# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:44:07 2019
#
#   Ligand name: 2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@@H](O)O[C@H](CO[S]([O-])(=O)=O)[C@@H](O)[C@@H]1OC
#
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
GU5        GU5 '2,3-di-O-methyl-6-O-sulfonato-alpha-D-glucopyranose' "d-saccharide 1,4 and 1,4 linking" 33 18 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_GU5
#
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
GU5         O1     O   OH1    0    .      -3.0379   -0.1840   -0.3011
GU5         C1     C   CH1    0    .      -1.6564   -0.1826   -0.2958
GU5         C2     C   CH1    0    .      -1.1756   -0.1506    1.1273
GU5         O2     O   O2     0    .      -1.8149    0.9576    1.8161
GU5         C7     C   CH3    0    .      -2.6513    0.5670    2.8641
GU5         C3     C   CH1    0    .       0.2996    0.0157    1.2140
GU5         O3     O   O2     0    .       0.9449   -1.1980    0.6887
GU5         C8     C   CH3    0    .       1.6518   -1.9481    1.6621
GU5         O5     O   O2     0    .      -1.1808    0.9814   -1.0696
GU5         C5     C   CH1    0    .       0.2903    1.1466   -0.9848
GU5         C6     C   CH2    0    .       0.9608   -0.0139   -1.7012
GU5         O6     O   OC2    0    .       1.9394    0.4839   -2.5875
GU5         S6     S   S      0    .       1.9723   -0.2112   -4.0955
GU5         O32    O   OS     0    .       3.0116    0.4660   -4.9990
GU5         O33    O   OS     0    .       0.6934    0.0696   -4.8574
GU5         O31    O   OS    -1    .       2.2313   -1.7211   -3.9848
GU5         C4     C   CH1    0    .       0.7745    1.1830    0.4344
GU5         O4     O   OH1    0    .       0.2885    2.4023    1.0633
GU5         HO1    H   HOH1   0    .      -3.3604   -0.7376   -1.0312
GU5         H1     H   HCH1   0    .      -1.2984   -1.0833   -0.7645
GU5         H2     H   HCH1   0    .      -1.4473   -1.0640    1.6011
GU5         H71    H   HCH3   0    .      -3.2277    1.4385    3.2167
GU5         H72    H   HCH3   0    .      -2.0398    0.1661    3.6969
GU5         H73    H   HCH3   0    .      -3.3431   -0.2114    2.5103
GU5         H3     H   HCH1   0    .       0.5809    0.1518    2.2646
GU5         H81    H   HCH3   0    .       2.0568   -2.8520    1.1986
GU5         H82    H   HCH3   0    .       0.9875   -2.2210    2.4562
GU5         H83    H   HCH3   0    .       2.4637   -1.3517    2.0605
GU5         H5     H   HCH1   0    .       0.5741    2.1063   -1.4873
GU5         H61    H   HCH2   0    .       1.4440   -0.6836   -0.9540
GU5         H62    H   HCH2   0    .       0.2150   -0.5763   -2.2624
GU5         H4     H   HCH1   0    .       1.8598    1.1870    0.4341
GU5         HO4    H   HOH1   0    .       0.9935    3.0676    1.0670
#
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
GU5   O1      C1    single        1.381 0.020     1.381
GU5   O1      HO1   single        0.850 0.020     0.980
GU5   C1      C2    single        1.502 0.020     1.502
GU5   C1      O5    single        1.476 0.020     1.476
GU5   C1      H1    single        0.970 0.020     1.090
GU5   C2      O2    single        1.453 0.020     1.453
GU5   C2      C3    single        1.487 0.020     1.487
GU5   C2      H2    single        0.970 0.020     1.090
GU5   O2      C7    single        1.397 0.020     1.397
GU5   C7      H71   single        0.970 0.020     1.090
GU5   C7      H72   single        0.970 0.020     1.090
GU5   C7      H73   single        0.970 0.020     1.090
GU5   C3      O3    single        1.472 0.020     1.472
GU5   C3      C4    single        1.482 0.020     1.482
GU5   C3      H3    single        0.970 0.020     1.090
GU5   O3      C8    single        1.418 0.020     1.418
GU5   C8      H81   single        0.970 0.020     1.090
GU5   C8      H82   single        0.970 0.020     1.090
GU5   C8      H83   single        0.970 0.020     1.090
GU5   O5      C5    single        1.483 0.020     1.483
GU5   C5      C6    single        1.520 0.020     1.520
GU5   C5      C4    single        1.500 0.020     1.500
GU5   C5      H5    single        0.970 0.020     1.090
GU5   C6      O6    single        1.411 0.020     1.411
GU5   C6      H61   single        0.970 0.020     1.090
GU5   C6      H62   single        0.970 0.020     1.090
GU5   O6      S6    single        1.661 0.020     1.661
GU5   S6      O32   deloc         1.535 0.020     1.535
GU5   S6      O33   deloc         1.515 0.020     1.515
GU5   S6      O31   deloc         1.536 0.020     1.536
GU5   C4      O4    single        1.456 0.020     1.456
GU5   C4      H4    single        0.970 0.020     1.090
GU5   O4      HO4   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
GU5   HO1     O1      C1          109.60 3.000
GU5   H1      C1      O5          108.92 3.000
GU5   H1      C1      C2          108.89 3.000
GU5   O5      C1      C2          112.12 3.000
GU5   H1      C1      O1          109.27 3.000
GU5   O5      C1      O1          108.72 3.000
GU5   C2      C1      O1          108.89 3.000
GU5   H2      C2      C3          108.86 3.000
GU5   H2      C2      O2          109.34 3.000
GU5   C3      C2      O2          108.88 3.000
GU5   H2      C2      C1          108.76 3.000
GU5   C3      C2      C1          112.03 3.000
GU5   O2      C2      C1          108.93 3.000
GU5   C7      O2      C2          113.95 3.000
GU5   H73     C7      H72         109.44 3.000
GU5   H73     C7      H71         109.47 3.000
GU5   H72     C7      H71         109.51 3.000
GU5   H73     C7      O2          109.47 3.000
GU5   H72     C7      O2          109.55 3.000
GU5   H71     C7      O2          109.39 3.000
GU5   H3      C3      C4          108.92 3.000
GU5   H3      C3      O3          109.40 3.000
GU5   C4      C3      O3          108.74 3.000
GU5   H3      C3      C2          108.93 3.000
GU5   C4      C3      C2          112.04 3.000
GU5   O3      C3      C2          108.78 3.000
GU5   C8      O3      C3          114.20 3.000
GU5   H83     C8      H82         109.43 3.000
GU5   H83     C8      H81         109.47 3.000
GU5   H82     C8      H81         109.48 3.000
GU5   H83     C8      O3          109.57 3.000
GU5   H82     C8      O3          109.56 3.000
GU5   H81     C8      O3          109.32 3.000
GU5   C5      O5      C1          112.17 3.000
GU5   H5      C5      C4          108.78 3.000
GU5   H5      C5      C6          109.33 3.000
GU5   C4      C5      C6          108.79 3.000
GU5   H5      C5      O5          108.74 3.000
GU5   C4      C5      O5          112.15 3.000
GU5   C6      C5      O5          109.01 3.000
GU5   H62     C6      H61         109.40 3.000
GU5   H62     C6      O6          109.47 3.000
GU5   H61     C6      O6          109.43 3.000
GU5   H62     C6      C5          109.56 3.000
GU5   H61     C6      C5          109.53 3.000
GU5   O6      C6      C5          109.43 3.000
GU5   S6      O6      C6          115.87 3.000
GU5   O31     S6      O33         111.15 3.000
GU5   O31     S6      O32         111.22 3.000
GU5   O33     S6      O32         101.18 3.000
GU5   O31     S6      O6          110.45 3.000
GU5   O33     S6      O6          111.25 3.000
GU5   O32     S6      O6          111.30 3.000
GU5   H4      C4      O4          109.33 3.000
GU5   H4      C4      C5          108.82 3.000
GU5   O4      C4      C5          108.75 3.000
GU5   H4      C4      C3          108.87 3.000
GU5   O4      C4      C3          109.00 3.000
GU5   C5      C4      C3          112.04 3.000
GU5   HO4     O4      C4          109.49 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
GU5 Var_01         H71     C7      O2      C2         -170.22  30.0 3
GU5 Var_02         H81     C8      O3      C3          177.31  30.0 3
GU5 Var_03         O32     S6      O6      C6          176.42  30.0 3
GU5 Var_04         H61     C6      O6      S6          103.90  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
GU5 chir_01   C1      O1      C2      O5    positiv
GU5 chir_02   C2      O2      C3      C1    positiv
GU5 chir_03   C3      O3      C4      C2    negativ
GU5 chir_04   C5      O5      C6      C4    positiv
GU5 chir_05   C4      O4      C5      C3    positiv
