# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:40:58 2019
#
#   Ligand name: 4-thio-beta-D-glucopyranose
#   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
SGC        SGC '4-thio-beta-D-glucopyranose' d-saccharide 24 12 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_SGC
#
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
SGC         C1     C   CH1    0    .      -0.8241   -0.7571   -1.4502
SGC         O1     O   OH1    0    .      -1.2640   -0.6112   -2.7261
SGC         C2     C   CH1    0    .       0.7013   -0.7571   -1.4502
SGC         O2     O   OH1    0    .       1.1661   -1.9325   -2.1400
SGC         C3     C   CH1    0    .       1.2583   -0.7571   -0.0754
SGC         O3     O   OH1    0    .       2.7004   -0.5967   -0.1538
SGC         C4     C   CH1    0    .       0.6925    0.3528    0.7610
SGC         C5     C   CH1    0    .      -0.8407    0.3531    0.7564
SGC         O5     O   O2     0    .      -1.3906    0.3549   -0.6088
SGC         C6     C   CH2    0    .      -1.3272    1.5710    1.4762
SGC         O6     O   OH1    0    .      -2.7200    1.6584    1.3574
SGC         S4     S   S2     0    .       1.2843    0.1493    2.5026
SGC         H1     H   HCH1   0    .      -1.1738   -1.7047   -1.0588
SGC         H1O    H   HOH1   0    .      -2.1581   -0.9047   -2.7860
SGC         H2     H   HCH1   0    .       1.0523    0.1255   -1.9711
SGC         H2O    H   HOH1   0    .       1.6064   -1.6777   -2.9339
SGC         H3     H   HCH1   0    .       1.0287   -1.7048    0.3966
SGC         H3O    H   HOH1   0    .       3.1216   -1.3400    0.2451
SGC         H4     H   HCH1   0    .       1.0450    1.3003    0.3719
SGC         H5     H   HCH1   0    .      -1.1923   -0.5312    1.2739
SGC         H62    H   HCH2   0    .      -1.0577    1.5033    2.5233
SGC         H61    H   HCH2   0    .      -0.8717    2.4530    1.0424
SGC         H6     H   HOH1   0    .      -3.0352    2.3791    1.8772
SGC         H4S    H   HSH1   0    .       2.1984    1.0738    2.7703
#
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
SGC   C1      O1    single        1.357 0.020     1.357
SGC   C1      C2    single        1.525 0.020     1.525
SGC   C1      O5    single        1.505 0.020     1.505
SGC   C1      H1    single        0.970 0.020     1.090
SGC   O1      H1O   single        0.850 0.020     0.980
SGC   C2      O2    single        1.440 0.020     1.440
SGC   C2      C3    single        1.483 0.020     1.483
SGC   C2      H2    single        0.970 0.020     1.090
SGC   O2      H2O   single        0.850 0.020     0.980
SGC   C3      O3    single        1.453 0.020     1.453
SGC   C3      C4    single        1.501 0.020     1.501
SGC   C3      H3    single        0.970 0.020     1.090
SGC   O3      H3O   single        0.850 0.020     0.980
SGC   C4      C5    single        1.533 0.020     1.533
SGC   C4      S4    single        1.851 0.020     1.851
SGC   C4      H4    single        0.970 0.020     1.090
SGC   C5      O5    single        1.472 0.020     1.472
SGC   C5      C6    single        1.496 0.020     1.496
SGC   C5      H5    single        0.970 0.020     1.090
SGC   C6      O6    single        1.401 0.020     1.401
SGC   C6      H62   single        0.970 0.020     1.090
SGC   C6      H61   single        0.970 0.020     1.090
SGC   O6      H6    single        0.850 0.020     0.980
SGC   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
SGC   H1      C1      O5          108.83 3.000
SGC   H1      C1      C2          108.83 3.000
SGC   O5      C1      C2          112.11 3.000
SGC   H1      C1      O1          109.21 3.000
SGC   O5      C1      O1          108.91 3.000
SGC   C2      C1      O1          108.91 3.000
SGC   H1O     O1      C1          109.48 3.000
SGC   H2      C2      C3          108.91 3.000
SGC   H2      C2      O2          109.28 3.000
SGC   C3      C2      O2          108.83 3.000
SGC   H2      C2      C1          108.90 3.000
SGC   C3      C2      C1          112.05 3.000
SGC   O2      C2      C1          108.83 3.000
SGC   H2O     O2      C2          109.48 3.000
SGC   H3      C3      C4          108.92 3.000
SGC   H3      C3      O3          109.29 3.000
SGC   C4      C3      O3          108.82 3.000
SGC   H3      C3      C2          108.92 3.000
SGC   C4      C3      C2          112.03 3.000
SGC   O3      C3      C2          108.82 3.000
SGC   H3O     O3      C3          109.48 3.000
SGC   H4      C4      S4          109.28 3.000
SGC   H4      C4      C5          108.91 3.000
SGC   S4      C4      C5          108.83 3.000
SGC   H4      C4      C3          108.91 3.000
SGC   S4      C4      C3          108.83 3.000
SGC   C5      C4      C3          112.06 3.000
SGC   H5      C5      C6          109.22 3.000
SGC   H5      C5      O5          108.84 3.000
SGC   C6      C5      O5          108.90 3.000
SGC   H5      C5      C4          108.84 3.000
SGC   C6      C5      C4          108.90 3.000
SGC   O5      C5      C4          112.11 3.000
SGC   C5      O5      C1          112.15 3.000
SGC   H61     C6      H62         109.47 3.000
SGC   H61     C6      O6          109.47 3.000
SGC   H62     C6      O6          109.47 3.000
SGC   H61     C6      C5          109.48 3.000
SGC   H62     C6      C5          109.47 3.000
SGC   O6      C6      C5          109.47 3.000
SGC   H6      O6      C6          109.48 3.000
SGC   H4S     S4      C4          109.48 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
SGC chir_01   C1      O1      C2      O5    negativ
SGC chir_02   C2      O2      C1      C3    negativ
SGC chir_03   C3      O3      C2      C4    positiv
SGC chir_04   C4      S4      C5      C3    positiv
SGC chir_05   C5      O5      C4      C6    negativ
