# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:47:07 2019
#
#   Ligand name: 2,3,6-tri-O-methyl-beta-D-glucopyranose
#   Random seed: 3628800
#   SMILES string: COC[C@H]1O[C@@H](O)[C@H](OC)[C@@H](OC)[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
GU8        GU8 '2,3,6-tri-O-methyl-beta-D-glucopyranose' "d-saccharide 1,4 and 1,4 linking" 33 15 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_GU8
#
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
GU8         C9     C   CH3    0    .      -4.6720   -0.8484   -1.3665
GU8         O6     O   O2     0    .      -3.2797   -0.6772   -1.4819
GU8         C6     C   CH2    0    .      -2.6297   -0.4748   -0.2607
GU8         C5     C   CH1    0    .      -1.1466   -0.5358   -0.4688
GU8         O5     O   O2     0    .      -0.7560    0.5211   -1.4164
GU8         C1     C   CH1    0    .       0.7178    0.6292   -1.5586
GU8         O1     O   OH1    0    .       1.0091    1.7139   -2.3388
GU8         C2     C   CH1    0    .       1.4172    0.7873   -0.2059
GU8         O2     O   O2     0    .       2.8501    0.7310   -0.4088
GU8         C7     C   CH3    0    .       3.4902    2.0078   -0.3783
GU8         C3     C   CH1    0    .       1.0260   -0.2752    0.7500
GU8         O3     O   O2     0    .       1.6041    0.0306    2.0577
GU8         C8     C   CH3    0    .       2.3762   -1.0058    2.5912
GU8         C4     C   CH1    0    .      -0.4462   -0.3817    0.8911
GU8         O4     O   OH1    0    .      -0.7497   -1.5202    1.6962
GU8         H91    H   HCH3   0    .      -5.0991   -1.0104   -2.3508
GU8         H92    H   HCH3   0    .      -4.8811   -1.7125   -0.7321
GU8         H93    H   HCH3   0    .      -5.1128    0.0454   -0.9211
GU8         H61    H   HCH2   0    .      -2.9287   -1.2453    0.4398
GU8         H62    H   HCH2   0    .      -2.8988    0.4958    0.1343
GU8         H5     H   HCH1   0    .      -0.8829   -1.5059   -0.8936
GU8         H1     H   HCH1   0    .       1.0883   -0.2641   -2.0399
GU8         HO1    H   HOH1   0    .       0.7559    1.5352   -3.2367
GU8         H2     H   HCH1   0    .       1.1538    1.7490    0.2134
GU8         H71    H   HCH3   0    .       3.5369    2.4148   -1.3881
GU8         H72    H   HCH3   0    .       4.5075    1.8975    0.0191
GU8         H73    H   HCH3   0    .       2.9192    2.6876    0.2636
GU8         H3     H   HCH1   0    .       1.4161   -1.2285    0.3980
GU8         H81    H   HCH3   0    .       3.0928   -1.3421    1.8494
GU8         H82    H   HCH3   0    .       1.7303   -1.8310    2.8700
GU8         H83    H   HCH3   0    .       2.9030   -0.6491    3.4659
GU8         H4     H   HCH1   0    .      -0.8199    0.5178    1.3823
GU8         HO4    H   HOH1   0    .      -1.2910   -1.2562    2.4250
#
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
GU8   C9      O6    single        1.407 0.020     1.407
GU8   C9      H91   single        0.970 0.020     1.090
GU8   C9      H92   single        0.970 0.020     1.090
GU8   C9      H93   single        0.970 0.020     1.090
GU8   O6      C6    single        1.398 0.020     1.398
GU8   C6      C5    single        1.499 0.020     1.499
GU8   C6      H61   single        0.970 0.020     1.090
GU8   C6      H62   single        0.970 0.020     1.090
GU8   C5      O5    single        1.472 0.020     1.472
GU8   C5      C4    single        1.537 0.020     1.537
GU8   C5      H5    single        0.970 0.020     1.090
GU8   O5      C1    single        1.485 0.020     1.485
GU8   C1      O1    single        1.368 0.020     1.368
GU8   C1      C2    single        1.531 0.020     1.531
GU8   C1      H1    single        0.970 0.020     1.090
GU8   O1      HO1   single        0.850 0.020     0.980
GU8   C2      O2    single        1.448 0.020     1.448
GU8   C2      C3    single        1.482 0.020     1.482
GU8   C2      H2    single        0.970 0.020     1.090
GU8   O2      C7    single        1.429 0.020     1.429
GU8   C7      H71   single        0.970 0.020     1.090
GU8   C7      H72   single        0.970 0.020     1.090
GU8   C7      H73   single        0.970 0.020     1.090
GU8   C3      O3    single        1.462 0.020     1.462
GU8   C3      C4    single        1.483 0.020     1.483
GU8   C3      H3    single        0.970 0.020     1.090
GU8   O3      C8    single        1.398 0.020     1.398
GU8   C8      H81   single        0.970 0.020     1.090
GU8   C8      H82   single        0.970 0.020     1.090
GU8   C8      H83   single        0.970 0.020     1.090
GU8   C4      O4    single        1.427 0.020     1.427
GU8   C4      H4    single        0.970 0.020     1.090
GU8   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
GU8   H93     C9      H92         109.48 3.000
GU8   H93     C9      H91         109.47 3.000
GU8   H92     C9      H91         109.47 3.000
GU8   H93     C9      O6          109.47 3.000
GU8   H92     C9      O6          109.47 3.000
GU8   H91     C9      O6          109.46 3.000
GU8   C6      O6      C9          113.94 3.000
GU8   H62     C6      H61         109.47 3.000
GU8   H62     C6      C5          109.47 3.000
GU8   H61     C6      C5          109.50 3.000
GU8   H62     C6      O6          109.46 3.000
GU8   H61     C6      O6          109.48 3.000
GU8   C5      C6      O6          109.44 3.000
GU8   H5      C5      C4          108.87 3.000
GU8   H5      C5      O5          108.87 3.000
GU8   C4      C5      O5          112.12 3.000
GU8   H5      C5      C6          109.23 3.000
GU8   C4      C5      C6          108.90 3.000
GU8   O5      C5      C6          108.82 3.000
GU8   C1      O5      C5          112.16 3.000
GU8   H1      C1      C2          108.81 3.000
GU8   H1      C1      O1          109.19 3.000
GU8   C2      C1      O1          108.95 3.000
GU8   H1      C1      O5          108.84 3.000
GU8   C2      C1      O5          112.11 3.000
GU8   O1      C1      O5          108.90 3.000
GU8   HO1     O1      C1          109.46 3.000
GU8   H2      C2      C3          108.85 3.000
GU8   H2      C2      O2          109.25 3.000
GU8   C3      C2      O2          108.89 3.000
GU8   H2      C2      C1          108.85 3.000
GU8   C3      C2      C1          112.04 3.000
GU8   O2      C2      C1          108.92 3.000
GU8   C7      O2      C2          113.93 3.000
GU8   H73     C7      H72         109.47 3.000
GU8   H73     C7      H71         109.48 3.000
GU8   H72     C7      H71         109.47 3.000
GU8   H73     C7      O2          109.48 3.000
GU8   H72     C7      O2          109.46 3.000
GU8   H71     C7      O2          109.46 3.000
GU8   H3      C3      C4          108.89 3.000
GU8   H3      C3      O3          109.31 3.000
GU8   C4      C3      O3          108.82 3.000
GU8   H3      C3      C2          108.95 3.000
GU8   C4      C3      C2          112.03 3.000
GU8   O3      C3      C2          108.82 3.000
GU8   C8      O3      C3          113.87 3.000
GU8   H83     C8      H82         109.46 3.000
GU8   H83     C8      H81         109.48 3.000
GU8   H82     C8      H81         109.47 3.000
GU8   H83     C8      O3          109.46 3.000
GU8   H82     C8      O3          109.47 3.000
GU8   H81     C8      O3          109.49 3.000
GU8   H4      C4      O4          109.32 3.000
GU8   H4      C4      C3          108.89 3.000
GU8   O4      C4      C3          108.79 3.000
GU8   H4      C4      C5          108.96 3.000
GU8   O4      C4      C5          108.79 3.000
GU8   C3      C4      C5          112.05 3.000
GU8   HO4     O4      C4          109.51 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
GU8 Var_01         C5      C6      O6      C9          170.54  30.0 3
GU8 Var_02         H71     C7      O2      C2          -91.50  30.0 3
GU8 Var_03         H81     C8      O3      C3           50.34  30.0 3
GU8 Var_04         H91     C9      O6      C6         -179.36  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
GU8 chir_01   C5      C6      O5      C4    negativ
GU8 chir_02   C1      O1      O5      C2    positiv
GU8 chir_03   C2      O2      C3      C1    positiv
GU8 chir_04   C3      O3      C4      C2    negativ
GU8 chir_05   C4      O4      C3      C5    negativ
