#
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
858      858 'C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN ' non-polymer       145  67 .
#
data_comp_858
#
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
 858           O9     O    O         0.000      0.000    0.000    0.000
 858           C22    C    C         0.000      0.848    0.868   -0.163
 858           C23    C    CH2       0.000      2.273    0.427   -0.303
 858           H231   H    H         0.000      2.733    0.402    0.688
 858           H232   H    H         0.000      2.805    1.145   -0.931
 858           C24    C    CH1       0.000      2.348   -0.944   -0.929
 858           H24    H    H         0.000      1.856   -1.668   -0.265
 858           O10    O    OH1       0.000      3.737   -1.292   -1.055
 858           HO10   H    H         0.000      4.159   -1.256   -0.185
 858           C25    C    CH1       0.000      1.688   -0.999   -2.290
 858           H25    H    H         0.000      0.630   -0.719   -2.191
 858           C41    C    CH3       0.000      2.358   -0.078   -3.296
 858           H413   H    H         0.000      3.364   -0.379   -3.433
 858           H412   H    H         0.000      1.844   -0.132   -4.220
 858           H411   H    H         0.000      2.333    0.917   -2.935
 858           C26    C    CH1       0.000      1.784   -2.393   -2.883
 858           H26    H    H         0.000      2.835   -2.710   -2.822
 858           O1     O    O2        0.000      1.434   -2.336   -4.249
 858           C27    C    C         0.000      0.967   -3.379   -2.103
 858           C42    C    CH3       0.000     -0.501   -3.195   -1.909
 858           H423   H    H         0.000     -0.683   -2.239   -1.493
 858           H422   H    H         0.000     -0.991   -3.274   -2.844
 858           H421   H    H         0.000     -0.865   -3.942   -1.254
 858           C28    C    C1        0.000      1.663   -4.402   -1.589
 858           H28    H    H         0.000      2.726   -4.450   -1.760
 858           C29    C    CH1       0.000      1.009   -5.478   -0.786
 858           H29    H    H         0.000     -0.076   -5.327   -0.873
 858           C30    C    CH2       0.000      1.320   -6.818   -1.429
 858           H301   H    H         0.000      2.394   -6.998   -1.338
 858           H302   H    H         0.000      1.050   -6.760   -2.485
 858           C31    C    CH1       0.000      0.554   -7.960   -0.768
 858           H31    H    H         0.000     -0.525   -7.812   -0.915
 858           O11    O    O2        0.000      0.949   -9.182   -1.362
 858           C45    C    CH3       0.000      0.109   -9.634   -2.420
 858           H453   H    H         0.000     -0.873   -9.778   -2.053
 858           H452   H    H         0.000      0.095   -8.910   -3.193
 858           H451   H    H         0.000      0.482  -10.549   -2.800
 858           C32    C    CH1       0.000      0.867   -7.992    0.722
 858           H32    H    H         0.000      1.934   -8.209    0.865
 858           O12    O    O2        0.000      0.089   -9.008    1.353
 858           C58    C    CR6       0.000      0.587   -9.609    2.477
 858           C59    C    CR16      0.000      0.146   -9.136    3.716
 858           H59    H    H         0.000     -0.575   -8.328    3.728
 858           C62    C    CR16      0.000      0.576   -9.639    4.924
 858           H62    H    H         0.000      0.223   -9.247    5.869
 858           C63    C    CR56      0.000      1.479  -10.668    4.853
 858           N65    N    NR5       0.000      2.093  -11.399    5.805
 858           C67    C    CH2       0.000      1.926  -11.219    7.264
 858           H671   H    H         0.000      2.074  -12.187    7.748
 858           H672   H    H         0.000      0.909  -10.871    7.453
 858           C68    C    CH3       0.000      2.919  -10.214    7.822
 858           H683   H    H         0.000      3.906  -10.552    7.639
 858           H682   H    H         0.000      2.775   -9.276    7.352
 858           H681   H    H         0.000      2.770  -10.112    8.866
 858           C66    C    CR15      0.000      2.909  -12.314    5.200
 858           H66    H    H         0.000      3.515  -13.025    5.747
 858           C64    C    CR15      0.000      2.882  -12.238    3.798
 858           H64    H    H         0.000      3.434  -12.844    3.091
 858           C61    C    CR56      0.000      1.959  -11.182    3.515
 858           C60    C    CR16      0.000      1.497  -10.645    2.345
 858           H60    H    H         0.000      1.822  -11.007    1.377
 858           C33    C    CH2       0.000      0.545   -6.628    1.325
 858           H331   H    H         0.000      0.797   -6.662    2.387
 858           H332   H    H         0.000     -0.528   -6.455    1.212
 858           C34    C    CH2       0.000      1.324   -5.489    0.648
 858           H342   H    H         0.000      2.395   -5.646    0.785
 858           H341   H    H         0.000      1.037   -4.534    1.092
 858           C21    C    CH1       0.000      0.488    2.315   -0.102
 858           H21    H    H         0.000      0.843    2.748    0.843
 858           C38    C    CH2       0.000     -1.019    2.341   -0.143
 858           H381   H    H         0.000     -1.335    1.679   -0.952
 858           H382   H    H         0.000     -1.321    3.365   -0.372
 858           C39    C    CH3       0.000     -1.661    1.903    1.146
 858           H393   H    H         0.000     -1.439    0.882    1.320
 858           H392   H    H         0.000     -1.283    2.488    1.943
 858           H391   H    H         0.000     -2.709    2.031    1.078
 858           C20    C    C1        0.000      1.072    3.056   -1.244
 858           H20    H    H         0.000      1.771    2.526   -1.869
 858           C19    C    C         0.000      0.809    4.312   -1.562
 858           C37    C    CH3       0.000     -0.110    5.153   -0.746
 858           H373   H    H         0.000      0.389    6.042   -0.462
 858           H372   H    H         0.000     -0.966    5.394   -1.320
 858           H371   H    H         0.000     -0.401    4.617    0.118
 858           C18    C    CH2       0.000      1.477    4.903   -2.788
 858           H18    H    H         0.000      2.510    4.552   -2.833
 858           H182   H    H         0.000      1.468    5.992   -2.706
 858           C17    C    CH1       0.000      0.735    4.479   -4.060
 858           H17    H    H         0.000      0.084    5.317   -4.344
 858           C36    C    CH3       0.000     -0.162    3.280   -3.841
 858           H363   H    H         0.000     -0.645    3.034   -4.749
 858           H362   H    H         0.000      0.423    2.460   -3.516
 858           H361   H    H         0.000     -0.885    3.514   -3.105
 858           C16    C    CH2       0.000      1.680    4.245   -5.216
 858           H161   H    H         0.000      1.992    3.199   -5.172
 858           H162   H    H         0.000      2.548    4.889   -5.060
 858           C15    C    CH1       0.000      1.068    4.536   -6.579
 858           H15    H    H         0.000      1.098    5.623   -6.739
 858           O8     O    O2        0.000     -0.280    4.125   -6.629
 858           C44    C    CH3       0.000     -1.287    5.114   -6.741
 858           H443   H    H         0.000     -1.180    5.814   -5.955
 858           H442   H    H         0.000     -1.192    5.608   -7.672
 858           H441   H    H         0.000     -2.238    4.654   -6.679
 858           C14    C    CH1       0.000      1.871    3.868   -7.703
 858           H14    H    H         0.000      2.915    4.197   -7.608
 858           O5     O    O2        0.000      1.853    2.452   -7.583
 858           C13    C    CH1       0.000      1.366    4.330   -9.053
 858           H13    H    H         0.000      0.584    5.087   -8.899
 858           O7     O    O2        0.000      2.441    4.923   -9.748
 858           C43    C    CH3       0.000      2.126    6.013  -10.596
 858           H433   H    H         0.000      1.444    5.693  -11.339
 858           H432   H    H         0.000      1.689    6.788  -10.024
 858           H431   H    H         0.000      3.011    6.367  -11.056
 858           C12    C    CH2       0.000      0.781    3.179   -9.835
 858           H121   H    H         0.000      0.548    3.531  -10.842
 858           H122   H    H         0.000     -0.139    2.860   -9.340
 858           C11    C    CH1       0.000      1.741    2.015   -9.916
 858           H11    H    H         0.000      1.276    1.231  -10.530
 858           C35    C    CH3       0.000      3.049    2.420  -10.576
 858           H353   H    H         0.000      3.542    3.134   -9.971
 858           H352   H    H         0.000      3.665    1.566  -10.689
 858           H351   H    H         0.000      2.849    2.839  -11.527
 858           C10    C    CT        0.000      2.023    1.438   -8.546
 858           O6     O    OH1       0.000      3.359    0.946   -8.402
 858           HO6    H    H         0.000      3.454    0.519   -7.540
 858           C9     C    C         0.000      1.057    0.309   -8.263
 858           O4     O    O         0.000     -0.081    0.390   -8.685
 858           C8     C    C         0.000      1.408   -0.810   -7.410
 858           O3     O    O         0.000      2.231   -0.606   -6.551
 858           N7     N    N         0.000      0.860   -2.001   -7.538
 858           C6     C    CH2       0.000     -0.131   -2.362   -8.547
 858           H6_1   H    H         0.000     -0.389   -1.496   -9.161
 858           H6_2   H    H         0.000     -1.034   -2.755   -8.076
 858           C5     C    CH2       0.000      0.494   -3.433   -9.417
 858           H5_1   H    H         0.000      1.411   -3.049   -9.870
 858           H5_2   H    H         0.000     -0.206   -3.722  -10.204
 858           C4     C    CH2       0.000      0.818   -4.634   -8.563
 858           H4_1   H    H         0.000      1.315   -5.380   -9.186
 858           H4_2   H    H         0.000     -0.115   -5.047   -8.176
 858           C3     C    CH2       0.000      1.725   -4.253   -7.404
 858           H3_1   H    H         0.000      2.709   -4.002   -7.805
 858           H3_2   H    H         0.000      1.814   -5.115   -6.739
 858           C2     C    CH1       0.000      1.180   -3.078   -6.635
 858           H2     H    H         0.000      0.213   -3.418   -6.237
 858           C1     C    C         0.000      2.034   -2.766   -5.402
 858           O2     O    O         0.000      3.247   -2.835   -5.311
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
 858      O9     n/a    C22    START
 858      C22    O9     C21    .
 858      C23    C22    C24    .
 858      H231   C23    .      .
 858      H232   C23    .      .
 858      C24    C23    C25    .
 858      H24    C24    .      .
 858      O10    C24    HO10   .
 858      HO10   O10    .      .
 858      C25    C24    C26    .
 858      H25    C25    .      .
 858      C41    C25    H411   .
 858      H413   C41    .      .
 858      H412   C41    .      .
 858      H411   C41    .      .
 858      C26    C25    C27    .
 858      H26    C26    .      .
 858      O1     C26    .      .
 858      C27    C26    C28    .
 858      C42    C27    H421   .
 858      H423   C42    .      .
 858      H422   C42    .      .
 858      H421   C42    .      .
 858      C28    C27    C29    .
 858      H28    C28    .      .
 858      C29    C28    C30    .
 858      H29    C29    .      .
 858      C30    C29    C31    .
 858      H301   C30    .      .
 858      H302   C30    .      .
 858      C31    C30    C32    .
 858      H31    C31    .      .
 858      O11    C31    C45    .
 858      C45    O11    H451   .
 858      H453   C45    .      .
 858      H452   C45    .      .
 858      H451   C45    .      .
 858      C32    C31    C33    .
 858      H32    C32    .      .
 858      O12    C32    C58    .
 858      C58    O12    C59    .
 858      C59    C58    C62    .
 858      H59    C59    .      .
 858      C62    C59    C63    .
 858      H62    C62    .      .
 858      C63    C62    C61    .
 858      N65    C63    C66    .
 858      C67    N65    C68    .
 858      H671   C67    .      .
 858      H672   C67    .      .
 858      C68    C67    H681   .
 858      H683   C68    .      .
 858      H682   C68    .      .
 858      H681   C68    .      .
 858      C66    N65    C64    .
 858      H66    C66    .      .
 858      C64    C66    H64    .
 858      H64    C64    .      .
 858      C61    C63    C60    .
 858      C60    C61    H60    .
 858      H60    C60    .      .
 858      C33    C32    C34    .
 858      H331   C33    .      .
 858      H332   C33    .      .
 858      C34    C33    H341   .
 858      H342   C34    .      .
 858      H341   C34    .      .
 858      C21    C22    C20    .
 858      H21    C21    .      .
 858      C38    C21    C39    .
 858      H381   C38    .      .
 858      H382   C38    .      .
 858      C39    C38    H391   .
 858      H393   C39    .      .
 858      H392   C39    .      .
 858      H391   C39    .      .
 858      C20    C21    C19    .
 858      H20    C20    .      .
 858      C19    C20    C18    .
 858      C37    C19    H371   .
 858      H373   C37    .      .
 858      H372   C37    .      .
 858      H371   C37    .      .
 858      C18    C19    C17    .
 858      H18    C18    .      .
 858      H182   C18    .      .
 858      C17    C18    C16    .
 858      H17    C17    .      .
 858      C36    C17    H361   .
 858      H363   C36    .      .
 858      H362   C36    .      .
 858      H361   C36    .      .
 858      C16    C17    C15    .
 858      H161   C16    .      .
 858      H162   C16    .      .
 858      C15    C16    C14    .
 858      H15    C15    .      .
 858      O8     C15    C44    .
 858      C44    O8     H441   .
 858      H443   C44    .      .
 858      H442   C44    .      .
 858      H441   C44    .      .
 858      C14    C15    C13    .
 858      H14    C14    .      .
 858      O5     C14    .      .
 858      C13    C14    C12    .
 858      H13    C13    .      .
 858      O7     C13    C43    .
 858      C43    O7     H431   .
 858      H433   C43    .      .
 858      H432   C43    .      .
 858      H431   C43    .      .
 858      C12    C13    C11    .
 858      H121   C12    .      .
 858      H122   C12    .      .
 858      C11    C12    C10    .
 858      H11    C11    .      .
 858      C35    C11    H351   .
 858      H353   C35    .      .
 858      H352   C35    .      .
 858      H351   C35    .      .
 858      C10    C11    C9     .
 858      O6     C10    HO6    .
 858      HO6    O6     .      .
 858      C9     C10    C8     .
 858      O4     C9     .      .
 858      C8     C9     N7     .
 858      O3     C8     .      .
 858      N7     C8     C6     .
 858      C6     N7     C5     .
 858      H6_1   C6     .      .
 858      H6_2   C6     .      .
 858      C5     C6     C4     .
 858      H5_1   C5     .      .
 858      H5_2   C5     .      .
 858      C4     C5     C3     .
 858      H4_1   C4     .      .
 858      H4_2   C4     .      .
 858      C3     C4     C2     .
 858      H3_1   C3     .      .
 858      H3_2   C3     .      .
 858      C2     C3     C1     .
 858      H2     C2     .      .
 858      C1     C2     O2     .
 858      O2     C1     .      END
 858      C1     O1     .    ADD
 858      C2     N7     .    ADD
 858      C10    O5     .    ADD
 858      C29    C34    .    ADD
 858      C58    C60    .    ADD
 858      C61    C64    .    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
 858      C1     C2        single      1.500    0.020
 858      C1     O1        single      1.454    0.020
 858      O2     C1        double      1.220    0.020
 858      C2     C3        single      1.524    0.020
 858      C2     N7        single      1.455    0.020
 858      H2     C2        single      1.099    0.020
 858      C3     C4        single      1.524    0.020
 858      H3_1   C3        single      1.092    0.020
 858      H3_2   C3        single      1.092    0.020
 858      C4     C5        single      1.524    0.020
 858      H4_1   C4        single      1.092    0.020
 858      H4_2   C4        single      1.092    0.020
 858      C5     C6        single      1.524    0.020
 858      H5_1   C5        single      1.092    0.020
 858      H5_2   C5        single      1.092    0.020
 858      C6     N7        single      1.455    0.020
 858      H6_1   C6        single      1.092    0.020
 858      H6_2   C6        single      1.092    0.020
 858      C8     C9        single      1.460    0.020
 858      N7     C8        single      1.330    0.020
 858      O3     C8        double      1.220    0.020
 858      C9     C10       single      1.507    0.020
 858      O4     C9        double      1.220    0.020
 858      C10    C11       single      1.524    0.020
 858      C10    O5        single      1.426    0.020
 858      O6     C10       single      1.432    0.020
 858      C11    C12       single      1.524    0.020
 858      C35    C11       single      1.524    0.020
 858      H11    C11       single      1.099    0.020
 858      C12    C13       single      1.524    0.020
 858      H121   C12       single      1.092    0.020
 858      H122   C12       single      1.092    0.020
 858      C13    C14       single      1.524    0.020
 858      O7     C13       single      1.426    0.020
 858      H13    C13       single      1.099    0.020
 858      C14    C15       single      1.524    0.020
 858      O5     C14       single      1.426    0.020
 858      H14    C14       single      1.099    0.020
 858      C15    C16       single      1.524    0.020
 858      O8     C15       single      1.426    0.020
 858      H15    C15       single      1.099    0.020
 858      C16    C17       single      1.524    0.020
 858      H161   C16       single      1.092    0.020
 858      H162   C16       single      1.092    0.020
 858      C17    C18       single      1.524    0.020
 858      C36    C17       single      1.524    0.020
 858      H17    C17       single      1.099    0.020
 858      C18    C19       single      1.510    0.020
 858      H18    C18       single      1.092    0.020
 858      H182   C18       single      1.092    0.020
 858      C19    C20       double      1.340    0.020
 858      C37    C19       single      1.500    0.020
 858      C20    C21       single      1.510    0.020
 858      H20    C20       single      1.077    0.020
 858      C21    C22       single      1.500    0.020
 858      C38    C21       single      1.524    0.020
 858      H21    C21       single      1.099    0.020
 858      C23    C22       single      1.510    0.020
 858      C22    O9        double      1.220    0.020
 858      C24    C23       single      1.524    0.020
 858      H231   C23       single      1.092    0.020
 858      H232   C23       single      1.092    0.020
 858      C25    C24       single      1.524    0.020
 858      O10    C24       single      1.432    0.020
 858      H24    C24       single      1.099    0.020
 858      C26    C25       single      1.524    0.020
 858      C41    C25       single      1.524    0.020
 858      H25    C25       single      1.099    0.020
 858      C27    C26       single      1.500    0.020
 858      O1     C26       single      1.426    0.020
 858      H26    C26       single      1.099    0.020
 858      C28    C27       double      1.340    0.020
 858      C42    C27       single      1.500    0.020
 858      C29    C28       single      1.510    0.020
 858      H28    C28       single      1.077    0.020
 858      C30    C29       single      1.524    0.020
 858      C29    C34       single      1.524    0.020
 858      H29    C29       single      1.099    0.020
 858      C31    C30       single      1.524    0.020
 858      H301   C30       single      1.092    0.020
 858      H302   C30       single      1.092    0.020
 858      C32    C31       single      1.524    0.020
 858      O11    C31       single      1.426    0.020
 858      H31    C31       single      1.099    0.020
 858      C33    C32       single      1.524    0.020
 858      O12    C32       single      1.426    0.020
 858      H32    C32       single      1.099    0.020
 858      C34    C33       single      1.524    0.020
 858      H331   C33       single      1.092    0.020
 858      H332   C33       single      1.092    0.020
 858      H341   C34       single      1.092    0.020
 858      H342   C34       single      1.092    0.020
 858      H351   C35       single      1.059    0.020
 858      H352   C35       single      1.059    0.020
 858      H353   C35       single      1.059    0.020
 858      H361   C36       single      1.059    0.020
 858      H362   C36       single      1.059    0.020
 858      H363   C36       single      1.059    0.020
 858      H371   C37       single      1.059    0.020
 858      H372   C37       single      1.059    0.020
 858      H373   C37       single      1.059    0.020
 858      C39    C38       single      1.513    0.020
 858      H381   C38       single      1.092    0.020
 858      H382   C38       single      1.092    0.020
 858      H391   C39       single      1.059    0.020
 858      H392   C39       single      1.059    0.020
 858      H393   C39       single      1.059    0.020
 858      H411   C41       single      1.059    0.020
 858      H412   C41       single      1.059    0.020
 858      H413   C41       single      1.059    0.020
 858      H421   C42       single      1.059    0.020
 858      H422   C42       single      1.059    0.020
 858      H423   C42       single      1.059    0.020
 858      C43    O7        single      1.426    0.020
 858      H431   C43       single      1.059    0.020
 858      H432   C43       single      1.059    0.020
 858      H433   C43       single      1.059    0.020
 858      C44    O8        single      1.426    0.020
 858      H441   C44       single      1.059    0.020
 858      H442   C44       single      1.059    0.020
 858      H443   C44       single      1.059    0.020
 858      C45    O11       single      1.426    0.020
 858      H451   C45       single      1.059    0.020
 858      H452   C45       single      1.059    0.020
 858      H453   C45       single      1.059    0.020
 858      C59    C58       double      1.390    0.020
 858      C58    C60       single      1.390    0.020
 858      C58    O12       single      1.370    0.020
 858      C62    C59       single      1.390    0.020
 858      H59    C59       single      1.083    0.020
 858      C60    C61       double      1.390    0.020
 858      H60    C60       single      1.083    0.020
 858      C61    C63       single      1.490    0.020
 858      C61    C64       single      1.440    0.020
 858      C63    C62       double      1.390    0.020
 858      H62    C62       single      1.083    0.020
 858      N65    C63       single      1.337    0.020
 858      C64    C66       double      1.380    0.020
 858      H64    C64       single      1.083    0.020
 858      C66    N65       single      1.337    0.020
 858      C67    N65       single      1.462    0.020
 858      H66    C66       single      1.083    0.020
 858      C68    C67       single      1.513    0.020
 858      H671   C67       single      1.092    0.020
 858      H672   C67       single      1.092    0.020
 858      H681   C68       single      1.059    0.020
 858      H682   C68       single      1.059    0.020
 858      H683   C68       single      1.059    0.020
 858      HO6    O6        single      0.967    0.020
 858      HO10   O10       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
 858      O9     C22    C23     120.500    3.000
 858      O9     C22    C21     120.500    3.000
 858      C23    C22    C21     120.000    3.000
 858      C22    C23    H231    109.470    3.000
 858      C22    C23    H232    109.470    3.000
 858      C22    C23    C24     109.470    3.000
 858      H231   C23    H232    107.900    3.000
 858      H231   C23    C24     109.470    3.000
 858      H232   C23    C24     109.470    3.000
 858      C23    C24    H24     108.340    3.000
 858      C23    C24    O10     109.470    3.000
 858      C23    C24    C25     111.000    3.000
 858      H24    C24    O10     109.470    3.000
 858      H24    C24    C25     108.340    3.000
 858      O10    C24    C25     109.470    3.000
 858      C24    O10    HO10    109.470    3.000
 858      C24    C25    H25     108.340    3.000
 858      C24    C25    C41     111.000    3.000
 858      C24    C25    C26     111.000    3.000
 858      H25    C25    C41     108.340    3.000
 858      H25    C25    C26     108.340    3.000
 858      C41    C25    C26     111.000    3.000
 858      C25    C41    H413    109.470    3.000
 858      C25    C41    H412    109.470    3.000
 858      C25    C41    H411    109.470    3.000
 858      H413   C41    H412    109.470    3.000
 858      H413   C41    H411    109.470    3.000
 858      H412   C41    H411    109.470    3.000
 858      C25    C26    H26     108.340    3.000
 858      C25    C26    O1      109.470    3.000
 858      C25    C26    C27     109.470    3.000
 858      H26    C26    O1      109.470    3.000
 858      H26    C26    C27     108.810    3.000
 858      O1     C26    C27     109.470    3.000
 858      C26    O1     C1      111.800    3.000
 858      C26    C27    C42     120.000    3.000
 858      C26    C27    C28     120.000    3.000
 858      C42    C27    C28     120.000    3.000
 858      C27    C42    H423    109.470    3.000
 858      C27    C42    H422    109.470    3.000
 858      C27    C42    H421    109.470    3.000
 858      H423   C42    H422    109.470    3.000
 858      H423   C42    H421    109.470    3.000
 858      H422   C42    H421    109.470    3.000
 858      C27    C28    H28     120.000    3.000
 858      C27    C28    C29     120.500    3.000
 858      H28    C28    C29     120.000    3.000
 858      C28    C29    H29     108.810    3.000
 858      C28    C29    C30     109.470    3.000
 858      C28    C29    C34     109.470    3.000
 858      H29    C29    C30     108.340    3.000
 858      H29    C29    C34     108.340    3.000
 858      C30    C29    C34     109.470    3.000
 858      C29    C30    H301    109.470    3.000
 858      C29    C30    H302    109.470    3.000
 858      C29    C30    C31     111.000    3.000
 858      H301   C30    H302    107.900    3.000
 858      H301   C30    C31     109.470    3.000
 858      H302   C30    C31     109.470    3.000
 858      C30    C31    H31     108.340    3.000
 858      C30    C31    O11     109.470    3.000
 858      C30    C31    C32     111.000    3.000
 858      H31    C31    O11     109.470    3.000
 858      H31    C31    C32     108.340    3.000
 858      O11    C31    C32     109.470    3.000
 858      C31    O11    C45     111.800    3.000
 858      O11    C45    H453    109.470    3.000
 858      O11    C45    H452    109.470    3.000
 858      O11    C45    H451    109.470    3.000
 858      H453   C45    H452    109.470    3.000
 858      H453   C45    H451    109.470    3.000
 858      H452   C45    H451    109.470    3.000
 858      C31    C32    H32     108.340    3.000
 858      C31    C32    O12     109.470    3.000
 858      C31    C32    C33     111.000    3.000
 858      H32    C32    O12     109.470    3.000
 858      H32    C32    C33     108.340    3.000
 858      O12    C32    C33     109.470    3.000
 858      C32    O12    C58     120.000    3.000
 858      O12    C58    C59     120.000    3.000
 858      O12    C58    C60     120.000    3.000
 858      C59    C58    C60     120.000    3.000
 858      C58    C59    H59     120.000    3.000
 858      C58    C59    C62     120.000    3.000
 858      H59    C59    C62     120.000    3.000
 858      C59    C62    H62     120.000    3.000
 858      C59    C62    C63     120.000    3.000
 858      H62    C62    C63     120.000    3.000
 858      C62    C63    N65     132.000    3.000
 858      C62    C63    C61     120.000    3.000
 858      N65    C63    C61     108.000    3.000
 858      C63    N65    C67     126.000    3.000
 858      C63    N65    C66     108.000    3.000
 858      C67    N65    C66     126.000    3.000
 858      N65    C67    H671    109.500    3.000
 858      N65    C67    H672    109.500    3.000
 858      N65    C67    C68     109.500    3.000
 858      H671   C67    H672    107.900    3.000
 858      H671   C67    C68     109.470    3.000
 858      H672   C67    C68     109.470    3.000
 858      C67    C68    H683    109.470    3.000
 858      C67    C68    H682    109.470    3.000
 858      C67    C68    H681    109.470    3.000
 858      H683   C68    H682    109.470    3.000
 858      H683   C68    H681    109.470    3.000
 858      H682   C68    H681    109.470    3.000
 858      N65    C66    H66     126.000    3.000
 858      N65    C66    C64     108.000    3.000
 858      H66    C66    C64     126.000    3.000
 858      C66    C64    H64     126.000    3.000
 858      C66    C64    C61     108.000    3.000
 858      H64    C64    C61     108.000    3.000
 858      C63    C61    C60     120.000    3.000
 858      C63    C61    C64     120.000    3.000
 858      C60    C61    C64     126.000    3.000
 858      C61    C60    H60     120.000    3.000
 858      C61    C60    C58     120.000    3.000
 858      H60    C60    C58     120.000    3.000
 858      C32    C33    H331    109.470    3.000
 858      C32    C33    H332    109.470    3.000
 858      C32    C33    C34     111.000    3.000
 858      H331   C33    H332    107.900    3.000
 858      H331   C33    C34     109.470    3.000
 858      H332   C33    C34     109.470    3.000
 858      C33    C34    H342    109.470    3.000
 858      C33    C34    H341    109.470    3.000
 858      C33    C34    C29     111.000    3.000
 858      H342   C34    H341    107.900    3.000
 858      H342   C34    C29     109.470    3.000
 858      H341   C34    C29     109.470    3.000
 858      C22    C21    H21     108.810    3.000
 858      C22    C21    C38     109.470    3.000
 858      C22    C21    C20     109.470    3.000
 858      H21    C21    C38     108.340    3.000
 858      H21    C21    C20     108.810    3.000
 858      C38    C21    C20     109.470    3.000
 858      C21    C38    H381    109.470    3.000
 858      C21    C38    H382    109.470    3.000
 858      C21    C38    C39     111.000    3.000
 858      H381   C38    H382    107.900    3.000
 858      H381   C38    C39     109.470    3.000
 858      H382   C38    C39     109.470    3.000
 858      C38    C39    H393    109.470    3.000
 858      C38    C39    H392    109.470    3.000
 858      C38    C39    H391    109.470    3.000
 858      H393   C39    H392    109.470    3.000
 858      H393   C39    H391    109.470    3.000
 858      H392   C39    H391    109.470    3.000
 858      C21    C20    H20     120.000    3.000
 858      C21    C20    C19     120.500    3.000
 858      H20    C20    C19     120.000    3.000
 858      C20    C19    C37     120.000    3.000
 858      C20    C19    C18     120.000    3.000
 858      C37    C19    C18     120.000    3.000
 858      C19    C37    H373    109.470    3.000
 858      C19    C37    H372    109.470    3.000
 858      C19    C37    H371    109.470    3.000
 858      H373   C37    H372    109.470    3.000
 858      H373   C37    H371    109.470    3.000
 858      H372   C37    H371    109.470    3.000
 858      C19    C18    H18     109.470    3.000
 858      C19    C18    H182    109.470    3.000
 858      C19    C18    C17     109.470    3.000
 858      H18    C18    H182    107.900    3.000
 858      H18    C18    C17     109.470    3.000
 858      H182   C18    C17     109.470    3.000
 858      C18    C17    H17     108.340    3.000
 858      C18    C17    C36     111.000    3.000
 858      C18    C17    C16     109.470    3.000
 858      H17    C17    C36     108.340    3.000
 858      H17    C17    C16     108.340    3.000
 858      C36    C17    C16     111.000    3.000
 858      C17    C36    H363    109.470    3.000
 858      C17    C36    H362    109.470    3.000
 858      C17    C36    H361    109.470    3.000
 858      H363   C36    H362    109.470    3.000
 858      H363   C36    H361    109.470    3.000
 858      H362   C36    H361    109.470    3.000
 858      C17    C16    H161    109.470    3.000
 858      C17    C16    H162    109.470    3.000
 858      C17    C16    C15     111.000    3.000
 858      H161   C16    H162    107.900    3.000
 858      H161   C16    C15     109.470    3.000
 858      H162   C16    C15     109.470    3.000
 858      C16    C15    H15     108.340    3.000
 858      C16    C15    O8      109.470    3.000
 858      C16    C15    C14     111.000    3.000
 858      H15    C15    O8      109.470    3.000
 858      H15    C15    C14     108.340    3.000
 858      O8     C15    C14     109.470    3.000
 858      C15    O8     C44     111.800    3.000
 858      O8     C44    H443    109.470    3.000
 858      O8     C44    H442    109.470    3.000
 858      O8     C44    H441    109.470    3.000
 858      H443   C44    H442    109.470    3.000
 858      H443   C44    H441    109.470    3.000
 858      H442   C44    H441    109.470    3.000
 858      C15    C14    H14     108.340    3.000
 858      C15    C14    O5      109.470    3.000
 858      C15    C14    C13     111.000    3.000
 858      H14    C14    O5      109.470    3.000
 858      H14    C14    C13     108.340    3.000
 858      O5     C14    C13     109.470    3.000
 858      C14    O5     C10     111.800    3.000
 858      C14    C13    H13     108.340    3.000
 858      C14    C13    O7      109.470    3.000
 858      C14    C13    C12     111.000    3.000
 858      H13    C13    O7      109.470    3.000
 858      H13    C13    C12     108.340    3.000
 858      O7     C13    C12     109.470    3.000
 858      C13    O7     C43     111.800    3.000
 858      O7     C43    H433    109.470    3.000
 858      O7     C43    H432    109.470    3.000
 858      O7     C43    H431    109.470    3.000
 858      H433   C43    H432    109.470    3.000
 858      H433   C43    H431    109.470    3.000
 858      H432   C43    H431    109.470    3.000
 858      C13    C12    H121    109.470    3.000
 858      C13    C12    H122    109.470    3.000
 858      C13    C12    C11     111.000    3.000
 858      H121   C12    H122    107.900    3.000
 858      H121   C12    C11     109.470    3.000
 858      H122   C12    C11     109.470    3.000
 858      C12    C11    H11     108.340    3.000
 858      C12    C11    C35     111.000    3.000
 858      C12    C11    C10     111.000    3.000
 858      H11    C11    C35     108.340    3.000
 858      H11    C11    C10     108.340    3.000
 858      C35    C11    C10     111.000    3.000
 858      C11    C35    H353    109.470    3.000
 858      C11    C35    H352    109.470    3.000
 858      C11    C35    H351    109.470    3.000
 858      H353   C35    H352    109.470    3.000
 858      H353   C35    H351    109.470    3.000
 858      H352   C35    H351    109.470    3.000
 858      C11    C10    O6      109.470    3.000
 858      C11    C10    C9      109.470    3.000
 858      C11    C10    O5      109.470    3.000
 858      O6     C10    C9      109.470    3.000
 858      O6     C10    O5      109.470    3.000
 858      C9     C10    O5      109.470    3.000
 858      C10    O6     HO6     109.470    3.000
 858      C10    C9     O4      120.500    3.000
 858      C10    C9     C8      120.000    3.000
 858      O4     C9     C8      120.500    3.000
 858      C9     C8     O3      120.500    3.000
 858      C9     C8     N7      116.500    3.000
 858      O3     C8     N7      123.000    3.000
 858      C8     N7     C6      127.000    3.000
 858      C8     N7     C2      121.000    3.000
 858      C6     N7     C2      112.000    3.000
 858      N7     C6     H6_1    109.470    3.000
 858      N7     C6     H6_2    109.470    3.000
 858      N7     C6     C5      105.000    3.000
 858      H6_1   C6     H6_2    107.900    3.000
 858      H6_1   C6     C5      109.470    3.000
 858      H6_2   C6     C5      109.470    3.000
 858      C6     C5     H5_1    109.470    3.000
 858      C6     C5     H5_2    109.470    3.000
 858      C6     C5     C4      111.000    3.000
 858      H5_1   C5     H5_2    107.900    3.000
 858      H5_1   C5     C4      109.470    3.000
 858      H5_2   C5     C4      109.470    3.000
 858      C5     C4     H4_1    109.470    3.000
 858      C5     C4     H4_2    109.470    3.000
 858      C5     C4     C3      111.000    3.000
 858      H4_1   C4     H4_2    107.900    3.000
 858      H4_1   C4     C3      109.470    3.000
 858      H4_2   C4     C3      109.470    3.000
 858      C4     C3     H3_1    109.470    3.000
 858      C4     C3     H3_2    109.470    3.000
 858      C4     C3     C2      111.000    3.000
 858      H3_1   C3     H3_2    107.900    3.000
 858      H3_1   C3     C2      109.470    3.000
 858      H3_2   C3     C2      109.470    3.000
 858      C3     C2     H2      108.340    3.000
 858      C3     C2     C1      109.470    3.000
 858      C3     C2     N7      105.000    3.000
 858      H2     C2     C1      108.810    3.000
 858      H2     C2     N7      109.470    3.000
 858      C1     C2     N7      111.600    3.000
 858      C2     C1     O2      120.500    3.000
 858      C2     C1     O1      120.000    3.000
 858      O2     C1     O1      119.000    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
 858      var_1    O9     C22    C23    C24       23.900   20.000   3
 858      var_2    C22    C23    C24    C25       60.901   20.000   3
 858      var_3    C23    C24    O10    HO10      57.116   20.000   1
 858      var_4    C23    C24    C25    C26     -179.471   20.000   3
 858      var_5    C24    C25    C41    H411     -58.359   20.000   3
 858      var_6    C24    C25    C26    C27       65.626   20.000   3
 858      var_7    C25    C26    O1     C1       124.016   20.000   1
 858      var_8    C25    C26    C27    C28     -119.674   20.000   3
 858      var_9    C26    C27    C42    H421    -174.337   20.000   1
 858      CONST_1  C26    C27    C28    C29     -172.233    0.000   0
 858      var_10   C27    C28    C29    C30      126.800   20.000   1
 858      var_11   C28    C29    C34    C33      180.000   20.000   3
 858      var_12   C28    C29    C30    C31      180.000   20.000   3
 858      var_13   C29    C30    C31    C32      -60.000   20.000   3
 858      var_14   C30    C31    O11    C45      -90.000   20.000   1
 858      var_15   C31    O11    C45    H451     180.000   20.000   1
 858      var_16   C30    C31    C32    C33       60.000   20.000   3
 858      var_17   C31    C32    O12    C58      154.615   20.000   1
 858      var_18   C32    O12    C58    C59       95.178   20.000   1
 858      CONST_2  O12    C58    C60    C61      180.000    0.000   0
 858      CONST_3  O12    C58    C59    C62      180.000    0.000   0
 858      CONST_4  C58    C59    C62    C63        0.000    0.000   0
 858      CONST_5  C59    C62    C63    C61        0.000    0.000   0
 858      CONST_6  C62    C63    N65    C66      180.000    0.000   0
 858      var_19   C63    N65    C67    C68      -89.992   20.000   1
 858      var_20   N65    C67    C68    H681     180.000   20.000   3
 858      CONST_7  C63    N65    C66    C64        0.000    0.000   0
 858      CONST_8  N65    C66    C64    C61        0.000    0.000   0
 858      CONST_9  C62    C63    C61    C60        0.000    0.000   0
 858      CONST_10 C63    C61    C64    C66        0.000    0.000   0
 858      CONST_11 C63    C61    C60    C58        0.000    0.000   0
 858      var_21   C31    C32    C33    C34      -60.000   20.000   3
 858      var_22   C32    C33    C34    C29       60.000   20.000   3
 858      var_23   O9     C22    C21    C20     -124.843   20.000   3
 858      var_24   C22    C21    C38    C39       68.310   20.000   3
 858      var_25   C21    C38    C39    H391     174.758   20.000   3
 858      var_26   C22    C21    C20    C19      176.262   20.000   1
 858      CONST_12 C21    C20    C19    C18     -179.443    0.000   0
 858      var_27   C20    C19    C37    H371       5.451   20.000   1
 858      var_28   C20    C19    C18    C17       79.436   20.000   3
 858      var_29   C19    C18    C17    C16     -140.506   20.000   3
 858      var_30   C18    C17    C36    H361      59.994   20.000   3
 858      var_31   C18    C17    C16    C15     -149.461   20.000   3
 858      var_32   C17    C16    C15    C14     -161.844   20.000   3
 858      var_33   C16    C15    O8     C44      115.344   20.000   1
 858      var_34   C15    O8     C44    H441    -174.969   20.000   1
 858      var_35   C16    C15    C14    C13     -170.809   20.000   3
 858      var_36   C15    C14    O5     C10      150.000   20.000   1
 858      var_37   C15    C14    C13    C12     -120.000   20.000   3
 858      var_38   C14    C13    O7     C43     -144.736   20.000   1
 858      var_39   C13    O7     C43    H431     179.980   20.000   1
 858      var_40   C14    C13    C12    C11      -60.000   20.000   3
 858      var_41   C13    C12    C11    C10       60.000   20.000   3
 858      var_42   C12    C11    C35    H351     -55.392   20.000   3
 858      var_43   C12    C11    C10    C9        90.000   20.000   1
 858      var_44   C11    C10    O5     C14      -30.000   20.000   1
 858      var_45   C11    C10    O6     HO6     -174.828   20.000   1
 858      var_46   C11    C10    C9     C8       147.885   20.000   1
 858      var_47   C10    C9     C8     N7      -154.866   20.000   1
 858      CONST_13 C9     C8     N7     C6         0.000    0.000   0
 858      var_48   C8     N7     C6     C5       120.000   20.000   1
 858      var_49   N7     C6     C5     C4        60.000   20.000   3
 858      var_50   C6     C5     C4     C3       -60.000   20.000   3
 858      var_51   C5     C4     C3     C2        60.000   20.000   3
 858      var_52   C4     C3     C2     C1       180.000   20.000   3
 858      var_53   C3     C2     N7     C8      -120.000   20.000   3
 858      var_54   C3     C2     C1     O2        36.265   20.000   3
 858      var_55   C2     C1     O1     C26      155.927   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
 858      chir_01  C2     C1     C3     N7        positiv
 858      chir_02  C10    C9     C11    O5        negativ
 858      chir_03  C11    C10    C12    C35       negativ
 858      chir_04  C13    C12    C14    O7        negativ
 858      chir_05  C14    C13    C15    O5        negativ
 858      chir_06  C15    C14    C16    O8        positiv
 858      chir_07  C17    C16    C18    C36       positiv
 858      chir_08  C21    C20    C22    C38       positiv
 858      chir_09  C24    C23    C25    O10       negativ
 858      chir_10  C25    C24    C26    C41       positiv
 858      chir_11  C26    C25    C27    O1        negativ
 858      chir_12  C29    C28    C30    C34       negativ
 858      chir_13  C31    C30    C32    O11       positiv
 858      chir_14  C32    C31    C33    O12       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
 858      plan-1    C1        0.020
 858      plan-1    C2        0.020
 858      plan-1    O1        0.020
 858      plan-1    O2        0.020
 858      plan-2    C8        0.020
 858      plan-2    C9        0.020
 858      plan-2    N7        0.020
 858      plan-2    O3        0.020
 858      plan-3    C9        0.020
 858      plan-3    C8        0.020
 858      plan-3    C10       0.020
 858      plan-3    O4        0.020
 858      plan-4    C19       0.020
 858      plan-4    C18       0.020
 858      plan-4    C20       0.020
 858      plan-4    C37       0.020
 858      plan-4    C21       0.020
 858      plan-4    H20       0.020
 858      plan-5    C22       0.020
 858      plan-5    C21       0.020
 858      plan-5    C23       0.020
 858      plan-5    O9        0.020
 858      plan-6    C27       0.020
 858      plan-6    C26       0.020
 858      plan-6    C28       0.020
 858      plan-6    C42       0.020
 858      plan-6    C29       0.020
 858      plan-6    H28       0.020
 858      plan-7    C58       0.020
 858      plan-7    C59       0.020
 858      plan-7    C60       0.020
 858      plan-7    O12       0.020
 858      plan-7    C62       0.020
 858      plan-7    H59       0.020
 858      plan-7    C61       0.020
 858      plan-7    H60       0.020
 858      plan-7    C63       0.020
 858      plan-7    C64       0.020
 858      plan-7    N65       0.020
 858      plan-7    C66       0.020
 858      plan-7    H62       0.020
 858      plan-7    H64       0.020
 858      plan-7    C67       0.020
 858      plan-7    H66       0.020
 858      plan-8    N7        0.020
 858      plan-8    C2        0.020
 858      plan-8    C6        0.020
 858      plan-8    C8        0.020
