#
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
RPX      RPX 'C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSA' non-polymer       143  66 .
#
data_comp_RPX
#
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
 RPX           O11    O    O         0.000      0.000    0.000    0.000
 RPX           C32    C    C         0.000      0.832    0.842   -0.310
 RPX           C33    C    CH2       0.000      2.198    0.353   -0.670
 RPX           H331   H    H         0.000      2.734    0.109    0.250
 RPX           H332   H    H         0.000      2.725    1.153   -1.196
 RPX           C34    C    CH1       0.000      2.129   -0.870   -1.553
 RPX           H34    H    H         0.000      1.226   -1.447   -1.306
 RPX           C35    C    CH1       0.000      2.078   -0.456   -2.998
 RPX           H35    H    H         0.000      2.020   -1.421   -3.520
 RPX           C49    C    CH3       0.000      3.382    0.125   -3.526
 RPX           H493   H    H         0.000      4.170   -0.560   -3.349
 RPX           H492   H    H         0.000      3.294    0.300   -4.567
 RPX           H491   H    H         0.000      3.588    1.037   -3.030
 RPX           C36    C    CH2       0.000      0.820    0.238   -3.454
 RPX           H361   H    H         0.000      0.798    1.239   -3.019
 RPX           H362   H    H         0.000     -0.040   -0.332   -3.097
 RPX           C37    C    CR6       0.000      0.770    0.340   -4.980
 RPX           C38    C    CR16      0.000      1.385    1.435   -5.589
 RPX           H38    H    H         0.000      1.893    2.145   -4.948
 RPX           C39    C    CR6       0.000      1.395    1.682   -6.949
 RPX           C40    C    CR6       0.000      0.667    0.753   -7.833
 RPX           C41    C    CR16      0.000      0.041   -0.316   -7.189
 RPX           H41    H    H         0.000     -0.499   -1.028   -7.801
 RPX           C42    C    CR16      0.000      0.064   -0.530   -5.800
 RPX           H42    H    H         0.000     -0.467   -1.370   -5.370
 RPX           O13    O    OH1       0.000      0.599    0.881   -9.186
 RPX           HO3    H    H         0.000     -0.170    1.419   -9.420
 RPX           O12    O    O2        0.000      2.055    2.760   -7.426
 RPX           C52    C    CH3       0.000      2.878    3.675   -6.715
 RPX           H523   H    H         0.000      2.309    4.142   -5.954
 RPX           H522   H    H         0.000      3.690    3.153   -6.279
 RPX           H521   H    H         0.000      3.247    4.409   -7.382
 RPX           O1     O    O2        0.000      3.288   -1.674   -1.311
 RPX           C31    C    CH1       0.000      0.488    2.276   -0.243
 RPX           H31    H    H         0.000      0.093    2.588   -1.220
 RPX           C48    C    CH3       0.000      1.698    3.133    0.089
 RPX           H483   H    H         0.000      1.408    4.151    0.127
 RPX           H482   H    H         0.000      2.089    2.842    1.029
 RPX           H481   H    H         0.000      2.437    3.004   -0.658
 RPX           C30    C    CH2       0.000     -0.586    2.495    0.808
 RPX           H301   H    H         0.000     -0.456    3.516    1.172
 RPX           H302   H    H         0.000     -0.373    1.792    1.617
 RPX           C29    C    CH1       0.000     -2.007    2.304    0.334
 RPX           H29    H    H         0.000     -2.094    1.306   -0.117
 RPX           C47    C    CH3       0.000     -2.250    3.343   -0.742
 RPX           H473   H    H         0.000     -3.154    3.121   -1.247
 RPX           H472   H    H         0.000     -2.319    4.301   -0.297
 RPX           H471   H    H         0.000     -1.447    3.330   -1.431
 RPX           C28    C    CH1       0.000     -2.993    2.404    1.477
 RPX           H28    H    H         0.000     -2.644    1.784    2.315
 RPX           O10    O    OH1       0.000     -3.143    3.763    1.919
 RPX           HO1    H    H         0.000     -3.777    3.798    2.649
 RPX           C27    C    CH1       0.000     -4.407    1.989    1.097
 RPX           H27    H    H         0.000     -5.107    2.742    1.486
 RPX           O9     O    O2        0.000     -4.574    1.905   -0.304
 RPX           C51    C    CH3       0.000     -5.381    2.765   -1.104
 RPX           H513   H    H         0.000     -6.348    2.837   -0.678
 RPX           H512   H    H         0.000     -4.940    3.727   -1.143
 RPX           H511   H    H         0.000     -5.455    2.370   -2.083
 RPX           C26    C    C         0.000     -4.709    0.677    1.750
 RPX           O8     O    O         0.000     -4.055    0.316    2.720
 RPX           C25    C    CH1       0.000     -5.852   -0.154    1.272
 RPX           H25    H    H         0.000     -5.601   -0.642    0.320
 RPX           C46    C    CH3       0.000     -7.075    0.728    1.111
 RPX           H463   H    H         0.000     -7.928    0.121    0.954
 RPX           H462   H    H         0.000     -7.209    1.307    1.986
 RPX           H461   H    H         0.000     -6.938    1.369    0.279
 RPX           C24    C    CH2       0.000     -6.135   -1.193    2.344
 RPX           H241   H    H         0.000     -6.445   -0.675    3.254
 RPX           H242   H    H         0.000     -5.215   -1.748    2.538
 RPX           C23    C    CH1       0.000     -7.219   -2.148    1.912
 RPX           H23    H    H         0.000     -7.266   -2.128    0.814
 RPX           C45    C    CH3       0.000     -8.616   -1.867    2.443
 RPX           H453   H    H         0.000     -8.604   -1.899    3.501
 RPX           H452   H    H         0.000     -8.929   -0.908    2.122
 RPX           H451   H    H         0.000     -9.286   -2.599    2.074
 RPX           C22    C    C1        0.000     -6.946   -3.577    2.340
 RPX           H22    H    H         0.000     -7.272   -3.907    3.312
 RPX           C21    C    C1        0.000     -6.310   -4.437    1.535
 RPX           H21    H    H         0.000     -5.985   -4.139    0.552
 RPX           C20    C    C1        0.000     -6.063   -5.814    2.034
 RPX           H20    H    H         0.000     -6.506   -6.146    2.958
 RPX           C19    C    C1        0.000     -5.287   -6.631    1.327
 RPX           H19    H    H         0.000     -4.926   -6.240    0.391
 RPX           C18    C    C1        0.000     -4.865   -7.976    1.652
 RPX           H18    H    H         0.000     -5.344   -8.489    2.468
 RPX           C17    C    C         0.000     -3.886   -8.612    0.961
 RPX           C44    C    CH3       0.000     -3.548   -9.974    1.500
 RPX           H443   H    H         0.000     -3.719  -10.703    0.752
 RPX           H442   H    H         0.000     -2.529   -9.997    1.788
 RPX           H441   H    H         0.000     -4.157  -10.182    2.341
 RPX           C16    C    CH1       0.000     -3.248   -8.137   -0.314
 RPX           H16    H    H         0.000     -3.761   -8.496   -1.217
 RPX           O7     O    O2        0.000     -3.202   -6.724   -0.219
 RPX           C50    C    CH2       0.000     -3.563   -5.885   -1.284
 RPX           H501   H    H         0.000     -4.608   -6.088   -1.529
 RPX           H502   H    H         0.000     -2.933   -6.140   -2.138
 RPX           C53    C    CH3       0.000     -3.396   -4.413   -0.951
 RPX           H533   H    H         0.000     -4.007   -4.165   -0.122
 RPX           H532   H    H         0.000     -2.382   -4.217   -0.713
 RPX           H531   H    H         0.000     -3.681   -3.827   -1.786
 RPX           C15    C    CH2       0.000     -1.782   -8.561   -0.242
 RPX           H151   H    H         0.000     -1.765   -9.631   -0.026
 RPX           H152   H    H         0.000     -1.327   -8.015    0.587
 RPX           C14    C    CH1       0.000     -1.011   -8.290   -1.507
 RPX           H14    H    H         0.000     -1.537   -7.489   -2.047
 RPX           C13    C    CH2       0.000     -1.021   -9.506   -2.388
 RPX           H131   H    H         0.000     -2.052   -9.798   -2.599
 RPX           H132   H    H         0.000     -0.506  -10.328   -1.885
 RPX           C12    C    CH2       0.000     -0.301   -9.178   -3.703
 RPX           H121   H    H         0.000     -0.919   -8.450   -4.234
 RPX           H122   H    H         0.000     -0.252  -10.103   -4.281
 RPX           C11    C    CH1       0.000      1.105   -8.616   -3.521
 RPX           H11    H    H         0.000      1.674   -9.401   -3.003
 RPX           C43    C    CH3       0.000      1.836   -8.374   -4.828
 RPX           H433   H    H         0.000      1.290   -7.681   -5.413
 RPX           H432   H    H         0.000      2.799   -7.987   -4.625
 RPX           H431   H    H         0.000      1.925   -9.288   -5.355
 RPX           O5     O    O2        0.000      0.364   -7.899   -1.395
 RPX           C10    C    CT        0.000      1.091   -7.438   -2.586
 RPX           O6     O    OH1       0.000      0.450   -6.284   -3.165
 RPX           HO6    H    H         0.000      0.926   -6.014   -3.963
 RPX           C9     C    C         0.000      2.468   -7.119   -2.028
 RPX           O4     O    O         0.000      3.178   -8.003   -1.579
 RPX           C8     C    C         0.000      2.822   -5.713   -1.961
 RPX           O3     O    O         0.000      1.918   -4.898   -1.985
 RPX           N7     N    N         0.000      4.077   -5.324   -1.819
 RPX           C6     C    CH2       0.000      5.217   -6.198   -1.629
 RPX           H6_1   H    H         0.000      4.882   -7.236   -1.583
 RPX           H6_2   H    H         0.000      5.728   -5.940   -0.699
 RPX           C5     C    CH2       0.000      6.168   -6.026   -2.793
 RPX           H5_1   H    H         0.000      5.650   -6.283   -3.720
 RPX           H5_2   H    H         0.000      7.023   -6.691   -2.659
 RPX           C4     C    CH2       0.000      6.641   -4.609   -2.862
 RPX           H4_1   H    H         0.000      7.232   -4.468   -3.769
 RPX           H4_2   H    H         0.000      7.259   -4.390   -1.988
 RPX           C3     C    CH2       0.000      5.446   -3.677   -2.885
 RPX           H3_1   H    H         0.000      4.946   -3.818   -3.846
 RPX           H3_2   H    H         0.000      5.832   -2.657   -2.823
 RPX           C2     C    CH1       0.000      4.450   -3.918   -1.750
 RPX           H2     H    H         0.000      4.942   -3.719   -0.787
 RPX           C1     C    C         0.000      3.289   -2.970   -1.921
 RPX           O2     O    O         0.000      2.350   -3.330   -2.615
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
 RPX      O11    n/a    C32    START
 RPX      C32    O11    C31    .
 RPX      C33    C32    C34    .
 RPX      H331   C33    .      .
 RPX      H332   C33    .      .
 RPX      C34    C33    O1     .
 RPX      H34    C34    .      .
 RPX      C35    C34    C36    .
 RPX      H35    C35    .      .
 RPX      C49    C35    H491   .
 RPX      H493   C49    .      .
 RPX      H492   C49    .      .
 RPX      H491   C49    .      .
 RPX      C36    C35    C37    .
 RPX      H361   C36    .      .
 RPX      H362   C36    .      .
 RPX      C37    C36    C38    .
 RPX      C38    C37    C39    .
 RPX      H38    C38    .      .
 RPX      C39    C38    O12    .
 RPX      C40    C39    O13    .
 RPX      C41    C40    C42    .
 RPX      H41    C41    .      .
 RPX      C42    C41    H42    .
 RPX      H42    C42    .      .
 RPX      O13    C40    HO3    .
 RPX      HO3    O13    .      .
 RPX      O12    C39    C52    .
 RPX      C52    O12    H521   .
 RPX      H523   C52    .      .
 RPX      H522   C52    .      .
 RPX      H521   C52    .      .
 RPX      O1     C34    .      .
 RPX      C31    C32    C30    .
 RPX      H31    C31    .      .
 RPX      C48    C31    H481   .
 RPX      H483   C48    .      .
 RPX      H482   C48    .      .
 RPX      H481   C48    .      .
 RPX      C30    C31    C29    .
 RPX      H301   C30    .      .
 RPX      H302   C30    .      .
 RPX      C29    C30    C28    .
 RPX      H29    C29    .      .
 RPX      C47    C29    H471   .
 RPX      H473   C47    .      .
 RPX      H472   C47    .      .
 RPX      H471   C47    .      .
 RPX      C28    C29    C27    .
 RPX      H28    C28    .      .
 RPX      O10    C28    HO1    .
 RPX      HO1    O10    .      .
 RPX      C27    C28    C26    .
 RPX      H27    C27    .      .
 RPX      O9     C27    C51    .
 RPX      C51    O9     H511   .
 RPX      H513   C51    .      .
 RPX      H512   C51    .      .
 RPX      H511   C51    .      .
 RPX      C26    C27    C25    .
 RPX      O8     C26    .      .
 RPX      C25    C26    C24    .
 RPX      H25    C25    .      .
 RPX      C46    C25    H461   .
 RPX      H463   C46    .      .
 RPX      H462   C46    .      .
 RPX      H461   C46    .      .
 RPX      C24    C25    C23    .
 RPX      H241   C24    .      .
 RPX      H242   C24    .      .
 RPX      C23    C24    C22    .
 RPX      H23    C23    .      .
 RPX      C45    C23    H451   .
 RPX      H453   C45    .      .
 RPX      H452   C45    .      .
 RPX      H451   C45    .      .
 RPX      C22    C23    C21    .
 RPX      H22    C22    .      .
 RPX      C21    C22    C20    .
 RPX      H21    C21    .      .
 RPX      C20    C21    C19    .
 RPX      H20    C20    .      .
 RPX      C19    C20    C18    .
 RPX      H19    C19    .      .
 RPX      C18    C19    C17    .
 RPX      H18    C18    .      .
 RPX      C17    C18    C16    .
 RPX      C44    C17    H441   .
 RPX      H443   C44    .      .
 RPX      H442   C44    .      .
 RPX      H441   C44    .      .
 RPX      C16    C17    C15    .
 RPX      H16    C16    .      .
 RPX      O7     C16    C50    .
 RPX      C50    O7     C53    .
 RPX      H501   C50    .      .
 RPX      H502   C50    .      .
 RPX      C53    C50    H531   .
 RPX      H533   C53    .      .
 RPX      H532   C53    .      .
 RPX      H531   C53    .      .
 RPX      C15    C16    C14    .
 RPX      H151   C15    .      .
 RPX      H152   C15    .      .
 RPX      C14    C15    O5     .
 RPX      H14    C14    .      .
 RPX      C13    C14    C12    .
 RPX      H131   C13    .      .
 RPX      H132   C13    .      .
 RPX      C12    C13    C11    .
 RPX      H121   C12    .      .
 RPX      H122   C12    .      .
 RPX      C11    C12    C43    .
 RPX      H11    C11    .      .
 RPX      C43    C11    H431   .
 RPX      H433   C43    .      .
 RPX      H432   C43    .      .
 RPX      H431   C43    .      .
 RPX      O5     C14    C10    .
 RPX      C10    O5     C9     .
 RPX      O6     C10    HO6    .
 RPX      HO6    O6     .      .
 RPX      C9     C10    C8     .
 RPX      O4     C9     .      .
 RPX      C8     C9     N7     .
 RPX      O3     C8     .      .
 RPX      N7     C8     C6     .
 RPX      C6     N7     C5     .
 RPX      H6_1   C6     .      .
 RPX      H6_2   C6     .      .
 RPX      C5     C6     C4     .
 RPX      H5_1   C5     .      .
 RPX      H5_2   C5     .      .
 RPX      C4     C5     C3     .
 RPX      H4_1   C4     .      .
 RPX      H4_2   C4     .      .
 RPX      C3     C4     C2     .
 RPX      H3_1   C3     .      .
 RPX      H3_2   C3     .      .
 RPX      C2     C3     C1     .
 RPX      H2     C2     .      .
 RPX      C1     C2     O2     .
 RPX      O2     C1     .      END
 RPX      C1     O1     .    ADD
 RPX      C2     N7     .    ADD
 RPX      C10    C11    .    ADD
 RPX      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
 RPX      C1     O1        single      1.454    0.020
 RPX      O2     C1        double      1.220    0.020
 RPX      C1     C2        single      1.500    0.020
 RPX      O1     C34       single      1.426    0.020
 RPX      C2     C3        single      1.524    0.020
 RPX      C2     N7        single      1.455    0.020
 RPX      H2     C2        single      1.099    0.020
 RPX      C3     C4        single      1.524    0.020
 RPX      H3_1   C3        single      1.092    0.020
 RPX      H3_2   C3        single      1.092    0.020
 RPX      C4     C5        single      1.524    0.020
 RPX      H4_1   C4        single      1.092    0.020
 RPX      H4_2   C4        single      1.092    0.020
 RPX      C5     C6        single      1.524    0.020
 RPX      H5_1   C5        single      1.092    0.020
 RPX      H5_2   C5        single      1.092    0.020
 RPX      C6     N7        single      1.455    0.020
 RPX      H6_1   C6        single      1.092    0.020
 RPX      H6_2   C6        single      1.092    0.020
 RPX      N7     C8        single      1.330    0.020
 RPX      O3     C8        double      1.220    0.020
 RPX      C8     C9        single      1.460    0.020
 RPX      O4     C9        double      1.220    0.020
 RPX      C9     C10       single      1.507    0.020
 RPX      C10    O5        single      1.426    0.020
 RPX      O6     C10       single      1.432    0.020
 RPX      C10    C11       single      1.524    0.020
 RPX      O5     C14       single      1.426    0.020
 RPX      HO6    O6        single      0.967    0.020
 RPX      C11    C12       single      1.524    0.020
 RPX      C43    C11       single      1.524    0.020
 RPX      H11    C11       single      1.099    0.020
 RPX      C12    C13       single      1.524    0.020
 RPX      H121   C12       single      1.092    0.020
 RPX      H122   C12       single      1.092    0.020
 RPX      C13    C14       single      1.524    0.020
 RPX      H131   C13       single      1.092    0.020
 RPX      H132   C13       single      1.092    0.020
 RPX      C14    C15       single      1.524    0.020
 RPX      H14    C14       single      1.099    0.020
 RPX      C15    C16       single      1.524    0.020
 RPX      H151   C15       single      1.092    0.020
 RPX      H152   C15       single      1.092    0.020
 RPX      O7     C16       single      1.426    0.020
 RPX      C16    C17       single      1.500    0.020
 RPX      H16    C16       single      1.099    0.020
 RPX      C50    O7        single      1.426    0.020
 RPX      C17    C18       double      1.340    0.020
 RPX      C44    C17       single      1.500    0.020
 RPX      C18    C19       single      1.460    0.020
 RPX      H18    C18       single      1.077    0.020
 RPX      C19    C20       double      1.330    0.020
 RPX      H19    C19       single      1.077    0.020
 RPX      C20    C21       single      1.460    0.020
 RPX      H20    C20       single      1.077    0.020
 RPX      C21    C22       double      1.330    0.020
 RPX      H21    C21       single      1.077    0.020
 RPX      C22    C23       single      1.510    0.020
 RPX      H22    C22       single      1.077    0.020
 RPX      C23    C24       single      1.524    0.020
 RPX      C45    C23       single      1.524    0.020
 RPX      H23    C23       single      1.099    0.020
 RPX      C24    C25       single      1.524    0.020
 RPX      H241   C24       single      1.092    0.020
 RPX      H242   C24       single      1.092    0.020
 RPX      C25    C26       single      1.500    0.020
 RPX      C46    C25       single      1.524    0.020
 RPX      H25    C25       single      1.099    0.020
 RPX      O8     C26       double      1.220    0.020
 RPX      C26    C27       single      1.500    0.020
 RPX      O9     C27       single      1.426    0.020
 RPX      C27    C28       single      1.524    0.020
 RPX      H27    C27       single      1.099    0.020
 RPX      C51    O9        single      1.426    0.020
 RPX      O10    C28       single      1.432    0.020
 RPX      C28    C29       single      1.524    0.020
 RPX      H28    C28       single      1.099    0.020
 RPX      HO1    O10       single      0.967    0.020
 RPX      C29    C30       single      1.524    0.020
 RPX      C47    C29       single      1.524    0.020
 RPX      H29    C29       single      1.099    0.020
 RPX      C30    C31       single      1.524    0.020
 RPX      H301   C30       single      1.092    0.020
 RPX      H302   C30       single      1.092    0.020
 RPX      C31    C32       single      1.500    0.020
 RPX      C48    C31       single      1.524    0.020
 RPX      H31    C31       single      1.099    0.020
 RPX      C32    O11       double      1.220    0.020
 RPX      C33    C32       single      1.510    0.020
 RPX      C34    C33       single      1.524    0.020
 RPX      H331   C33       single      1.092    0.020
 RPX      H332   C33       single      1.092    0.020
 RPX      C35    C34       single      1.524    0.020
 RPX      H34    C34       single      1.099    0.020
 RPX      C36    C35       single      1.524    0.020
 RPX      C49    C35       single      1.524    0.020
 RPX      H35    C35       single      1.099    0.020
 RPX      C37    C36       single      1.511    0.020
 RPX      H361   C36       single      1.092    0.020
 RPX      H362   C36       single      1.092    0.020
 RPX      C38    C37       double      1.390    0.020
 RPX      C37    C42       single      1.390    0.020
 RPX      C39    C38       single      1.390    0.020
 RPX      H38    C38       single      1.083    0.020
 RPX      O12    C39       single      1.370    0.020
 RPX      C40    C39       double      1.487    0.020
 RPX      C52    O12       single      1.426    0.020
 RPX      O13    C40       single      1.362    0.020
 RPX      C41    C40       single      1.390    0.020
 RPX      HO3    O13       single      0.967    0.020
 RPX      C42    C41       double      1.390    0.020
 RPX      H41    C41       single      1.083    0.020
 RPX      H42    C42       single      1.083    0.020
 RPX      H431   C43       single      1.059    0.020
 RPX      H432   C43       single      1.059    0.020
 RPX      H433   C43       single      1.059    0.020
 RPX      H441   C44       single      1.059    0.020
 RPX      H442   C44       single      1.059    0.020
 RPX      H443   C44       single      1.059    0.020
 RPX      H451   C45       single      1.059    0.020
 RPX      H452   C45       single      1.059    0.020
 RPX      H453   C45       single      1.059    0.020
 RPX      H461   C46       single      1.059    0.020
 RPX      H462   C46       single      1.059    0.020
 RPX      H463   C46       single      1.059    0.020
 RPX      H471   C47       single      1.059    0.020
 RPX      H472   C47       single      1.059    0.020
 RPX      H473   C47       single      1.059    0.020
 RPX      H481   C48       single      1.059    0.020
 RPX      H482   C48       single      1.059    0.020
 RPX      H483   C48       single      1.059    0.020
 RPX      H491   C49       single      1.059    0.020
 RPX      H492   C49       single      1.059    0.020
 RPX      H493   C49       single      1.059    0.020
 RPX      C53    C50       single      1.513    0.020
 RPX      H501   C50       single      1.092    0.020
 RPX      H502   C50       single      1.092    0.020
 RPX      H511   C51       single      1.059    0.020
 RPX      H512   C51       single      1.059    0.020
 RPX      H513   C51       single      1.059    0.020
 RPX      H521   C52       single      1.059    0.020
 RPX      H522   C52       single      1.059    0.020
 RPX      H523   C52       single      1.059    0.020
 RPX      H531   C53       single      1.059    0.020
 RPX      H532   C53       single      1.059    0.020
 RPX      H533   C53       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
 RPX      O11    C32    C33     120.500    3.000
 RPX      O11    C32    C31     120.500    3.000
 RPX      C33    C32    C31     120.000    3.000
 RPX      C32    C33    H331    109.470    3.000
 RPX      C32    C33    H332    109.470    3.000
 RPX      C32    C33    C34     109.470    3.000
 RPX      H331   C33    H332    107.900    3.000
 RPX      H331   C33    C34     109.470    3.000
 RPX      H332   C33    C34     109.470    3.000
 RPX      C33    C34    H34     108.340    3.000
 RPX      C33    C34    C35     111.000    3.000
 RPX      C33    C34    O1      109.470    3.000
 RPX      H34    C34    C35     108.340    3.000
 RPX      H34    C34    O1      109.470    3.000
 RPX      C35    C34    O1      109.470    3.000
 RPX      C34    C35    H35     108.340    3.000
 RPX      C34    C35    C49     111.000    3.000
 RPX      C34    C35    C36     111.000    3.000
 RPX      H35    C35    C49     108.340    3.000
 RPX      H35    C35    C36     108.340    3.000
 RPX      C49    C35    C36     111.000    3.000
 RPX      C35    C49    H493    109.470    3.000
 RPX      C35    C49    H492    109.470    3.000
 RPX      C35    C49    H491    109.470    3.000
 RPX      H493   C49    H492    109.470    3.000
 RPX      H493   C49    H491    109.470    3.000
 RPX      H492   C49    H491    109.470    3.000
 RPX      C35    C36    H361    109.470    3.000
 RPX      C35    C36    H362    109.470    3.000
 RPX      C35    C36    C37     109.470    3.000
 RPX      H361   C36    H362    107.900    3.000
 RPX      H361   C36    C37     109.470    3.000
 RPX      H362   C36    C37     109.470    3.000
 RPX      C36    C37    C38     120.000    3.000
 RPX      C36    C37    C42     120.000    3.000
 RPX      C38    C37    C42     120.000    3.000
 RPX      C37    C38    H38     120.000    3.000
 RPX      C37    C38    C39     120.000    3.000
 RPX      H38    C38    C39     120.000    3.000
 RPX      C38    C39    C40     120.000    3.000
 RPX      C38    C39    O12     120.000    3.000
 RPX      C40    C39    O12     120.000    3.000
 RPX      C39    C40    C41     120.000    3.000
 RPX      C39    C40    O13     120.000    3.000
 RPX      C41    C40    O13     120.000    3.000
 RPX      C40    C41    H41     120.000    3.000
 RPX      C40    C41    C42     120.000    3.000
 RPX      H41    C41    C42     120.000    3.000
 RPX      C41    C42    H42     120.000    3.000
 RPX      C41    C42    C37     120.000    3.000
 RPX      H42    C42    C37     120.000    3.000
 RPX      C40    O13    HO3     109.470    3.000
 RPX      C39    O12    C52     120.000    3.000
 RPX      O12    C52    H523    109.470    3.000
 RPX      O12    C52    H522    109.470    3.000
 RPX      O12    C52    H521    109.470    3.000
 RPX      H523   C52    H522    109.470    3.000
 RPX      H523   C52    H521    109.470    3.000
 RPX      H522   C52    H521    109.470    3.000
 RPX      C34    O1     C1      111.800    3.000
 RPX      C32    C31    H31     108.810    3.000
 RPX      C32    C31    C48     109.470    3.000
 RPX      C32    C31    C30     109.470    3.000
 RPX      H31    C31    C48     108.340    3.000
 RPX      H31    C31    C30     108.340    3.000
 RPX      C48    C31    C30     111.000    3.000
 RPX      C31    C48    H483    109.470    3.000
 RPX      C31    C48    H482    109.470    3.000
 RPX      C31    C48    H481    109.470    3.000
 RPX      H483   C48    H482    109.470    3.000
 RPX      H483   C48    H481    109.470    3.000
 RPX      H482   C48    H481    109.470    3.000
 RPX      C31    C30    H301    109.470    3.000
 RPX      C31    C30    H302    109.470    3.000
 RPX      C31    C30    C29     111.000    3.000
 RPX      H301   C30    H302    107.900    3.000
 RPX      H301   C30    C29     109.470    3.000
 RPX      H302   C30    C29     109.470    3.000
 RPX      C30    C29    H29     108.340    3.000
 RPX      C30    C29    C47     111.000    3.000
 RPX      C30    C29    C28     111.000    3.000
 RPX      H29    C29    C47     108.340    3.000
 RPX      H29    C29    C28     108.340    3.000
 RPX      C47    C29    C28     111.000    3.000
 RPX      C29    C47    H473    109.470    3.000
 RPX      C29    C47    H472    109.470    3.000
 RPX      C29    C47    H471    109.470    3.000
 RPX      H473   C47    H472    109.470    3.000
 RPX      H473   C47    H471    109.470    3.000
 RPX      H472   C47    H471    109.470    3.000
 RPX      C29    C28    H28     108.340    3.000
 RPX      C29    C28    O10     109.470    3.000
 RPX      C29    C28    C27     111.000    3.000
 RPX      H28    C28    O10     109.470    3.000
 RPX      H28    C28    C27     108.340    3.000
 RPX      O10    C28    C27     109.470    3.000
 RPX      C28    O10    HO1     109.470    3.000
 RPX      C28    C27    H27     108.340    3.000
 RPX      C28    C27    O9      109.470    3.000
 RPX      C28    C27    C26     109.470    3.000
 RPX      H27    C27    O9      109.470    3.000
 RPX      H27    C27    C26     108.810    3.000
 RPX      O9     C27    C26     109.470    3.000
 RPX      C27    O9     C51     111.800    3.000
 RPX      O9     C51    H513    109.470    3.000
 RPX      O9     C51    H512    109.470    3.000
 RPX      O9     C51    H511    109.470    3.000
 RPX      H513   C51    H512    109.470    3.000
 RPX      H513   C51    H511    109.470    3.000
 RPX      H512   C51    H511    109.470    3.000
 RPX      C27    C26    O8      120.500    3.000
 RPX      C27    C26    C25     120.000    3.000
 RPX      O8     C26    C25     120.500    3.000
 RPX      C26    C25    H25     108.810    3.000
 RPX      C26    C25    C46     109.470    3.000
 RPX      C26    C25    C24     109.470    3.000
 RPX      H25    C25    C46     108.340    3.000
 RPX      H25    C25    C24     108.340    3.000
 RPX      C46    C25    C24     111.000    3.000
 RPX      C25    C46    H463    109.470    3.000
 RPX      C25    C46    H462    109.470    3.000
 RPX      C25    C46    H461    109.470    3.000
 RPX      H463   C46    H462    109.470    3.000
 RPX      H463   C46    H461    109.470    3.000
 RPX      H462   C46    H461    109.470    3.000
 RPX      C25    C24    H241    109.470    3.000
 RPX      C25    C24    H242    109.470    3.000
 RPX      C25    C24    C23     111.000    3.000
 RPX      H241   C24    H242    107.900    3.000
 RPX      H241   C24    C23     109.470    3.000
 RPX      H242   C24    C23     109.470    3.000
 RPX      C24    C23    H23     108.340    3.000
 RPX      C24    C23    C45     111.000    3.000
 RPX      C24    C23    C22     109.470    3.000
 RPX      H23    C23    C45     108.340    3.000
 RPX      H23    C23    C22     108.810    3.000
 RPX      C45    C23    C22     109.470    3.000
 RPX      C23    C45    H453    109.470    3.000
 RPX      C23    C45    H452    109.470    3.000
 RPX      C23    C45    H451    109.470    3.000
 RPX      H453   C45    H452    109.470    3.000
 RPX      H453   C45    H451    109.470    3.000
 RPX      H452   C45    H451    109.470    3.000
 RPX      C23    C22    H22     120.000    3.000
 RPX      C23    C22    C21     120.000    3.000
 RPX      H22    C22    C21     120.000    3.000
 RPX      C22    C21    H21     120.000    3.000
 RPX      C22    C21    C20     120.000    3.000
 RPX      H21    C21    C20     120.000    3.000
 RPX      C21    C20    H20     120.000    3.000
 RPX      C21    C20    C19     120.000    3.000
 RPX      H20    C20    C19     120.000    3.000
 RPX      C20    C19    H19     120.000    3.000
 RPX      C20    C19    C18     120.000    3.000
 RPX      H19    C19    C18     120.000    3.000
 RPX      C19    C18    H18     120.000    3.000
 RPX      C19    C18    C17     120.000    3.000
 RPX      H18    C18    C17     120.000    3.000
 RPX      C18    C17    C44     120.000    3.000
 RPX      C18    C17    C16     120.000    3.000
 RPX      C44    C17    C16     120.000    3.000
 RPX      C17    C44    H443    109.470    3.000
 RPX      C17    C44    H442    109.470    3.000
 RPX      C17    C44    H441    109.470    3.000
 RPX      H443   C44    H442    109.470    3.000
 RPX      H443   C44    H441    109.470    3.000
 RPX      H442   C44    H441    109.470    3.000
 RPX      C17    C16    H16     108.810    3.000
 RPX      C17    C16    O7      109.470    3.000
 RPX      C17    C16    C15     109.470    3.000
 RPX      H16    C16    O7      109.470    3.000
 RPX      H16    C16    C15     108.340    3.000
 RPX      O7     C16    C15     109.470    3.000
 RPX      C16    O7     C50     111.800    3.000
 RPX      O7     C50    H501    109.470    3.000
 RPX      O7     C50    H502    109.470    3.000
 RPX      O7     C50    C53     109.470    3.000
 RPX      H501   C50    H502    107.900    3.000
 RPX      H501   C50    C53     109.470    3.000
 RPX      H502   C50    C53     109.470    3.000
 RPX      C50    C53    H533    109.470    3.000
 RPX      C50    C53    H532    109.470    3.000
 RPX      C50    C53    H531    109.470    3.000
 RPX      H533   C53    H532    109.470    3.000
 RPX      H533   C53    H531    109.470    3.000
 RPX      H532   C53    H531    109.470    3.000
 RPX      C16    C15    H151    109.470    3.000
 RPX      C16    C15    H152    109.470    3.000
 RPX      C16    C15    C14     111.000    3.000
 RPX      H151   C15    H152    107.900    3.000
 RPX      H151   C15    C14     109.470    3.000
 RPX      H152   C15    C14     109.470    3.000
 RPX      C15    C14    H14     108.340    3.000
 RPX      C15    C14    C13     109.470    3.000
 RPX      C15    C14    O5      109.470    3.000
 RPX      H14    C14    C13     108.340    3.000
 RPX      H14    C14    O5      109.470    3.000
 RPX      C13    C14    O5      109.470    3.000
 RPX      C14    C13    H131    109.470    3.000
 RPX      C14    C13    H132    109.470    3.000
 RPX      C14    C13    C12     111.000    3.000
 RPX      H131   C13    H132    107.900    3.000
 RPX      H131   C13    C12     109.470    3.000
 RPX      H132   C13    C12     109.470    3.000
 RPX      C13    C12    H121    109.470    3.000
 RPX      C13    C12    H122    109.470    3.000
 RPX      C13    C12    C11     111.000    3.000
 RPX      H121   C12    H122    107.900    3.000
 RPX      H121   C12    C11     109.470    3.000
 RPX      H122   C12    C11     109.470    3.000
 RPX      C12    C11    H11     108.340    3.000
 RPX      C12    C11    C43     111.000    3.000
 RPX      C12    C11    C10     111.000    3.000
 RPX      H11    C11    C43     108.340    3.000
 RPX      H11    C11    C10     108.340    3.000
 RPX      C43    C11    C10     111.000    3.000
 RPX      C11    C43    H433    109.470    3.000
 RPX      C11    C43    H432    109.470    3.000
 RPX      C11    C43    H431    109.470    3.000
 RPX      H433   C43    H432    109.470    3.000
 RPX      H433   C43    H431    109.470    3.000
 RPX      H432   C43    H431    109.470    3.000
 RPX      C14    O5     C10     111.800    3.000
 RPX      O5     C10    O6      109.470    3.000
 RPX      O5     C10    C9      109.470    3.000
 RPX      O5     C10    C11     109.470    3.000
 RPX      O6     C10    C9      109.470    3.000
 RPX      O6     C10    C11     109.470    3.000
 RPX      C9     C10    C11     109.470    3.000
 RPX      C10    O6     HO6     109.470    3.000
 RPX      C10    C9     O4      120.500    3.000
 RPX      C10    C9     C8      120.000    3.000
 RPX      O4     C9     C8      120.500    3.000
 RPX      C9     C8     O3      120.500    3.000
 RPX      C9     C8     N7      116.500    3.000
 RPX      O3     C8     N7      123.000    3.000
 RPX      C8     N7     C6      127.000    3.000
 RPX      C8     N7     C2      121.000    3.000
 RPX      C6     N7     C2      112.000    3.000
 RPX      N7     C6     H6_1    109.470    3.000
 RPX      N7     C6     H6_2    109.470    3.000
 RPX      N7     C6     C5      105.000    3.000
 RPX      H6_1   C6     H6_2    107.900    3.000
 RPX      H6_1   C6     C5      109.470    3.000
 RPX      H6_2   C6     C5      109.470    3.000
 RPX      C6     C5     H5_1    109.470    3.000
 RPX      C6     C5     H5_2    109.470    3.000
 RPX      C6     C5     C4      111.000    3.000
 RPX      H5_1   C5     H5_2    107.900    3.000
 RPX      H5_1   C5     C4      109.470    3.000
 RPX      H5_2   C5     C4      109.470    3.000
 RPX      C5     C4     H4_1    109.470    3.000
 RPX      C5     C4     H4_2    109.470    3.000
 RPX      C5     C4     C3      111.000    3.000
 RPX      H4_1   C4     H4_2    107.900    3.000
 RPX      H4_1   C4     C3      109.470    3.000
 RPX      H4_2   C4     C3      109.470    3.000
 RPX      C4     C3     H3_1    109.470    3.000
 RPX      C4     C3     H3_2    109.470    3.000
 RPX      C4     C3     C2      111.000    3.000
 RPX      H3_1   C3     H3_2    107.900    3.000
 RPX      H3_1   C3     C2      109.470    3.000
 RPX      H3_2   C3     C2      109.470    3.000
 RPX      C3     C2     H2      108.340    3.000
 RPX      C3     C2     C1      109.470    3.000
 RPX      C3     C2     N7      105.000    3.000
 RPX      H2     C2     C1      108.810    3.000
 RPX      H2     C2     N7      109.470    3.000
 RPX      C1     C2     N7      111.600    3.000
 RPX      C2     C1     O2      120.500    3.000
 RPX      C2     C1     O1      120.000    3.000
 RPX      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
 RPX      var_1    O11    C32    C33    C34       31.589   20.000   3
 RPX      var_2    C32    C33    C34    O1      -147.773   20.000   3
 RPX      var_3    C33    C34    C35    C36      -54.971   20.000   3
 RPX      var_4    C34    C35    C49    H491     -65.542   20.000   3
 RPX      var_5    C34    C35    C36    C37     -177.701   20.000   3
 RPX      var_6    C35    C36    C37    C38      -90.278   20.000   2
 RPX      CONST_1  C36    C37    C42    C41      180.000    0.000   0
 RPX      CONST_2  C36    C37    C38    C39      180.000    0.000   0
 RPX      CONST_3  C37    C38    C39    O12      180.000    0.000   0
 RPX      CONST_4  C38    C39    C40    O13      180.000    0.000   0
 RPX      CONST_5  C39    C40    C41    C42        0.000    0.000   0
 RPX      CONST_6  C40    C41    C42    C37        0.000    0.000   0
 RPX      var_7    C39    C40    O13    HO3      -89.970   20.000   1
 RPX      var_8    C38    C39    O12    C52        0.230   20.000   1
 RPX      var_9    C39    O12    C52    H521     180.000   20.000   1
 RPX      var_10   C33    C34    O1     C1       177.019   20.000   1
 RPX      var_11   O11    C32    C31    C30       36.592   20.000   3
 RPX      var_12   C32    C31    C48    H481      59.998   20.000   3
 RPX      var_13   C32    C31    C30    C29      -83.621   20.000   3
 RPX      var_14   C31    C30    C29    C28      178.561   20.000   3
 RPX      var_15   C30    C29    C47    H471      48.087   20.000   3
 RPX      var_16   C30    C29    C28    C27     -170.775   20.000   3
 RPX      var_17   C29    C28    O10    HO1      180.000   20.000   1
 RPX      var_18   C29    C28    C27    C26      108.046   20.000   3
 RPX      var_19   C28    C27    O9     C51     -114.060   20.000   1
 RPX      var_20   C27    O9     C51    H511    -170.086   20.000   1
 RPX      var_21   C28    C27    C26    C25     -163.734   20.000   3
 RPX      var_22   C27    C26    C25    C24     -166.242   20.000   3
 RPX      var_23   C26    C25    C46    H461      70.787   20.000   3
 RPX      var_24   C26    C25    C24    C23     -172.245   20.000   3
 RPX      var_25   C25    C24    C23    C22      139.201   20.000   3
 RPX      var_26   C24    C23    C45    H451     180.000   20.000   3
 RPX      var_27   C24    C23    C22    C21      -97.500   20.000   1
 RPX      CONST_7  C23    C22    C21    C20     -179.350    0.000   0
 RPX      var_28   C22    C21    C20    C19     -172.225   20.000   1
 RPX      CONST_8  C21    C20    C19    C18     -178.566    0.000   0
 RPX      var_29   C20    C19    C18    C17     -169.455   20.000   1
 RPX      CONST_9  C19    C18    C17    C16        1.092    0.000   0
 RPX      var_30   C18    C17    C44    H441      -0.020   20.000   1
 RPX      var_31   C18    C17    C16    C15      147.561   20.000   3
 RPX      var_32   C17    C16    O7     C50     -132.931   20.000   1
 RPX      var_33   C16    O7     C50    C53      175.710   20.000   1
 RPX      var_34   O7     C50    C53    H531     180.000   20.000   3
 RPX      var_35   C17    C16    C15    C14      166.206   20.000   3
 RPX      var_36   C16    C15    C14    O5       138.664   20.000   3
 RPX      var_37   C15    C14    C13    C12      180.000   20.000   3
 RPX      var_38   C14    C13    C12    C11       60.000   20.000   3
 RPX      var_39   C13    C12    C11    C43      180.000   20.000   3
 RPX      var_40   C12    C11    C43    H431     -60.009   20.000   3
 RPX      var_41   C15    C14    O5     C10      180.000   20.000   1
 RPX      var_42   C14    O5     C10    C9       180.000   20.000   1
 RPX      var_43   O5     C10    C11    C12       60.000   20.000   1
 RPX      var_44   O5     C10    O6     HO6     -178.122   20.000   1
 RPX      var_45   O5     C10    C9     C8      -102.615   20.000   1
 RPX      var_46   C10    C9     C8     N7      -174.765   20.000   1
 RPX      CONST_10 C9     C8     N7     C6         0.000    0.000   0
 RPX      var_47   C8     N7     C6     C5       120.000   20.000   1
 RPX      var_48   N7     C6     C5     C4        60.000   20.000   3
 RPX      var_49   C6     C5     C4     C3       -60.000   20.000   3
 RPX      var_50   C5     C4     C3     C2        60.000   20.000   3
 RPX      var_51   C4     C3     C2     C1       180.000   20.000   3
 RPX      var_52   C3     C2     N7     C8      -120.000   20.000   3
 RPX      var_53   C3     C2     C1     O2        89.537   20.000   3
 RPX      var_54   C2     C1     O1     C34     -178.963   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
 RPX      chir_01  C2     C1     C3     N7        positiv
 RPX      chir_02  C10    C9     O5     O6        negativ
 RPX      chir_03  C11    C10    C12    C43       negativ
 RPX      chir_04  C14    O5     C13    C15       negativ
 RPX      chir_05  C16    C15    O7     C17       positiv
 RPX      chir_06  C23    C22    C24    C45       positiv
 RPX      chir_07  C25    C24    C26    C46       positiv
 RPX      chir_08  C27    C26    O9     C28       positiv
 RPX      chir_09  C28    C27    O10    C29       positiv
 RPX      chir_10  C29    C28    C30    C47       positiv
 RPX      chir_11  C31    C30    C32    C48       positiv
 RPX      chir_12  C34    O1     C33    C35       negativ
 RPX      chir_13  C35    C34    C36    C49       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
 RPX      plan-1    C1        0.020
 RPX      plan-1    O1        0.020
 RPX      plan-1    O2        0.020
 RPX      plan-1    C2        0.020
 RPX      plan-2    N7        0.020
 RPX      plan-2    C2        0.020
 RPX      plan-2    C6        0.020
 RPX      plan-2    C8        0.020
 RPX      plan-3    C8        0.020
 RPX      plan-3    N7        0.020
 RPX      plan-3    O3        0.020
 RPX      plan-3    C9        0.020
 RPX      plan-4    C9        0.020
 RPX      plan-4    C8        0.020
 RPX      plan-4    O4        0.020
 RPX      plan-4    C10       0.020
 RPX      plan-5    C17       0.020
 RPX      plan-5    C16       0.020
 RPX      plan-5    C18       0.020
 RPX      plan-5    C44       0.020
 RPX      plan-5    C19       0.020
 RPX      plan-5    H18       0.020
 RPX      plan-5    H19       0.020
 RPX      plan-6    C19       0.020
 RPX      plan-6    C18       0.020
 RPX      plan-6    C20       0.020
 RPX      plan-6    H19       0.020
 RPX      plan-6    C21       0.020
 RPX      plan-6    H20       0.020
 RPX      plan-6    H18       0.020
 RPX      plan-6    H21       0.020
 RPX      plan-7    C21       0.020
 RPX      plan-7    C20       0.020
 RPX      plan-7    C22       0.020
 RPX      plan-7    H21       0.020
 RPX      plan-7    C23       0.020
 RPX      plan-7    H22       0.020
 RPX      plan-7    H20       0.020
 RPX      plan-8    C26       0.020
 RPX      plan-8    C25       0.020
 RPX      plan-8    O8        0.020
 RPX      plan-8    C27       0.020
 RPX      plan-9    C32       0.020
 RPX      plan-9    C31       0.020
 RPX      plan-9    O11       0.020
 RPX      plan-9    C33       0.020
 RPX      plan-10   C37       0.020
 RPX      plan-10   C36       0.020
 RPX      plan-10   C38       0.020
 RPX      plan-10   C42       0.020
 RPX      plan-10   C39       0.020
 RPX      plan-10   C40       0.020
 RPX      plan-10   C41       0.020
 RPX      plan-10   H38       0.020
 RPX      plan-10   O12       0.020
 RPX      plan-10   O13       0.020
 RPX      plan-10   H41       0.020
 RPX      plan-10   H42       0.020
