#
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
RAP      RAP 'RAPAMYCIN IMMUNOSUPPRESSANT DRUG    ' non-polymer       144  65 .
#
data_comp_RAP
#
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
 RAP           O11    O    O         0.000      0.000    0.000    0.000
 RAP           C32    C    C         0.000      0.836    0.714   -0.545
 RAP           C33    C    CH2       0.000      2.079    0.125   -1.161
 RAP           H331   H    H         0.000      2.923    0.290   -0.487
 RAP           H332   H    H         0.000      2.274    0.621   -2.114
 RAP           C34    C    CH1       0.000      1.896   -1.362   -1.390
 RAP           H34    H    H         0.000      1.304   -1.798   -0.574
 RAP           C35    C    CH1       0.000      1.237   -1.637   -2.703
 RAP           H35    H    H         0.000      1.838   -1.146   -3.482
 RAP           C49    C    CH3       0.000     -0.148   -1.022   -2.744
 RAP           H493   H    H         0.000     -0.064    0.033   -2.707
 RAP           H492   H    H         0.000     -0.633   -1.308   -3.641
 RAP           H491   H    H         0.000     -0.708   -1.362   -1.914
 RAP           C36    C    CH2       0.000      1.225   -3.126   -3.011
 RAP           H361   H    H         0.000      0.568   -3.623   -2.294
 RAP           H362   H    H         0.000      2.241   -3.511   -2.900
 RAP           C37    C    CH1       0.000      0.734   -3.393   -4.420
 RAP           H37    H    H         0.000     -0.222   -2.865   -4.544
 RAP           C38    C    CH2       0.000      1.695   -2.874   -5.492
 RAP           H381   H    H         0.000      2.651   -3.390   -5.385
 RAP           H382   H    H         0.000      1.842   -1.802   -5.341
 RAP           C39    C    CH1       0.000      1.134   -3.121   -6.894
 RAP           H39    H    H         0.000      0.193   -2.567   -7.013
 RAP           C40    C    CH1       0.000      0.887   -4.590   -7.148
 RAP           H40    H    H         0.000      1.834   -5.144   -7.082
 RAP           C41    C    CH2       0.000     -0.064   -5.067   -6.066
 RAP           H411   H    H         0.000     -0.237   -6.134   -6.225
 RAP           H412   H    H         0.000     -1.004   -4.526   -6.190
 RAP           C42    C    CH2       0.000      0.480   -4.839   -4.640
 RAP           H422   H    H         0.000      1.411   -5.396   -4.518
 RAP           H421   H    H         0.000     -0.255   -5.196   -3.915
 RAP           O13    O    OH1       0.000      0.278   -4.820   -8.422
 RAP           HO3    H    H         0.000      0.137   -5.769   -8.545
 RAP           O12    O    O2        0.000      2.078   -2.644   -7.824
 RAP           C52    C    CH3       0.000      1.562   -2.077   -9.021
 RAP           H523   H    H         0.000      0.990   -2.803   -9.537
 RAP           H522   H    H         0.000      0.947   -1.248   -8.782
 RAP           H521   H    H         0.000      2.364   -1.757   -9.634
 RAP           O1     O    O2        0.000      3.211   -1.913   -1.387
 RAP           C31    C    CH1       0.000      0.603    2.175   -0.468
 RAP           H31    H    H         0.000      0.221    2.544   -1.430
 RAP           C48    C    CH3       0.000      1.897    2.885   -0.120
 RAP           H483   H    H         0.000      2.248    2.537    0.816
 RAP           H482   H    H         0.000      2.620    2.685   -0.866
 RAP           H481   H    H         0.000      1.722    3.928   -0.067
 RAP           C30    C    C1        0.000     -0.402    2.447    0.622
 RAP           H30    H    H         0.000     -0.037    2.493    1.634
 RAP           C29    C    C         0.000     -1.708    2.635    0.430
 RAP           C47    C    CH3       0.000     -2.298    2.645   -0.942
 RAP           H473   H    H         0.000     -3.019    1.875   -1.020
 RAP           H472   H    H         0.000     -2.759    3.581   -1.119
 RAP           H471   H    H         0.000     -1.532    2.487   -1.655
 RAP           C28    C    CH1       0.000     -2.583    2.884    1.628
 RAP           H28    H    H         0.000     -1.962    2.994    2.529
 RAP           O10    O    OH1       0.000     -3.354    4.079    1.414
 RAP           HO1    H    H         0.000     -2.758    4.831    1.287
 RAP           C27    C    CH1       0.000     -3.560    1.719    1.806
 RAP           H27    H    H         0.000     -4.391    1.851    1.099
 RAP           O9     O    O2        0.000     -2.917    0.497    1.518
 RAP           C51    C    CH3       0.000     -3.622   -0.543    0.857
 RAP           H513   H    H         0.000     -4.458   -0.828    1.442
 RAP           H512   H    H         0.000     -3.952   -0.200   -0.088
 RAP           H511   H    H         0.000     -2.981   -1.376    0.728
 RAP           C26    C    C         0.000     -4.115    1.728    3.195
 RAP           O8     O    O         0.000     -3.846    2.670    3.927
 RAP           C25    C    CH1       0.000     -5.023    0.619    3.632
 RAP           H25    H    H         0.000     -4.532   -0.341    3.420
 RAP           C46    C    CH3       0.000     -6.354    0.654    2.901
 RAP           H463   H    H         0.000     -6.962   -0.144    3.239
 RAP           H462   H    H         0.000     -6.838    1.575    3.096
 RAP           H461   H    H         0.000     -6.187    0.555    1.861
 RAP           C24    C    CH2       0.000     -5.261    0.721    5.126
 RAP           H241   H    H         0.000     -6.102    1.401    5.280
 RAP           H242   H    H         0.000     -4.362    1.149    5.574
 RAP           C23    C    CH1       0.000     -5.566   -0.623    5.778
 RAP           H23    H    H         0.000     -6.363   -1.107    5.197
 RAP           C45    C    CH3       0.000     -6.072   -0.437    7.203
 RAP           H453   H    H         0.000     -5.334    0.060    7.778
 RAP           H452   H    H         0.000     -6.958    0.142    7.190
 RAP           H451   H    H         0.000     -6.275   -1.384    7.632
 RAP           C22    C    C1        0.000     -4.377   -1.555    5.799
 RAP           H22    H    H         0.000     -3.415   -1.167    6.091
 RAP           C21    C    C1        0.000     -4.481   -2.844    5.468
 RAP           H21    H    H         0.000     -5.432   -3.273    5.198
 RAP           C20    C    C1        0.000     -3.259   -3.658    5.484
 RAP           H20    H    H         0.000     -2.324   -3.249    5.828
 RAP           C19    C    C1        0.000     -3.342   -4.908    5.062
 RAP           H19    H    H         0.000     -4.302   -5.288    4.753
 RAP           C18    C    C1        0.000     -2.191   -5.788    5.000
 RAP           H18    H    H         0.000     -1.242   -5.444    5.376
 RAP           C17    C    C         0.000     -2.288   -7.021    4.484
 RAP           C44    C    CH3       0.000     -3.595   -7.575    4.015
 RAP           H443   H    H         0.000     -4.019   -6.919    3.302
 RAP           H442   H    H         0.000     -3.436   -8.524    3.573
 RAP           H441   H    H         0.000     -4.251   -7.675    4.840
 RAP           C16    C    CH1       0.000     -1.036   -7.823    4.467
 RAP           H16    H    H         0.000     -0.221   -7.208    4.875
 RAP           O7     O    O2        0.000     -1.174   -8.974    5.266
 RAP           C50    C    CH3       0.000     -0.809   -8.853    6.630
 RAP           H503   H    H         0.000      0.210   -8.578    6.697
 RAP           H502   H    H         0.000     -1.408   -8.111    7.089
 RAP           H501   H    H         0.000     -0.959   -9.781    7.117
 RAP           C15    C    CH2       0.000     -0.695   -8.188    3.041
 RAP           H151   H    H         0.000     -1.056   -7.375    2.409
 RAP           H152   H    H         0.000     -1.245   -9.102    2.806
 RAP           C14    C    CH1       0.000      0.783   -8.409    2.788
 RAP           H14    H    H         0.000      0.868   -8.830    1.777
 RAP           C13    C    CH2       0.000      1.388   -9.412    3.720
 RAP           H131   H    H         0.000      0.913  -10.378    3.539
 RAP           H132   H    H         0.000      1.184   -9.094    4.745
 RAP           C12    C    CH2       0.000      2.885   -9.538    3.518
 RAP           H121   H    H         0.000      3.065  -10.019    2.555
 RAP           H122   H    H         0.000      3.291  -10.161    4.317
 RAP           C11    C    CH1       0.000      3.567   -8.166    3.542
 RAP           H11    H    H         0.000      3.422   -7.736    4.543
 RAP           C43    C    CH3       0.000      5.068   -8.402    3.347
 RAP           H433   H    H         0.000      5.233   -8.883    2.417
 RAP           H432   H    H         0.000      5.578   -7.473    3.357
 RAP           H431   H    H         0.000      5.436   -9.014    4.130
 RAP           O5     O    O2        0.000      1.526   -7.190    2.786
 RAP           C10    C    CT        0.000      2.934   -7.242    2.550
 RAP           O6     O    OH1       0.000      3.175   -7.666    1.199
 RAP           HO6    H    H         0.000      2.759   -7.045    0.585
 RAP           C9     C    C         0.000      3.439   -5.839    2.786
 RAP           O4     O    O         0.000      3.731   -5.464    3.906
 RAP           C8     C    C         0.000      3.485   -4.915    1.662
 RAP           O3     O    O         0.000      2.572   -5.005    0.866
 RAP           N7     N    N         0.000      4.430   -3.996    1.544
 RAP           C6     C    CH2       0.000      5.545   -3.812    2.472
 RAP           H6_1   H    H         0.000      5.472   -4.531    3.291
 RAP           H6_2   H    H         0.000      5.530   -2.798    2.878
 RAP           C5     C    CH2       0.000      6.839   -4.035    1.714
 RAP           H5_1   H    H         0.000      6.843   -5.043    1.294
 RAP           H5_2   H    H         0.000      7.683   -3.924    2.397
 RAP           C4     C    CH2       0.000      6.953   -3.026    0.604
 RAP           H4_1   H    H         0.000      7.843   -3.239    0.009
 RAP           H4_2   H    H         0.000      7.032   -2.024    1.030
 RAP           C3     C    CH2       0.000      5.718   -3.105   -0.281
 RAP           H3_1   H    H         0.000      5.748   -4.053   -0.823
 RAP           H3_2   H    H         0.000      5.757   -2.279   -0.994
 RAP           C2     C    CH1       0.000      4.423   -3.020    0.533
 RAP           H2     H    H         0.000      4.427   -2.043    1.036
 RAP           C1     C    C         0.000      3.271   -3.004   -0.439
 RAP           O2     O    O         0.000      2.430   -3.889   -0.429
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
 RAP      O11    n/a    C32    START
 RAP      C32    O11    C31    .
 RAP      C33    C32    C34    .
 RAP      H331   C33    .      .
 RAP      H332   C33    .      .
 RAP      C34    C33    O1     .
 RAP      H34    C34    .      .
 RAP      C35    C34    C36    .
 RAP      H35    C35    .      .
 RAP      C49    C35    H491   .
 RAP      H493   C49    .      .
 RAP      H492   C49    .      .
 RAP      H491   C49    .      .
 RAP      C36    C35    C37    .
 RAP      H361   C36    .      .
 RAP      H362   C36    .      .
 RAP      C37    C36    C38    .
 RAP      H37    C37    .      .
 RAP      C38    C37    C39    .
 RAP      H381   C38    .      .
 RAP      H382   C38    .      .
 RAP      C39    C38    O12    .
 RAP      H39    C39    .      .
 RAP      C40    C39    O13    .
 RAP      H40    C40    .      .
 RAP      C41    C40    C42    .
 RAP      H411   C41    .      .
 RAP      H412   C41    .      .
 RAP      C42    C41    H421   .
 RAP      H422   C42    .      .
 RAP      H421   C42    .      .
 RAP      O13    C40    HO3    .
 RAP      HO3    O13    .      .
 RAP      O12    C39    C52    .
 RAP      C52    O12    H521   .
 RAP      H523   C52    .      .
 RAP      H522   C52    .      .
 RAP      H521   C52    .      .
 RAP      O1     C34    .      .
 RAP      C31    C32    C30    .
 RAP      H31    C31    .      .
 RAP      C48    C31    H481   .
 RAP      H483   C48    .      .
 RAP      H482   C48    .      .
 RAP      H481   C48    .      .
 RAP      C30    C31    C29    .
 RAP      H30    C30    .      .
 RAP      C29    C30    C28    .
 RAP      C47    C29    H471   .
 RAP      H473   C47    .      .
 RAP      H472   C47    .      .
 RAP      H471   C47    .      .
 RAP      C28    C29    C27    .
 RAP      H28    C28    .      .
 RAP      O10    C28    HO1    .
 RAP      HO1    O10    .      .
 RAP      C27    C28    C26    .
 RAP      H27    C27    .      .
 RAP      O9     C27    C51    .
 RAP      C51    O9     H511   .
 RAP      H513   C51    .      .
 RAP      H512   C51    .      .
 RAP      H511   C51    .      .
 RAP      C26    C27    C25    .
 RAP      O8     C26    .      .
 RAP      C25    C26    C24    .
 RAP      H25    C25    .      .
 RAP      C46    C25    H461   .
 RAP      H463   C46    .      .
 RAP      H462   C46    .      .
 RAP      H461   C46    .      .
 RAP      C24    C25    C23    .
 RAP      H241   C24    .      .
 RAP      H242   C24    .      .
 RAP      C23    C24    C22    .
 RAP      H23    C23    .      .
 RAP      C45    C23    H451   .
 RAP      H453   C45    .      .
 RAP      H452   C45    .      .
 RAP      H451   C45    .      .
 RAP      C22    C23    C21    .
 RAP      H22    C22    .      .
 RAP      C21    C22    C20    .
 RAP      H21    C21    .      .
 RAP      C20    C21    C19    .
 RAP      H20    C20    .      .
 RAP      C19    C20    C18    .
 RAP      H19    C19    .      .
 RAP      C18    C19    C17    .
 RAP      H18    C18    .      .
 RAP      C17    C18    C16    .
 RAP      C44    C17    H441   .
 RAP      H443   C44    .      .
 RAP      H442   C44    .      .
 RAP      H441   C44    .      .
 RAP      C16    C17    C15    .
 RAP      H16    C16    .      .
 RAP      O7     C16    C50    .
 RAP      C50    O7     H501   .
 RAP      H503   C50    .      .
 RAP      H502   C50    .      .
 RAP      H501   C50    .      .
 RAP      C15    C16    C14    .
 RAP      H151   C15    .      .
 RAP      H152   C15    .      .
 RAP      C14    C15    O5     .
 RAP      H14    C14    .      .
 RAP      C13    C14    C12    .
 RAP      H131   C13    .      .
 RAP      H132   C13    .      .
 RAP      C12    C13    C11    .
 RAP      H121   C12    .      .
 RAP      H122   C12    .      .
 RAP      C11    C12    C43    .
 RAP      H11    C11    .      .
 RAP      C43    C11    H431   .
 RAP      H433   C43    .      .
 RAP      H432   C43    .      .
 RAP      H431   C43    .      .
 RAP      O5     C14    C10    .
 RAP      C10    O5     C9     .
 RAP      O6     C10    HO6    .
 RAP      HO6    O6     .      .
 RAP      C9     C10    C8     .
 RAP      O4     C9     .      .
 RAP      C8     C9     N7     .
 RAP      O3     C8     .      .
 RAP      N7     C8     C6     .
 RAP      C6     N7     C5     .
 RAP      H6_1   C6     .      .
 RAP      H6_2   C6     .      .
 RAP      C5     C6     C4     .
 RAP      H5_1   C5     .      .
 RAP      H5_2   C5     .      .
 RAP      C4     C5     C3     .
 RAP      H4_1   C4     .      .
 RAP      H4_2   C4     .      .
 RAP      C3     C4     C2     .
 RAP      H3_1   C3     .      .
 RAP      H3_2   C3     .      .
 RAP      C2     C3     C1     .
 RAP      H2     C2     .      .
 RAP      C1     C2     O2     .
 RAP      O2     C1     .      END
 RAP      C1     O1     .    ADD
 RAP      C2     N7     .    ADD
 RAP      C10    C11    .    ADD
 RAP      C37    C42    .    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
 RAP      C1     O1        single      1.454    0.020
 RAP      O2     C1        double      1.220    0.020
 RAP      C1     C2        single      1.500    0.020
 RAP      O1     C34       single      1.426    0.020
 RAP      C2     C3        single      1.524    0.020
 RAP      C2     N7        single      1.455    0.020
 RAP      H2     C2        single      1.099    0.020
 RAP      C3     C4        single      1.524    0.020
 RAP      H3_1   C3        single      1.092    0.020
 RAP      H3_2   C3        single      1.092    0.020
 RAP      C4     C5        single      1.524    0.020
 RAP      H4_1   C4        single      1.092    0.020
 RAP      H4_2   C4        single      1.092    0.020
 RAP      C5     C6        single      1.524    0.020
 RAP      H5_1   C5        single      1.092    0.020
 RAP      H5_2   C5        single      1.092    0.020
 RAP      C6     N7        single      1.455    0.020
 RAP      H6_1   C6        single      1.092    0.020
 RAP      H6_2   C6        single      1.092    0.020
 RAP      N7     C8        single      1.330    0.020
 RAP      O3     C8        double      1.220    0.020
 RAP      C8     C9        single      1.460    0.020
 RAP      O4     C9        double      1.220    0.020
 RAP      C9     C10       single      1.507    0.020
 RAP      C10    O5        single      1.426    0.020
 RAP      O6     C10       single      1.432    0.020
 RAP      C10    C11       single      1.524    0.020
 RAP      O5     C14       single      1.426    0.020
 RAP      HO6    O6        single      0.967    0.020
 RAP      C11    C12       single      1.524    0.020
 RAP      C43    C11       single      1.524    0.020
 RAP      H11    C11       single      1.099    0.020
 RAP      C12    C13       single      1.524    0.020
 RAP      H121   C12       single      1.092    0.020
 RAP      H122   C12       single      1.092    0.020
 RAP      C13    C14       single      1.524    0.020
 RAP      H131   C13       single      1.092    0.020
 RAP      H132   C13       single      1.092    0.020
 RAP      C14    C15       single      1.524    0.020
 RAP      H14    C14       single      1.099    0.020
 RAP      C15    C16       single      1.524    0.020
 RAP      H151   C15       single      1.092    0.020
 RAP      H152   C15       single      1.092    0.020
 RAP      O7     C16       single      1.426    0.020
 RAP      C16    C17       single      1.500    0.020
 RAP      H16    C16       single      1.099    0.020
 RAP      C50    O7        single      1.426    0.020
 RAP      C17    C18       double      1.340    0.020
 RAP      C44    C17       single      1.500    0.020
 RAP      C18    C19       single      1.460    0.020
 RAP      H18    C18       single      1.077    0.020
 RAP      C19    C20       double      1.330    0.020
 RAP      H19    C19       single      1.077    0.020
 RAP      C20    C21       single      1.460    0.020
 RAP      H20    C20       single      1.077    0.020
 RAP      C21    C22       double      1.330    0.020
 RAP      H21    C21       single      1.077    0.020
 RAP      C22    C23       single      1.510    0.020
 RAP      H22    C22       single      1.077    0.020
 RAP      C23    C24       single      1.524    0.020
 RAP      C45    C23       single      1.524    0.020
 RAP      H23    C23       single      1.099    0.020
 RAP      C24    C25       single      1.524    0.020
 RAP      H241   C24       single      1.092    0.020
 RAP      H242   C24       single      1.092    0.020
 RAP      C25    C26       single      1.500    0.020
 RAP      C46    C25       single      1.524    0.020
 RAP      H25    C25       single      1.099    0.020
 RAP      O8     C26       double      1.220    0.020
 RAP      C26    C27       single      1.500    0.020
 RAP      O9     C27       single      1.426    0.020
 RAP      C27    C28       single      1.524    0.020
 RAP      H27    C27       single      1.099    0.020
 RAP      C51    O9        single      1.426    0.020
 RAP      O10    C28       single      1.432    0.020
 RAP      C28    C29       single      1.500    0.020
 RAP      H28    C28       single      1.099    0.020
 RAP      HO1    O10       single      0.967    0.020
 RAP      C29    C30       double      1.340    0.020
 RAP      C47    C29       single      1.500    0.020
 RAP      C30    C31       single      1.510    0.020
 RAP      H30    C30       single      1.077    0.020
 RAP      C31    C32       single      1.500    0.020
 RAP      C48    C31       single      1.524    0.020
 RAP      H31    C31       single      1.099    0.020
 RAP      C32    O11       double      1.220    0.020
 RAP      C33    C32       single      1.510    0.020
 RAP      C34    C33       single      1.524    0.020
 RAP      H331   C33       single      1.092    0.020
 RAP      H332   C33       single      1.092    0.020
 RAP      C35    C34       single      1.524    0.020
 RAP      H34    C34       single      1.099    0.020
 RAP      C36    C35       single      1.524    0.020
 RAP      C49    C35       single      1.524    0.020
 RAP      H35    C35       single      1.099    0.020
 RAP      C37    C36       single      1.524    0.020
 RAP      H361   C36       single      1.092    0.020
 RAP      H362   C36       single      1.092    0.020
 RAP      C38    C37       single      1.524    0.020
 RAP      C37    C42       single      1.524    0.020
 RAP      H37    C37       single      1.099    0.020
 RAP      C39    C38       single      1.524    0.020
 RAP      H381   C38       single      1.092    0.020
 RAP      H382   C38       single      1.092    0.020
 RAP      O12    C39       single      1.426    0.020
 RAP      C40    C39       single      1.524    0.020
 RAP      H39    C39       single      1.099    0.020
 RAP      C52    O12       single      1.426    0.020
 RAP      O13    C40       single      1.432    0.020
 RAP      C41    C40       single      1.524    0.020
 RAP      H40    C40       single      1.099    0.020
 RAP      HO3    O13       single      0.967    0.020
 RAP      C42    C41       single      1.524    0.020
 RAP      H411   C41       single      1.092    0.020
 RAP      H412   C41       single      1.092    0.020
 RAP      H421   C42       single      1.092    0.020
 RAP      H422   C42       single      1.092    0.020
 RAP      H431   C43       single      1.059    0.020
 RAP      H432   C43       single      1.059    0.020
 RAP      H433   C43       single      1.059    0.020
 RAP      H441   C44       single      1.059    0.020
 RAP      H442   C44       single      1.059    0.020
 RAP      H443   C44       single      1.059    0.020
 RAP      H451   C45       single      1.059    0.020
 RAP      H452   C45       single      1.059    0.020
 RAP      H453   C45       single      1.059    0.020
 RAP      H461   C46       single      1.059    0.020
 RAP      H462   C46       single      1.059    0.020
 RAP      H463   C46       single      1.059    0.020
 RAP      H471   C47       single      1.059    0.020
 RAP      H472   C47       single      1.059    0.020
 RAP      H473   C47       single      1.059    0.020
 RAP      H481   C48       single      1.059    0.020
 RAP      H482   C48       single      1.059    0.020
 RAP      H483   C48       single      1.059    0.020
 RAP      H491   C49       single      1.059    0.020
 RAP      H492   C49       single      1.059    0.020
 RAP      H493   C49       single      1.059    0.020
 RAP      H501   C50       single      1.059    0.020
 RAP      H502   C50       single      1.059    0.020
 RAP      H503   C50       single      1.059    0.020
 RAP      H511   C51       single      1.059    0.020
 RAP      H512   C51       single      1.059    0.020
 RAP      H513   C51       single      1.059    0.020
 RAP      H521   C52       single      1.059    0.020
 RAP      H522   C52       single      1.059    0.020
 RAP      H523   C52       single      1.059    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
 RAP      O11    C32    C33     120.500    3.000
 RAP      O11    C32    C31     120.500    3.000
 RAP      C33    C32    C31     120.000    3.000
 RAP      C32    C33    H331    109.470    3.000
 RAP      C32    C33    H332    109.470    3.000
 RAP      C32    C33    C34     109.470    3.000
 RAP      H331   C33    H332    107.900    3.000
 RAP      H331   C33    C34     109.470    3.000
 RAP      H332   C33    C34     109.470    3.000
 RAP      C33    C34    H34     108.340    3.000
 RAP      C33    C34    C35     111.000    3.000
 RAP      C33    C34    O1      109.470    3.000
 RAP      H34    C34    C35     108.340    3.000
 RAP      H34    C34    O1      109.470    3.000
 RAP      C35    C34    O1      109.470    3.000
 RAP      C34    C35    H35     108.340    3.000
 RAP      C34    C35    C49     111.000    3.000
 RAP      C34    C35    C36     111.000    3.000
 RAP      H35    C35    C49     108.340    3.000
 RAP      H35    C35    C36     108.340    3.000
 RAP      C49    C35    C36     111.000    3.000
 RAP      C35    C49    H493    109.470    3.000
 RAP      C35    C49    H492    109.470    3.000
 RAP      C35    C49    H491    109.470    3.000
 RAP      H493   C49    H492    109.470    3.000
 RAP      H493   C49    H491    109.470    3.000
 RAP      H492   C49    H491    109.470    3.000
 RAP      C35    C36    H361    109.470    3.000
 RAP      C35    C36    H362    109.470    3.000
 RAP      C35    C36    C37     111.000    3.000
 RAP      H361   C36    H362    107.900    3.000
 RAP      H361   C36    C37     109.470    3.000
 RAP      H362   C36    C37     109.470    3.000
 RAP      C36    C37    H37     108.340    3.000
 RAP      C36    C37    C38     109.470    3.000
 RAP      C36    C37    C42     109.470    3.000
 RAP      H37    C37    C38     108.340    3.000
 RAP      H37    C37    C42     108.340    3.000
 RAP      C38    C37    C42     109.470    3.000
 RAP      C37    C38    H381    109.470    3.000
 RAP      C37    C38    H382    109.470    3.000
 RAP      C37    C38    C39     111.000    3.000
 RAP      H381   C38    H382    107.900    3.000
 RAP      H381   C38    C39     109.470    3.000
 RAP      H382   C38    C39     109.470    3.000
 RAP      C38    C39    H39     108.340    3.000
 RAP      C38    C39    C40     111.000    3.000
 RAP      C38    C39    O12     109.470    3.000
 RAP      H39    C39    C40     108.340    3.000
 RAP      H39    C39    O12     109.470    3.000
 RAP      C40    C39    O12     109.470    3.000
 RAP      C39    C40    H40     108.340    3.000
 RAP      C39    C40    C41     111.000    3.000
 RAP      C39    C40    O13     109.470    3.000
 RAP      H40    C40    C41     108.340    3.000
 RAP      H40    C40    O13     109.470    3.000
 RAP      C41    C40    O13     109.470    3.000
 RAP      C40    C41    H411    109.470    3.000
 RAP      C40    C41    H412    109.470    3.000
 RAP      C40    C41    C42     111.000    3.000
 RAP      H411   C41    H412    107.900    3.000
 RAP      H411   C41    C42     109.470    3.000
 RAP      H412   C41    C42     109.470    3.000
 RAP      C41    C42    H422    109.470    3.000
 RAP      C41    C42    H421    109.470    3.000
 RAP      C41    C42    C37     111.000    3.000
 RAP      H422   C42    H421    107.900    3.000
 RAP      H422   C42    C37     109.470    3.000
 RAP      H421   C42    C37     109.470    3.000
 RAP      C40    O13    HO3     109.470    3.000
 RAP      C39    O12    C52     111.800    3.000
 RAP      O12    C52    H523    109.470    3.000
 RAP      O12    C52    H522    109.470    3.000
 RAP      O12    C52    H521    109.470    3.000
 RAP      H523   C52    H522    109.470    3.000
 RAP      H523   C52    H521    109.470    3.000
 RAP      H522   C52    H521    109.470    3.000
 RAP      C34    O1     C1      111.800    3.000
 RAP      C32    C31    H31     108.810    3.000
 RAP      C32    C31    C48     109.470    3.000
 RAP      C32    C31    C30     109.470    3.000
 RAP      H31    C31    C48     108.340    3.000
 RAP      H31    C31    C30     108.810    3.000
 RAP      C48    C31    C30     109.470    3.000
 RAP      C31    C48    H483    109.470    3.000
 RAP      C31    C48    H482    109.470    3.000
 RAP      C31    C48    H481    109.470    3.000
 RAP      H483   C48    H482    109.470    3.000
 RAP      H483   C48    H481    109.470    3.000
 RAP      H482   C48    H481    109.470    3.000
 RAP      C31    C30    H30     120.000    3.000
 RAP      C31    C30    C29     120.500    3.000
 RAP      H30    C30    C29     120.000    3.000
 RAP      C30    C29    C47     120.000    3.000
 RAP      C30    C29    C28     120.000    3.000
 RAP      C47    C29    C28     120.000    3.000
 RAP      C29    C47    H473    109.470    3.000
 RAP      C29    C47    H472    109.470    3.000
 RAP      C29    C47    H471    109.470    3.000
 RAP      H473   C47    H472    109.470    3.000
 RAP      H473   C47    H471    109.470    3.000
 RAP      H472   C47    H471    109.470    3.000
 RAP      C29    C28    H28     108.810    3.000
 RAP      C29    C28    O10     109.470    3.000
 RAP      C29    C28    C27     109.470    3.000
 RAP      H28    C28    O10     109.470    3.000
 RAP      H28    C28    C27     108.340    3.000
 RAP      O10    C28    C27     109.470    3.000
 RAP      C28    O10    HO1     109.470    3.000
 RAP      C28    C27    H27     108.340    3.000
 RAP      C28    C27    O9      109.470    3.000
 RAP      C28    C27    C26     109.470    3.000
 RAP      H27    C27    O9      109.470    3.000
 RAP      H27    C27    C26     108.810    3.000
 RAP      O9     C27    C26     109.470    3.000
 RAP      C27    O9     C51     111.800    3.000
 RAP      O9     C51    H513    109.470    3.000
 RAP      O9     C51    H512    109.470    3.000
 RAP      O9     C51    H511    109.470    3.000
 RAP      H513   C51    H512    109.470    3.000
 RAP      H513   C51    H511    109.470    3.000
 RAP      H512   C51    H511    109.470    3.000
 RAP      C27    C26    O8      120.500    3.000
 RAP      C27    C26    C25     120.000    3.000
 RAP      O8     C26    C25     120.500    3.000
 RAP      C26    C25    H25     108.810    3.000
 RAP      C26    C25    C46     109.470    3.000
 RAP      C26    C25    C24     109.470    3.000
 RAP      H25    C25    C46     108.340    3.000
 RAP      H25    C25    C24     108.340    3.000
 RAP      C46    C25    C24     111.000    3.000
 RAP      C25    C46    H463    109.470    3.000
 RAP      C25    C46    H462    109.470    3.000
 RAP      C25    C46    H461    109.470    3.000
 RAP      H463   C46    H462    109.470    3.000
 RAP      H463   C46    H461    109.470    3.000
 RAP      H462   C46    H461    109.470    3.000
 RAP      C25    C24    H241    109.470    3.000
 RAP      C25    C24    H242    109.470    3.000
 RAP      C25    C24    C23     111.000    3.000
 RAP      H241   C24    H242    107.900    3.000
 RAP      H241   C24    C23     109.470    3.000
 RAP      H242   C24    C23     109.470    3.000
 RAP      C24    C23    H23     108.340    3.000
 RAP      C24    C23    C45     111.000    3.000
 RAP      C24    C23    C22     109.470    3.000
 RAP      H23    C23    C45     108.340    3.000
 RAP      H23    C23    C22     108.810    3.000
 RAP      C45    C23    C22     109.470    3.000
 RAP      C23    C45    H453    109.470    3.000
 RAP      C23    C45    H452    109.470    3.000
 RAP      C23    C45    H451    109.470    3.000
 RAP      H453   C45    H452    109.470    3.000
 RAP      H453   C45    H451    109.470    3.000
 RAP      H452   C45    H451    109.470    3.000
 RAP      C23    C22    H22     120.000    3.000
 RAP      C23    C22    C21     120.000    3.000
 RAP      H22    C22    C21     120.000    3.000
 RAP      C22    C21    H21     120.000    3.000
 RAP      C22    C21    C20     120.000    3.000
 RAP      H21    C21    C20     120.000    3.000
 RAP      C21    C20    H20     120.000    3.000
 RAP      C21    C20    C19     120.000    3.000
 RAP      H20    C20    C19     120.000    3.000
 RAP      C20    C19    H19     120.000    3.000
 RAP      C20    C19    C18     120.000    3.000
 RAP      H19    C19    C18     120.000    3.000
 RAP      C19    C18    H18     120.000    3.000
 RAP      C19    C18    C17     120.000    3.000
 RAP      H18    C18    C17     120.000    3.000
 RAP      C18    C17    C44     120.000    3.000
 RAP      C18    C17    C16     120.000    3.000
 RAP      C44    C17    C16     120.000    3.000
 RAP      C17    C44    H443    109.470    3.000
 RAP      C17    C44    H442    109.470    3.000
 RAP      C17    C44    H441    109.470    3.000
 RAP      H443   C44    H442    109.470    3.000
 RAP      H443   C44    H441    109.470    3.000
 RAP      H442   C44    H441    109.470    3.000
 RAP      C17    C16    H16     108.810    3.000
 RAP      C17    C16    O7      109.470    3.000
 RAP      C17    C16    C15     109.470    3.000
 RAP      H16    C16    O7      109.470    3.000
 RAP      H16    C16    C15     108.340    3.000
 RAP      O7     C16    C15     109.470    3.000
 RAP      C16    O7     C50     111.800    3.000
 RAP      O7     C50    H503    109.470    3.000
 RAP      O7     C50    H502    109.470    3.000
 RAP      O7     C50    H501    109.470    3.000
 RAP      H503   C50    H502    109.470    3.000
 RAP      H503   C50    H501    109.470    3.000
 RAP      H502   C50    H501    109.470    3.000
 RAP      C16    C15    H151    109.470    3.000
 RAP      C16    C15    H152    109.470    3.000
 RAP      C16    C15    C14     111.000    3.000
 RAP      H151   C15    H152    107.900    3.000
 RAP      H151   C15    C14     109.470    3.000
 RAP      H152   C15    C14     109.470    3.000
 RAP      C15    C14    H14     108.340    3.000
 RAP      C15    C14    C13     109.470    3.000
 RAP      C15    C14    O5      109.470    3.000
 RAP      H14    C14    C13     108.340    3.000
 RAP      H14    C14    O5      109.470    3.000
 RAP      C13    C14    O5      109.470    3.000
 RAP      C14    C13    H131    109.470    3.000
 RAP      C14    C13    H132    109.470    3.000
 RAP      C14    C13    C12     111.000    3.000
 RAP      H131   C13    H132    107.900    3.000
 RAP      H131   C13    C12     109.470    3.000
 RAP      H132   C13    C12     109.470    3.000
 RAP      C13    C12    H121    109.470    3.000
 RAP      C13    C12    H122    109.470    3.000
 RAP      C13    C12    C11     111.000    3.000
 RAP      H121   C12    H122    107.900    3.000
 RAP      H121   C12    C11     109.470    3.000
 RAP      H122   C12    C11     109.470    3.000
 RAP      C12    C11    H11     108.340    3.000
 RAP      C12    C11    C43     111.000    3.000
 RAP      C12    C11    C10     111.000    3.000
 RAP      H11    C11    C43     108.340    3.000
 RAP      H11    C11    C10     108.340    3.000
 RAP      C43    C11    C10     111.000    3.000
 RAP      C11    C43    H433    109.470    3.000
 RAP      C11    C43    H432    109.470    3.000
 RAP      C11    C43    H431    109.470    3.000
 RAP      H433   C43    H432    109.470    3.000
 RAP      H433   C43    H431    109.470    3.000
 RAP      H432   C43    H431    109.470    3.000
 RAP      C14    O5     C10     111.800    3.000
 RAP      O5     C10    O6      109.470    3.000
 RAP      O5     C10    C9      109.470    3.000
 RAP      O5     C10    C11     109.470    3.000
 RAP      O6     C10    C9      109.470    3.000
 RAP      O6     C10    C11     109.470    3.000
 RAP      C9     C10    C11     109.470    3.000
 RAP      C10    O6     HO6     109.470    3.000
 RAP      C10    C9     O4      120.500    3.000
 RAP      C10    C9     C8      120.000    3.000
 RAP      O4     C9     C8      120.500    3.000
 RAP      C9     C8     O3      120.500    3.000
 RAP      C9     C8     N7      116.500    3.000
 RAP      O3     C8     N7      123.000    3.000
 RAP      C8     N7     C6      127.000    3.000
 RAP      C8     N7     C2      121.000    3.000
 RAP      C6     N7     C2      112.000    3.000
 RAP      N7     C6     H6_1    109.470    3.000
 RAP      N7     C6     H6_2    109.470    3.000
 RAP      N7     C6     C5      105.000    3.000
 RAP      H6_1   C6     H6_2    107.900    3.000
 RAP      H6_1   C6     C5      109.470    3.000
 RAP      H6_2   C6     C5      109.470    3.000
 RAP      C6     C5     H5_1    109.470    3.000
 RAP      C6     C5     H5_2    109.470    3.000
 RAP      C6     C5     C4      111.000    3.000
 RAP      H5_1   C5     H5_2    107.900    3.000
 RAP      H5_1   C5     C4      109.470    3.000
 RAP      H5_2   C5     C4      109.470    3.000
 RAP      C5     C4     H4_1    109.470    3.000
 RAP      C5     C4     H4_2    109.470    3.000
 RAP      C5     C4     C3      111.000    3.000
 RAP      H4_1   C4     H4_2    107.900    3.000
 RAP      H4_1   C4     C3      109.470    3.000
 RAP      H4_2   C4     C3      109.470    3.000
 RAP      C4     C3     H3_1    109.470    3.000
 RAP      C4     C3     H3_2    109.470    3.000
 RAP      C4     C3     C2      111.000    3.000
 RAP      H3_1   C3     H3_2    107.900    3.000
 RAP      H3_1   C3     C2      109.470    3.000
 RAP      H3_2   C3     C2      109.470    3.000
 RAP      C3     C2     H2      108.340    3.000
 RAP      C3     C2     C1      109.470    3.000
 RAP      C3     C2     N7      105.000    3.000
 RAP      H2     C2     C1      108.810    3.000
 RAP      H2     C2     N7      109.470    3.000
 RAP      C1     C2     N7      111.600    3.000
 RAP      C2     C1     O2      120.500    3.000
 RAP      C2     C1     O1      120.000    3.000
 RAP      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
 RAP      var_1    O11    C32    C33    C34       12.856   20.000   3
 RAP      var_2    C32    C33    C34    O1      -161.410   20.000   3
 RAP      var_3    C33    C34    C35    C36     -179.724   20.000   3
 RAP      var_4    C34    C35    C49    H491     -54.478   20.000   3
 RAP      var_5    C34    C35    C36    C37     -174.180   20.000   3
 RAP      var_6    C35    C36    C37    C38       65.759   20.000   3
 RAP      var_7    C36    C37    C42    C41      180.000   20.000   3
 RAP      var_8    C36    C37    C38    C39      180.000   20.000   3
 RAP      var_9    C37    C38    C39    O12      180.000   20.000   3
 RAP      var_10   C38    C39    C40    O13      180.000   20.000   3
 RAP      var_11   C39    C40    C41    C42      -60.000   20.000   3
 RAP      var_12   C40    C41    C42    C37       60.000   20.000   3
 RAP      var_13   C39    C40    O13    HO3      180.000   20.000   1
 RAP      var_14   C38    C39    O12    C52     -150.006   20.000   1
 RAP      var_15   C39    O12    C52    H521     180.000   20.000   1
 RAP      var_16   C33    C34    O1     C1       128.196   20.000   1
 RAP      var_17   O11    C32    C31    C30       33.110   20.000   3
 RAP      var_18   C32    C31    C48    H481     180.000   20.000   3
 RAP      var_19   C32    C31    C30    C29      -94.438   20.000   1
 RAP      CONST_1  C31    C30    C29    C28      178.752    0.000   0
 RAP      var_20   C30    C29    C47    H471       0.020   20.000   1
 RAP      var_21   C30    C29    C28    C27     -109.520   20.000   3
 RAP      var_22   C29    C28    O10    HO1      -59.999   20.000   1
 RAP      var_23   C29    C28    C27    C26      159.938   20.000   3
 RAP      var_24   C28    C27    O9     C51     -150.000   20.000   1
 RAP      var_25   C27    O9     C51    H511     180.000   20.000   1
 RAP      var_26   C28    C27    C26    C25     -175.554   20.000   3
 RAP      var_27   C27    C26    C25    C24      176.051   20.000   3
 RAP      var_28   C26    C25    C46    H461      60.002   20.000   3
 RAP      var_29   C26    C25    C24    C23     -155.062   20.000   3
 RAP      var_30   C25    C24    C23    C22       71.857   20.000   3
 RAP      var_31   C24    C23    C45    H451     180.000   20.000   3
 RAP      var_32   C24    C23    C22    C21     -140.514   20.000   1
 RAP      CONST_2  C23    C22    C21    C20      179.555    0.000   0
 RAP      var_33   C22    C21    C20    C19     -177.868   20.000   1
 RAP      CONST_3  C21    C20    C19    C18      177.136    0.000   0
 RAP      var_34   C20    C19    C18    C17     -178.970   20.000   1
 RAP      CONST_4  C19    C18    C17    C16      178.300    0.000   0
 RAP      var_35   C18    C17    C44    H441     -64.670   20.000   1
 RAP      var_36   C18    C17    C16    C15     -121.962   20.000   3
 RAP      var_37   C17    C16    O7     C50      -90.002   20.000   1
 RAP      var_38   C16    O7     C50    H501     180.000   20.000   1
 RAP      var_39   C17    C16    C15    C14      151.698   20.000   3
 RAP      var_40   C16    C15    C14    O5       -74.657   20.000   3
 RAP      var_41   C15    C14    C13    C12      180.000   20.000   3
 RAP      var_42   C14    C13    C12    C11       60.000   20.000   3
 RAP      var_43   C13    C12    C11    C43      180.000   20.000   3
 RAP      var_44   C12    C11    C43    H431     -60.004   20.000   3
 RAP      var_45   C15    C14    O5     C10      180.000   20.000   1
 RAP      var_46   C14    O5     C10    C9       180.000   20.000   1
 RAP      var_47   O5     C10    C11    C12       60.000   20.000   1
 RAP      var_48   O5     C10    O6     HO6       59.353   20.000   1
 RAP      var_49   O5     C10    C9     C8       -84.814   20.000   1
 RAP      var_50   C10    C9     C8     N7      -154.536   20.000   1
 RAP      CONST_5  C9     C8     N7     C6         0.000    0.000   0
 RAP      var_51   C8     N7     C6     C5       120.000   20.000   1
 RAP      var_52   N7     C6     C5     C4        60.000   20.000   3
 RAP      var_53   C6     C5     C4     C3       -60.000   20.000   3
 RAP      var_54   C5     C4     C3     C2        60.000   20.000   3
 RAP      var_55   C4     C3     C2     C1       180.000   20.000   3
 RAP      var_56   C3     C2     N7     C8      -120.000   20.000   3
 RAP      var_57   C3     C2     C1     O2       128.131   20.000   3
 RAP      var_58   C2     C1     O1     C34      177.042   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
 RAP      chir_01  C2     C1     C3     N7        positiv
 RAP      chir_02  C10    C9     O5     O6        negativ
 RAP      chir_03  C11    C10    C12    C43       negativ
 RAP      chir_04  C14    O5     C13    C15       negativ
 RAP      chir_05  C16    C15    O7     C17       positiv
 RAP      chir_06  C23    C22    C24    C45       positiv
 RAP      chir_07  C25    C24    C26    C46       positiv
 RAP      chir_08  C27    C26    O9     C28       positiv
 RAP      chir_09  C28    C27    O10    C29       positiv
 RAP      chir_10  C31    C30    C32    C48       positiv
 RAP      chir_11  C34    O1     C33    C35       negativ
 RAP      chir_12  C35    C34    C36    C49       negativ
 RAP      chir_13  C37    C36    C38    C42       negativ
 RAP      chir_14  C39    C38    O12    C40       negativ
 RAP      chir_15  C40    C39    O13    C41       positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 RAP      plan-1    C1        0.020
 RAP      plan-1    O1        0.020
 RAP      plan-1    O2        0.020
 RAP      plan-1    C2        0.020
 RAP      plan-2    N7        0.020
 RAP      plan-2    C2        0.020
 RAP      plan-2    C6        0.020
 RAP      plan-2    C8        0.020
 RAP      plan-3    C8        0.020
 RAP      plan-3    N7        0.020
 RAP      plan-3    O3        0.020
 RAP      plan-3    C9        0.020
 RAP      plan-4    C9        0.020
 RAP      plan-4    C8        0.020
 RAP      plan-4    O4        0.020
 RAP      plan-4    C10       0.020
 RAP      plan-5    C17       0.020
 RAP      plan-5    C16       0.020
 RAP      plan-5    C18       0.020
 RAP      plan-5    C44       0.020
 RAP      plan-5    C19       0.020
 RAP      plan-5    H18       0.020
 RAP      plan-5    H19       0.020
 RAP      plan-6    C19       0.020
 RAP      plan-6    C18       0.020
 RAP      plan-6    C20       0.020
 RAP      plan-6    H19       0.020
 RAP      plan-6    C21       0.020
 RAP      plan-6    H20       0.020
 RAP      plan-6    H18       0.020
 RAP      plan-6    H21       0.020
 RAP      plan-7    C21       0.020
 RAP      plan-7    C20       0.020
 RAP      plan-7    C22       0.020
 RAP      plan-7    H21       0.020
 RAP      plan-7    C23       0.020
 RAP      plan-7    H22       0.020
 RAP      plan-7    H20       0.020
 RAP      plan-8    C26       0.020
 RAP      plan-8    C25       0.020
 RAP      plan-8    O8        0.020
 RAP      plan-8    C27       0.020
 RAP      plan-9    C29       0.020
 RAP      plan-9    C28       0.020
 RAP      plan-9    C30       0.020
 RAP      plan-9    C47       0.020
 RAP      plan-9    C31       0.020
 RAP      plan-9    H30       0.020
 RAP      plan-10   C32       0.020
 RAP      plan-10   C31       0.020
 RAP      plan-10   O11       0.020
 RAP      plan-10   C33       0.020
