File: RFA.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
RFA      RFA '.                                   ' non-polymer       145  70 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RFA
#
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
 RFA           F59    F    F         0.000      0.000    0.000    0.000
 RFA           C55    C    CH1       0.000     -0.594    0.026   -1.267
 RFA           H555   H    H         0.000     -1.410   -0.709   -1.303
 RFA           C54    C    CH1       0.000      0.451   -0.322   -2.328
 RFA           H554   H    H         0.000     -0.016   -0.302   -3.323
 RFA           F58    F    F         0.000      0.963   -1.600   -2.078
 RFA           C53    C    CH1       0.000      1.588    0.701   -2.278
 RFA           H553   H    H         0.000      2.339    0.452   -3.040
 RFA           N60    N    NH1       0.000      2.213    0.675   -0.948
 RFA           H601   H    H         0.000      1.803    0.998   -0.083
 RFA           C61    C    CH1       0.000      3.547    0.087   -1.120
 RFA           H611   H    H         0.000      3.679   -0.223   -2.167
 RFA           C66    C    CH1       0.000      3.689   -1.131   -0.206
 RFA           H661   H    H         0.000      2.925   -1.876   -0.467
 RFA           C67    C    CH2       0.000      5.081   -1.743   -0.385
 RFA           H672   H    H         0.000      5.211   -2.051   -1.425
 RFA           H671   H    H         0.000      5.181   -2.614    0.266
 RFA           C68    C    CH2       0.000      3.506   -0.700    1.250
 RFA           H681   H    H         0.000      3.607   -1.571    1.902
 RFA           H682   H    H         0.000      2.513   -0.265    1.378
 RFA           C69    C    CH1       0.000      4.570    0.337    1.613
 RFA           H691   H    H         0.000      4.438    0.646    2.659
 RFA           C70    C    CH2       0.000      5.962   -0.276    1.435
 RFA           H701   H    H         0.000      6.063   -1.145    2.088
 RFA           H702   H    H         0.000      6.721    0.465    1.695
 RFA           C65    C    CH1       0.000      6.145   -0.706   -0.022
 RFA           H651   H    H         0.000      7.144   -1.146   -0.150
 RFA           C64    C    CH2       0.000      6.003    0.512   -0.936
 RFA           H641   H    H         0.000      6.135    0.204   -1.976
 RFA           H642   H    H         0.000      6.764    1.251   -0.678
 RFA           C63    C    CH1       0.000      4.612    1.124   -0.757
 RFA           H631   H    H         0.000      4.510    1.999   -1.414
 RFA           C62    C    CH2       0.000      4.428    1.556    0.700
 RFA           H622   H    H         0.000      5.188    2.296    0.960
 RFA           H621   H    H         0.000      3.436    1.993    0.828
 RFA           C52    C    CH1       0.000      1.029    2.099   -2.551
 RFA           H552   H    H         0.000      0.562    2.119   -3.546
 RFA           F57    F    F         0.000      2.068    3.034   -2.506
 RFA           C51    C    CH1       0.000     -0.017    2.446   -1.490
 RFA           H551   H    H         0.000     -0.419    3.450   -1.686
 RFA           F56    F    F         0.000      0.578    2.421   -0.223
 RFA           C50    C    CH1       0.000     -1.154    1.423   -1.540
 RFA           H550   H    H         0.000     -1.621    1.443   -2.534
 RFA           C43    C    CH1       0.000     -2.199    1.770   -0.479
 RFA           H443   H    H         0.000     -1.709    1.868    0.500
 RFA           C42    C    CH1       0.000     -2.877    3.092   -0.843
 RFA           H442   H    H         0.000     -3.367    2.995   -1.822
 RFA           F47    F    F         0.000     -1.917    4.108   -0.902
 RFA           C41    C    CH1       0.000     -3.923    3.439    0.218
 RFA           H441   H    H         0.000     -3.434    3.537    1.197
 RFA           F46    F    F         0.000     -4.543    4.649   -0.116
 RFA           C44    C    CH1       0.000     -3.250    0.659   -0.414
 RFA           H444   H    H         0.000     -2.763   -0.291   -0.152
 RFA           F48    F    F         0.000     -3.873    0.535   -1.661
 RFA           C45    C    CH1       0.000     -4.296    1.007    0.647
 RFA           H445   H    H         0.000     -3.806    1.105    1.626
 RFA           F49    F    F         0.000     -5.256   -0.009    0.705
 RFA           C40    C    CH1       0.000     -4.973    2.329    0.281
 RFA           H440   H    H         0.000     -5.463    2.232   -0.698
 RFA           C39    C    CH2       0.000     -6.019    2.676    1.342
 RFA           H391   H    H         0.000     -6.407    3.680    1.156
 RFA           H392   H    H         0.000     -5.558    2.643    2.332
 RFA           C22    C    CH1       0.000     -7.160    1.670    1.279
 RFA           H222   H    H         0.000     -6.823    0.651    1.515
 RFA           C21    C    CH2       0.000     -7.802    1.756   -0.107
 RFA           H212   H    H         0.000     -7.138    1.505   -0.938
 RFA           H211   H    H         0.000     -8.311    2.698   -0.322
 RFA           C23    C    CH2       0.000     -8.296    2.122    2.193
 RFA           H231   H    H         0.000     -8.487    3.172    1.965
 RFA           H232   H    H         0.000     -7.931    2.034    3.219
 RFA           C24    C    CH2       0.000     -9.590    1.321    2.041
 RFA           H241   H    H         0.000    -10.358    1.814    2.642
 RFA           H242   H    H         0.000     -9.409    0.319    2.435
 RFA           N25    N    NT        0.000    -10.039    1.228    0.657
 RFA           C20    C    CH1       0.000     -8.842    0.641    0.074
 RFA           H220   H    H         0.000     -8.433   -0.045    0.829
 RFA           C19    C    CH1       0.000     -9.103   -0.200   -1.179
 RFA           H119   H    H         0.000     -8.754   -1.239   -1.097
 RFA           C18    C    C1        0.000     -8.741    0.463   -2.487
 RFA           H181   H    H         0.000     -8.041    1.281   -2.486
 RFA           C17    C    C         0.000     -9.259    0.065   -3.622
 RFA           C38    C    CH3       0.000     -8.884    0.744   -4.926
 RFA           H383   H    H         0.000     -8.446    0.037   -5.583
 RFA           H382   H    H         0.000     -9.752    1.152   -5.378
 RFA           H381   H    H         0.000     -8.190    1.522   -4.736
 RFA           C16    C    CH2       0.000    -10.238   -1.077   -3.652
 RFA           H161   H    H         0.000     -9.718   -2.007   -3.890
 RFA           H162   H    H         0.000    -11.007   -0.888   -4.404
 RFA           C15    C    CH2       0.000    -10.894   -1.194   -2.264
 RFA           H152   H    H         0.000    -10.559   -2.127   -1.806
 RFA           H151   H    H         0.000    -11.977   -1.224   -2.400
 RFA           N14    N    NT        0.000    -10.543   -0.077   -1.402
 RFA           RU     RU   RU        2.000    -11.296   -0.465    0.534
 RFA           N37    N    N         0.000     -9.885   -1.901    0.768
 RFA           C36    C    CH2       0.000     -8.639   -1.809    1.553
 RFA           H361   H    H         0.000     -8.767   -1.105    2.378
 RFA           H362   H    H         0.000     -7.818   -1.476    0.915
 RFA           C35    C    CH2       0.000     -8.321   -3.203    2.112
 RFA           H351   H    H         0.000     -9.145   -3.674    2.652
 RFA           H352   H    H         0.000     -7.415   -3.252    2.719
 RFA           C34    C    CH2       0.000     -8.091   -3.937    0.788
 RFA           H341   H    H         0.000     -7.519   -4.837    1.022
 RFA           H342   H    H         0.000     -7.488   -3.276    0.162
 RFA           C33    C    CH2       0.000     -9.364   -4.321    0.046
 RFA           H332   H    H         0.000     -9.874   -5.158    0.527
 RFA           H331   H    H         0.000     -9.162   -4.570   -0.998
 RFA           C32    C    C         0.000    -10.252   -3.075    0.111
 RFA           C31    C    C         0.000    -11.437   -3.126   -0.459
 RFA           C30    C    CH2       0.000    -11.887   -4.425   -1.132
 RFA           H301   H    H         0.000    -12.304   -5.110   -0.391
 RFA           H302   H    H         0.000    -11.043   -4.903   -1.634
 RFA           C29    C    CH2       0.000    -12.957   -4.070   -2.158
 RFA           H291   H    H         0.000    -13.441   -5.039   -2.299
 RFA           H292   H    H         0.000    -12.342   -3.842   -3.031
 RFA           C28    C    CH2       0.000    -14.019   -2.990   -1.986
 RFA           H281   H    H         0.000    -14.909   -3.457   -1.557
 RFA           H282   H    H         0.000    -14.259   -2.593   -2.975
 RFA           C27    C    CH2       0.000    -13.551   -1.858   -1.081
 RFA           H272   H    H         0.000    -14.309   -1.786   -0.298
 RFA           H271   H    H         0.000    -13.585   -0.962   -1.704
 RFA           N26    N    N         0.000    -12.214   -1.980   -0.465
 RFA           N13    N    N         0.000    -12.821    0.885    0.587
 RFA           C12    C    C1        0.000    -13.146    1.766   -0.451
 RFA           H121   H    H         0.000    -12.457    1.974   -1.252
 RFA           C11    C    C1        0.000    -14.345    2.334   -0.399
 RFA           H111   H    H         0.000    -14.652    3.057   -1.136
 RFA           C10    C    CH2       0.000    -15.264    1.929    0.730
 RFA           H101   H    H         0.000    -15.667    0.949    0.465
 RFA           H102   H    H         0.000    -16.074    2.661    0.749
 RFA           C9     C    CH2       0.000    -14.610    1.857    2.106
 RFA           H92    H    H         0.000    -15.253    1.452    2.890
 RFA           H91    H    H         0.000    -14.170    2.796    2.447
 RFA           C8     C    C         0.000    -13.496    0.854    1.788
 RFA           C7     C    C         0.000    -13.144   -0.070    2.667
 RFA           N2     N    N         0.000    -12.087   -0.922    2.353
 RFA           C6     C    C1        0.000    -13.833   -0.222    3.994
 RFA           H61    H    H         0.000    -14.340    0.587    4.492
 RFA           C5     C    C1        0.000    -13.757   -1.469    4.499
 RFA           H51    H    H         0.000    -14.212   -1.724    5.442
 RFA           C4     C    CH2       0.000    -13.004   -2.494    3.682
 RFA           H41    H    H         0.000    -13.610   -2.726    2.804
 RFA           H42    H    H         0.000    -12.896   -3.391    4.296
 RFA           C3     C    CH2       0.000    -11.621   -2.010    3.236
 RFA           H32    H    H         0.000    -11.041   -2.729    2.654
 RFA           H31    H    H         0.000    -10.995   -1.594    4.028
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
 RFA      F59    n/a    C55    START
 RFA      C55    F59    C50    .
 RFA      H555   C55    .      .
 RFA      C54    C55    C53    .
 RFA      H554   C54    .      .
 RFA      F58    C54    .      .
 RFA      C53    C54    C52    .
 RFA      H553   C53    .      .
 RFA      N60    C53    C61    .
 RFA      H601   N60    .      .
 RFA      C61    N60    C66    .
 RFA      H611   C61    .      .
 RFA      C66    C61    C68    .
 RFA      H661   C66    .      .
 RFA      C67    C66    H671   .
 RFA      H672   C67    .      .
 RFA      H671   C67    .      .
 RFA      C68    C66    C69    .
 RFA      H681   C68    .      .
 RFA      H682   C68    .      .
 RFA      C69    C68    C62    .
 RFA      H691   C69    .      .
 RFA      C70    C69    C65    .
 RFA      H701   C70    .      .
 RFA      H702   C70    .      .
 RFA      C65    C70    C64    .
 RFA      H651   C65    .      .
 RFA      C64    C65    C63    .
 RFA      H641   C64    .      .
 RFA      H642   C64    .      .
 RFA      C63    C64    H631   .
 RFA      H631   C63    .      .
 RFA      C62    C69    H621   .
 RFA      H622   C62    .      .
 RFA      H621   C62    .      .
 RFA      C52    C53    C51    .
 RFA      H552   C52    .      .
 RFA      F57    C52    .      .
 RFA      C51    C52    F56    .
 RFA      H551   C51    .      .
 RFA      F56    C51    .      .
 RFA      C50    C55    C43    .
 RFA      H550   C50    .      .
 RFA      C43    C50    C44    .
 RFA      H443   C43    .      .
 RFA      C42    C43    C41    .
 RFA      H442   C42    .      .
 RFA      F47    C42    .      .
 RFA      C41    C42    F46    .
 RFA      H441   C41    .      .
 RFA      F46    C41    .      .
 RFA      C44    C43    C45    .
 RFA      H444   C44    .      .
 RFA      F48    C44    .      .
 RFA      C45    C44    C40    .
 RFA      H445   C45    .      .
 RFA      F49    C45    .      .
 RFA      C40    C45    C39    .
 RFA      H440   C40    .      .
 RFA      C39    C40    C22    .
 RFA      H391   C39    .      .
 RFA      H392   C39    .      .
 RFA      C22    C39    C23    .
 RFA      H222   C22    .      .
 RFA      C21    C22    H211   .
 RFA      H212   C21    .      .
 RFA      H211   C21    .      .
 RFA      C23    C22    C24    .
 RFA      H231   C23    .      .
 RFA      H232   C23    .      .
 RFA      C24    C23    N25    .
 RFA      H241   C24    .      .
 RFA      H242   C24    .      .
 RFA      N25    C24    RU     .
 RFA      C20    N25    C19    .
 RFA      H220   C20    .      .
 RFA      C19    C20    N14    .
 RFA      H119   C19    .      .
 RFA      C18    C19    C17    .
 RFA      H181   C18    .      .
 RFA      C17    C18    C16    .
 RFA      C38    C17    H381   .
 RFA      H383   C38    .      .
 RFA      H382   C38    .      .
 RFA      H381   C38    .      .
 RFA      C16    C17    C15    .
 RFA      H161   C16    .      .
 RFA      H162   C16    .      .
 RFA      C15    C16    H151   .
 RFA      H152   C15    .      .
 RFA      H151   C15    .      .
 RFA      N14    C19    .      .
 RFA      RU     N25    N13    .
 RFA      N37    RU     C32    .
 RFA      C36    N37    C35    .
 RFA      H361   C36    .      .
 RFA      H362   C36    .      .
 RFA      C35    C36    C34    .
 RFA      H351   C35    .      .
 RFA      H352   C35    .      .
 RFA      C34    C35    C33    .
 RFA      H341   C34    .      .
 RFA      H342   C34    .      .
 RFA      C33    C34    H331   .
 RFA      H332   C33    .      .
 RFA      H331   C33    .      .
 RFA      C32    N37    C31    .
 RFA      C31    C32    N26    .
 RFA      C30    C31    C29    .
 RFA      H301   C30    .      .
 RFA      H302   C30    .      .
 RFA      C29    C30    C28    .
 RFA      H291   C29    .      .
 RFA      H292   C29    .      .
 RFA      C28    C29    C27    .
 RFA      H281   C28    .      .
 RFA      H282   C28    .      .
 RFA      C27    C28    H271   .
 RFA      H272   C27    .      .
 RFA      H271   C27    .      .
 RFA      N26    C31    .      .
 RFA      N13    RU     C8     .
 RFA      C12    N13    C11    .
 RFA      H121   C12    .      .
 RFA      C11    C12    C10    .
 RFA      H111   C11    .      .
 RFA      C10    C11    C9     .
 RFA      H101   C10    .      .
 RFA      H102   C10    .      .
 RFA      C9     C10    H91    .
 RFA      H92    C9     .      .
 RFA      H91    C9     .      .
 RFA      C8     N13    C7     .
 RFA      C7     C8     C6     .
 RFA      N2     C7     .      .
 RFA      C6     C7     C5     .
 RFA      H61    C6     .      .
 RFA      C5     C6     C4     .
 RFA      H51    C5     .      .
 RFA      C4     C5     C3     .
 RFA      H41    C4     .      .
 RFA      H42    C4     .      .
 RFA      C3     C4     H31    .
 RFA      H32    C3     .      .
 RFA      H31    C3     .      END
 RFA      RU     N2     .    ADD
 RFA      RU     N14    .    ADD
 RFA      RU     N26    .    ADD
 RFA      N2     C3     .    ADD
 RFA      C8     C9     .    ADD
 RFA      N14    C15    .    ADD
 RFA      C20    C21    .    ADD
 RFA      N26    C27    .    ADD
 RFA      C32    C33    .    ADD
 RFA      C40    C41    .    ADD
 RFA      C50    C51    .    ADD
 RFA      C61    C63    .    ADD
 RFA      C62    C63    .    ADD
 RFA      C65    C67    .    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
 RFA      RU     N2        single      2.035    0.020
 RFA      N13    RU        single      2.037    0.020
 RFA      RU     N14       single      2.114    0.020
 RFA      RU     N25       single      2.112    0.020
 RFA      RU     N26       single      2.034    0.020
 RFA      N37    RU        single      2.027    0.020
 RFA      N2     C3        single      1.455    0.020
 RFA      N2     C7        single      1.330    0.020
 RFA      C3     C4        single      1.524    0.020
 RFA      H31    C3        single      1.092    0.020
 RFA      H32    C3        single      1.092    0.020
 RFA      C4     C5        single      1.510    0.020
 RFA      H41    C4        single      1.092    0.020
 RFA      H42    C4        single      1.092    0.020
 RFA      C5     C6        double      1.330    0.020
 RFA      H51    C5        single      1.077    0.020
 RFA      C6     C7        single      1.475    0.020
 RFA      H61    C6        single      1.077    0.020
 RFA      C7     C8        double      1.330    0.020
 RFA      C8     C9        single      1.510    0.020
 RFA      C8     N13       single      1.330    0.020
 RFA      C9     C10       single      1.524    0.020
 RFA      H91    C9        single      1.092    0.020
 RFA      H92    C9        single      1.092    0.020
 RFA      C10    C11       single      1.510    0.020
 RFA      H101   C10       single      1.092    0.020
 RFA      H102   C10       single      1.092    0.020
 RFA      C11    C12       double      1.330    0.020
 RFA      H111   C11       single      1.077    0.020
 RFA      C12    N13       single      1.260    0.020
 RFA      H121   C12       single      1.077    0.020
 RFA      N14    C15       single      1.469    0.020
 RFA      N14    C19       single      1.469    0.020
 RFA      C15    C16       single      1.524    0.020
 RFA      H151   C15       single      1.092    0.020
 RFA      H152   C15       single      1.092    0.020
 RFA      C16    C17       single      1.510    0.020
 RFA      H161   C16       single      1.092    0.020
 RFA      H162   C16       single      1.092    0.020
 RFA      C17    C18       double      1.340    0.020
 RFA      C38    C17       single      1.500    0.020
 RFA      C18    C19       single      1.510    0.020
 RFA      H181   C18       single      1.077    0.020
 RFA      C19    C20       single      1.524    0.020
 RFA      H119   C19       single      1.099    0.020
 RFA      C20    C21       single      1.524    0.020
 RFA      C20    N25       single      1.469    0.020
 RFA      H220   C20       single      1.099    0.020
 RFA      C21    C22       single      1.524    0.020
 RFA      H211   C21       single      1.092    0.020
 RFA      H212   C21       single      1.092    0.020
 RFA      C23    C22       single      1.524    0.020
 RFA      C22    C39       single      1.524    0.020
 RFA      H222   C22       single      1.099    0.020
 RFA      C24    C23       single      1.524    0.020
 RFA      H231   C23       single      1.092    0.020
 RFA      H232   C23       single      1.092    0.020
 RFA      N25    C24       single      1.469    0.020
 RFA      H241   C24       single      1.092    0.020
 RFA      H242   C24       single      1.092    0.020
 RFA      N26    C27       single      1.455    0.020
 RFA      N26    C31       single      1.330    0.020
 RFA      C27    C28       single      1.524    0.020
 RFA      H271   C27       single      1.092    0.020
 RFA      H272   C27       single      1.092    0.020
 RFA      C28    C29       single      1.524    0.020
 RFA      H281   C28       single      1.092    0.020
 RFA      H282   C28       single      1.092    0.020
 RFA      C29    C30       single      1.524    0.020
 RFA      H291   C29       single      1.092    0.020
 RFA      H292   C29       single      1.092    0.020
 RFA      C30    C31       single      1.510    0.020
 RFA      H301   C30       single      1.092    0.020
 RFA      H302   C30       single      1.092    0.020
 RFA      C31    C32       double      1.330    0.020
 RFA      C32    C33       single      1.510    0.020
 RFA      C32    N37       single      1.330    0.020
 RFA      C33    C34       single      1.524    0.020
 RFA      H331   C33       single      1.092    0.020
 RFA      H332   C33       single      1.092    0.020
 RFA      C34    C35       single      1.524    0.020
 RFA      H341   C34       single      1.092    0.020
 RFA      H342   C34       single      1.092    0.020
 RFA      C35    C36       single      1.524    0.020
 RFA      H351   C35       single      1.092    0.020
 RFA      H352   C35       single      1.092    0.020
 RFA      C36    N37       single      1.455    0.020
 RFA      H361   C36       single      1.092    0.020
 RFA      H362   C36       single      1.092    0.020
 RFA      H381   C38       single      1.059    0.020
 RFA      H382   C38       single      1.059    0.020
 RFA      H383   C38       single      1.059    0.020
 RFA      C39    C40       single      1.524    0.020
 RFA      H391   C39       single      1.092    0.020
 RFA      H392   C39       single      1.092    0.020
 RFA      C40    C41       single      1.524    0.020
 RFA      C40    C45       single      1.524    0.020
 RFA      H440   C40       single      1.099    0.020
 RFA      C41    C42       single      1.524    0.020
 RFA      F46    C41       single      1.370    0.020
 RFA      H441   C41       single      1.099    0.020
 RFA      C42    C43       single      1.524    0.020
 RFA      F47    C42       single      1.370    0.020
 RFA      H442   C42       single      1.099    0.020
 RFA      C44    C43       single      1.524    0.020
 RFA      C43    C50       single      1.524    0.020
 RFA      H443   C43       single      1.099    0.020
 RFA      C45    C44       single      1.524    0.020
 RFA      F48    C44       single      1.370    0.020
 RFA      H444   C44       single      1.099    0.020
 RFA      F49    C45       single      1.370    0.020
 RFA      H445   C45       single      1.099    0.020
 RFA      C50    C51       single      1.524    0.020
 RFA      C50    C55       single      1.524    0.020
 RFA      H550   C50       single      1.099    0.020
 RFA      C51    C52       single      1.524    0.020
 RFA      F56    C51       single      1.370    0.020
 RFA      H551   C51       single      1.099    0.020
 RFA      C52    C53       single      1.524    0.020
 RFA      F57    C52       single      1.370    0.020
 RFA      H552   C52       single      1.099    0.020
 RFA      C53    C54       single      1.524    0.020
 RFA      N60    C53       single      1.450    0.020
 RFA      H553   C53       single      1.099    0.020
 RFA      C54    C55       single      1.524    0.020
 RFA      F58    C54       single      1.370    0.020
 RFA      H554   C54       single      1.099    0.020
 RFA      C55    F59       single      1.370    0.020
 RFA      H555   C55       single      1.099    0.020
 RFA      C61    N60       single      1.450    0.020
 RFA      H601   N60       single      1.010    0.020
 RFA      C61    C63       single      1.524    0.020
 RFA      C66    C61       single      1.524    0.020
 RFA      H611   C61       single      1.099    0.020
 RFA      C62    C63       single      1.524    0.020
 RFA      C62    C69       single      1.524    0.020
 RFA      H621   C62       single      1.092    0.020
 RFA      H622   C62       single      1.092    0.020
 RFA      C63    C64       single      1.524    0.020
 RFA      H631   C63       single      1.099    0.020
 RFA      C64    C65       single      1.524    0.020
 RFA      H641   C64       single      1.092    0.020
 RFA      H642   C64       single      1.092    0.020
 RFA      C65    C67       single      1.524    0.020
 RFA      C65    C70       single      1.524    0.020
 RFA      H651   C65       single      1.099    0.020
 RFA      C67    C66       single      1.524    0.020
 RFA      C68    C66       single      1.524    0.020
 RFA      H661   C66       single      1.099    0.020
 RFA      H671   C67       single      1.092    0.020
 RFA      H672   C67       single      1.092    0.020
 RFA      C69    C68       single      1.524    0.020
 RFA      H681   C68       single      1.092    0.020
 RFA      H682   C68       single      1.092    0.020
 RFA      C70    C69       single      1.524    0.020
 RFA      H691   C69       single      1.099    0.020
 RFA      H701   C70       single      1.092    0.020
 RFA      H702   C70       single      1.092    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
 RFA      F59    C55    H555    109.500    3.000
 RFA      F59    C55    C54     109.500    3.000
 RFA      F59    C55    C50     109.500    3.000
 RFA      H555   C55    C54     108.340    3.000
 RFA      H555   C55    C50     108.340    3.000
 RFA      C54    C55    C50     111.000    3.000
 RFA      C55    C54    H554    108.340    3.000
 RFA      C55    C54    F58     109.500    3.000
 RFA      C55    C54    C53     111.000    3.000
 RFA      H554   C54    F58     109.500    3.000
 RFA      H554   C54    C53     108.340    3.000
 RFA      F58    C54    C53     109.500    3.000
 RFA      C54    C53    H553    108.340    3.000
 RFA      C54    C53    N60     110.000    3.000
 RFA      C54    C53    C52     111.000    3.000
 RFA      H553   C53    N60     108.550    3.000
 RFA      H553   C53    C52     108.340    3.000
 RFA      N60    C53    C52     110.000    3.000
 RFA      C53    N60    H601    118.500    3.000
 RFA      C53    N60    C61     120.000    3.000
 RFA      H601   N60    C61     118.500    3.000
 RFA      N60    C61    H611    108.550    3.000
 RFA      N60    C61    C66     110.000    3.000
 RFA      N60    C61    C63     110.000    3.000
 RFA      H611   C61    C66     108.340    3.000
 RFA      H611   C61    C63     108.340    3.000
 RFA      C66    C61    C63     111.000    3.000
 RFA      C61    C66    H661    108.340    3.000
 RFA      C61    C66    C67     111.000    3.000
 RFA      C61    C66    C68     111.000    3.000
 RFA      H661   C66    C67     108.340    3.000
 RFA      H661   C66    C68     108.340    3.000
 RFA      C67    C66    C68     109.470    3.000
 RFA      C66    C67    H672    109.470    3.000
 RFA      C66    C67    H671    109.470    3.000
 RFA      C66    C67    C65     111.000    3.000
 RFA      H672   C67    H671    107.900    3.000
 RFA      H672   C67    C65     109.470    3.000
 RFA      H671   C67    C65     109.470    3.000
 RFA      C66    C68    H681    109.470    3.000
 RFA      C66    C68    H682    109.470    3.000
 RFA      C66    C68    C69     111.000    3.000
 RFA      H681   C68    H682    107.900    3.000
 RFA      H681   C68    C69     109.470    3.000
 RFA      H682   C68    C69     109.470    3.000
 RFA      C68    C69    H691    108.340    3.000
 RFA      C68    C69    C70     109.470    3.000
 RFA      C68    C69    C62     109.470    3.000
 RFA      H691   C69    C70     108.340    3.000
 RFA      H691   C69    C62     108.340    3.000
 RFA      C70    C69    C62     109.470    3.000
 RFA      C69    C70    H701    109.470    3.000
 RFA      C69    C70    H702    109.470    3.000
 RFA      C69    C70    C65     111.000    3.000
 RFA      H701   C70    H702    107.900    3.000
 RFA      H701   C70    C65     109.470    3.000
 RFA      H702   C70    C65     109.470    3.000
 RFA      C70    C65    H651    108.340    3.000
 RFA      C70    C65    C64     109.470    3.000
 RFA      C70    C65    C67     109.470    3.000
 RFA      H651   C65    C64     108.340    3.000
 RFA      H651   C65    C67     108.340    3.000
 RFA      C64    C65    C67     109.470    3.000
 RFA      C65    C64    H641    109.470    3.000
 RFA      C65    C64    H642    109.470    3.000
 RFA      C65    C64    C63     111.000    3.000
 RFA      H641   C64    H642    107.900    3.000
 RFA      H641   C64    C63     109.470    3.000
 RFA      H642   C64    C63     109.470    3.000
 RFA      C64    C63    H631    108.340    3.000
 RFA      C64    C63    C61     111.000    3.000
 RFA      C64    C63    C62     109.470    3.000
 RFA      C61    C63    C62     111.000    3.000
 RFA      H631   C63    C61     108.340    3.000
 RFA      H631   C63    C62     108.340    3.000
 RFA      C69    C62    H622    109.470    3.000
 RFA      C69    C62    H621    109.470    3.000
 RFA      C69    C62    C63     111.000    3.000
 RFA      H622   C62    H621    107.900    3.000
 RFA      H622   C62    C63     109.470    3.000
 RFA      H621   C62    C63     109.470    3.000
 RFA      C53    C52    H552    108.340    3.000
 RFA      C53    C52    F57     109.500    3.000
 RFA      C53    C52    C51     111.000    3.000
 RFA      H552   C52    F57     109.500    3.000
 RFA      H552   C52    C51     108.340    3.000
 RFA      F57    C52    C51     109.500    3.000
 RFA      C52    C51    H551    108.340    3.000
 RFA      C52    C51    F56     109.500    3.000
 RFA      C52    C51    C50     111.000    3.000
 RFA      H551   C51    F56     109.500    3.000
 RFA      H551   C51    C50     108.340    3.000
 RFA      F56    C51    C50     109.500    3.000
 RFA      C55    C50    H550    108.340    3.000
 RFA      C55    C50    C43     111.000    3.000
 RFA      C55    C50    C51     111.000    3.000
 RFA      H550   C50    C43     108.340    3.000
 RFA      H550   C50    C51     108.340    3.000
 RFA      C43    C50    C51     111.000    3.000
 RFA      C50    C43    H443    108.340    3.000
 RFA      C50    C43    C42     111.000    3.000
 RFA      C50    C43    C44     111.000    3.000
 RFA      H443   C43    C42     108.340    3.000
 RFA      H443   C43    C44     108.340    3.000
 RFA      C42    C43    C44     111.000    3.000
 RFA      C43    C42    H442    108.340    3.000
 RFA      C43    C42    F47     109.500    3.000
 RFA      C43    C42    C41     111.000    3.000
 RFA      H442   C42    F47     109.500    3.000
 RFA      H442   C42    C41     108.340    3.000
 RFA      F47    C42    C41     109.500    3.000
 RFA      C42    C41    H441    108.340    3.000
 RFA      C42    C41    F46     109.500    3.000
 RFA      C42    C41    C40     111.000    3.000
 RFA      H441   C41    F46     109.500    3.000
 RFA      H441   C41    C40     108.340    3.000
 RFA      F46    C41    C40     109.500    3.000
 RFA      C43    C44    H444    108.340    3.000
 RFA      C43    C44    F48     109.500    3.000
 RFA      C43    C44    C45     111.000    3.000
 RFA      H444   C44    F48     109.500    3.000
 RFA      H444   C44    C45     108.340    3.000
 RFA      F48    C44    C45     109.500    3.000
 RFA      C44    C45    H445    108.340    3.000
 RFA      C44    C45    F49     109.500    3.000
 RFA      C44    C45    C40     111.000    3.000
 RFA      H445   C45    F49     109.500    3.000
 RFA      H445   C45    C40     108.340    3.000
 RFA      F49    C45    C40     109.500    3.000
 RFA      C45    C40    H440    108.340    3.000
 RFA      C45    C40    C39     111.000    3.000
 RFA      C45    C40    C41     111.000    3.000
 RFA      H440   C40    C39     108.340    3.000
 RFA      H440   C40    C41     108.340    3.000
 RFA      C39    C40    C41     111.000    3.000
 RFA      C40    C39    H391    109.470    3.000
 RFA      C40    C39    H392    109.470    3.000
 RFA      C40    C39    C22     111.000    3.000
 RFA      H391   C39    H392    107.900    3.000
 RFA      H391   C39    C22     109.470    3.000
 RFA      H392   C39    C22     109.470    3.000
 RFA      C39    C22    H222    108.340    3.000
 RFA      C39    C22    C21     109.470    3.000
 RFA      C39    C22    C23     109.470    3.000
 RFA      H222   C22    C21     108.340    3.000
 RFA      H222   C22    C23     108.340    3.000
 RFA      C21    C22    C23     109.470    3.000
 RFA      C22    C21    H212    109.470    3.000
 RFA      C22    C21    H211    109.470    3.000
 RFA      C22    C21    C20     111.000    3.000
 RFA      H212   C21    H211    107.900    3.000
 RFA      H212   C21    C20     109.470    3.000
 RFA      H211   C21    C20     109.470    3.000
 RFA      C22    C23    H231    109.470    3.000
 RFA      C22    C23    H232    109.470    3.000
 RFA      C22    C23    C24     111.000    3.000
 RFA      H231   C23    H232    107.900    3.000
 RFA      H231   C23    C24     109.470    3.000
 RFA      H232   C23    C24     109.470    3.000
 RFA      C23    C24    H241    109.470    3.000
 RFA      C23    C24    H242    109.470    3.000
 RFA      C23    C24    N25     109.470    3.000
 RFA      H241   C24    H242    107.900    3.000
 RFA      H241   C24    N25     109.470    3.000
 RFA      H242   C24    N25     109.470    3.000
 RFA      C24    N25    C20     109.470    3.000
 RFA      C24    N25    RU      109.500    3.000
 RFA      C20    N25    RU      109.500    3.000
 RFA      N25    C20    H220    109.500    3.000
 RFA      N25    C20    C19     109.500    3.000
 RFA      N25    C20    C21     109.500    3.000
 RFA      H220   C20    C19     108.340    3.000
 RFA      H220   C20    C21     108.340    3.000
 RFA      C19    C20    C21     111.000    3.000
 RFA      C20    C19    H119    108.340    3.000
 RFA      C20    C19    C18     109.470    3.000
 RFA      C20    C19    N14     109.500    3.000
 RFA      H119   C19    C18     108.810    3.000
 RFA      H119   C19    N14     109.500    3.000
 RFA      C18    C19    N14     109.500    3.000
 RFA      C19    C18    H181    120.000    3.000
 RFA      C19    C18    C17     120.500    3.000
 RFA      H181   C18    C17     120.000    3.000
 RFA      C18    C17    C38     120.000    3.000
 RFA      C18    C17    C16     120.000    3.000
 RFA      C38    C17    C16     120.000    3.000
 RFA      C17    C38    H383    109.470    3.000
 RFA      C17    C38    H382    109.470    3.000
 RFA      C17    C38    H381    109.470    3.000
 RFA      H383   C38    H382    109.470    3.000
 RFA      H383   C38    H381    109.470    3.000
 RFA      H382   C38    H381    109.470    3.000
 RFA      C17    C16    H161    109.470    3.000
 RFA      C17    C16    H162    109.470    3.000
 RFA      C17    C16    C15     109.470    3.000
 RFA      H161   C16    H162    107.900    3.000
 RFA      H161   C16    C15     109.470    3.000
 RFA      H162   C16    C15     109.470    3.000
 RFA      C16    C15    H152    109.470    3.000
 RFA      C16    C15    H151    109.470    3.000
 RFA      C16    C15    N14     109.470    3.000
 RFA      H152   C15    H151    107.900    3.000
 RFA      H152   C15    N14     109.470    3.000
 RFA      H151   C15    N14     109.470    3.000
 RFA      C19    N14    RU      109.500    3.000
 RFA      C19    N14    C15     109.470    3.000
 RFA      RU     N14    C15     109.500    3.000
 RFA      N25    RU     N37      90.000    3.000
 RFA      N25    RU     N13      90.000    3.000
 RFA      N25    RU     N2       90.000    3.000
 RFA      N25    RU     N14      90.000    3.000
 RFA      N25    RU     N26     180.000    3.000
 RFA      N37    RU     N13     180.000    3.000
 RFA      N2     RU     N14     180.000    3.000
 RFA      N2     RU     N26      90.000    3.000
 RFA      N14    RU     N26      90.000    3.000
 RFA      N37    RU     N2       90.000    3.000
 RFA      N13    RU     N2       90.000    3.000
 RFA      N37    RU     N14      90.000    3.000
 RFA      N13    RU     N14      90.000    3.000
 RFA      N37    RU     N26      90.000    3.000
 RFA      N13    RU     N26      90.000    3.000
 RFA      RU     N37    C36     120.000    3.000
 RFA      RU     N37    C32     120.000    3.000
 RFA      C36    N37    C32     127.000    3.000
 RFA      N37    C36    H361    109.470    3.000
 RFA      N37    C36    H362    109.470    3.000
 RFA      N37    C36    C35     105.000    3.000
 RFA      H361   C36    H362    107.900    3.000
 RFA      H361   C36    C35     109.470    3.000
 RFA      H362   C36    C35     109.470    3.000
 RFA      C36    C35    H351    109.470    3.000
 RFA      C36    C35    H352    109.470    3.000
 RFA      C36    C35    C34     111.000    3.000
 RFA      H351   C35    H352    107.900    3.000
 RFA      H351   C35    C34     109.470    3.000
 RFA      H352   C35    C34     109.470    3.000
 RFA      C35    C34    H341    109.470    3.000
 RFA      C35    C34    H342    109.470    3.000
 RFA      C35    C34    C33     111.000    3.000
 RFA      H341   C34    H342    107.900    3.000
 RFA      H341   C34    C33     109.470    3.000
 RFA      H342   C34    C33     109.470    3.000
 RFA      C34    C33    H332    109.470    3.000
 RFA      C34    C33    H331    109.470    3.000
 RFA      C34    C33    C32     109.470    3.000
 RFA      H332   C33    H331    107.900    3.000
 RFA      H332   C33    C32     109.470    3.000
 RFA      H331   C33    C32     109.470    3.000
 RFA      N37    C32    C31     116.500    3.000
 RFA      N37    C32    C33     116.500    3.000
 RFA      C31    C32    C33     120.000    3.000
 RFA      C32    C31    C30     120.000    3.000
 RFA      C32    C31    N26     116.500    3.000
 RFA      C30    C31    N26     116.500    3.000
 RFA      C31    C30    H301    109.470    3.000
 RFA      C31    C30    H302    109.470    3.000
 RFA      C31    C30    C29     109.470    3.000
 RFA      H301   C30    H302    107.900    3.000
 RFA      H301   C30    C29     109.470    3.000
 RFA      H302   C30    C29     109.470    3.000
 RFA      C30    C29    H291    109.470    3.000
 RFA      C30    C29    H292    109.470    3.000
 RFA      C30    C29    C28     111.000    3.000
 RFA      H291   C29    H292    107.900    3.000
 RFA      H291   C29    C28     109.470    3.000
 RFA      H292   C29    C28     109.470    3.000
 RFA      C29    C28    H281    109.470    3.000
 RFA      C29    C28    H282    109.470    3.000
 RFA      C29    C28    C27     111.000    3.000
 RFA      H281   C28    H282    107.900    3.000
 RFA      H281   C28    C27     109.470    3.000
 RFA      H282   C28    C27     109.470    3.000
 RFA      C28    C27    H272    109.470    3.000
 RFA      C28    C27    H271    109.470    3.000
 RFA      C28    C27    N26     105.000    3.000
 RFA      H272   C27    H271    107.900    3.000
 RFA      H272   C27    N26     109.470    3.000
 RFA      H271   C27    N26     109.470    3.000
 RFA      C31    N26    RU      120.000    3.000
 RFA      C31    N26    C27     127.000    3.000
 RFA      RU     N26    C27     120.000    3.000
 RFA      RU     N13    C12     120.000    3.000
 RFA      RU     N13    C8      120.000    3.000
 RFA      C12    N13    C8      120.000    3.000
 RFA      N13    C12    H121    120.000    3.000
 RFA      N13    C12    C11     120.000    3.000
 RFA      H121   C12    C11     120.000    3.000
 RFA      C12    C11    H111    120.000    3.000
 RFA      C12    C11    C10     120.000    3.000
 RFA      H111   C11    C10     120.000    3.000
 RFA      C11    C10    H101    109.470    3.000
 RFA      C11    C10    H102    109.470    3.000
 RFA      C11    C10    C9      109.470    3.000
 RFA      H101   C10    H102    107.900    3.000
 RFA      H101   C10    C9      109.470    3.000
 RFA      H102   C10    C9      109.470    3.000
 RFA      C10    C9     H92     109.470    3.000
 RFA      C10    C9     H91     109.470    3.000
 RFA      C10    C9     C8      109.470    3.000
 RFA      H92    C9     H91     107.900    3.000
 RFA      H92    C9     C8      109.470    3.000
 RFA      H91    C9     C8      109.470    3.000
 RFA      N13    C8     C7      116.500    3.000
 RFA      N13    C8     C9      116.500    3.000
 RFA      C7     C8     C9      120.000    3.000
 RFA      C8     C7     N2      116.500    3.000
 RFA      C8     C7     C6      120.000    3.000
 RFA      N2     C7     C6      116.500    3.000
 RFA      C7     N2     RU      120.000    3.000
 RFA      C7     N2     C3      127.000    3.000
 RFA      RU     N2     C3      120.000    3.000
 RFA      C7     C6     H61     120.000    3.000
 RFA      C7     C6     C5      120.000    3.000
 RFA      H61    C6     C5      120.000    3.000
 RFA      C6     C5     H51     120.000    3.000
 RFA      C6     C5     C4      120.000    3.000
 RFA      H51    C5     C4      120.000    3.000
 RFA      C5     C4     H41     109.470    3.000
 RFA      C5     C4     H42     109.470    3.000
 RFA      C5     C4     C3      109.470    3.000
 RFA      H41    C4     H42     107.900    3.000
 RFA      H41    C4     C3      109.470    3.000
 RFA      H42    C4     C3      109.470    3.000
 RFA      C4     C3     H32     109.470    3.000
 RFA      C4     C3     H31     109.470    3.000
 RFA      C4     C3     N2      105.000    3.000
 RFA      H32    C3     H31     107.900    3.000
 RFA      H32    C3     N2      109.470    3.000
 RFA      H31    C3     N2      109.470    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 RFA      var_1    F59    C55    C54    C53      -60.000   20.000   3
 RFA      var_2    C55    C54    C53    C52      -60.000   20.000   3
 RFA      var_3    C54    C53    N60    C61      109.935   20.000   3
 RFA      var_4    C53    N60    C61    C66     -123.568   20.000   3
 RFA      var_5    N60    C61    C63    C64      180.000   20.000   3
 RFA      var_6    N60    C61    C66    C68      -60.000   20.000   3
 RFA      var_7    C61    C66    C67    C65       60.039   20.000   3
 RFA      var_8    C61    C66    C68    C69      -60.000   20.000   3
 RFA      var_9    C66    C68    C69    C62       60.000   20.000   3
 RFA      var_10   C68    C69    C70    C65       60.033   20.000   3
 RFA      var_11   C69    C70    C65    C64       60.013   20.000   3
 RFA      var_12   C70    C65    C67    C66       59.992   20.000   3
 RFA      var_13   C70    C65    C64    C63      -60.003   20.000   3
 RFA      var_14   C65    C64    C63    C61      -60.039   20.000   3
 RFA      var_15   C68    C69    C62    C63      -60.000   20.000   3
 RFA      var_16   C69    C62    C63    C64      -60.000   20.000   3
 RFA      var_17   C54    C53    C52    C51       60.000   20.000   3
 RFA      var_18   C53    C52    C51    F56       60.000   20.000   3
 RFA      var_19   F59    C55    C50    C43      -60.000   20.000   3
 RFA      var_20   C55    C50    C51    C52       60.000   20.000   3
 RFA      var_21   C55    C50    C43    C44      -53.353   20.000   3
 RFA      var_22   C50    C43    C42    C41      180.000   20.000   3
 RFA      var_23   C43    C42    C41    F46      180.000   20.000   3
 RFA      var_24   C50    C43    C44    C45      180.000   20.000   3
 RFA      var_25   C43    C44    C45    C40       60.000   20.000   3
 RFA      var_26   C44    C45    C40    C39      180.000   20.000   3
 RFA      var_27   C45    C40    C41    C42       60.000   20.000   3
 RFA      var_28   C45    C40    C39    C22      -67.463   20.000   3
 RFA      var_29   C40    C39    C22    C23     -171.972   20.000   3
 RFA      var_30   C39    C22    C21    C20      180.000   20.000   3
 RFA      var_31   C39    C22    C23    C24      180.000   20.000   3
 RFA      var_32   C22    C23    C24    N25      -60.000   20.000   3
 RFA      var_33   C23    C24    N25    RU       150.000   20.000   1
 RFA      var_34   C24    N25    C20    C19      150.000   20.000   1
 RFA      var_35   N25    C20    C21    C22       90.000   20.000   3
 RFA      var_36   N25    C20    C19    N14        0.000   20.000   3
 RFA      var_37   C20    C19    C18    C17     -150.000   20.000   1
 RFA      var_38   C19    C18    C17    C16        0.000   20.000   1
 RFA      var_39   C18    C17    C38    H381      -0.035   20.000   1
 RFA      var_40   C18    C17    C16    C15       30.000   20.000   3
 RFA      var_41   C17    C16    C15    N14        0.000   20.000   3
 RFA      var_42   C20    C19    N14    RU       -60.000   20.000   1
 RFA      var_43   C19    N14    C15    C16      -60.000   20.000   1
 RFA      var_44   C20    N25    RU     N14        0.000   20.000   1
 RFA      var_45   C7     N2     RU     N13        0.000   20.000   1
 RFA      var_46   C19    N14    RU     N25        0.000   20.000   1
 RFA      var_47   C31    N26    RU     N37        0.000   20.000   1
 RFA      var_48   C32    N37    RU     N26        0.000   20.000   1
 RFA      var_49   RU     N37    C36    C35      150.000   20.000   1
 RFA      var_50   N37    C36    C35    C34       60.000   20.000   3
 RFA      var_51   C36    C35    C34    C33      -90.000   20.000   3
 RFA      var_52   C35    C34    C33    C32       30.000   20.000   3
 RFA      CONST_1  RU     N37    C32    C31        0.000    0.000   0
 RFA      var_53   N37    C32    C33    C34        0.000   20.000   3
 RFA      var_54   N37    C32    C31    N26        0.000   20.000   1
 RFA      var_55   C32    C31    C30    C29     -150.000   20.000   3
 RFA      var_56   C31    C30    C29    C28      -30.000   20.000   3
 RFA      var_57   C30    C29    C28    C27       30.000   20.000   3
 RFA      var_58   C29    C28    C27    N26        0.000   20.000   3
 RFA      CONST_2  C32    C31    N26    RU         0.000    0.000   0
 RFA      var_59   C31    N26    C27    C28        0.000   20.000   1
 RFA      var_60   C8     N13    RU     N2         0.000   20.000   1
 RFA      var_61   RU     N13    C12    C11      150.000   20.000   1
 RFA      var_62   N13    C12    C11    C10        0.000   20.000   1
 RFA      var_63   C12    C11    C10    C9        30.000   20.000   1
 RFA      var_64   C11    C10    C9     C8       -60.000   20.000   3
 RFA      CONST_3  RU     N13    C8     C7         0.000    0.000   0
 RFA      var_65   N13    C8     C9     C10       30.000   20.000   3
 RFA      var_66   N13    C8     C7     C6       180.000   20.000   1
 RFA      CONST_4  C8     C7     N2     RU         0.000    0.000   0
 RFA      var_67   C7     N2     C3     C4        30.000   20.000   1
 RFA      var_68   C8     C7     C6     C5       150.000   20.000   1
 RFA      var_69   C7     C6     C5     C4         0.000   20.000   1
 RFA      var_70   C6     C5     C4     C3        60.000   20.000   1
 RFA      var_71   C5     C4     C3     N2       -60.000   20.000   3
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 RFA      chir_01  N14    RU     C15    C19       positiv
                   .      .      .      .      .
 RFA      chir_02  C19    N14    C18    C20       negativ
                   .      .      .      .      .
 RFA      chir_03  C20    C19    C21    N25       negativ
                   .      .      .      .      .
 RFA      chir_04  C22    C21    C23    C39       positiv
                   .      .      .      .      .
 RFA      chir_05  N25    RU     C20    C24       positiv
                   .      .      .      .      .
 RFA      chir_06  C40    C39    C41    C45       negativ
                   .      .      .      .      .
 RFA      chir_07  C41    C40    C42    F46       negativ
                   .      .      .      .      .
 RFA      chir_08  C42    C41    C43    F47       positiv
                   .      .      .      .      .
 RFA      chir_09  C43    C42    C44    C50       negativ
                   .      .      .      .      .
 RFA      chir_10  C44    C43    C45    F48       negativ
                   .      .      .      .      .
 RFA      chir_11  C45    C40    C44    F49       positiv
                   .      .      .      .      .
 RFA      chir_12  C50    C43    C51    C55       negativ
                   .      .      .      .      .
 RFA      chir_13  C51    C50    C52    F56       positiv
                   .      .      .      .      .
 RFA      chir_14  C52    C51    C53    F57       positiv
                   .      .      .      .      .
 RFA      chir_15  C53    C52    C54    N60       positiv
                   .      .      .      .      .
 RFA      chir_16  C54    C53    C55    F58       positiv
                   .      .      .      .      .
 RFA      chir_17  C55    C50    C54    F59       negativ
                   .      .      .      .      .
 RFA      chir_18  C61    N60    C63    C66       negativ
                   .      .      .      .      .
 RFA      chir_19  C63    C61    C62    C64       negativ
                   .      .      .      .      .
 RFA      chir_20  C65    C64    C67    C70       positiv
                   .      .      .      .      .
 RFA      chir_21  C66    C61    C67    C68       negativ
                   .      .      .      .      .
 RFA      chir_22  C69    C62    C68    C70       negativ
                   .      .      .      .      .
 RFA      chir_23  RU     N37    N13    N25       cross4
                   N2     N26    N14    .      .
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
 RFA      plan-1    N2        0.020
 RFA      plan-1    RU        0.020
 RFA      plan-1    C3        0.020
 RFA      plan-1    C7        0.020
 RFA      plan-2    C5        0.020
 RFA      plan-2    C4        0.020
 RFA      plan-2    C6        0.020
 RFA      plan-2    H51       0.020
 RFA      plan-2    H61       0.020
 RFA      plan-3    C6        0.020
 RFA      plan-3    C5        0.020
 RFA      plan-3    C7        0.020
 RFA      plan-3    H61       0.020
 RFA      plan-3    H51       0.020
 RFA      plan-4    C7        0.020
 RFA      plan-4    N2        0.020
 RFA      plan-4    C6        0.020
 RFA      plan-4    C8        0.020
 RFA      plan-4    H61       0.020
 RFA      plan-5    C8        0.020
 RFA      plan-5    C7        0.020
 RFA      plan-5    C9        0.020
 RFA      plan-5    N13       0.020
 RFA      plan-6    C11       0.020
 RFA      plan-6    C10       0.020
 RFA      plan-6    C12       0.020
 RFA      plan-6    H111      0.020
 RFA      plan-6    H121      0.020
 RFA      plan-7    C12       0.020
 RFA      plan-7    C11       0.020
 RFA      plan-7    N13       0.020
 RFA      plan-7    H121      0.020
 RFA      plan-7    H111      0.020
 RFA      plan-8    N13       0.020
 RFA      plan-8    RU        0.020
 RFA      plan-8    C8        0.020
 RFA      plan-8    C12       0.020
 RFA      plan-8    H121      0.020
 RFA      plan-9    C17       0.020
 RFA      plan-9    C16       0.020
 RFA      plan-9    C18       0.020
 RFA      plan-9    C38       0.020
 RFA      plan-9    H181      0.020
 RFA      plan-10   C18       0.020
 RFA      plan-10   C17       0.020
 RFA      plan-10   C19       0.020
 RFA      plan-10   H181      0.020
 RFA      plan-11   N26       0.020
 RFA      plan-11   RU        0.020
 RFA      plan-11   C27       0.020
 RFA      plan-11   C31       0.020
 RFA      plan-12   C31       0.020
 RFA      plan-12   N26       0.020
 RFA      plan-12   C30       0.020
 RFA      plan-12   C32       0.020
 RFA      plan-13   C32       0.020
 RFA      plan-13   C31       0.020
 RFA      plan-13   C33       0.020
 RFA      plan-13   N37       0.020
 RFA      plan-14   N37       0.020
 RFA      plan-14   RU        0.020
 RFA      plan-14   C32       0.020
 RFA      plan-14   C36       0.020
 RFA      plan-15   N60       0.020
 RFA      plan-15   C53       0.020
 RFA      plan-15   C61       0.020
 RFA      plan-15   H601      0.020
# ------------------------------------------------------