File: ABC.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
ABC      ABC 'MODIFIED ACARBOSE HEXASACCHARIDE    ' non-polymer       127  64 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABC
#
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
 ABC           O1L    O    OH1       0.000      0.000    0.000    0.000
 ABC           HO1L   H    H         0.000      0.209    0.880   -0.341
 ABC           C1L    C    CH1       0.000     -0.902   -0.655   -0.895
 ABC           H1L    H    H         0.000     -0.433   -0.744   -1.885
 ABC           O5L    O    O2        0.000     -2.099    0.112   -1.005
 ABC           C5L    C    CH1       0.000     -2.893   -0.473   -2.036
 ABC           H5L    H    H         0.000     -2.290   -0.575   -2.949
 ABC           C6L    C    CH3       0.000     -4.099    0.425   -2.320
 ABC           H6L3   H    H         0.000     -4.641    0.040   -3.144
 ABC           H6L2   H    H         0.000     -4.727    0.454   -1.468
 ABC           H6L1   H    H         0.000     -3.765    1.405   -2.544
 ABC           C4L    C    CH1       0.000     -3.381   -1.854   -1.593
 ABC           H4L    H    H         0.000     -3.967   -1.758   -0.668
 ABC           C3L    C    CH1       0.000     -2.168   -2.756   -1.340
 ABC           H3L    H    H         0.000     -1.642   -2.940   -2.287
 ABC           O3L    O    OH1       0.000     -2.596   -4.000   -0.782
 ABC           HO3L   H    H         0.000     -1.826   -4.560   -0.615
 ABC           C2L    C    CH1       0.000     -1.227   -2.050   -0.359
 ABC           H2L    H    H         0.000     -1.716   -1.962    0.621
 ABC           O2L    O    OH1       0.000     -0.020   -2.804   -0.224
 ABC           HO2L   H    H         0.000      0.575   -2.353    0.391
 ABC           O4L    O    O2        0.000     -4.196   -2.425   -2.618
 ABC           C1K    C    CH1       0.000     -5.104   -3.320   -1.973
 ABC           H1K    H    H         0.000     -4.564   -3.908   -1.218
 ABC           O5K    O    O2        0.000     -6.137   -2.569   -1.338
 ABC           C5K    C    CH1       0.000     -6.696   -1.689   -2.312
 ABC           H5K    H    H         0.000     -5.890   -1.110   -2.784
 ABC           C6K    C    CH2       0.000     -7.677   -0.734   -1.631
 ABC           H6K1   H    H         0.000     -8.370   -1.306   -1.011
 ABC           H6K2   H    H         0.000     -8.237   -0.186   -2.391
 ABC           O6K    O    OH1       0.000     -6.953    0.187   -0.813
 ABC           HO6K   H    H         0.000     -7.565    0.840   -0.445
 ABC           C4K    C    CH1       0.000     -7.432   -2.499   -3.381
 ABC           H4K    H    H         0.000     -8.226   -3.095   -2.908
 ABC           C3K    C    CH1       0.000     -6.436   -3.432   -4.078
 ABC           H3K    H    H         0.000     -5.703   -2.836   -4.641
 ABC           O3K    O    OH1       0.000     -7.136   -4.299   -4.973
 ABC           HO3K   H    H         0.000     -6.505   -4.886   -5.412
 ABC           C2K    C    CH1       0.000     -5.713   -4.263   -3.013
 ABC           H2K    H    H         0.000     -6.430   -4.937   -2.523
 ABC           O2K    O    OH1       0.000     -4.678   -5.032   -3.628
 ABC           HO2K   H    H         0.000     -4.223   -5.556   -2.954
 ABC           O4K    O    O2        0.000     -8.009   -1.612   -4.341
 ABC           C1J    C    CH1       0.000     -9.108   -2.305   -4.936
 ABC           H1J    H    H         0.000     -8.762   -3.273   -5.324
 ABC           O5J    O    O2        0.000    -10.119   -2.521   -3.955
 ABC           C5J    C    CH1       0.000    -10.411   -1.263   -3.351
 ABC           H5J    H    H         0.000     -9.478   -0.801   -2.999
 ABC           C6J    C    CH3       0.000    -11.351   -1.476   -2.163
 ABC           H6J3   H    H         0.000    -11.614   -0.538   -1.746
 ABC           H6J2   H    H         0.000    -12.228   -1.974   -2.490
 ABC           H6J1   H    H         0.000    -10.866   -2.064   -1.428
 ABC           C4J    C    CH1       0.000    -11.082   -0.341   -4.371
 ABC           H4J    H    H         0.000    -12.004   -0.810   -4.740
 ABC           C3J    C    CH1       0.000    -10.122   -0.107   -5.543
 ABC           H3J    H    H         0.000     -9.246    0.458   -5.194
 ABC           O3J    O    OH1       0.000    -10.784    0.626   -6.575
 ABC           HO3J   H    H         0.000    -10.176    0.760   -7.314
 ABC           C2J    C    CH1       0.000     -9.671   -1.468   -6.087
 ABC           H2J    H    H         0.000    -10.531   -1.988   -6.532
 ABC           O2J    O    OH1       0.000     -8.662   -1.278   -7.079
 ABC           HO2J   H    H         0.000     -8.376   -2.138   -7.416
 ABC           N1J    N    NH1       0.000    -11.405    0.943   -3.736
 ABC           HN1    H    H         0.000    -10.865    1.416   -3.025
 ABC           C1I    C    CH1       0.000    -12.663    1.406   -4.333
 ABC           H1I    H    H         0.000    -12.669    1.161   -5.405
 ABC           C7I    C    C1        0.000    -13.812    0.718   -3.660
 ABC           H7I    H    H         0.000    -14.020   -0.304   -3.932
 ABC           C5I    C    C         0.000    -14.570    1.275   -2.772
 ABC           C6I    C    CH2       0.000    -15.681    0.451   -2.174
 ABC           H6I1   H    H         0.000    -16.631    0.973   -2.305
 ABC           H6I2   H    H         0.000    -15.491    0.304   -1.108
 ABC           O6I    O    OH1       0.000    -15.738   -0.818   -2.828
 ABC           HO6I   H    H         0.000    -16.499   -1.316   -2.498
 ABC           C4I    C    CH1       0.000    -14.418    2.691   -2.302
 ABC           H4I    H    H         0.000    -15.186    3.317   -2.776
 ABC           C3I    C    CH1       0.000    -13.032    3.220   -2.674
 ABC           H3I    H    H         0.000    -12.268    2.720   -2.063
 ABC           O3I    O    OH1       0.000    -12.980    4.630   -2.449
 ABC           HO3I   H    H         0.000    -12.103    4.961   -2.687
 ABC           C2I    C    CH1       0.000    -12.781    2.921   -4.158
 ABC           H2I    H    H         0.000    -13.621    3.298   -4.758
 ABC           O2I    O    OH1       0.000    -11.569    3.553   -4.578
 ABC           HO2I   H    H         0.000    -11.644    4.508   -4.451
 ABC           O4I    O    O2        0.000    -14.577    2.739   -0.882
 ABC           C1H    C    CH1       0.000    -15.781    3.465   -0.626
 ABC           H1H    H    H         0.000    -16.069    4.025   -1.527
 ABC           O5H    O    O2        0.000    -16.820    2.552   -0.283
 ABC           C5H    C    CH1       0.000    -16.339    1.726    0.775
 ABC           H5H    H    H         0.000    -15.376    1.284    0.482
 ABC           C6H    C    CH2       0.000    -17.349    0.609    1.047
 ABC           H6H1   H    H         0.000    -18.298    1.046    1.364
 ABC           H6H2   H    H         0.000    -16.967   -0.041    1.837
 ABC           O6H    O    OH1       0.000    -17.548   -0.154   -0.145
 ABC           HHO6   H    H         0.000    -18.242   -0.810    0.004
 ABC           C4H    C    CH1       0.000    -16.150    2.562    2.042
 ABC           H4H    H    H         0.000    -17.107    3.022    2.324
 ABC           C3H    C    CH1       0.000    -15.114    3.657    1.768
 ABC           H3H    H    H         0.000    -14.131    3.199    1.590
 ABC           O3H    O    OH1       0.000    -15.037    4.536    2.893
 ABC           HHO3   H    H         0.000    -14.384    5.226    2.718
 ABC           C2H    C    CH1       0.000    -15.548    4.444    0.527
 ABC           H2H    H    H         0.000    -16.479    4.986    0.742
 ABC           O2H    O    OH1       0.000    -14.524    5.374    0.168
 ABC           HHO2   H    H         0.000    -14.800    5.869   -0.615
 ABC           O4H    O    O2        0.000    -15.691    1.724    3.103
 ABC           C1G    C    CH1       0.000    -15.982    2.405    4.325
 ABC           H1G    H    H         0.000    -15.784    3.479    4.200
 ABC           O5G    O    O2        0.000    -17.354    2.214    4.659
 ABC           C5G    C    CH1       0.000    -17.611    0.811    4.636
 ABC           H5G    H    H         0.000    -17.276    0.394    3.676
 ABC           C6G    C    CH3       0.000    -19.113    0.566    4.800
 ABC           H6G3   H    H         0.000    -19.306   -0.476    4.781
 ABC           H6G2   H    H         0.000    -19.438    0.967    5.726
 ABC           H6G1   H    H         0.000    -19.637    1.036    4.009
 ABC           C4G    C    CH1       0.000    -16.856    0.127    5.778
 ABC           H4G    H    H         0.000    -17.171    0.559    6.738
 ABC           O4G    O    OH1       0.000    -17.139   -1.273    5.768
 ABC           HO4G   H    H         0.000    -18.088   -1.411    5.890
 ABC           C3G    C    CH1       0.000    -15.352    0.348    5.585
 ABC           H3G    H    H         0.000    -15.015   -0.173    4.677
 ABC           O3G    O    OH1       0.000    -14.641   -0.153    6.718
 ABC           HO3G   H    H         0.000    -13.694   -0.001    6.597
 ABC           C2G    C    CH1       0.000    -15.094    1.852    5.440
 ABC           H2G    H    H         0.000    -15.333    2.358    6.386
 ABC           O2G    O    OH1       0.000    -13.721    2.074    5.113
 ABC           HO2G   H    H         0.000    -13.562    3.022    5.016
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
 ABC      O1L    n/a    C1L    START
 ABC      HO1L   O1L    .      .
 ABC      C1L    O1L    O5L    .
 ABC      H1L    C1L    .      .
 ABC      O5L    C1L    C5L    .
 ABC      C5L    O5L    C4L    .
 ABC      H5L    C5L    .      .
 ABC      C6L    C5L    H6L1   .
 ABC      H6L3   C6L    .      .
 ABC      H6L2   C6L    .      .
 ABC      H6L1   C6L    .      .
 ABC      C4L    C5L    O4L    .
 ABC      H4L    C4L    .      .
 ABC      C3L    C4L    C2L    .
 ABC      H3L    C3L    .      .
 ABC      O3L    C3L    HO3L   .
 ABC      HO3L   O3L    .      .
 ABC      C2L    C3L    O2L    .
 ABC      H2L    C2L    .      .
 ABC      O2L    C2L    HO2L   .
 ABC      HO2L   O2L    .      .
 ABC      O4L    C4L    C1K    .
 ABC      C1K    O4L    O5K    .
 ABC      H1K    C1K    .      .
 ABC      O5K    C1K    C5K    .
 ABC      C5K    O5K    C4K    .
 ABC      H5K    C5K    .      .
 ABC      C6K    C5K    O6K    .
 ABC      H6K1   C6K    .      .
 ABC      H6K2   C6K    .      .
 ABC      O6K    C6K    HO6K   .
 ABC      HO6K   O6K    .      .
 ABC      C4K    C5K    O4K    .
 ABC      H4K    C4K    .      .
 ABC      C3K    C4K    C2K    .
 ABC      H3K    C3K    .      .
 ABC      O3K    C3K    HO3K   .
 ABC      HO3K   O3K    .      .
 ABC      C2K    C3K    O2K    .
 ABC      H2K    C2K    .      .
 ABC      O2K    C2K    HO2K   .
 ABC      HO2K   O2K    .      .
 ABC      O4K    C4K    C1J    .
 ABC      C1J    O4K    O5J    .
 ABC      H1J    C1J    .      .
 ABC      O5J    C1J    C5J    .
 ABC      C5J    O5J    C4J    .
 ABC      H5J    C5J    .      .
 ABC      C6J    C5J    H6J1   .
 ABC      H6J3   C6J    .      .
 ABC      H6J2   C6J    .      .
 ABC      H6J1   C6J    .      .
 ABC      C4J    C5J    N1J    .
 ABC      H4J    C4J    .      .
 ABC      C3J    C4J    C2J    .
 ABC      H3J    C3J    .      .
 ABC      O3J    C3J    HO3J   .
 ABC      HO3J   O3J    .      .
 ABC      C2J    C3J    O2J    .
 ABC      H2J    C2J    .      .
 ABC      O2J    C2J    HO2J   .
 ABC      HO2J   O2J    .      .
 ABC      N1J    C4J    C1I    .
 ABC      HN1    N1J    .      .
 ABC      C1I    N1J    C7I    .
 ABC      H1I    C1I    .      .
 ABC      C7I    C1I    C5I    .
 ABC      H7I    C7I    .      .
 ABC      C5I    C7I    C4I    .
 ABC      C6I    C5I    O6I    .
 ABC      H6I1   C6I    .      .
 ABC      H6I2   C6I    .      .
 ABC      O6I    C6I    HO6I   .
 ABC      HO6I   O6I    .      .
 ABC      C4I    C5I    O4I    .
 ABC      H4I    C4I    .      .
 ABC      C3I    C4I    C2I    .
 ABC      H3I    C3I    .      .
 ABC      O3I    C3I    HO3I   .
 ABC      HO3I   O3I    .      .
 ABC      C2I    C3I    O2I    .
 ABC      H2I    C2I    .      .
 ABC      O2I    C2I    HO2I   .
 ABC      HO2I   O2I    .      .
 ABC      O4I    C4I    C1H    .
 ABC      C1H    O4I    O5H    .
 ABC      H1H    C1H    .      .
 ABC      O5H    C1H    C5H    .
 ABC      C5H    O5H    C4H    .
 ABC      H5H    C5H    .      .
 ABC      C6H    C5H    O6H    .
 ABC      H6H1   C6H    .      .
 ABC      H6H2   C6H    .      .
 ABC      O6H    C6H    HHO6   .
 ABC      HHO6   O6H    .      .
 ABC      C4H    C5H    O4H    .
 ABC      H4H    C4H    .      .
 ABC      C3H    C4H    C2H    .
 ABC      H3H    C3H    .      .
 ABC      O3H    C3H    HHO3   .
 ABC      HHO3   O3H    .      .
 ABC      C2H    C3H    O2H    .
 ABC      H2H    C2H    .      .
 ABC      O2H    C2H    HHO2   .
 ABC      HHO2   O2H    .      .
 ABC      O4H    C4H    C1G    .
 ABC      C1G    O4H    O5G    .
 ABC      H1G    C1G    .      .
 ABC      O5G    C1G    C5G    .
 ABC      C5G    O5G    C4G    .
 ABC      H5G    C5G    .      .
 ABC      C6G    C5G    H6G1   .
 ABC      H6G3   C6G    .      .
 ABC      H6G2   C6G    .      .
 ABC      H6G1   C6G    .      .
 ABC      C4G    C5G    C3G    .
 ABC      H4G    C4G    .      .
 ABC      O4G    C4G    HO4G   .
 ABC      HO4G   O4G    .      .
 ABC      C3G    C4G    C2G    .
 ABC      H3G    C3G    .      .
 ABC      O3G    C3G    HO3G   .
 ABC      HO3G   O3G    .      .
 ABC      C2G    C3G    O2G    .
 ABC      H2G    C2G    .      .
 ABC      O2G    C2G    HO2G   .
 ABC      HO2G   O2G    .      END
 ABC      C1G    C2G    .    ADD
 ABC      C1H    C2H    .    ADD
 ABC      C1I    C2I    .    ADD
 ABC      C1J    C2J    .    ADD
 ABC      C1K    C2K    .    ADD
 ABC      C1L    C2L    .    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
 ABC      C1G    C2G       single      1.524    0.020
 ABC      O5G    C1G       single      1.426    0.020
 ABC      C1G    O4H       single      1.426    0.020
 ABC      H1G    C1G       single      1.099    0.020
 ABC      C2G    C3G       single      1.524    0.020
 ABC      O2G    C2G       single      1.432    0.020
 ABC      H2G    C2G       single      1.099    0.020
 ABC      C3G    C4G       single      1.524    0.020
 ABC      O3G    C3G       single      1.432    0.020
 ABC      H3G    C3G       single      1.099    0.020
 ABC      C4G    C5G       single      1.524    0.020
 ABC      O4G    C4G       single      1.432    0.020
 ABC      H4G    C4G       single      1.099    0.020
 ABC      C6G    C5G       single      1.524    0.020
 ABC      C5G    O5G       single      1.426    0.020
 ABC      H5G    C5G       single      1.099    0.020
 ABC      H6G1   C6G       single      1.059    0.020
 ABC      H6G2   C6G       single      1.059    0.020
 ABC      H6G3   C6G       single      1.059    0.020
 ABC      HO2G   O2G       single      0.967    0.020
 ABC      HO3G   O3G       single      0.967    0.020
 ABC      HO4G   O4G       single      0.967    0.020
 ABC      C1H    C2H       single      1.524    0.020
 ABC      O5H    C1H       single      1.426    0.020
 ABC      C1H    O4I       single      1.426    0.020
 ABC      H1H    C1H       single      1.099    0.020
 ABC      C2H    C3H       single      1.524    0.020
 ABC      O2H    C2H       single      1.432    0.020
 ABC      H2H    C2H       single      1.099    0.020
 ABC      C3H    C4H       single      1.524    0.020
 ABC      O3H    C3H       single      1.432    0.020
 ABC      H3H    C3H       single      1.099    0.020
 ABC      C4H    C5H       single      1.524    0.020
 ABC      O4H    C4H       single      1.426    0.020
 ABC      H4H    C4H       single      1.099    0.020
 ABC      C6H    C5H       single      1.524    0.020
 ABC      C5H    O5H       single      1.426    0.020
 ABC      H5H    C5H       single      1.099    0.020
 ABC      O6H    C6H       single      1.432    0.020
 ABC      H6H1   C6H       single      1.092    0.020
 ABC      H6H2   C6H       single      1.092    0.020
 ABC      HHO2   O2H       single      0.967    0.020
 ABC      HHO3   O3H       single      0.967    0.020
 ABC      HHO6   O6H       single      0.967    0.020
 ABC      C1I    C2I       single      1.524    0.020
 ABC      C7I    C1I       single      1.510    0.020
 ABC      C1I    N1J       single      1.450    0.020
 ABC      H1I    C1I       single      1.099    0.020
 ABC      C2I    C3I       single      1.524    0.020
 ABC      O2I    C2I       single      1.432    0.020
 ABC      H2I    C2I       single      1.099    0.020
 ABC      C3I    C4I       single      1.524    0.020
 ABC      O3I    C3I       single      1.432    0.020
 ABC      H3I    C3I       single      1.099    0.020
 ABC      C4I    C5I       single      1.500    0.020
 ABC      O4I    C4I       single      1.426    0.020
 ABC      H4I    C4I       single      1.099    0.020
 ABC      C6I    C5I       single      1.510    0.020
 ABC      C5I    C7I       double      1.340    0.020
 ABC      O6I    C6I       single      1.432    0.020
 ABC      H6I1   C6I       single      1.092    0.020
 ABC      H6I2   C6I       single      1.092    0.020
 ABC      H7I    C7I       single      1.077    0.020
 ABC      HO2I   O2I       single      0.967    0.020
 ABC      HO3I   O3I       single      0.967    0.020
 ABC      HO6I   O6I       single      0.967    0.020
 ABC      C1J    C2J       single      1.524    0.020
 ABC      O5J    C1J       single      1.426    0.020
 ABC      C1J    O4K       single      1.426    0.020
 ABC      H1J    C1J       single      1.099    0.020
 ABC      C2J    C3J       single      1.524    0.020
 ABC      O2J    C2J       single      1.432    0.020
 ABC      H2J    C2J       single      1.099    0.020
 ABC      C3J    C4J       single      1.524    0.020
 ABC      O3J    C3J       single      1.432    0.020
 ABC      H3J    C3J       single      1.099    0.020
 ABC      C4J    C5J       single      1.524    0.020
 ABC      N1J    C4J       single      1.450    0.020
 ABC      H4J    C4J       single      1.099    0.020
 ABC      C6J    C5J       single      1.524    0.020
 ABC      C5J    O5J       single      1.426    0.020
 ABC      H5J    C5J       single      1.099    0.020
 ABC      H6J1   C6J       single      1.059    0.020
 ABC      H6J2   C6J       single      1.059    0.020
 ABC      H6J3   C6J       single      1.059    0.020
 ABC      HO2J   O2J       single      0.967    0.020
 ABC      HO3J   O3J       single      0.967    0.020
 ABC      HN1    N1J       single      1.010    0.020
 ABC      C1K    C2K       single      1.524    0.020
 ABC      O5K    C1K       single      1.426    0.020
 ABC      C1K    O4L       single      1.426    0.020
 ABC      H1K    C1K       single      1.099    0.020
 ABC      C2K    C3K       single      1.524    0.020
 ABC      O2K    C2K       single      1.432    0.020
 ABC      H2K    C2K       single      1.099    0.020
 ABC      C3K    C4K       single      1.524    0.020
 ABC      O3K    C3K       single      1.432    0.020
 ABC      H3K    C3K       single      1.099    0.020
 ABC      C4K    C5K       single      1.524    0.020
 ABC      O4K    C4K       single      1.426    0.020
 ABC      H4K    C4K       single      1.099    0.020
 ABC      C6K    C5K       single      1.524    0.020
 ABC      C5K    O5K       single      1.426    0.020
 ABC      H5K    C5K       single      1.099    0.020
 ABC      O6K    C6K       single      1.432    0.020
 ABC      H6K1   C6K       single      1.092    0.020
 ABC      H6K2   C6K       single      1.092    0.020
 ABC      HO2K   O2K       single      0.967    0.020
 ABC      HO3K   O3K       single      0.967    0.020
 ABC      HO6K   O6K       single      0.967    0.020
 ABC      C1L    C2L       single      1.524    0.020
 ABC      O5L    C1L       single      1.426    0.020
 ABC      C1L    O1L       single      1.432    0.020
 ABC      H1L    C1L       single      1.099    0.020
 ABC      C2L    C3L       single      1.524    0.020
 ABC      O2L    C2L       single      1.432    0.020
 ABC      H2L    C2L       single      1.099    0.020
 ABC      C3L    C4L       single      1.524    0.020
 ABC      O3L    C3L       single      1.432    0.020
 ABC      H3L    C3L       single      1.099    0.020
 ABC      C4L    C5L       single      1.524    0.020
 ABC      O4L    C4L       single      1.426    0.020
 ABC      H4L    C4L       single      1.099    0.020
 ABC      C6L    C5L       single      1.524    0.020
 ABC      C5L    O5L       single      1.426    0.020
 ABC      H5L    C5L       single      1.099    0.020
 ABC      H6L1   C6L       single      1.059    0.020
 ABC      H6L2   C6L       single      1.059    0.020
 ABC      H6L3   C6L       single      1.059    0.020
 ABC      HO2L   O2L       single      0.967    0.020
 ABC      HO3L   O3L       single      0.967    0.020
 ABC      HO1L   O1L       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
 ABC      HO1L   O1L    C1L     109.470    3.000
 ABC      O1L    C1L    H1L     109.470    3.000
 ABC      O1L    C1L    O5L     109.470    3.000
 ABC      O1L    C1L    C2L     109.470    3.000
 ABC      H1L    C1L    O5L     109.470    3.000
 ABC      H1L    C1L    C2L     108.340    3.000
 ABC      O5L    C1L    C2L     109.470    3.000
 ABC      C1L    O5L    C5L     111.800    3.000
 ABC      O5L    C5L    H5L     109.470    3.000
 ABC      O5L    C5L    C6L     109.470    3.000
 ABC      O5L    C5L    C4L     109.470    3.000
 ABC      H5L    C5L    C6L     108.340    3.000
 ABC      H5L    C5L    C4L     108.340    3.000
 ABC      C6L    C5L    C4L     111.000    3.000
 ABC      C5L    C6L    H6L3    109.470    3.000
 ABC      C5L    C6L    H6L2    109.470    3.000
 ABC      C5L    C6L    H6L1    109.470    3.000
 ABC      H6L3   C6L    H6L2    109.470    3.000
 ABC      H6L3   C6L    H6L1    109.470    3.000
 ABC      H6L2   C6L    H6L1    109.470    3.000
 ABC      C5L    C4L    H4L     108.340    3.000
 ABC      C5L    C4L    C3L     111.000    3.000
 ABC      C5L    C4L    O4L     109.470    3.000
 ABC      H4L    C4L    C3L     108.340    3.000
 ABC      H4L    C4L    O4L     109.470    3.000
 ABC      C3L    C4L    O4L     109.470    3.000
 ABC      C4L    C3L    H3L     108.340    3.000
 ABC      C4L    C3L    O3L     109.470    3.000
 ABC      C4L    C3L    C2L     111.000    3.000
 ABC      H3L    C3L    O3L     109.470    3.000
 ABC      H3L    C3L    C2L     108.340    3.000
 ABC      O3L    C3L    C2L     109.470    3.000
 ABC      C3L    O3L    HO3L    109.470    3.000
 ABC      C3L    C2L    H2L     108.340    3.000
 ABC      C3L    C2L    O2L     109.470    3.000
 ABC      C3L    C2L    C1L     111.000    3.000
 ABC      H2L    C2L    O2L     109.470    3.000
 ABC      H2L    C2L    C1L     108.340    3.000
 ABC      O2L    C2L    C1L     109.470    3.000
 ABC      C2L    O2L    HO2L    109.470    3.000
 ABC      C4L    O4L    C1K     111.800    3.000
 ABC      O4L    C1K    H1K     109.470    3.000
 ABC      O4L    C1K    O5K     109.470    3.000
 ABC      O4L    C1K    C2K     109.470    3.000
 ABC      H1K    C1K    O5K     109.470    3.000
 ABC      H1K    C1K    C2K     108.340    3.000
 ABC      O5K    C1K    C2K     109.470    3.000
 ABC      C1K    O5K    C5K     111.800    3.000
 ABC      O5K    C5K    H5K     109.470    3.000
 ABC      O5K    C5K    C6K     109.470    3.000
 ABC      O5K    C5K    C4K     109.470    3.000
 ABC      H5K    C5K    C6K     108.340    3.000
 ABC      H5K    C5K    C4K     108.340    3.000
 ABC      C6K    C5K    C4K     111.000    3.000
 ABC      C5K    C6K    H6K1    109.470    3.000
 ABC      C5K    C6K    H6K2    109.470    3.000
 ABC      C5K    C6K    O6K     109.470    3.000
 ABC      H6K1   C6K    H6K2    107.900    3.000
 ABC      H6K1   C6K    O6K     109.470    3.000
 ABC      H6K2   C6K    O6K     109.470    3.000
 ABC      C6K    O6K    HO6K    109.470    3.000
 ABC      C5K    C4K    H4K     108.340    3.000
 ABC      C5K    C4K    C3K     111.000    3.000
 ABC      C5K    C4K    O4K     109.470    3.000
 ABC      H4K    C4K    C3K     108.340    3.000
 ABC      H4K    C4K    O4K     109.470    3.000
 ABC      C3K    C4K    O4K     109.470    3.000
 ABC      C4K    C3K    H3K     108.340    3.000
 ABC      C4K    C3K    O3K     109.470    3.000
 ABC      C4K    C3K    C2K     111.000    3.000
 ABC      H3K    C3K    O3K     109.470    3.000
 ABC      H3K    C3K    C2K     108.340    3.000
 ABC      O3K    C3K    C2K     109.470    3.000
 ABC      C3K    O3K    HO3K    109.470    3.000
 ABC      C3K    C2K    H2K     108.340    3.000
 ABC      C3K    C2K    O2K     109.470    3.000
 ABC      C3K    C2K    C1K     111.000    3.000
 ABC      H2K    C2K    O2K     109.470    3.000
 ABC      H2K    C2K    C1K     108.340    3.000
 ABC      O2K    C2K    C1K     109.470    3.000
 ABC      C2K    O2K    HO2K    109.470    3.000
 ABC      C4K    O4K    C1J     111.800    3.000
 ABC      O4K    C1J    H1J     109.470    3.000
 ABC      O4K    C1J    O5J     109.470    3.000
 ABC      O4K    C1J    C2J     109.470    3.000
 ABC      H1J    C1J    O5J     109.470    3.000
 ABC      H1J    C1J    C2J     108.340    3.000
 ABC      O5J    C1J    C2J     109.470    3.000
 ABC      C1J    O5J    C5J     111.800    3.000
 ABC      O5J    C5J    H5J     109.470    3.000
 ABC      O5J    C5J    C6J     109.470    3.000
 ABC      O5J    C5J    C4J     109.470    3.000
 ABC      H5J    C5J    C6J     108.340    3.000
 ABC      H5J    C5J    C4J     108.340    3.000
 ABC      C6J    C5J    C4J     111.000    3.000
 ABC      C5J    C6J    H6J3    109.470    3.000
 ABC      C5J    C6J    H6J2    109.470    3.000
 ABC      C5J    C6J    H6J1    109.470    3.000
 ABC      H6J3   C6J    H6J2    109.470    3.000
 ABC      H6J3   C6J    H6J1    109.470    3.000
 ABC      H6J2   C6J    H6J1    109.470    3.000
 ABC      C5J    C4J    H4J     108.340    3.000
 ABC      C5J    C4J    C3J     111.000    3.000
 ABC      C5J    C4J    N1J     110.000    3.000
 ABC      H4J    C4J    C3J     108.340    3.000
 ABC      H4J    C4J    N1J     108.550    3.000
 ABC      C3J    C4J    N1J     110.000    3.000
 ABC      C4J    C3J    H3J     108.340    3.000
 ABC      C4J    C3J    O3J     109.470    3.000
 ABC      C4J    C3J    C2J     111.000    3.000
 ABC      H3J    C3J    O3J     109.470    3.000
 ABC      H3J    C3J    C2J     108.340    3.000
 ABC      O3J    C3J    C2J     109.470    3.000
 ABC      C3J    O3J    HO3J    109.470    3.000
 ABC      C3J    C2J    H2J     108.340    3.000
 ABC      C3J    C2J    O2J     109.470    3.000
 ABC      C3J    C2J    C1J     111.000    3.000
 ABC      H2J    C2J    O2J     109.470    3.000
 ABC      H2J    C2J    C1J     108.340    3.000
 ABC      O2J    C2J    C1J     109.470    3.000
 ABC      C2J    O2J    HO2J    109.470    3.000
 ABC      C4J    N1J    HN1     118.500    3.000
 ABC      C4J    N1J    C1I     120.000    3.000
 ABC      HN1    N1J    C1I     118.500    3.000
 ABC      N1J    C1I    H1I     108.550    3.000
 ABC      N1J    C1I    C7I     111.600    3.000
 ABC      N1J    C1I    C2I     110.000    3.000
 ABC      H1I    C1I    C7I     108.810    3.000
 ABC      H1I    C1I    C2I     108.340    3.000
 ABC      C7I    C1I    C2I     109.470    3.000
 ABC      C1I    C7I    H7I     120.000    3.000
 ABC      C1I    C7I    C5I     120.500    3.000
 ABC      H7I    C7I    C5I     120.000    3.000
 ABC      C7I    C5I    C6I     120.000    3.000
 ABC      C7I    C5I    C4I     120.000    3.000
 ABC      C6I    C5I    C4I     120.000    3.000
 ABC      C5I    C6I    H6I1    109.470    3.000
 ABC      C5I    C6I    H6I2    109.470    3.000
 ABC      C5I    C6I    O6I     109.500    3.000
 ABC      H6I1   C6I    H6I2    107.900    3.000
 ABC      H6I1   C6I    O6I     109.470    3.000
 ABC      H6I2   C6I    O6I     109.470    3.000
 ABC      C6I    O6I    HO6I    109.470    3.000
 ABC      C5I    C4I    H4I     108.810    3.000
 ABC      C5I    C4I    C3I     109.470    3.000
 ABC      C5I    C4I    O4I     109.470    3.000
 ABC      H4I    C4I    C3I     108.340    3.000
 ABC      H4I    C4I    O4I     109.470    3.000
 ABC      C3I    C4I    O4I     109.470    3.000
 ABC      C4I    C3I    H3I     108.340    3.000
 ABC      C4I    C3I    O3I     109.470    3.000
 ABC      C4I    C3I    C2I     111.000    3.000
 ABC      H3I    C3I    O3I     109.470    3.000
 ABC      H3I    C3I    C2I     108.340    3.000
 ABC      O3I    C3I    C2I     109.470    3.000
 ABC      C3I    O3I    HO3I    109.470    3.000
 ABC      C3I    C2I    H2I     108.340    3.000
 ABC      C3I    C2I    O2I     109.470    3.000
 ABC      C3I    C2I    C1I     111.000    3.000
 ABC      H2I    C2I    O2I     109.470    3.000
 ABC      H2I    C2I    C1I     108.340    3.000
 ABC      O2I    C2I    C1I     109.470    3.000
 ABC      C2I    O2I    HO2I    109.470    3.000
 ABC      C4I    O4I    C1H     111.800    3.000
 ABC      O4I    C1H    H1H     109.470    3.000
 ABC      O4I    C1H    O5H     109.470    3.000
 ABC      O4I    C1H    C2H     109.470    3.000
 ABC      H1H    C1H    O5H     109.470    3.000
 ABC      H1H    C1H    C2H     108.340    3.000
 ABC      O5H    C1H    C2H     109.470    3.000
 ABC      C1H    O5H    C5H     111.800    3.000
 ABC      O5H    C5H    H5H     109.470    3.000
 ABC      O5H    C5H    C6H     109.470    3.000
 ABC      O5H    C5H    C4H     109.470    3.000
 ABC      H5H    C5H    C6H     108.340    3.000
 ABC      H5H    C5H    C4H     108.340    3.000
 ABC      C6H    C5H    C4H     111.000    3.000
 ABC      C5H    C6H    H6H1    109.470    3.000
 ABC      C5H    C6H    H6H2    109.470    3.000
 ABC      C5H    C6H    O6H     109.470    3.000
 ABC      H6H1   C6H    H6H2    107.900    3.000
 ABC      H6H1   C6H    O6H     109.470    3.000
 ABC      H6H2   C6H    O6H     109.470    3.000
 ABC      C6H    O6H    HHO6    109.470    3.000
 ABC      C5H    C4H    H4H     108.340    3.000
 ABC      C5H    C4H    C3H     111.000    3.000
 ABC      C5H    C4H    O4H     109.470    3.000
 ABC      H4H    C4H    C3H     108.340    3.000
 ABC      H4H    C4H    O4H     109.470    3.000
 ABC      C3H    C4H    O4H     109.470    3.000
 ABC      C4H    C3H    H3H     108.340    3.000
 ABC      C4H    C3H    O3H     109.470    3.000
 ABC      C4H    C3H    C2H     111.000    3.000
 ABC      H3H    C3H    O3H     109.470    3.000
 ABC      H3H    C3H    C2H     108.340    3.000
 ABC      O3H    C3H    C2H     109.470    3.000
 ABC      C3H    O3H    HHO3    109.470    3.000
 ABC      C3H    C2H    H2H     108.340    3.000
 ABC      C3H    C2H    O2H     109.470    3.000
 ABC      C3H    C2H    C1H     111.000    3.000
 ABC      H2H    C2H    O2H     109.470    3.000
 ABC      H2H    C2H    C1H     108.340    3.000
 ABC      O2H    C2H    C1H     109.470    3.000
 ABC      C2H    O2H    HHO2    109.470    3.000
 ABC      C4H    O4H    C1G     111.800    3.000
 ABC      O4H    C1G    H1G     109.470    3.000
 ABC      O4H    C1G    O5G     109.470    3.000
 ABC      O4H    C1G    C2G     109.470    3.000
 ABC      H1G    C1G    O5G     109.470    3.000
 ABC      H1G    C1G    C2G     108.340    3.000
 ABC      O5G    C1G    C2G     109.470    3.000
 ABC      C1G    O5G    C5G     111.800    3.000
 ABC      O5G    C5G    H5G     109.470    3.000
 ABC      O5G    C5G    C6G     109.470    3.000
 ABC      O5G    C5G    C4G     109.470    3.000
 ABC      H5G    C5G    C6G     108.340    3.000
 ABC      H5G    C5G    C4G     108.340    3.000
 ABC      C6G    C5G    C4G     111.000    3.000
 ABC      C5G    C6G    H6G3    109.470    3.000
 ABC      C5G    C6G    H6G2    109.470    3.000
 ABC      C5G    C6G    H6G1    109.470    3.000
 ABC      H6G3   C6G    H6G2    109.470    3.000
 ABC      H6G3   C6G    H6G1    109.470    3.000
 ABC      H6G2   C6G    H6G1    109.470    3.000
 ABC      C5G    C4G    H4G     108.340    3.000
 ABC      C5G    C4G    O4G     109.470    3.000
 ABC      C5G    C4G    C3G     111.000    3.000
 ABC      H4G    C4G    O4G     109.470    3.000
 ABC      H4G    C4G    C3G     108.340    3.000
 ABC      O4G    C4G    C3G     109.470    3.000
 ABC      C4G    O4G    HO4G    109.470    3.000
 ABC      C4G    C3G    H3G     108.340    3.000
 ABC      C4G    C3G    O3G     109.470    3.000
 ABC      C4G    C3G    C2G     111.000    3.000
 ABC      H3G    C3G    O3G     109.470    3.000
 ABC      H3G    C3G    C2G     108.340    3.000
 ABC      O3G    C3G    C2G     109.470    3.000
 ABC      C3G    O3G    HO3G    109.470    3.000
 ABC      C3G    C2G    H2G     108.340    3.000
 ABC      C3G    C2G    O2G     109.470    3.000
 ABC      C3G    C2G    C1G     111.000    3.000
 ABC      H2G    C2G    O2G     109.470    3.000
 ABC      H2G    C2G    C1G     108.340    3.000
 ABC      O2G    C2G    C1G     109.470    3.000
 ABC      C2G    O2G    HO2G    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
 ABC      var_1    HO1L   O1L    C1L    O5L      -59.974   20.000   1
 ABC      var_2    O1L    C1L    C2L    C3L      180.000   20.000   3
 ABC      var_3    O1L    C1L    O5L    C5L      180.000   20.000   1
 ABC      var_4    C1L    O5L    C5L    C4L       60.000   20.000   1
 ABC      var_5    O5L    C5L    C6L    H6L1      54.794   20.000   3
 ABC      var_6    O5L    C5L    C4L    O4L      180.000   20.000   3
 ABC      var_7    C5L    C4L    C3L    C2L       60.000   20.000   3
 ABC      var_8    C4L    C3L    O3L    HO3L    -179.319   20.000   1
 ABC      var_9    C4L    C3L    C2L    O2L      180.000   20.000   3
 ABC      var_10   C3L    C2L    O2L    HO2L     179.663   20.000   1
 ABC      var_11   C5L    C4L    O4L    C1K     -152.733   20.000   1
 ABC      var_12   C4L    O4L    C1K    O5K       76.417   20.000   1
 ABC      var_13   O4L    C1K    C2K    C3K      -60.000   20.000   3
 ABC      var_14   O4L    C1K    O5K    C5K       60.000   20.000   1
 ABC      var_15   C1K    O5K    C5K    C4K       60.000   20.000   1
 ABC      var_16   O5K    C5K    C6K    O6K       70.168   20.000   3
 ABC      var_17   C5K    C6K    O6K    HO6K     175.009   20.000   1
 ABC      var_18   O5K    C5K    C4K    O4K      180.000   20.000   3
 ABC      var_19   C5K    C4K    C3K    C2K       60.000   20.000   3
 ABC      var_20   C4K    C3K    O3K    HO3K     179.933   20.000   1
 ABC      var_21   C4K    C3K    C2K    O2K      180.000   20.000   3
 ABC      var_22   C3K    C2K    O2K    HO2K    -179.990   20.000   1
 ABC      var_23   C5K    C4K    O4K    C1J     -155.527   20.000   1
 ABC      var_24   C4K    O4K    C1J    O5J       66.040   20.000   1
 ABC      var_25   O4K    C1J    C2J    C3J      -60.000   20.000   3
 ABC      var_26   O4K    C1J    O5J    C5J       60.000   20.000   1
 ABC      var_27   C1J    O5J    C5J    C4J       60.000   20.000   1
 ABC      var_28   O5J    C5J    C6J    H6J1      63.232   20.000   3
 ABC      var_29   O5J    C5J    C4J    N1J      180.000   20.000   3
 ABC      var_30   C5J    C4J    C3J    C2J       60.000   20.000   3
 ABC      var_31   C4J    C3J    O3J    HO3J    -179.342   20.000   1
 ABC      var_32   C4J    C3J    C2J    O2J      180.000   20.000   3
 ABC      var_33   C3J    C2J    O2J    HO2J     179.663   20.000   1
 ABC      var_34   C5J    C4J    N1J    C1I     -145.182   20.000   3
 ABC      var_35   C4J    N1J    C1I    C7I       81.544   20.000   3
 ABC      var_36   N1J    C1I    C2I    C3I      -60.000   20.000   3
 ABC      var_37   N1J    C1I    C7I    C5I       90.000   20.000   1
 ABC      var_38   C1I    C7I    C5I    C4I        0.000   20.000   1
 ABC      var_39   C7I    C5I    C6I    O6I       -4.881   20.000   3
 ABC      var_40   C5I    C6I    O6I    HO6I    -175.042   20.000   1
 ABC      var_41   C7I    C5I    C4I    O4I     -150.000   20.000   3
 ABC      var_42   C5I    C4I    C3I    C2I       60.000   20.000   3
 ABC      var_43   C4I    C3I    O3I    HO3I    -179.955   20.000   1
 ABC      var_44   C4I    C3I    C2I    O2I      180.000   20.000   3
 ABC      var_45   C3I    C2I    O2I    HO2I     -60.006   20.000   1
 ABC      var_46   C5I    C4I    O4I    C1H     -113.134   20.000   1
 ABC      var_47   C4I    O4I    C1H    O5H      103.002   20.000   1
 ABC      var_48   O4I    C1H    C2H    C3H      -60.000   20.000   3
 ABC      var_49   O4I    C1H    O5H    C5H       60.000   20.000   1
 ABC      var_50   C1H    O5H    C5H    C4H       60.000   20.000   1
 ABC      var_51   O5H    C5H    C6H    O6H       58.332   20.000   3
 ABC      var_52   C5H    C6H    O6H    HHO6    -175.044   20.000   1
 ABC      var_53   O5H    C5H    C4H    O4H      180.000   20.000   3
 ABC      var_54   C5H    C4H    C3H    C2H       60.000   20.000   3
 ABC      var_55   C4H    C3H    O3H    HHO3    -179.983   20.000   1
 ABC      var_56   C4H    C3H    C2H    O2H      180.000   20.000   3
 ABC      var_57   C3H    C2H    O2H    HHO2    -179.990   20.000   1
 ABC      var_58   C5H    C4H    O4H    C1G     -159.859   20.000   1
 ABC      var_59   C4H    O4H    C1G    O5G       80.266   20.000   1
 ABC      var_60   O4H    C1G    C2G    C3G      -60.000   20.000   3
 ABC      var_61   O4H    C1G    O5G    C5G       60.000   20.000   1
 ABC      var_62   C1G    O5G    C5G    C4G       60.000   20.000   1
 ABC      var_63   O5G    C5G    C6G    H6G1      59.839   20.000   3
 ABC      var_64   O5G    C5G    C4G    C3G      -60.000   20.000   3
 ABC      var_65   C5G    C4G    O4G    HO4G     -60.483   20.000   1
 ABC      var_66   C5G    C4G    C3G    C2G       60.000   20.000   3
 ABC      var_67   C4G    C3G    O3G    HO3G    -179.190   20.000   1
 ABC      var_68   C4G    C3G    C2G    O2G      180.000   20.000   3
 ABC      var_69   C3G    C2G    O2G    HO2G     179.592   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
 ABC      chir_01  C1G    C2G    O5G    O4H       positiv
 ABC      chir_02  C2G    C1G    C3G    O2G       negativ
 ABC      chir_03  C3G    C2G    C4G    O3G       positiv
 ABC      chir_04  C4G    C3G    C5G    O4G       negativ
 ABC      chir_05  C5G    C4G    C6G    O5G       negativ
 ABC      chir_06  C1H    C2H    O5H    O4I       positiv
 ABC      chir_07  C2H    C1H    C3H    O2H       negativ
 ABC      chir_08  C3H    C2H    C4H    O3H       positiv
 ABC      chir_09  C4H    C3H    C5H    O4H       negativ
 ABC      chir_10  C5H    C4H    C6H    O5H       negativ
 ABC      chir_11  C1I    C2I    C7I    N1J       positiv
 ABC      chir_12  C2I    C1I    C3I    O2I       negativ
 ABC      chir_13  C3I    C2I    C4I    O3I       positiv
 ABC      chir_14  C4I    C3I    C5I    O4I       negativ
 ABC      chir_15  C1J    C2J    O5J    O4K       positiv
 ABC      chir_16  C2J    C1J    C3J    O2J       negativ
 ABC      chir_17  C3J    C2J    C4J    O3J       positiv
 ABC      chir_18  C4J    C3J    C5J    N1J       negativ
 ABC      chir_19  C5J    C4J    C6J    O5J       negativ
 ABC      chir_20  C1K    C2K    O5K    O4L       positiv
 ABC      chir_21  C2K    C1K    C3K    O2K       negativ
 ABC      chir_22  C3K    C2K    C4K    O3K       positiv
 ABC      chir_23  C4K    C3K    C5K    O4K       negativ
 ABC      chir_24  C5K    C4K    C6K    O5K       negativ
 ABC      chir_25  C1L    C2L    O5L    O1L       negativ
 ABC      chir_26  C2L    C1L    C3L    O2L       negativ
 ABC      chir_27  C3L    C2L    C4L    O3L       positiv
 ABC      chir_28  C4L    C3L    C5L    O4L       negativ
 ABC      chir_29  C5L    C4L    C6L    O5L       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
 ABC      plan-1    C5I       0.020
 ABC      plan-1    C4I       0.020
 ABC      plan-1    C6I       0.020
 ABC      plan-1    C7I       0.020
 ABC      plan-1    H7I       0.020
 ABC      plan-2    C7I       0.020
 ABC      plan-2    C1I       0.020
 ABC      plan-2    C5I       0.020
 ABC      plan-2    H7I       0.020
 ABC      plan-3    N1J       0.020
 ABC      plan-3    C1I       0.020
 ABC      plan-3    C4J       0.020
 ABC      plan-3    HN1       0.020
# ------------------------------------------------------