#
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
GAC      .   'DIHYDRO-ACARBOSE                    ' non-polymer        89  44 .
#
data_comp_GAC
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 GAC           O6D    O    OH1       0.000     -0.038    0.054    0.012
 GAC           HOD6   H    H         0.000      0.350   -0.832    0.032
 GAC           C6D    C    CH2       0.000      1.007    1.040    0.082
 GAC           H6D1   H    H         0.000      1.680    0.915   -0.769
 GAC           H6D2   H    H         0.000      1.567    0.907    1.010
 GAC           C5D    C    CH1       0.000      0.397    2.436    0.050
 GAC           H5D    H    H         0.000      0.127    2.733   -0.973
 GAC           O5D    O    O2        0.000     -0.804    2.395    0.793
 GAC           C4D    C    CH1       0.000      1.332    3.496    0.574
 GAC           H4D    H    H         0.000      1.713    3.257    1.576
 GAC           C3D    C    CH1       0.000      0.630    4.840    0.576
 GAC           H3D    H    H         0.000      0.476    5.179   -0.458
 GAC           O3D    O    OH1       0.000      1.438    5.807    1.239
 GAC           HOD3   H    H         0.000      0.984    6.660    1.236
 GAC           C2D    C    CH1       0.000     -0.663    4.741    1.370
 GAC           H2D    H    H         0.000     -0.428    4.602    2.435
 GAC           O2D    O    OH1       0.000     -1.398    5.961    1.241
 GAC           HOD2   H    H         0.000     -2.220    5.897    1.746
 GAC           C1D    C    CH1       0.000     -1.534    3.606    0.869
 GAC           H1D    H    H         0.000     -2.368    3.392    1.552
 GAC           O1D    O    OH1       0.000     -2.113    3.946   -0.393
 GAC           HOD1   H    H         0.000     -2.665    3.215   -0.701
 GAC           O4D    O    O2        0.000      2.444    3.539   -0.281
 GAC           C1C    C    CH1       0.000      3.680    3.740    0.354
 GAC           H1C    H    H         0.000      3.439    4.404    1.197
 GAC           C2C    C    CH1       0.000      4.670    4.315   -0.626
 GAC           H2C    H    H         0.000      5.500    4.793   -0.087
 GAC           O2C    O    OH1       0.000      4.034    5.351   -1.380
 GAC           HOC2   H    H         0.000      3.736    6.048   -0.781
 GAC           C3C    C    CH1       0.000      5.266    3.259   -1.521
 GAC           H3C    H    H         0.000      4.530    2.805   -2.199
 GAC           O3C    O    OH1       0.000      6.253    3.912   -2.304
 GAC           HOC3   H    H         0.000      5.836    4.606   -2.831
 GAC           C4C    C    CH1       0.000      5.926    2.200   -0.661
 GAC           H4C    H    H         0.000      6.820    2.591   -0.155
 GAC           C5C    C    CH1       0.000      4.915    1.643    0.291
 GAC           H5C    H    H         0.000      4.161    1.199   -0.374
 GAC           O5C    O    O2        0.000      4.200    2.607    1.007
 GAC           C6C    C    CH2       0.000      5.464    0.620    1.273
 GAC           H6C1   H    H         0.000      6.466    0.927    1.579
 GAC           H6C2   H    H         0.000      5.517   -0.351    0.778
 GAC           O6C    O    OH1       0.000      4.616    0.524    2.431
 GAC           HOC6   H    H         0.000      4.980   -0.130    3.044
 GAC           O4C    O    O2        0.000      6.293    1.124   -1.494
 GAC           C1B    C    CH1       0.000      7.657    1.082   -1.828
 GAC           H1B    H    H         0.000      7.900    2.149   -1.931
 GAC           C2B    C    CH1       0.000      7.895    0.274   -3.080
 GAC           H2B    H    H         0.000      8.873    0.505   -3.524
 GAC           O2B    O    OH1       0.000      6.891    0.641   -4.035
 GAC           HOB2   H    H         0.000      6.959    1.587   -4.227
 GAC           C3B    C    CH1       0.000      7.841   -1.210   -2.788
 GAC           H3B    H    H         0.000      6.855   -1.564   -2.456
 GAC           O3B    O    OH1       0.000      8.166   -1.843   -4.015
 GAC           HOB3   H    H         0.000      7.520   -1.589   -4.686
 GAC           C4B    C    CH1       0.000      8.875   -1.553   -1.746
 GAC           H4B    H    H         0.000      9.875   -1.412   -2.178
 GAC           C5B    C    CH1       0.000      8.689   -0.717   -0.533
 GAC           H5B    H    H         0.000      7.719   -1.066   -0.151
 GAC           O5B    O    O2        0.000      8.509    0.647   -0.796
 GAC           C6B    C    CH3       0.000      9.798   -0.845    0.503
 GAC           H6B3   H    H         0.000      9.862   -1.851    0.828
 GAC           H6B2   H    H         0.000     10.720   -0.555    0.071
 GAC           H6B1   H    H         0.000      9.582   -0.220    1.329
 GAC           N4B    N    NH1       0.000      8.780   -2.915   -1.348
 GAC           HN4    H    H         0.000      7.877   -3.290   -1.093
 GAC           C1A    C    CH1       0.000      9.925   -3.763   -1.301
 GAC           H1A    H    H         0.000     10.728   -3.072   -1.009
 GAC           C2A    C    CH1       0.000     10.245   -4.356   -2.656
 GAC           H2A    H    H         0.000     11.265   -4.764   -2.621
 GAC           O2A    O    OH1       0.000     10.268   -3.364   -3.673
 GAC           HOA2   H    H         0.000     10.475   -3.780   -4.520
 GAC           C3A    C    CH1       0.000      9.254   -5.425   -3.036
 GAC           H3A    H    H         0.000      8.252   -4.981   -3.115
 GAC           O3A    O    OH1       0.000      9.596   -5.951   -4.322
 GAC           HOA3   H    H         0.000      8.961   -6.638   -4.568
 GAC           C4A    C    CH1       0.000      9.241   -6.555   -2.025
 GAC           H4A    H    H         0.000     10.198   -7.095   -2.011
 GAC           O4A    O    OH1       0.000      8.207   -7.456   -2.443
 GAC           HOA4   H    H         0.000      8.405   -7.786   -3.330
 GAC           C5A    C    CH1       0.000      8.992   -6.066   -0.616
 GAC           H5A    H    H         0.000      7.944   -5.736   -0.602
 GAC           C7A    C    CH2       0.000      9.787   -4.848   -0.251
 GAC           H7A2   H    H         0.000     10.776   -5.220    0.023
 GAC           H7A1   H    H         0.000      9.296   -4.438    0.635
 GAC           C6A    C    CH2       0.000      9.165   -7.179    0.409
 GAC           H6A1   H    H         0.000      8.981   -6.804    1.419
 GAC           H6A2   H    H         0.000     10.172   -7.598    0.356
 GAC           O6A    O    OH1       0.000      8.199   -8.202    0.091
 GAC           HOA6   H    H         0.000      8.277   -8.931    0.723
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 GAC      O6D    n/a    C6D    START
 GAC      HOD6   O6D    .      .
 GAC      C6D    O6D    C5D    .
 GAC      H6D1   C6D    .      .
 GAC      H6D2   C6D    .      .
 GAC      C5D    C6D    C4D    .
 GAC      H5D    C5D    .      .
 GAC      O5D    C5D    .      .
 GAC      C4D    C5D    O4D    .
 GAC      H4D    C4D    .      .
 GAC      C3D    C4D    C2D    .
 GAC      H3D    C3D    .      .
 GAC      O3D    C3D    HOD3   .
 GAC      HOD3   O3D    .      .
 GAC      C2D    C3D    C1D    .
 GAC      H2D    C2D    .      .
 GAC      O2D    C2D    HOD2   .
 GAC      HOD2   O2D    .      .
 GAC      C1D    C2D    O1D    .
 GAC      H1D    C1D    .      .
 GAC      O1D    C1D    HOD1   .
 GAC      HOD1   O1D    .      .
 GAC      O4D    C4D    C1C    .
 GAC      C1C    O4D    C2C    .
 GAC      H1C    C1C    .      .
 GAC      C2C    C1C    C3C    .
 GAC      H2C    C2C    .      .
 GAC      O2C    C2C    HOC2   .
 GAC      HOC2   O2C    .      .
 GAC      C3C    C2C    C4C    .
 GAC      H3C    C3C    .      .
 GAC      O3C    C3C    HOC3   .
 GAC      HOC3   O3C    .      .
 GAC      C4C    C3C    O4C    .
 GAC      H4C    C4C    .      .
 GAC      C5C    C4C    C6C    .
 GAC      H5C    C5C    .      .
 GAC      O5C    C5C    .      .
 GAC      C6C    C5C    O6C    .
 GAC      H6C1   C6C    .      .
 GAC      H6C2   C6C    .      .
 GAC      O6C    C6C    HOC6   .
 GAC      HOC6   O6C    .      .
 GAC      O4C    C4C    C1B    .
 GAC      C1B    O4C    C2B    .
 GAC      H1B    C1B    .      .
 GAC      C2B    C1B    C3B    .
 GAC      H2B    C2B    .      .
 GAC      O2B    C2B    HOB2   .
 GAC      HOB2   O2B    .      .
 GAC      C3B    C2B    C4B    .
 GAC      H3B    C3B    .      .
 GAC      O3B    C3B    HOB3   .
 GAC      HOB3   O3B    .      .
 GAC      C4B    C3B    N4B    .
 GAC      H4B    C4B    .      .
 GAC      C5B    C4B    C6B    .
 GAC      H5B    C5B    .      .
 GAC      O5B    C5B    .      .
 GAC      C6B    C5B    H6B1   .
 GAC      H6B3   C6B    .      .
 GAC      H6B2   C6B    .      .
 GAC      H6B1   C6B    .      .
 GAC      N4B    C4B    C1A    .
 GAC      HN4    N4B    .      .
 GAC      C1A    N4B    C2A    .
 GAC      H1A    C1A    .      .
 GAC      C2A    C1A    C3A    .
 GAC      H2A    C2A    .      .
 GAC      O2A    C2A    HOA2   .
 GAC      HOA2   O2A    .      .
 GAC      C3A    C2A    C4A    .
 GAC      H3A    C3A    .      .
 GAC      O3A    C3A    HOA3   .
 GAC      HOA3   O3A    .      .
 GAC      C4A    C3A    C5A    .
 GAC      H4A    C4A    .      .
 GAC      O4A    C4A    HOA4   .
 GAC      HOA4   O4A    .      .
 GAC      C5A    C4A    C6A    .
 GAC      H5A    C5A    .      .
 GAC      C7A    C5A    H7A1   .
 GAC      H7A2   C7A    .      .
 GAC      H7A1   C7A    .      .
 GAC      C6A    C5A    O6A    .
 GAC      H6A1   C6A    .      .
 GAC      H6A2   C6A    .      .
 GAC      O6A    C6A    HOA6   .
 GAC      HOA6   O6A    .      END
 GAC      C1A    C7A    .    ADD
 GAC      C1B    O5B    .    ADD
 GAC      C1C    O5C    .    ADD
 GAC      C1D    O5D    .    ADD
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
 GAC      C2A    C1A       single      1.524    0.020
 GAC      C1A    C7A       single      1.524    0.020
 GAC      C1A    N4B       single      1.450    0.020
 GAC      H1A    C1A       single      1.099    0.020
 GAC      C3A    C2A       single      1.524    0.020
 GAC      O2A    C2A       single      1.432    0.020
 GAC      H2A    C2A       single      1.099    0.020
 GAC      C4A    C3A       single      1.524    0.020
 GAC      O3A    C3A       single      1.432    0.020
 GAC      H3A    C3A       single      1.099    0.020
 GAC      C5A    C4A       single      1.524    0.020
 GAC      O4A    C4A       single      1.432    0.020
 GAC      H4A    C4A       single      1.099    0.020
 GAC      C6A    C5A       single      1.524    0.020
 GAC      C7A    C5A       single      1.524    0.020
 GAC      H5A    C5A       single      1.099    0.020
 GAC      O6A    C6A       single      1.432    0.020
 GAC      H6A1   C6A       single      1.092    0.020
 GAC      H6A2   C6A       single      1.092    0.020
 GAC      H7A1   C7A       single      1.092    0.020
 GAC      H7A2   C7A       single      1.092    0.020
 GAC      HOA2   O2A       single      0.967    0.020
 GAC      HOA3   O3A       single      0.967    0.020
 GAC      HOA4   O4A       single      0.967    0.020
 GAC      HOA6   O6A       single      0.967    0.020
 GAC      C2B    C1B       single      1.524    0.020
 GAC      C1B    O5B       single      1.426    0.020
 GAC      C1B    O4C       single      1.426    0.020
 GAC      H1B    C1B       single      1.099    0.020
 GAC      C3B    C2B       single      1.524    0.020
 GAC      O2B    C2B       single      1.432    0.020
 GAC      H2B    C2B       single      1.099    0.020
 GAC      C4B    C3B       single      1.524    0.020
 GAC      O3B    C3B       single      1.432    0.020
 GAC      H3B    C3B       single      1.099    0.020
 GAC      C5B    C4B       single      1.524    0.020
 GAC      N4B    C4B       single      1.450    0.020
 GAC      H4B    C4B       single      1.099    0.020
 GAC      C6B    C5B       single      1.524    0.020
 GAC      O5B    C5B       single      1.426    0.020
 GAC      H5B    C5B       single      1.099    0.020
 GAC      H6B1   C6B       single      1.059    0.020
 GAC      H6B2   C6B       single      1.059    0.020
 GAC      H6B3   C6B       single      1.059    0.020
 GAC      HN4    N4B       single      1.010    0.020
 GAC      HOB2   O2B       single      0.967    0.020
 GAC      HOB3   O3B       single      0.967    0.020
 GAC      C2C    C1C       single      1.524    0.020
 GAC      C1C    O5C       single      1.426    0.020
 GAC      C1C    O4D       single      1.426    0.020
 GAC      H1C    C1C       single      1.099    0.020
 GAC      C3C    C2C       single      1.524    0.020
 GAC      O2C    C2C       single      1.432    0.020
 GAC      H2C    C2C       single      1.099    0.020
 GAC      C4C    C3C       single      1.524    0.020
 GAC      O3C    C3C       single      1.432    0.020
 GAC      H3C    C3C       single      1.099    0.020
 GAC      C5C    C4C       single      1.524    0.020
 GAC      O4C    C4C       single      1.426    0.020
 GAC      H4C    C4C       single      1.099    0.020
 GAC      C6C    C5C       single      1.524    0.020
 GAC      O5C    C5C       single      1.426    0.020
 GAC      H5C    C5C       single      1.099    0.020
 GAC      O6C    C6C       single      1.432    0.020
 GAC      H6C1   C6C       single      1.092    0.020
 GAC      H6C2   C6C       single      1.092    0.020
 GAC      HOC2   O2C       single      0.967    0.020
 GAC      HOC3   O3C       single      0.967    0.020
 GAC      HOC6   O6C       single      0.967    0.020
 GAC      C1D    C2D       single      1.524    0.020
 GAC      O1D    C1D       single      1.432    0.020
 GAC      C1D    O5D       single      1.426    0.020
 GAC      H1D    C1D       single      1.099    0.020
 GAC      C2D    C3D       single      1.524    0.020
 GAC      O2D    C2D       single      1.432    0.020
 GAC      H2D    C2D       single      1.099    0.020
 GAC      C3D    C4D       single      1.524    0.020
 GAC      O3D    C3D       single      1.432    0.020
 GAC      H3D    C3D       single      1.099    0.020
 GAC      C4D    C5D       single      1.524    0.020
 GAC      O4D    C4D       single      1.426    0.020
 GAC      H4D    C4D       single      1.099    0.020
 GAC      C5D    C6D       single      1.524    0.020
 GAC      O5D    C5D       single      1.426    0.020
 GAC      H5D    C5D       single      1.099    0.020
 GAC      C6D    O6D       single      1.432    0.020
 GAC      H6D1   C6D       single      1.092    0.020
 GAC      H6D2   C6D       single      1.092    0.020
 GAC      HOD1   O1D       single      0.967    0.020
 GAC      HOD2   O2D       single      0.967    0.020
 GAC      HOD3   O3D       single      0.967    0.020
 GAC      HOD6   O6D       single      0.967    0.020
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
 GAC      HOD6   O6D    C6D     109.470    3.000
 GAC      O6D    C6D    H6D1    109.470    3.000
 GAC      O6D    C6D    H6D2    109.470    3.000
 GAC      O6D    C6D    C5D     109.470    3.000
 GAC      H6D1   C6D    H6D2    107.900    3.000
 GAC      H6D1   C6D    C5D     109.470    3.000
 GAC      H6D2   C6D    C5D     109.470    3.000
 GAC      C6D    C5D    H5D     108.340    3.000
 GAC      C6D    C5D    O5D     109.470    3.000
 GAC      C6D    C5D    C4D     111.000    3.000
 GAC      H5D    C5D    O5D     109.470    3.000
 GAC      H5D    C5D    C4D     108.340    3.000
 GAC      O5D    C5D    C4D     109.470    3.000
 GAC      C5D    O5D    C1D     111.800    3.000
 GAC      C5D    C4D    H4D     108.340    3.000
 GAC      C5D    C4D    C3D     111.000    3.000
 GAC      C5D    C4D    O4D     109.470    3.000
 GAC      H4D    C4D    C3D     108.340    3.000
 GAC      H4D    C4D    O4D     109.470    3.000
 GAC      C3D    C4D    O4D     109.470    3.000
 GAC      C4D    C3D    H3D     108.340    3.000
 GAC      C4D    C3D    O3D     109.470    3.000
 GAC      C4D    C3D    C2D     111.000    3.000
 GAC      H3D    C3D    O3D     109.470    3.000
 GAC      H3D    C3D    C2D     108.340    3.000
 GAC      O3D    C3D    C2D     109.470    3.000
 GAC      C3D    O3D    HOD3    109.470    3.000
 GAC      C3D    C2D    H2D     108.340    3.000
 GAC      C3D    C2D    O2D     109.470    3.000
 GAC      C3D    C2D    C1D     111.000    3.000
 GAC      H2D    C2D    O2D     109.470    3.000
 GAC      H2D    C2D    C1D     108.340    3.000
 GAC      O2D    C2D    C1D     109.470    3.000
 GAC      C2D    O2D    HOD2    109.470    3.000
 GAC      C2D    C1D    H1D     108.340    3.000
 GAC      C2D    C1D    O1D     109.470    3.000
 GAC      C2D    C1D    O5D     109.470    3.000
 GAC      H1D    C1D    O1D     109.470    3.000
 GAC      H1D    C1D    O5D     109.470    3.000
 GAC      O1D    C1D    O5D     109.470    3.000
 GAC      C1D    O1D    HOD1    109.470    3.000
 GAC      C4D    O4D    C1C     111.800    3.000
 GAC      O4D    C1C    H1C     109.470    3.000
 GAC      O4D    C1C    C2C     109.470    3.000
 GAC      O4D    C1C    O5C     109.470    3.000
 GAC      H1C    C1C    C2C     108.340    3.000
 GAC      H1C    C1C    O5C     109.470    3.000
 GAC      C2C    C1C    O5C     109.470    3.000
 GAC      C1C    C2C    H2C     108.340    3.000
 GAC      C1C    C2C    O2C     109.470    3.000
 GAC      C1C    C2C    C3C     111.000    3.000
 GAC      H2C    C2C    O2C     109.470    3.000
 GAC      H2C    C2C    C3C     108.340    3.000
 GAC      O2C    C2C    C3C     109.470    3.000
 GAC      C2C    O2C    HOC2    109.470    3.000
 GAC      C2C    C3C    H3C     108.340    3.000
 GAC      C2C    C3C    O3C     109.470    3.000
 GAC      C2C    C3C    C4C     111.000    3.000
 GAC      H3C    C3C    O3C     109.470    3.000
 GAC      H3C    C3C    C4C     108.340    3.000
 GAC      O3C    C3C    C4C     109.470    3.000
 GAC      C3C    O3C    HOC3    109.470    3.000
 GAC      C3C    C4C    H4C     108.340    3.000
 GAC      C3C    C4C    C5C     111.000    3.000
 GAC      C3C    C4C    O4C     109.470    3.000
 GAC      H4C    C4C    C5C     108.340    3.000
 GAC      H4C    C4C    O4C     109.470    3.000
 GAC      C5C    C4C    O4C     109.470    3.000
 GAC      C4C    C5C    H5C     108.340    3.000
 GAC      C4C    C5C    O5C     109.470    3.000
 GAC      C4C    C5C    C6C     111.000    3.000
 GAC      H5C    C5C    O5C     109.470    3.000
 GAC      H5C    C5C    C6C     108.340    3.000
 GAC      O5C    C5C    C6C     109.470    3.000
 GAC      C5C    O5C    C1C     111.800    3.000
 GAC      C5C    C6C    H6C1    109.470    3.000
 GAC      C5C    C6C    H6C2    109.470    3.000
 GAC      C5C    C6C    O6C     109.470    3.000
 GAC      H6C1   C6C    H6C2    107.900    3.000
 GAC      H6C1   C6C    O6C     109.470    3.000
 GAC      H6C2   C6C    O6C     109.470    3.000
 GAC      C6C    O6C    HOC6    109.470    3.000
 GAC      C4C    O4C    C1B     111.800    3.000
 GAC      O4C    C1B    H1B     109.470    3.000
 GAC      O4C    C1B    C2B     109.470    3.000
 GAC      O4C    C1B    O5B     109.470    3.000
 GAC      H1B    C1B    C2B     108.340    3.000
 GAC      H1B    C1B    O5B     109.470    3.000
 GAC      C2B    C1B    O5B     109.470    3.000
 GAC      C1B    C2B    H2B     108.340    3.000
 GAC      C1B    C2B    O2B     109.470    3.000
 GAC      C1B    C2B    C3B     111.000    3.000
 GAC      H2B    C2B    O2B     109.470    3.000
 GAC      H2B    C2B    C3B     108.340    3.000
 GAC      O2B    C2B    C3B     109.470    3.000
 GAC      C2B    O2B    HOB2    109.470    3.000
 GAC      C2B    C3B    H3B     108.340    3.000
 GAC      C2B    C3B    O3B     109.470    3.000
 GAC      C2B    C3B    C4B     111.000    3.000
 GAC      H3B    C3B    O3B     109.470    3.000
 GAC      H3B    C3B    C4B     108.340    3.000
 GAC      O3B    C3B    C4B     109.470    3.000
 GAC      C3B    O3B    HOB3    109.470    3.000
 GAC      C3B    C4B    H4B     108.340    3.000
 GAC      C3B    C4B    C5B     111.000    3.000
 GAC      C3B    C4B    N4B     110.000    3.000
 GAC      H4B    C4B    C5B     108.340    3.000
 GAC      H4B    C4B    N4B     108.550    3.000
 GAC      C5B    C4B    N4B     110.000    3.000
 GAC      C4B    C5B    H5B     108.340    3.000
 GAC      C4B    C5B    O5B     109.470    3.000
 GAC      C4B    C5B    C6B     111.000    3.000
 GAC      H5B    C5B    O5B     109.470    3.000
 GAC      H5B    C5B    C6B     108.340    3.000
 GAC      O5B    C5B    C6B     109.470    3.000
 GAC      C5B    O5B    C1B     111.800    3.000
 GAC      C5B    C6B    H6B3    109.470    3.000
 GAC      C5B    C6B    H6B2    109.470    3.000
 GAC      C5B    C6B    H6B1    109.470    3.000
 GAC      H6B3   C6B    H6B2    109.470    3.000
 GAC      H6B3   C6B    H6B1    109.470    3.000
 GAC      H6B2   C6B    H6B1    109.470    3.000
 GAC      C4B    N4B    HN4     118.500    3.000
 GAC      C4B    N4B    C1A     120.000    3.000
 GAC      HN4    N4B    C1A     118.500    3.000
 GAC      N4B    C1A    H1A     108.550    3.000
 GAC      N4B    C1A    C2A     110.000    3.000
 GAC      N4B    C1A    C7A     110.000    3.000
 GAC      H1A    C1A    C2A     108.340    3.000
 GAC      H1A    C1A    C7A     108.340    3.000
 GAC      C2A    C1A    C7A     111.000    3.000
 GAC      C1A    C2A    H2A     108.340    3.000
 GAC      C1A    C2A    O2A     109.470    3.000
 GAC      C1A    C2A    C3A     111.000    3.000
 GAC      H2A    C2A    O2A     109.470    3.000
 GAC      H2A    C2A    C3A     108.340    3.000
 GAC      O2A    C2A    C3A     109.470    3.000
 GAC      C2A    O2A    HOA2    109.470    3.000
 GAC      C2A    C3A    H3A     108.340    3.000
 GAC      C2A    C3A    O3A     109.470    3.000
 GAC      C2A    C3A    C4A     111.000    3.000
 GAC      H3A    C3A    O3A     109.470    3.000
 GAC      H3A    C3A    C4A     108.340    3.000
 GAC      O3A    C3A    C4A     109.470    3.000
 GAC      C3A    O3A    HOA3    109.470    3.000
 GAC      C3A    C4A    H4A     108.340    3.000
 GAC      C3A    C4A    O4A     109.470    3.000
 GAC      C3A    C4A    C5A     111.000    3.000
 GAC      H4A    C4A    O4A     109.470    3.000
 GAC      H4A    C4A    C5A     108.340    3.000
 GAC      O4A    C4A    C5A     109.470    3.000
 GAC      C4A    O4A    HOA4    109.470    3.000
 GAC      C4A    C5A    H5A     108.340    3.000
 GAC      C4A    C5A    C7A     111.000    3.000
 GAC      C4A    C5A    C6A     111.000    3.000
 GAC      H5A    C5A    C7A     108.340    3.000
 GAC      H5A    C5A    C6A     108.340    3.000
 GAC      C7A    C5A    C6A     109.470    3.000
 GAC      C5A    C7A    H7A2    109.470    3.000
 GAC      C5A    C7A    H7A1    109.470    3.000
 GAC      C5A    C7A    C1A     111.000    3.000
 GAC      H7A2   C7A    H7A1    107.900    3.000
 GAC      H7A2   C7A    C1A     109.470    3.000
 GAC      H7A1   C7A    C1A     109.470    3.000
 GAC      C5A    C6A    H6A1    109.470    3.000
 GAC      C5A    C6A    H6A2    109.470    3.000
 GAC      C5A    C6A    O6A     109.470    3.000
 GAC      H6A1   C6A    H6A2    107.900    3.000
 GAC      H6A1   C6A    O6A     109.470    3.000
 GAC      H6A2   C6A    O6A     109.470    3.000
 GAC      C6A    O6A    HOA6    109.470    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
 GAC      var_1    HOD6   O6D    C6D    C5D      180.000   20.000   1
 GAC      var_2    O6D    C6D    C5D    C4D     -176.493   20.000   3
 GAC      var_3    C6D    C5D    O5D    C1D      180.000   20.000   1
 GAC      var_4    C6D    C5D    C4D    O4D       60.000   20.000   3
 GAC      var_5    C5D    C4D    C3D    C2D       60.000   20.000   3
 GAC      var_6    C4D    C3D    O3D    HOD3     179.980   20.000   1
 GAC      var_7    C4D    C3D    C2D    C1D      -60.000   20.000   3
 GAC      var_8    C3D    C2D    O2D    HOD2     180.000   20.000   1
 GAC      var_9    C3D    C2D    C1D    O1D      -60.000   20.000   3
 GAC      var_10   C2D    C1D    O5D    C5D      -60.000   20.000   1
 GAC      var_11   C2D    C1D    O1D    HOD1    -179.980   20.000   1
 GAC      var_12   C5D    C4D    O4D    C1C     -154.554   20.000   1
 GAC      var_13   C4D    O4D    C1C    C2C     -165.747   20.000   1
 GAC      var_14   O4D    C1C    O5C    C5C       60.000   20.000   1
 GAC      var_15   O4D    C1C    C2C    C3C      -60.000   20.000   3
 GAC      var_16   C1C    C2C    O2C    HOC2      60.414   20.000   1
 GAC      var_17   C1C    C2C    C3C    C4C      -60.000   20.000   3
 GAC      var_18   C2C    C3C    O3C    HOC3     -60.743   20.000   1
 GAC      var_19   C2C    C3C    C4C    O4C      180.000   20.000   3
 GAC      var_20   C3C    C4C    C5C    C6C      180.000   20.000   3
 GAC      var_21   C4C    C5C    O5C    C1C       60.000   20.000   1
 GAC      var_22   C4C    C5C    C6C    O6C     -173.314   20.000   3
 GAC      var_23   C5C    C6C    O6C    HOC6    -179.980   20.000   1
 GAC      var_24   C3C    C4C    O4C    C1B       82.413   20.000   1
 GAC      var_25   C4C    O4C    C1B    C2B     -165.309   20.000   1
 GAC      var_26   O4C    C1B    O5B    C5B       60.000   20.000   1
 GAC      var_27   O4C    C1B    C2B    C3B      -60.000   20.000   3
 GAC      var_28   C1B    C2B    O2B    HOB2      59.999   20.000   1
 GAC      var_29   C1B    C2B    C3B    C4B      -60.000   20.000   3
 GAC      var_30   C2B    C3B    O3B    HOB3     -59.992   20.000   1
 GAC      var_31   C2B    C3B    C4B    N4B      180.000   20.000   3
 GAC      var_32   C3B    C4B    C5B    C6B      180.000   20.000   3
 GAC      var_33   C4B    C5B    O5B    C1B       60.000   20.000   1
 GAC      var_34   C4B    C5B    C6B    H6B1    -179.866   20.000   3
 GAC      var_35   C3B    C4B    N4B    C1A      149.999   20.000   3
 GAC      var_36   C4B    N4B    C1A    C2A      -90.001   20.000   3
 GAC      var_37   N4B    C1A    C7A    C5A       60.000   20.000   3
 GAC      var_38   N4B    C1A    C2A    C3A      -60.000   20.000   3
 GAC      var_39   C1A    C2A    O2A    HOA2     180.000   20.000   1
 GAC      var_40   C1A    C2A    C3A    C4A      -60.000   20.000   3
 GAC      var_41   C2A    C3A    O3A    HOA3     180.000   20.000   1
 GAC      var_42   C2A    C3A    C4A    C5A       60.000   20.000   3
 GAC      var_43   C3A    C4A    O4A    HOA4      59.999   20.000   1
 GAC      var_44   C3A    C4A    C5A    C6A      180.000   20.000   3
 GAC      var_45   C4A    C5A    C7A    C1A       60.000   20.000   3
 GAC      var_46   C4A    C5A    C6A    O6A      -59.999   20.000   3
 GAC      var_47   C5A    C6A    O6A    HOA6     180.000   20.000   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
 GAC      chir_01  C1A    C2A    C7A    N4B       positiv
 GAC      chir_02  C2A    C1A    C3A    O2A       negativ
 GAC      chir_03  C3A    C2A    C4A    O3A       positiv
 GAC      chir_04  C4A    C3A    C5A    O4A       negativ
 GAC      chir_05  C5A    C4A    C6A    C7A       negativ
 GAC      chir_06  C1B    C2B    O5B    O4C       positiv
 GAC      chir_07  C2B    C1B    C3B    O2B       negativ
 GAC      chir_08  C3B    C2B    C4B    O3B       positiv
 GAC      chir_09  C4B    C3B    C5B    N4B       negativ
 GAC      chir_10  C5B    C4B    C6B    O5B       negativ
 GAC      chir_11  C1C    C2C    O5C    O4D       positiv
 GAC      chir_12  C2C    C1C    C3C    O2C       negativ
 GAC      chir_13  C3C    C2C    C4C    O3C       positiv
 GAC      chir_14  C4C    C3C    C5C    O4C       negativ
 GAC      chir_15  C5C    C4C    C6C    O5C       negativ
 GAC      chir_16  C1D    C2D    O1D    O5D       negativ
 GAC      chir_17  C2D    C1D    C3D    O2D       negativ
 GAC      chir_18  C3D    C2D    C4D    O3D       positiv
 GAC      chir_19  C4D    C3D    C5D    O4D       negativ
 GAC      chir_20  C5D    C4D    C6D    O5D       negativ
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
 GAC      plan-1    N4B       0.020
 GAC      plan-1    C1A       0.020
 GAC      plan-1    C4B       0.020
 GAC      plan-1    HN4       0.020
