#
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
818      818 '18-HYDROXYASCOMYCIN                 ' non-polymer       126  57 .
#
data_comp_818
#
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
 818           O9     O    O         0.000      0.000    0.000    0.000
 818           C22    C    C         0.000      0.833    0.881   -0.174
 818           C23    C    CH2       0.000      2.264    0.458   -0.321
 818           H231   H    H         0.000      2.725    0.417    0.669
 818           H232   H    H         0.000      2.789    1.192   -0.935
 818           C24    C    CH1       0.000      2.349   -0.900   -0.973
 818           H24    H    H         0.000      1.860   -1.639   -0.322
 818           O10    O    OH1       0.000      3.739   -1.240   -1.101
 818           HO10   H    H         0.000      4.157   -1.230   -0.228
 818           C25    C    CH1       0.000      1.692   -0.937   -2.336
 818           H25    H    H         0.000      0.632   -0.663   -2.239
 818           C41    C    CH3       0.000      2.368    0.001   -3.324
 818           H413   H    H         0.000      3.381   -0.283   -3.443
 818           H412   H    H         0.000      1.873   -0.055   -4.258
 818           H411   H    H         0.000      2.320    0.993   -2.958
 818           C26    C    CH1       0.000      1.803   -2.323   -2.950
 818           H26    H    H         0.000      2.860   -2.624   -2.914
 818           O1     O    O2        0.000      1.420   -2.252   -4.308
 818           C27    C    C         0.000      1.012   -3.329   -2.167
 818           C42    C    CH3       0.000     -0.451   -3.159   -1.926
 818           H423   H    H         0.000     -0.626   -2.213   -1.485
 818           H422   H    H         0.000     -0.968   -3.222   -2.847
 818           H421   H    H         0.000     -0.790   -3.921   -1.275
 818           C28    C    C1        0.000      1.726   -4.358   -1.695
 818           H28    H    H         0.000      2.783   -4.396   -1.897
 818           C29    C    CH1       0.000      1.100   -5.456   -0.896
 818           H29    H    H         0.000      0.012   -5.317   -0.957
 818           C30    C    CH2       0.000      1.417   -6.793   -1.562
 818           H301   H    H         0.000      2.495   -6.961   -1.513
 818           H302   H    H         0.000      1.104   -6.746   -2.607
 818           C31    C    CH1       0.000      0.688   -7.943   -0.861
 818           H31    H    H         0.000     -0.397   -7.810   -0.977
 818           O11    O    O2        0.000      1.072   -9.177   -1.441
 818           C45    C    CH3       0.000      0.061  -10.183   -1.424
 818           H453   H    H         0.000     -0.216  -10.388   -0.423
 818           H452   H    H         0.000     -0.785   -9.842   -1.962
 818           H451   H    H         0.000      0.435  -11.065   -1.875
 818           C32    C    CH1       0.000      1.037   -7.965    0.625
 818           H32    H    H         0.000      2.111   -8.169    0.743
 818           O12    O    OH1       0.000      0.287   -8.950    1.340
 818           HO12   H    H         0.000      0.538   -8.931    2.274
 818           C33    C    CH2       0.000      0.711   -6.617    1.240
 818           H331   H    H         0.000      0.997   -6.645    2.294
 818           H332   H    H         0.000     -0.366   -6.457    1.161
 818           C34    C    CH2       0.000      1.453   -5.472    0.537
 818           H342   H    H         0.000      2.530   -5.618    0.646
 818           H341   H    H         0.000      1.168   -4.522    0.994
 818           C21    C    CH1       0.000      0.446    2.322   -0.111
 818           H21    H    H         0.000      0.768    2.747    0.850
 818           C38    C    CH2       0.000     -1.055    2.353   -0.198
 818           H381   H    H         0.000     -1.353    1.707   -1.026
 818           H382   H    H         0.000     -1.353    3.381   -0.415
 818           C39    C    CH3       0.000     -1.727    1.892    1.067
 818           H393   H    H         0.000     -1.512    0.868    1.225
 818           H392   H    H         0.000     -1.365    2.461    1.883
 818           H391   H    H         0.000     -2.773    2.026    0.978
 818           C20    C    C1        0.000      1.061    3.080   -1.219
 818           H20    H    H         0.000      1.716    2.534   -1.877
 818           C19    C    C         0.000      0.886    4.362   -1.483
 818           C37    C    CH3       0.000      0.014    5.216   -0.633
 818           H373   H    H         0.000      0.565    6.055   -0.298
 818           H372   H    H         0.000     -0.818    5.541   -1.200
 818           H371   H    H         0.000     -0.321    4.655    0.200
 818           C18    C    CH1       0.000      1.582    4.974   -2.668
 818           H18    H    H         0.000      1.550    6.064   -2.533
 818           O13    O    OH1       0.000      2.964    4.596   -2.709
 818           HO13   H    H         0.000      3.404    4.898   -1.903
 818           C17    C    CH1       0.000      0.822    4.659   -3.963
 818           H17    H    H         0.000      0.201    5.535   -4.196
 818           C36    C    CH3       0.000     -0.110    3.481   -3.794
 818           H363   H    H         0.000     -0.613    3.298   -4.707
 818           H362   H    H         0.000      0.451    2.627   -3.521
 818           H361   H    H         0.000     -0.816    3.699   -3.037
 818           C16    C    CH2       0.000      1.738    4.430   -5.149
 818           H161   H    H         0.000      2.063    3.388   -5.113
 818           H162   H    H         0.000      2.603    5.085   -5.024
 818           C15    C    CH1       0.000      1.076    4.711   -6.491
 818           H15    H    H         0.000      1.085    5.799   -6.648
 818           O8     O    O2        0.000     -0.267    4.286   -6.507
 818           C44    C    CH3       0.000     -1.294    5.260   -6.569
 818           H443   H    H         0.000     -1.173    5.949   -5.775
 818           H442   H    H         0.000     -1.236    5.771   -7.494
 818           H441   H    H         0.000     -2.235    4.783   -6.486
 818           C14    C    CH1       0.000      1.847    4.065   -7.650
 818           H14    H    H         0.000      2.897    4.380   -7.571
 818           O5     O    O2        0.000      1.813    2.645   -7.561
 818           C13    C    CH1       0.000      1.315    4.563   -8.978
 818           H13    H    H         0.000      0.542    5.321   -8.789
 818           O7     O    O2        0.000      2.380    5.164   -9.683
 818           C43    C    CH3       0.000      2.051    6.268  -10.507
 818           H433   H    H         0.000      1.353    5.962  -11.241
 818           H432   H    H         0.000      1.627    7.035   -9.913
 818           H431   H    H         0.000      2.927    6.628  -10.978
 818           C12    C    CH2       0.000      0.705    3.433   -9.774
 818           H121   H    H         0.000      0.454    3.810  -10.767
 818           H122   H    H         0.000     -0.206    3.109   -9.267
 818           C11    C    CH1       0.000      1.655    2.265   -9.902
 818           H11    H    H         0.000      1.174    1.498  -10.525
 818           C35    C    CH3       0.000      2.954    2.677  -10.575
 818           H353   H    H         0.000      3.465    3.371   -9.961
 818           H352   H    H         0.000      3.561    1.822  -10.722
 818           H351   H    H         0.000      2.740    3.123  -11.511
 818           C10    C    CT        0.000      1.959    1.653   -8.549
 818           O6     O    OH1       0.000      3.297    1.155   -8.444
 818           HO6    H    H         0.000      3.408    0.708   -7.593
 818           C9     C    C         0.000      0.997    0.517   -8.279
 818           O4     O    O         0.000     -0.141    0.608   -8.697
 818           C8     C    C         0.000      1.354   -0.616   -7.450
 818           O3     O    O         0.000      2.202   -0.443   -6.608
 818           N7     N    N         0.000      0.781   -1.796   -7.581
 818           C6     C    CH2       0.000     -0.242   -2.126   -8.569
 818           H6_1   H    H         0.000     -0.504   -1.246   -9.160
 818           H6_2   H    H         0.000     -1.138   -2.515   -8.080
 818           C5     C    CH2       0.000      0.342   -3.190   -9.475
 818           H5_1   H    H         0.000      1.252   -2.812   -9.945
 818           H5_2   H    H         0.000     -0.383   -3.453  -10.247
 818           C4     C    CH2       0.000      0.669   -4.412   -8.652
 818           H4_1   H    H         0.000      1.140   -5.154   -9.301
 818           H4_2   H    H         0.000     -0.260   -4.821   -8.249
 818           C3     C    CH2       0.000      1.610   -4.064   -7.511
 818           H3_1   H    H         0.000      2.587   -3.823   -7.934
 818           H3_2   H    H         0.000      1.701   -4.939   -6.864
 818           C2     C    CH1       0.000      1.106   -2.894   -6.708
 818           H2     H    H         0.000      0.144   -3.224   -6.289
 818           C1     C    C         0.000      2.006   -2.632   -5.491
 818           O2     O    O         0.000      3.221   -2.698   -5.440
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
 818      O9     n/a    C22    START
 818      C22    O9     C21    .
 818      C23    C22    C24    .
 818      H231   C23    .      .
 818      H232   C23    .      .
 818      C24    C23    C25    .
 818      H24    C24    .      .
 818      O10    C24    HO10   .
 818      HO10   O10    .      .
 818      C25    C24    C26    .
 818      H25    C25    .      .
 818      C41    C25    H411   .
 818      H413   C41    .      .
 818      H412   C41    .      .
 818      H411   C41    .      .
 818      C26    C25    C27    .
 818      H26    C26    .      .
 818      O1     C26    .      .
 818      C27    C26    C28    .
 818      C42    C27    H421   .
 818      H423   C42    .      .
 818      H422   C42    .      .
 818      H421   C42    .      .
 818      C28    C27    C29    .
 818      H28    C28    .      .
 818      C29    C28    C30    .
 818      H29    C29    .      .
 818      C30    C29    C31    .
 818      H301   C30    .      .
 818      H302   C30    .      .
 818      C31    C30    C32    .
 818      H31    C31    .      .
 818      O11    C31    C45    .
 818      C45    O11    H451   .
 818      H453   C45    .      .
 818      H452   C45    .      .
 818      H451   C45    .      .
 818      C32    C31    C33    .
 818      H32    C32    .      .
 818      O12    C32    HO12   .
 818      HO12   O12    .      .
 818      C33    C32    C34    .
 818      H331   C33    .      .
 818      H332   C33    .      .
 818      C34    C33    H341   .
 818      H342   C34    .      .
 818      H341   C34    .      .
 818      C21    C22    C20    .
 818      H21    C21    .      .
 818      C38    C21    C39    .
 818      H381   C38    .      .
 818      H382   C38    .      .
 818      C39    C38    H391   .
 818      H393   C39    .      .
 818      H392   C39    .      .
 818      H391   C39    .      .
 818      C20    C21    C19    .
 818      H20    C20    .      .
 818      C19    C20    C18    .
 818      C37    C19    H371   .
 818      H373   C37    .      .
 818      H372   C37    .      .
 818      H371   C37    .      .
 818      C18    C19    C17    .
 818      H18    C18    .      .
 818      O13    C18    HO13   .
 818      HO13   O13    .      .
 818      C17    C18    C16    .
 818      H17    C17    .      .
 818      C36    C17    H361   .
 818      H363   C36    .      .
 818      H362   C36    .      .
 818      H361   C36    .      .
 818      C16    C17    C15    .
 818      H161   C16    .      .
 818      H162   C16    .      .
 818      C15    C16    C14    .
 818      H15    C15    .      .
 818      O8     C15    C44    .
 818      C44    O8     H441   .
 818      H443   C44    .      .
 818      H442   C44    .      .
 818      H441   C44    .      .
 818      C14    C15    C13    .
 818      H14    C14    .      .
 818      O5     C14    .      .
 818      C13    C14    C12    .
 818      H13    C13    .      .
 818      O7     C13    C43    .
 818      C43    O7     H431   .
 818      H433   C43    .      .
 818      H432   C43    .      .
 818      H431   C43    .      .
 818      C12    C13    C11    .
 818      H121   C12    .      .
 818      H122   C12    .      .
 818      C11    C12    C10    .
 818      H11    C11    .      .
 818      C35    C11    H351   .
 818      H353   C35    .      .
 818      H352   C35    .      .
 818      H351   C35    .      .
 818      C10    C11    C9     .
 818      O6     C10    HO6    .
 818      HO6    O6     .      .
 818      C9     C10    C8     .
 818      O4     C9     .      .
 818      C8     C9     N7     .
 818      O3     C8     .      .
 818      N7     C8     C6     .
 818      C6     N7     C5     .
 818      H6_1   C6     .      .
 818      H6_2   C6     .      .
 818      C5     C6     C4     .
 818      H5_1   C5     .      .
 818      H5_2   C5     .      .
 818      C4     C5     C3     .
 818      H4_1   C4     .      .
 818      H4_2   C4     .      .
 818      C3     C4     C2     .
 818      H3_1   C3     .      .
 818      H3_2   C3     .      .
 818      C2     C3     C1     .
 818      H2     C2     .      .
 818      C1     C2     O2     .
 818      O2     C1     .      END
 818      C1     O1     .    ADD
 818      C2     N7     .    ADD
 818      C10    O5     .    ADD
 818      C29    C34    .    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
 818      C1     C2        single      1.500    0.020
 818      C1     O1        single      1.454    0.020
 818      O2     C1        double      1.220    0.020
 818      C2     C3        single      1.524    0.020
 818      C2     N7        single      1.455    0.020
 818      H2     C2        single      1.099    0.020
 818      C3     C4        single      1.524    0.020
 818      H3_1   C3        single      1.092    0.020
 818      H3_2   C3        single      1.092    0.020
 818      C4     C5        single      1.524    0.020
 818      H4_1   C4        single      1.092    0.020
 818      H4_2   C4        single      1.092    0.020
 818      C5     C6        single      1.524    0.020
 818      H5_1   C5        single      1.092    0.020
 818      H5_2   C5        single      1.092    0.020
 818      C6     N7        single      1.455    0.020
 818      H6_1   C6        single      1.092    0.020
 818      H6_2   C6        single      1.092    0.020
 818      C8     C9        single      1.460    0.020
 818      N7     C8        single      1.330    0.020
 818      O3     C8        double      1.220    0.020
 818      C9     C10       single      1.507    0.020
 818      O4     C9        double      1.220    0.020
 818      C10    C11       single      1.524    0.020
 818      C10    O5        single      1.426    0.020
 818      O6     C10       single      1.432    0.020
 818      C11    C12       single      1.524    0.020
 818      C35    C11       single      1.524    0.020
 818      H11    C11       single      1.099    0.020
 818      C12    C13       single      1.524    0.020
 818      H121   C12       single      1.092    0.020
 818      H122   C12       single      1.092    0.020
 818      C13    C14       single      1.524    0.020
 818      O7     C13       single      1.426    0.020
 818      H13    C13       single      1.099    0.020
 818      C14    C15       single      1.524    0.020
 818      O5     C14       single      1.426    0.020
 818      H14    C14       single      1.099    0.020
 818      C15    C16       single      1.524    0.020
 818      O8     C15       single      1.426    0.020
 818      H15    C15       single      1.099    0.020
 818      C16    C17       single      1.524    0.020
 818      H161   C16       single      1.092    0.020
 818      H162   C16       single      1.092    0.020
 818      C17    C18       single      1.524    0.020
 818      C36    C17       single      1.524    0.020
 818      H17    C17       single      1.099    0.020
 818      C18    C19       single      1.500    0.020
 818      O13    C18       single      1.432    0.020
 818      H18    C18       single      1.099    0.020
 818      C19    C20       double      1.340    0.020
 818      C37    C19       single      1.500    0.020
 818      C20    C21       single      1.510    0.020
 818      H20    C20       single      1.077    0.020
 818      C21    C22       single      1.500    0.020
 818      C38    C21       single      1.524    0.020
 818      H21    C21       single      1.099    0.020
 818      C23    C22       single      1.510    0.020
 818      C22    O9        double      1.220    0.020
 818      C24    C23       single      1.524    0.020
 818      H231   C23       single      1.092    0.020
 818      H232   C23       single      1.092    0.020
 818      C25    C24       single      1.524    0.020
 818      O10    C24       single      1.432    0.020
 818      H24    C24       single      1.099    0.020
 818      C26    C25       single      1.524    0.020
 818      C41    C25       single      1.524    0.020
 818      H25    C25       single      1.099    0.020
 818      C27    C26       single      1.500    0.020
 818      O1     C26       single      1.426    0.020
 818      H26    C26       single      1.099    0.020
 818      C28    C27       double      1.340    0.020
 818      C42    C27       single      1.500    0.020
 818      C29    C28       single      1.510    0.020
 818      H28    C28       single      1.077    0.020
 818      C30    C29       single      1.524    0.020
 818      C29    C34       single      1.524    0.020
 818      H29    C29       single      1.099    0.020
 818      C31    C30       single      1.524    0.020
 818      H301   C30       single      1.092    0.020
 818      H302   C30       single      1.092    0.020
 818      C32    C31       single      1.524    0.020
 818      O11    C31       single      1.426    0.020
 818      H31    C31       single      1.099    0.020
 818      C33    C32       single      1.524    0.020
 818      O12    C32       single      1.432    0.020
 818      H32    C32       single      1.099    0.020
 818      C34    C33       single      1.524    0.020
 818      H331   C33       single      1.092    0.020
 818      H332   C33       single      1.092    0.020
 818      H341   C34       single      1.092    0.020
 818      H342   C34       single      1.092    0.020
 818      H351   C35       single      1.059    0.020
 818      H352   C35       single      1.059    0.020
 818      H353   C35       single      1.059    0.020
 818      H361   C36       single      1.059    0.020
 818      H362   C36       single      1.059    0.020
 818      H363   C36       single      1.059    0.020
 818      H371   C37       single      1.059    0.020
 818      H372   C37       single      1.059    0.020
 818      H373   C37       single      1.059    0.020
 818      C39    C38       single      1.513    0.020
 818      H381   C38       single      1.092    0.020
 818      H382   C38       single      1.092    0.020
 818      H391   C39       single      1.059    0.020
 818      H392   C39       single      1.059    0.020
 818      H393   C39       single      1.059    0.020
 818      H411   C41       single      1.059    0.020
 818      H412   C41       single      1.059    0.020
 818      H413   C41       single      1.059    0.020
 818      H421   C42       single      1.059    0.020
 818      H422   C42       single      1.059    0.020
 818      H423   C42       single      1.059    0.020
 818      C43    O7        single      1.426    0.020
 818      H431   C43       single      1.059    0.020
 818      H432   C43       single      1.059    0.020
 818      H433   C43       single      1.059    0.020
 818      C44    O8        single      1.426    0.020
 818      H441   C44       single      1.059    0.020
 818      H442   C44       single      1.059    0.020
 818      H443   C44       single      1.059    0.020
 818      C45    O11       single      1.426    0.020
 818      H451   C45       single      1.059    0.020
 818      H452   C45       single      1.059    0.020
 818      H453   C45       single      1.059    0.020
 818      HO6    O6        single      0.967    0.020
 818      HO10   O10       single      0.967    0.020
 818      HO12   O12       single      0.967    0.020
 818      HO13   O13       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
 818      O9     C22    C23     120.500    3.000
 818      O9     C22    C21     120.500    3.000
 818      C23    C22    C21     120.000    3.000
 818      C22    C23    H231    109.470    3.000
 818      C22    C23    H232    109.470    3.000
 818      C22    C23    C24     109.470    3.000
 818      H231   C23    H232    107.900    3.000
 818      H231   C23    C24     109.470    3.000
 818      H232   C23    C24     109.470    3.000
 818      C23    C24    H24     108.340    3.000
 818      C23    C24    O10     109.470    3.000
 818      C23    C24    C25     111.000    3.000
 818      H24    C24    O10     109.470    3.000
 818      H24    C24    C25     108.340    3.000
 818      O10    C24    C25     109.470    3.000
 818      C24    O10    HO10    109.470    3.000
 818      C24    C25    H25     108.340    3.000
 818      C24    C25    C41     111.000    3.000
 818      C24    C25    C26     111.000    3.000
 818      H25    C25    C41     108.340    3.000
 818      H25    C25    C26     108.340    3.000
 818      C41    C25    C26     111.000    3.000
 818      C25    C41    H413    109.470    3.000
 818      C25    C41    H412    109.470    3.000
 818      C25    C41    H411    109.470    3.000
 818      H413   C41    H412    109.470    3.000
 818      H413   C41    H411    109.470    3.000
 818      H412   C41    H411    109.470    3.000
 818      C25    C26    H26     108.340    3.000
 818      C25    C26    O1      109.470    3.000
 818      C25    C26    C27     109.470    3.000
 818      H26    C26    O1      109.470    3.000
 818      H26    C26    C27     108.810    3.000
 818      O1     C26    C27     109.470    3.000
 818      C26    O1     C1      111.800    3.000
 818      C26    C27    C42     120.000    3.000
 818      C26    C27    C28     120.000    3.000
 818      C42    C27    C28     120.000    3.000
 818      C27    C42    H423    109.470    3.000
 818      C27    C42    H422    109.470    3.000
 818      C27    C42    H421    109.470    3.000
 818      H423   C42    H422    109.470    3.000
 818      H423   C42    H421    109.470    3.000
 818      H422   C42    H421    109.470    3.000
 818      C27    C28    H28     120.000    3.000
 818      C27    C28    C29     120.500    3.000
 818      H28    C28    C29     120.000    3.000
 818      C28    C29    H29     108.810    3.000
 818      C28    C29    C30     109.470    3.000
 818      C28    C29    C34     109.470    3.000
 818      H29    C29    C30     108.340    3.000
 818      H29    C29    C34     108.340    3.000
 818      C30    C29    C34     109.470    3.000
 818      C29    C30    H301    109.470    3.000
 818      C29    C30    H302    109.470    3.000
 818      C29    C30    C31     111.000    3.000
 818      H301   C30    H302    107.900    3.000
 818      H301   C30    C31     109.470    3.000
 818      H302   C30    C31     109.470    3.000
 818      C30    C31    H31     108.340    3.000
 818      C30    C31    O11     109.470    3.000
 818      C30    C31    C32     111.000    3.000
 818      H31    C31    O11     109.470    3.000
 818      H31    C31    C32     108.340    3.000
 818      O11    C31    C32     109.470    3.000
 818      C31    O11    C45     111.800    3.000
 818      O11    C45    H453    109.470    3.000
 818      O11    C45    H452    109.470    3.000
 818      O11    C45    H451    109.470    3.000
 818      H453   C45    H452    109.470    3.000
 818      H453   C45    H451    109.470    3.000
 818      H452   C45    H451    109.470    3.000
 818      C31    C32    H32     108.340    3.000
 818      C31    C32    O12     109.470    3.000
 818      C31    C32    C33     111.000    3.000
 818      H32    C32    O12     109.470    3.000
 818      H32    C32    C33     108.340    3.000
 818      O12    C32    C33     109.470    3.000
 818      C32    O12    HO12    109.470    3.000
 818      C32    C33    H331    109.470    3.000
 818      C32    C33    H332    109.470    3.000
 818      C32    C33    C34     111.000    3.000
 818      H331   C33    H332    107.900    3.000
 818      H331   C33    C34     109.470    3.000
 818      H332   C33    C34     109.470    3.000
 818      C33    C34    H342    109.470    3.000
 818      C33    C34    H341    109.470    3.000
 818      C33    C34    C29     111.000    3.000
 818      H342   C34    H341    107.900    3.000
 818      H342   C34    C29     109.470    3.000
 818      H341   C34    C29     109.470    3.000
 818      C22    C21    H21     108.810    3.000
 818      C22    C21    C38     109.470    3.000
 818      C22    C21    C20     109.470    3.000
 818      H21    C21    C38     108.340    3.000
 818      H21    C21    C20     108.810    3.000
 818      C38    C21    C20     109.470    3.000
 818      C21    C38    H381    109.470    3.000
 818      C21    C38    H382    109.470    3.000
 818      C21    C38    C39     111.000    3.000
 818      H381   C38    H382    107.900    3.000
 818      H381   C38    C39     109.470    3.000
 818      H382   C38    C39     109.470    3.000
 818      C38    C39    H393    109.470    3.000
 818      C38    C39    H392    109.470    3.000
 818      C38    C39    H391    109.470    3.000
 818      H393   C39    H392    109.470    3.000
 818      H393   C39    H391    109.470    3.000
 818      H392   C39    H391    109.470    3.000
 818      C21    C20    H20     120.000    3.000
 818      C21    C20    C19     120.500    3.000
 818      H20    C20    C19     120.000    3.000
 818      C20    C19    C37     120.000    3.000
 818      C20    C19    C18     120.000    3.000
 818      C37    C19    C18     120.000    3.000
 818      C19    C37    H373    109.470    3.000
 818      C19    C37    H372    109.470    3.000
 818      C19    C37    H371    109.470    3.000
 818      H373   C37    H372    109.470    3.000
 818      H373   C37    H371    109.470    3.000
 818      H372   C37    H371    109.470    3.000
 818      C19    C18    H18     108.810    3.000
 818      C19    C18    O13     109.470    3.000
 818      C19    C18    C17     109.470    3.000
 818      H18    C18    O13     109.470    3.000
 818      H18    C18    C17     108.340    3.000
 818      O13    C18    C17     109.470    3.000
 818      C18    O13    HO13    109.470    3.000
 818      C18    C17    H17     108.340    3.000
 818      C18    C17    C36     111.000    3.000
 818      C18    C17    C16     111.000    3.000
 818      H17    C17    C36     108.340    3.000
 818      H17    C17    C16     108.340    3.000
 818      C36    C17    C16     111.000    3.000
 818      C17    C36    H363    109.470    3.000
 818      C17    C36    H362    109.470    3.000
 818      C17    C36    H361    109.470    3.000
 818      H363   C36    H362    109.470    3.000
 818      H363   C36    H361    109.470    3.000
 818      H362   C36    H361    109.470    3.000
 818      C17    C16    H161    109.470    3.000
 818      C17    C16    H162    109.470    3.000
 818      C17    C16    C15     111.000    3.000
 818      H161   C16    H162    107.900    3.000
 818      H161   C16    C15     109.470    3.000
 818      H162   C16    C15     109.470    3.000
 818      C16    C15    H15     108.340    3.000
 818      C16    C15    O8      109.470    3.000
 818      C16    C15    C14     111.000    3.000
 818      H15    C15    O8      109.470    3.000
 818      H15    C15    C14     108.340    3.000
 818      O8     C15    C14     109.470    3.000
 818      C15    O8     C44     111.800    3.000
 818      O8     C44    H443    109.470    3.000
 818      O8     C44    H442    109.470    3.000
 818      O8     C44    H441    109.470    3.000
 818      H443   C44    H442    109.470    3.000
 818      H443   C44    H441    109.470    3.000
 818      H442   C44    H441    109.470    3.000
 818      C15    C14    H14     108.340    3.000
 818      C15    C14    O5      109.470    3.000
 818      C15    C14    C13     111.000    3.000
 818      H14    C14    O5      109.470    3.000
 818      H14    C14    C13     108.340    3.000
 818      O5     C14    C13     109.470    3.000
 818      C14    O5     C10     111.800    3.000
 818      C14    C13    H13     108.340    3.000
 818      C14    C13    O7      109.470    3.000
 818      C14    C13    C12     111.000    3.000
 818      H13    C13    O7      109.470    3.000
 818      H13    C13    C12     108.340    3.000
 818      O7     C13    C12     109.470    3.000
 818      C13    O7     C43     111.800    3.000
 818      O7     C43    H433    109.470    3.000
 818      O7     C43    H432    109.470    3.000
 818      O7     C43    H431    109.470    3.000
 818      H433   C43    H432    109.470    3.000
 818      H433   C43    H431    109.470    3.000
 818      H432   C43    H431    109.470    3.000
 818      C13    C12    H121    109.470    3.000
 818      C13    C12    H122    109.470    3.000
 818      C13    C12    C11     111.000    3.000
 818      H121   C12    H122    107.900    3.000
 818      H121   C12    C11     109.470    3.000
 818      H122   C12    C11     109.470    3.000
 818      C12    C11    H11     108.340    3.000
 818      C12    C11    C35     111.000    3.000
 818      C12    C11    C10     111.000    3.000
 818      H11    C11    C35     108.340    3.000
 818      H11    C11    C10     108.340    3.000
 818      C35    C11    C10     111.000    3.000
 818      C11    C35    H353    109.470    3.000
 818      C11    C35    H352    109.470    3.000
 818      C11    C35    H351    109.470    3.000
 818      H353   C35    H352    109.470    3.000
 818      H353   C35    H351    109.470    3.000
 818      H352   C35    H351    109.470    3.000
 818      C11    C10    O6      109.470    3.000
 818      C11    C10    C9      109.470    3.000
 818      C11    C10    O5      109.470    3.000
 818      O6     C10    C9      109.470    3.000
 818      O6     C10    O5      109.470    3.000
 818      C9     C10    O5      109.470    3.000
 818      C10    O6     HO6     109.470    3.000
 818      C10    C9     O4      120.500    3.000
 818      C10    C9     C8      120.000    3.000
 818      O4     C9     C8      120.500    3.000
 818      C9     C8     O3      120.500    3.000
 818      C9     C8     N7      116.500    3.000
 818      O3     C8     N7      123.000    3.000
 818      C8     N7     C6      127.000    3.000
 818      C8     N7     C2      121.000    3.000
 818      C6     N7     C2      112.000    3.000
 818      N7     C6     H6_1    109.470    3.000
 818      N7     C6     H6_2    109.470    3.000
 818      N7     C6     C5      105.000    3.000
 818      H6_1   C6     H6_2    107.900    3.000
 818      H6_1   C6     C5      109.470    3.000
 818      H6_2   C6     C5      109.470    3.000
 818      C6     C5     H5_1    109.470    3.000
 818      C6     C5     H5_2    109.470    3.000
 818      C6     C5     C4      111.000    3.000
 818      H5_1   C5     H5_2    107.900    3.000
 818      H5_1   C5     C4      109.470    3.000
 818      H5_2   C5     C4      109.470    3.000
 818      C5     C4     H4_1    109.470    3.000
 818      C5     C4     H4_2    109.470    3.000
 818      C5     C4     C3      111.000    3.000
 818      H4_1   C4     H4_2    107.900    3.000
 818      H4_1   C4     C3      109.470    3.000
 818      H4_2   C4     C3      109.470    3.000
 818      C4     C3     H3_1    109.470    3.000
 818      C4     C3     H3_2    109.470    3.000
 818      C4     C3     C2      111.000    3.000
 818      H3_1   C3     H3_2    107.900    3.000
 818      H3_1   C3     C2      109.470    3.000
 818      H3_2   C3     C2      109.470    3.000
 818      C3     C2     H2      108.340    3.000
 818      C3     C2     C1      109.470    3.000
 818      C3     C2     N7      105.000    3.000
 818      H2     C2     C1      108.810    3.000
 818      H2     C2     N7      109.470    3.000
 818      C1     C2     N7      111.600    3.000
 818      C2     C1     O2      120.500    3.000
 818      C2     C1     O1      120.000    3.000
 818      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
 818      var_1    O9     C22    C23    C24       25.169   20.000   3
 818      var_2    C22    C23    C24    C25       61.333   20.000   3
 818      var_3    C23    C24    O10    HO10      57.837   20.000   1
 818      var_4    C23    C24    C25    C26     -179.473   20.000   3
 818      var_5    C24    C25    C41    H411     -59.713   20.000   3
 818      var_6    C24    C25    C26    C27       64.175   20.000   3
 818      var_7    C25    C26    O1     C1       122.741   20.000   1
 818      var_8    C25    C26    C27    C28     -120.238   20.000   3
 818      var_9    C26    C27    C42    H421    -174.303   20.000   1
 818      CONST_1  C26    C27    C28    C29     -172.324    0.000   0
 818      var_10   C27    C28    C29    C30      127.358   20.000   1
 818      var_11   C28    C29    C34    C33      180.000   20.000   3
 818      var_12   C28    C29    C30    C31      180.000   20.000   3
 818      var_13   C29    C30    C31    C32      -60.000   20.000   3
 818      var_14   C30    C31    O11    C45     -150.000   20.000   1
 818      var_15   C31    O11    C45    H451     180.000   20.000   1
 818      var_16   C30    C31    C32    C33       60.000   20.000   3
 818      var_17   C31    C32    O12    HO12     180.000   20.000   1
 818      var_18   C31    C32    C33    C34      -60.000   20.000   3
 818      var_19   C32    C33    C34    C29       60.000   20.000   3
 818      var_20   O9     C22    C21    C20     -126.521   20.000   3
 818      var_21   C22    C21    C38    C39       68.161   20.000   3
 818      var_22   C21    C38    C39    H391     174.569   20.000   3
 818      var_23   C22    C21    C20    C19     -178.631   20.000   1
 818      CONST_2  C21    C20    C19    C18      179.569    0.000   0
 818      var_24   C20    C19    C37    H371       5.260   20.000   1
 818      var_25   C20    C19    C18    C17       80.378   20.000   3
 818      var_26   C19    C18    O13    HO13     -59.998   20.000   1
 818      var_27   C19    C18    C17    C16     -141.221   20.000   3
 818      var_28   C18    C17    C36    H361      59.999   20.000   3
 818      var_29   C18    C17    C16    C15     -154.120   20.000   3
 818      var_30   C17    C16    C15    C14     -162.052   20.000   3
 818      var_31   C16    C15    O8     C44      115.302   20.000   1
 818      var_32   C15    O8     C44    H441    -174.987   20.000   1
 818      var_33   C16    C15    C14    C13     -168.887   20.000   3
 818      var_34   C15    C14    O5     C10      150.000   20.000   1
 818      var_35   C15    C14    C13    C12     -120.000   20.000   3
 818      var_36   C14    C13    O7     C43     -145.121   20.000   1
 818      var_37   C13    O7     C43    H431     180.000   20.000   1
 818      var_38   C14    C13    C12    C11      -60.000   20.000   3
 818      var_39   C13    C12    C11    C10       60.000   20.000   3
 818      var_40   C12    C11    C35    H351     -55.288   20.000   3
 818      var_41   C12    C11    C10    C9        90.000   20.000   1
 818      var_42   C11    C10    O5     C14      -30.000   20.000   1
 818      var_43   C11    C10    O6     HO6     -175.028   20.000   1
 818      var_44   C11    C10    C9     C8       148.270   20.000   1
 818      var_45   C10    C9     C8     N7      -156.820   20.000   1
 818      CONST_3  C9     C8     N7     C6         0.000    0.000   0
 818      var_46   C8     N7     C6     C5       120.000   20.000   1
 818      var_47   N7     C6     C5     C4        60.000   20.000   3
 818      var_48   C6     C5     C4     C3       -60.000   20.000   3
 818      var_49   C5     C4     C3     C2        60.000   20.000   3
 818      var_50   C4     C3     C2     C1       180.000   20.000   3
 818      var_51   C3     C2     N7     C8      -120.000   20.000   3
 818      var_52   C3     C2     C1     O2        36.830   20.000   3
 818      var_53   C2     C1     O1     C26      156.976   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
 818      chir_01  C2     C1     C3     N7        positiv
 818      chir_02  C10    C9     C11    O5        negativ
 818      chir_03  C11    C10    C12    C35       negativ
 818      chir_04  C13    C12    C14    O7        negativ
 818      chir_05  C14    C13    C15    O5        negativ
 818      chir_06  C15    C14    C16    O8        positiv
 818      chir_07  C17    C16    C18    C36       positiv
 818      chir_08  C18    C17    C19    O13       negativ
 818      chir_09  C21    C20    C22    C38       positiv
 818      chir_10  C24    C23    C25    O10       negativ
 818      chir_11  C25    C24    C26    C41       positiv
 818      chir_12  C26    C25    C27    O1        negativ
 818      chir_13  C29    C28    C30    C34       negativ
 818      chir_14  C31    C30    C32    O11       positiv
 818      chir_15  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
 818      plan-1    C1        0.020
 818      plan-1    C2        0.020
 818      plan-1    O1        0.020
 818      plan-1    O2        0.020
 818      plan-2    C8        0.020
 818      plan-2    C9        0.020
 818      plan-2    N7        0.020
 818      plan-2    O3        0.020
 818      plan-3    C9        0.020
 818      plan-3    C8        0.020
 818      plan-3    C10       0.020
 818      plan-3    O4        0.020
 818      plan-4    C19       0.020
 818      plan-4    C18       0.020
 818      plan-4    C20       0.020
 818      plan-4    C37       0.020
 818      plan-4    C21       0.020
 818      plan-4    H20       0.020
 818      plan-5    C22       0.020
 818      plan-5    C21       0.020
 818      plan-5    C23       0.020
 818      plan-5    O9        0.020
 818      plan-6    C27       0.020
 818      plan-6    C26       0.020
 818      plan-6    C28       0.020
 818      plan-6    C42       0.020
 818      plan-6    C29       0.020
 818      plan-6    H28       0.020
 818      plan-7    N7        0.020
 818      plan-7    C2        0.020
 818      plan-7    C6        0.020
 818      plan-7    C8        0.020
