# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:19:17 2019
#
#   Ligand name: 1,4-dithio-beta-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](S)[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
SSG        SSG '1,4-dithio-beta-D-glucopyranose' d-saccharide 24 12 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_SSG
#
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
SSG         C1     C   CH1    0    .      -0.8047   -0.7329   -1.4163
SSG         S1     S   S2     0    .      -1.3830   -0.5303   -3.0731
SSG         C2     C   CH1    0    .       0.7180   -0.7493   -1.4231
SSG         O2     O   OH1    0    .       1.1673   -1.9272   -2.1209
SSG         C3     C   CH1    0    .       1.2812   -0.7620   -0.0501
SSG         O3     O   OH1    0    .       2.7262   -0.6164   -0.1343
SSG         C4     C   CH1    0    .       0.7324    0.3472    0.7921
SSG         C5     C   CH1    0    .      -0.7981    0.3640    0.7941
SSG         O5     O   O2     0    .      -1.3541    0.3780   -0.5696
SSG         C6     C   CH2    0    .      -1.2686    1.5844    1.5222
SSG         O6     O   OH1    0    .      -2.6594    1.6942    1.3990
SSG         S4     S   S2     0    .       1.3307    0.1281    2.5342
SSG         H1     H   HCH1   0    .      -1.1626   -1.6785   -1.0272
SSG         H1S    H   HSH1   0    .      -2.6230   -0.9943   -3.1688
SSG         H2     H   HCH1   0    .       1.0762    0.1320   -1.9413
SSG         H2O    H   HOH1   0    .       1.4670   -1.6869   -2.9835
SSG         H3     H   HCH1   0    .       1.0435   -1.7094    0.4183
SSG         H3O    H   HOH1   0    .       3.1414   -1.3851    0.2240
SSG         H4     H   HCH1   0    .       1.0933    1.2929    0.4061
SSG         H5     H   HCH1   0    .      -1.1569   -0.5190    1.3091
SSG         H62    H   HCH2   0    .      -1.0037    1.5043    2.5711
SSG         H61    H   HCH2   0    .      -0.7973    2.4637    1.0963
SSG         H6     H   HOH1   0    .      -2.9815    2.3275    2.0211
SSG         H4S    H   HSH1   0    .       2.2157    1.0751    2.8205
#
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
SSG   C1      S1    single        1.766 0.020     1.766
SSG   C1      C2    single        1.523 0.020     1.523
SSG   C1      O5    single        1.501 0.020     1.501
SSG   C1      H1    single        0.970 0.020     1.090
SSG   S1      H1S   single        1.200 0.020     1.300
SSG   C2      O2    single        1.441 0.020     1.441
SSG   C2      C3    single        1.484 0.020     1.484
SSG   C2      H2    single        0.970 0.020     1.090
SSG   O2      H2O   single        0.850 0.020     0.980
SSG   C3      O3    single        1.455 0.020     1.455
SSG   C3      C4    single        1.497 0.020     1.497
SSG   C3      H3    single        0.970 0.020     1.090
SSG   O3      H3O   single        0.850 0.020     0.980
SSG   C4      C5    single        1.531 0.020     1.531
SSG   C4      S4    single        1.855 0.020     1.855
SSG   C4      H4    single        0.970 0.020     1.090
SSG   C5      O5    single        1.473 0.020     1.473
SSG   C5      C6    single        1.497 0.020     1.497
SSG   C5      H5    single        0.970 0.020     1.090
SSG   C6      O6    single        1.401 0.020     1.401
SSG   C6      H62   single        0.970 0.020     1.090
SSG   C6      H61   single        0.970 0.020     1.090
SSG   O6      H6    single        0.850 0.020     0.980
SSG   S4      H4S   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
SSG   H1      C1      O5          108.82 3.000
SSG   H1      C1      C2          108.82 3.000
SSG   O5      C1      C2          112.11 3.000
SSG   H1      C1      S1          109.20 3.000
SSG   O5      C1      S1          108.93 3.000
SSG   C2      C1      S1          108.93 3.000
SSG   H1S     S1      C1          109.47 3.000
SSG   H2      C2      C3          108.90 3.000
SSG   H2      C2      O2          109.28 3.000
SSG   C3      C2      O2          108.83 3.000
SSG   H2      C2      C1          108.90 3.000
SSG   C3      C2      C1          112.05 3.000
SSG   O2      C2      C1          108.83 3.000
SSG   H2O     O2      C2          109.47 3.000
SSG   H3      C3      C4          108.92 3.000
SSG   H3      C3      O3          109.30 3.000
SSG   C4      C3      O3          108.82 3.000
SSG   H3      C3      C2          108.92 3.000
SSG   C4      C3      C2          112.03 3.000
SSG   O3      C3      C2          108.82 3.000
SSG   H3O     O3      C3          109.47 3.000
SSG   H4      C4      S4          109.29 3.000
SSG   H4      C4      C5          108.91 3.000
SSG   S4      C4      C5          108.82 3.000
SSG   H4      C4      C3          108.91 3.000
SSG   S4      C4      C3          108.82 3.000
SSG   C5      C4      C3          112.05 3.000
SSG   H5      C5      C6          109.22 3.000
SSG   H5      C5      O5          108.84 3.000
SSG   C6      C5      O5          108.90 3.000
SSG   H5      C5      C4          108.84 3.000
SSG   C6      C5      C4          108.90 3.000
SSG   O5      C5      C4          112.11 3.000
SSG   C5      O5      C1          112.15 3.000
SSG   H61     C6      H62         109.47 3.000
SSG   H61     C6      O6          109.47 3.000
SSG   H62     C6      O6          109.47 3.000
SSG   H61     C6      C5          109.47 3.000
SSG   H62     C6      C5          109.47 3.000
SSG   O6      C6      C5          109.47 3.000
SSG   H6      O6      C6          109.47 3.000
SSG   H4S     S4      C4          109.47 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
SSG chir_01   C1      S1      C2      O5    negativ
SSG chir_02   C2      O2      C1      C3    negativ
SSG chir_03   C3      O3      C2      C4    positiv
SSG chir_04   C4      S4      C5      C3    positiv
SSG chir_05   C5      O5      C4      C6    negativ
