# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:46:36 2019
#
#   Ligand name: 2,3,6-tri-O-methyl-alpha-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
GU9        GU9 '2,3,6-tri-O-methyl-alpha-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_GU9
#
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
GU9         C4     C   CH1    0    .      -0.7014   -1.0909   -0.7163
GU9         C5     C   CH1    0    .       0.8318   -1.1087   -0.7630
GU9         O5     O   O2     0    .       1.4262   -1.1050    0.5808
GU9         C6     C   CH2    0    .       1.3082    0.0998   -1.5075
GU9         O6     O   O2     0    .       2.6921    0.0192   -1.6900
GU9         C9     C   CH3    0    .       3.1309    0.5195   -2.9191
GU9         C3     C   CH1    0    .      -1.2171    0.0116    0.1148
GU9         O3     O   O2     0    .      -0.9049    1.2900   -0.5459
GU9         C8     C   CH3    0    .      -2.0304    2.0701   -0.8307
GU9         C2     C   CH1    0    .      -0.6198    0.0147    1.4604
GU9         O2     O   O2     0    .      -1.0767   -1.1498    2.1745
GU9         C7     C   CH3    0    .      -1.7209   -0.8577    3.3816
GU9         C1     C   CH1    0    .       0.9144   -0.0052    1.4100
GU9         O1     O   OH1    0    .       1.3985   -0.1480    2.6848
GU9         O4     O   OH1    0    .      -1.1645   -2.3408   -0.1700
GU9         H4     H   HCH1   0    .      -1.0819   -0.9782   -1.7241
GU9         H5     H   HCH1   0    .       1.1556   -2.0005   -1.2863
GU9         H61    H   HCH2   0    .       1.0701    0.9916   -0.9390
GU9         H62    H   HCH2   0    .       0.8178    0.1455   -2.4746
GU9         H91    H   HCH3   0    .       4.2097    0.4137   -2.9887
GU9         H92    H   HCH3   0    .       2.6598   -0.0360   -3.7252
GU9         H93    H   HCH3   0    .       2.8642    1.5693   -2.9987
GU9         H3     H   HCH1   0    .      -2.2918   -0.0908    0.2075
GU9         H81    H   HCH3   0    .      -2.7178    1.5013   -1.4501
GU9         H82    H   HCH3   0    .      -2.5232    2.3470    0.0971
GU9         H83    H   HCH3   0    .      -1.7242    2.9679   -1.3600
GU9         H2     H   HCH1   0    .      -0.9422    0.9058    1.9854
GU9         H71    H   HCH3   0    .      -1.9298   -1.7815    3.9133
GU9         H72    H   HCH3   0    .      -2.6530   -0.3382    3.1782
GU9         H73    H   HCH3   0    .      -1.0800   -0.2265    3.9905
GU9         H1     H   HCH1   0    .       1.2630    0.9339    0.9994
GU9         HO1    H   HOH1   0    .       2.2285    0.2980    2.7584
GU9         HO4    H   HOH1   0    .      -1.5914   -2.8415   -0.8475
#
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
GU9   C4      C5    single        1.534 0.020     1.534
GU9   C4      C3    single        1.474 0.020     1.474
GU9   C4      O4    single        1.440 0.020     1.440
GU9   C4      H4    single        0.970 0.020     1.090
GU9   C5      O5    single        1.469 0.020     1.469
GU9   C5      C6    single        1.497 0.020     1.497
GU9   C5      H5    single        0.970 0.020     1.090
GU9   O5      C1    single        1.469 0.020     1.469
GU9   C6      O6    single        1.398 0.020     1.398
GU9   C6      H61   single        0.970 0.020     1.090
GU9   C6      H62   single        0.970 0.020     1.090
GU9   O6      C9    single        1.398 0.020     1.398
GU9   C9      H91   single        0.970 0.020     1.090
GU9   C9      H92   single        0.970 0.020     1.090
GU9   C9      H93   single        0.970 0.020     1.090
GU9   C3      O3    single        1.473 0.020     1.473
GU9   C3      C2    single        1.472 0.020     1.472
GU9   C3      H3    single        0.970 0.020     1.090
GU9   O3      C8    single        1.399 0.020     1.399
GU9   C8      H81   single        0.970 0.020     1.090
GU9   C8      H82   single        0.970 0.020     1.090
GU9   C8      H83   single        0.970 0.020     1.090
GU9   C2      O2    single        1.440 0.020     1.440
GU9   C2      C1    single        1.535 0.020     1.535
GU9   C2      H2    single        0.970 0.020     1.090
GU9   O2      C7    single        1.399 0.020     1.399
GU9   C7      H71   single        0.970 0.020     1.090
GU9   C7      H72   single        0.970 0.020     1.090
GU9   C7      H73   single        0.970 0.020     1.090
GU9   C1      O1    single        1.371 0.020     1.371
GU9   C1      H1    single        0.970 0.020     1.090
GU9   O1      HO1   single        0.850 0.020     0.980
GU9   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
GU9   H4      C4      O4          109.28 3.000
GU9   H4      C4      C3          108.90 3.000
GU9   O4      C4      C3          108.83 3.000
GU9   H4      C4      C5          108.90 3.000
GU9   O4      C4      C5          108.83 3.000
GU9   C3      C4      C5          112.06 3.000
GU9   H5      C5      C6          109.22 3.000
GU9   H5      C5      O5          108.84 3.000
GU9   C6      C5      O5          108.90 3.000
GU9   H5      C5      C4          108.84 3.000
GU9   C6      C5      C4          108.89 3.000
GU9   O5      C5      C4          112.11 3.000
GU9   C1      O5      C5          112.15 3.000
GU9   H62     C6      H61         109.47 3.000
GU9   H62     C6      O6          109.47 3.000
GU9   H61     C6      O6          109.47 3.000
GU9   H62     C6      C5          109.47 3.000
GU9   H61     C6      C5          109.47 3.000
GU9   O6      C6      C5          109.47 3.000
GU9   C9      O6      C6          113.89 3.000
GU9   H93     C9      H92         109.47 3.000
GU9   H93     C9      H91         109.47 3.000
GU9   H92     C9      H91         109.47 3.000
GU9   H93     C9      O6          109.47 3.000
GU9   H92     C9      O6          109.47 3.000
GU9   H91     C9      O6          109.47 3.000
GU9   H3      C3      C2          108.93 3.000
GU9   H3      C3      O3          109.31 3.000
GU9   C2      C3      O3          108.80 3.000
GU9   H3      C3      C4          108.94 3.000
GU9   C2      C3      C4          112.03 3.000
GU9   O3      C3      C4          108.80 3.000
GU9   C8      O3      C3          113.89 3.000
GU9   H83     C8      H82         109.47 3.000
GU9   H83     C8      H81         109.47 3.000
GU9   H82     C8      H81         109.47 3.000
GU9   H83     C8      O3          109.47 3.000
GU9   H82     C8      O3          109.47 3.000
GU9   H81     C8      O3          109.47 3.000
GU9   H2      C2      C1          108.90 3.000
GU9   H2      C2      O2          109.29 3.000
GU9   C1      C2      O2          108.83 3.000
GU9   H2      C2      C3          108.90 3.000
GU9   C1      C2      C3          112.05 3.000
GU9   O2      C2      C3          108.83 3.000
GU9   C7      O2      C2          113.89 3.000
GU9   H73     C7      H72         109.47 3.000
GU9   H73     C7      H71         109.47 3.000
GU9   H72     C7      H71         109.47 3.000
GU9   H73     C7      O2          109.47 3.000
GU9   H72     C7      O2          109.47 3.000
GU9   H71     C7      O2          109.47 3.000
GU9   H1      C1      O1          109.22 3.000
GU9   H1      C1      C2          108.84 3.000
GU9   O1      C1      C2          108.89 3.000
GU9   H1      C1      O5          108.84 3.000
GU9   O1      C1      O5          108.89 3.000
GU9   C2      C1      O5          112.11 3.000
GU9   HO1     O1      C1          109.47 3.000
GU9   HO4     O4      C4          109.47 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
GU9 Var_01         H81     C8      O3      C3          -57.13  30.0 3
GU9 Var_02         H71     C7      O2      C2         -173.39  30.0 3
GU9 Var_03         H91     C9      O6      C6         -179.48  30.0 3
GU9 Var_04         H61     C6      O6      C9          -96.71  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
GU9 chir_01   C4      C5      C3      O4    positiv
GU9 chir_02   C5      O5      C4      C6    negativ
GU9 chir_03   C3      O3      C2      C4    positiv
GU9 chir_04   C2      O2      C1      C3    negativ
GU9 chir_05   C1      O1      O5      C2    negativ
