5   112.84  3.000
 DGS  H4   C4  C3   113.07  3.000
 DGS  O4   C4  C3   109.01  3.000
 DGS  C5   C4  C3    97.05  3.000
 DGS  H5   C5  O5   107.09  3.000
 DGS  H5   C5  C6   112.92  3.000
 DGS  O5   C5  C6   113.41  3.000
 DGS  H5   C5  C4   114.41  3.000
 DGS  O5   C5  C4   108.56  3.000
 DGS  C6   C5  C4   100.48  3.000
 DGS  H62  C6  H61  107.84  3.000
 DGS  H62  C6  O3   110.14  3.000
 DGS  H61  C6  O3   110.42  3.000
 DGS  H62  C6  C5   110.53  3.000
 DGS  H61  C6  C5   112.87  3.000
 DGS  O3   C6  C5   105.05  3.000
 DGS  HO1  O1  C1   108.90  3.000
 DGS  S    O2  C2   119.56  3.000
 DGS  C6   O3  C3   108.67  3.000
 DGS  HO4  O4  C4   108.32  3.000
 DGS  C5   O5  C1   114.99  3.000
 DGS  O9   S   O8   113.86  3.000
 DGS  O9   S   O7   115.13  3.000
 DGS  O8   S   O7   114.29  3.000
 DGS  O9   S   O2   105.47  3.000
 DGS  O8   S   O2   105.56  3.000
 DGS  O7   S   O2   100.65  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
 DGS  Var_01  C5  C6  O3  C3    -5.76  30.0  3
 DGS  Var_02  O7  S   O2  C2  -161.91  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
 DGS  chir_01  C1  C2  O1  O5  negativ
 DGS  chir_02  C2  O2  C3  C1  positiv
 DGS  chir_03  C3  O3  C4  C2  negativ
 DGS  chir_04  C4  O4  C3  C5  positiv
 DGS  chir_05  C5  O5  C4  C6  negativ

