# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:41:36 2019
#
#   Ligand name: 2,3-di-O-methyl-alpha-L-idopyranuronic acid
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@@H]1OC)C(O)=O
#
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
GU2        GU2 '2,3-di-O-methyl-alpha-L-idopyranuronic acid' "l-saccharide 1,4 and 1,4 linking" 28 15 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_GU2
#
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
GU2         O1     O   OH1    0    .      -1.7401    1.0428   -1.3345
GU2         C1     C   CH1    0    .      -0.3862    1.0582   -1.3494
GU2         C2     C   CH1    0    .       0.1238    1.0770    0.0902
GU2         O2     O   O2     0    .       1.5482    1.2895    0.0790
GU2         C7     C   CH3    0    .       1.9404    2.5802    0.5433
GU2         C3     C   CH1    0    .      -0.1687   -0.1938    0.8021
GU2         O3     O   O2     0    .      -1.6143   -0.3098    0.9872
GU2         C8     C   CH3    0    .      -2.0192   -0.4269    2.3607
GU2         O5     O   O2     0    .       0.1073   -0.1465   -2.1108
GU2         C5     C   CH1    0    .      -0.1864   -1.4093   -1.4055
GU2         C6     C   C      0    .       0.4654   -2.5363   -2.1402
GU2         O49    O   O      0    .      -0.0557   -3.6837   -2.1236
GU2         O48    O   OC    -1    .       1.5173   -2.3255   -2.8240
GU2         C4     C   CH1    0    .       0.3242   -1.3954    0.0393
GU2         O4     O   OH1    0    .       1.7448   -1.3796    0.0251
GU2         HO1    H   HOH1   0    .      -2.0735    1.6919   -1.9520
GU2         H1     H   HCH1   0    .      -0.0431    1.9625   -1.8582
GU2         H2     H   HCH1   0    .      -0.3527    1.8911    0.6181
GU2         H71    H   HCH3   0    .       1.7296    2.6619    1.6062
GU2         H72    H   HCH3   0    .       3.0124    2.7206    0.3714
GU2         H73    H   HCH3   0    .       1.3844    3.3432    0.0048
GU2         H3     H   HCH1   0    .       0.3142   -0.1724    1.7692
GU2         H81    H   HCH3   0    .      -1.8168    0.5062    2.8797
GU2         H82    H   HCH3   0    .      -3.0810   -0.6427    2.4066
GU2         H83    H   HCH3   0    .      -1.4612   -1.2371    2.8374
GU2         H5     H   HCH1   0    .      -1.2617   -1.5638   -1.3955
GU2         H4     H   HCH1   0    .      -0.0218   -2.3002    0.5441
GU2         HO4    H   HOH1   0    .       2.0705   -2.1020    0.5294
#
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
GU2   O1      C1    single        1.354 0.020     1.354
GU2   O1      HO1   single        0.850 0.020     0.980
GU2   C1      C2    single        1.527 0.020     1.527
GU2   C1      O5    single        1.508 0.020     1.508
GU2   C1      H1    single        0.970 0.020     1.090
GU2   C2      O2    single        1.440 0.020     1.440
GU2   C2      C3    single        1.486 0.020     1.486
GU2   C2      H2    single        0.970 0.020     1.090
GU2   O2      C7    single        1.427 0.020     1.427
GU2   C7      H71   single        0.970 0.020     1.090
GU2   C7      H72   single        0.970 0.020     1.090
GU2   C7      H73   single        0.970 0.020     1.090
GU2   C3      O3    single        1.462 0.020     1.462
GU2   C3      C4    single        1.506 0.020     1.506
GU2   C3      H3    single        0.970 0.020     1.090
GU2   O3      C8    single        1.437 0.020     1.437
GU2   C8      H81   single        0.970 0.020     1.090
GU2   C8      H82   single        0.970 0.020     1.090
GU2   C8      H83   single        0.970 0.020     1.090
GU2   O5      C5    single        1.476 0.020     1.476
GU2   C5      C6    single        1.495 0.020     1.495
GU2   C5      C4    single        1.532 0.020     1.532
GU2   C5      H5    single        0.970 0.020     1.090
GU2   C6      O49   deloc         1.260 0.020     1.260
GU2   C6      O48   deloc         1.272 0.020     1.272
GU2   C4      O4    single        1.421 0.020     1.421
GU2   C4      H4    single        0.970 0.020     1.090
GU2   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
GU2   HO1     O1      C1          109.50 3.000
GU2   H1      C1      O5          108.86 3.000
GU2   H1      C1      C2          108.89 3.000
GU2   O5      C1      C2          112.11 3.000
GU2   H1      C1      O1          109.18 3.000
GU2   O5      C1      O1          108.89 3.000
GU2   C2      C1      O1          108.88 3.000
GU2   H2      C2      C3          108.87 3.000
GU2   H2      C2      O2          109.19 3.000
GU2   C3      C2      O2          108.95 3.000
GU2   H2      C2      C1          108.80 3.000
GU2   C3      C2      C1          112.05 3.000
GU2   O2      C2      C1          108.95 3.000
GU2   C7      O2      C2          113.75 3.000
GU2   H73     C7      H72         109.46 3.000
GU2   H73     C7      H71         109.43 3.000
GU2   H72     C7      H71         109.51 3.000
GU2   H73     C7      O2          109.46 3.000
GU2   H72     C7      O2          109.51 3.000
GU2   H71     C7      O2          109.45 3.000
GU2   H3      C3      C4          108.83 3.000
GU2   H3      C3      O3          109.27 3.000
GU2   C4      C3      O3          108.93 3.000
GU2   H3      C3      C2          108.89 3.000
GU2   C4      C3      C2          112.04 3.000
GU2   O3      C3      C2          108.86 3.000
GU2   C8      O3      C3          113.97 3.000
GU2   H83     C8      H82         109.49 3.000
GU2   H83     C8      H81         109.46 3.000
GU2   H82     C8      H81         109.45 3.000
GU2   H83     C8      O3          109.48 3.000
GU2   H82     C8      O3          109.43 3.000
GU2   H81     C8      O3          109.52 3.000
GU2   C5      O5      C1          112.15 3.000
GU2   H5      C5      C4          108.81 3.000
GU2   H5      C5      C6          109.20 3.000
GU2   C4      C5      C6          108.96 3.000
GU2   H5      C5      O5          108.84 3.000
GU2   C4      C5      O5          112.12 3.000
GU2   C6      C5      O5          108.87 3.000
GU2   O48     C6      O49         119.99 3.000
GU2   O48     C6      C5          119.98 3.000
GU2   O49     C6      C5          119.98 3.000
GU2   H4      C4      O4          109.30 3.000
GU2   H4      C4      C5          108.83 3.000
GU2   O4      C4      C5          108.89 3.000
GU2   H4      C4      C3          108.85 3.000
GU2   O4      C4      C3          108.87 3.000
GU2   C5      C4      C3          112.07 3.000
GU2   HO4     O4      C4          109.44 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
GU2 Var_01         H71     C7      O2      C2           68.06  30.0 3
GU2 Var_02         H81     C8      O3      C3           67.65  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
GU2 chir_01   C1      O1      C2      O5    negativ
GU2 chir_02   C2      O2      C3      C1    positiv
GU2 chir_03   C3      O3      C4      C2    negativ
GU2 chir_04   C5      O5      C6      C4    negativ
GU2 chir_05   C4      O4      C5      C3    positiv
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
GU2 plan-1     C5 0.020
GU2 plan-1     C6 0.020
GU2 plan-1    O49 0.020
GU2 plan-1    O48 0.020
