File: RUT.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
RUT      RUT 'RUTIN                               ' non-polymer        73  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RUT
#
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
 RUT           O3     O    O         0.000      0.000    0.000    0.000
 RUT           C3     C    CR6       0.000     -0.887   -0.838   -0.051
 RUT           C9     C    CR66      0.000     -0.798   -2.093    0.713
 RUT           C4     C    CR6       0.000      0.309   -2.371    1.527
 RUT           O4     O    OH1       0.000      1.324   -1.476    1.629
 RUT           HO4    H    H         0.000      1.985   -1.661    0.948
 RUT           C8     C    CR66      0.000     -1.850   -3.019    0.607
 RUT           C7     C    CR16      0.000     -1.782   -4.210    1.314
 RUT           H7     H    H         0.000     -2.586   -4.931    1.239
 RUT           C6     C    CR6       0.000     -0.684   -4.478    2.117
 RUT           O5     O    OH1       0.000     -0.626   -5.647    2.807
 RUT           HO5    H    H         0.000     -0.192   -6.320    2.264
 RUT           C5     C    CR16      0.000      0.357   -3.564    2.223
 RUT           H5     H    H         0.000      1.209   -3.787    2.854
 RUT           O1     O    O2        0.000     -2.911   -2.743   -0.179
 RUT           C2     C    CR6       0.000     -2.045   -0.637   -0.845
 RUT           C1     C    CR6       0.000     -3.009   -1.600   -0.879
 RUT           C10    C    CR6       0.000     -4.204   -1.379   -1.714
 RUT           C15    C    CR16      0.000     -4.065   -0.939   -3.033
 RUT           H1     H    H         0.000     -3.078   -0.760   -3.443
 RUT           C14    C    CR16      0.000     -5.183   -0.733   -3.813
 RUT           H2     H    H         0.000     -5.074   -0.393   -4.836
 RUT           C13    C    CR6       0.000     -6.448   -0.961   -3.291
 RUT           O7     O    OH1       0.000     -7.547   -0.758   -4.062
 RUT           HO7    H    H         0.000     -7.814   -1.593   -4.468
 RUT           C12    C    CR6       0.000     -6.595   -1.400   -1.976
 RUT           O6     O    OH1       0.000     -7.836   -1.623   -1.467
 RUT           HO6    H    H         0.000     -8.059   -2.559   -1.561
 RUT           C11    C    CR16      0.000     -5.478   -1.614   -1.190
 RUT           H11    H    H         0.000     -5.590   -1.963   -0.171
 RUT           O2     O    O2        0.000     -2.190    0.505   -1.571
 RUT           C16    C    CH1       0.000     -2.352    1.572   -0.635
 RUT           H16    H    H         0.000     -1.560    1.516    0.125
 RUT           O11    O    O2        0.000     -3.624    1.457   -0.001
 RUT           C20    C    CH1       0.000     -3.675    2.426    1.046
 RUT           H20    H    H         0.000     -2.792    2.312    1.691
 RUT           C19    C    CH1       0.000     -3.689    3.834    0.446
 RUT           H19    H    H         0.000     -4.557    3.942   -0.219
 RUT           O10    O    OH1       0.000     -3.767    4.800    1.497
 RUT           H10    H    H         0.000     -3.769    5.689    1.117
 RUT           C18    C    CH1       0.000     -2.399    4.049   -0.353
 RUT           H18    H    H         0.000     -1.537    4.045    0.328
 RUT           O9     O    OH1       0.000     -2.462    5.301   -1.041
 RUT           HO9    H    H         0.000     -1.652    5.427   -1.554
 RUT           C17    C    CH1       0.000     -2.258    2.911   -1.370
 RUT           H17    H    H         0.000     -3.064    2.979   -2.113
 RUT           O8     O    OH1       0.000     -0.992    3.008   -2.026
 RUT           HO8    H    H         0.000     -0.902    2.285   -2.662
 RUT           C21    C    CH2       0.000     -4.942    2.213    1.875
 RUT           H211   H    H         0.000     -5.815    2.249    1.220
 RUT           H212   H    H         0.000     -5.020    3.001    2.628
 RUT           O12    O    O2        0.000     -4.881    0.939    2.522
 RUT           C22    C    CH1       0.000     -6.134    0.750    3.181
 RUT           H22    H    H         0.000     -6.952    0.974    2.483
 RUT           O16    O    O2        0.000     -6.215    1.625    4.304
 RUT           C26    C    CH1       0.000     -5.044    1.427    5.092
 RUT           H26    H    H         0.000     -4.154    1.527    4.455
 RUT           C27    C    CH3       0.000     -4.993    2.478    6.203
 RUT           H273   H    H         0.000     -4.122    2.334    6.788
 RUT           H272   H    H         0.000     -4.973    3.446    5.774
 RUT           H271   H    H         0.000     -5.850    2.384    6.819
 RUT           C25    C    CH1       0.000     -5.069    0.029    5.715
 RUT           H25    H    H         0.000     -5.971   -0.083    6.333
 RUT           O15    O    OH1       0.000     -3.906   -0.154    6.525
 RUT           H15    H    H         0.000     -3.900    0.506    7.232
 RUT           C24    C    CH1       0.000     -5.082   -1.016    4.594
 RUT           H24    H    H         0.000     -4.134   -0.975    4.039
 RUT           O14    O    OH1       0.000     -5.255   -2.320    5.153
 RUT           H14    H    H         0.000     -5.277   -2.975    4.442
 RUT           C23    C    CH1       0.000     -6.247   -0.703    3.647
 RUT           H23    H    H         0.000     -6.203   -1.373    2.777
 RUT           O13    O    OH1       0.000     -7.487   -0.891    4.333
 RUT           H13    H    H         0.000     -8.219   -0.687    3.736
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
 RUT      O3     n/a    C3     START
 RUT      C3     O3     C2     .
 RUT      C9     C3     C8     .
 RUT      C4     C9     O4     .
 RUT      O4     C4     HO4    .
 RUT      HO4    O4     .      .
 RUT      C8     C9     O1     .
 RUT      C7     C8     C6     .
 RUT      H7     C7     .      .
 RUT      C6     C7     C5     .
 RUT      O5     C6     HO5    .
 RUT      HO5    O5     .      .
 RUT      C5     C6     H5     .
 RUT      H5     C5     .      .
 RUT      O1     C8     .      .
 RUT      C2     C3     O2     .
 RUT      C1     C2     C10    .
 RUT      C10    C1     C15    .
 RUT      C15    C10    C14    .
 RUT      H1     C15    .      .
 RUT      C14    C15    C13    .
 RUT      H2     C14    .      .
 RUT      C13    C14    C12    .
 RUT      O7     C13    HO7    .
 RUT      HO7    O7     .      .
 RUT      C12    C13    C11    .
 RUT      O6     C12    HO6    .
 RUT      HO6    O6     .      .
 RUT      C11    C12    H11    .
 RUT      H11    C11    .      .
 RUT      O2     C2     C16    .
 RUT      C16    O2     O11    .
 RUT      H16    C16    .      .
 RUT      O11    C16    C20    .
 RUT      C20    O11    C21    .
 RUT      H20    C20    .      .
 RUT      C19    C20    C18    .
 RUT      H19    C19    .      .
 RUT      O10    C19    H10    .
 RUT      H10    O10    .      .
 RUT      C18    C19    C17    .
 RUT      H18    C18    .      .
 RUT      O9     C18    HO9    .
 RUT      HO9    O9     .      .
 RUT      C17    C18    O8     .
 RUT      H17    C17    .      .
 RUT      O8     C17    HO8    .
 RUT      HO8    O8     .      .
 RUT      C21    C20    O12    .
 RUT      H211   C21    .      .
 RUT      H212   C21    .      .
 RUT      O12    C21    C22    .
 RUT      C22    O12    O16    .
 RUT      H22    C22    .      .
 RUT      O16    C22    C26    .
 RUT      C26    O16    C25    .
 RUT      H26    C26    .      .
 RUT      C27    C26    H271   .
 RUT      H273   C27    .      .
 RUT      H272   C27    .      .
 RUT      H271   C27    .      .
 RUT      C25    C26    C24    .
 RUT      H25    C25    .      .
 RUT      O15    C25    H15    .
 RUT      H15    O15    .      .
 RUT      C24    C25    C23    .
 RUT      H24    C24    .      .
 RUT      O14    C24    H14    .
 RUT      H14    O14    .      .
 RUT      C23    C24    O13    .
 RUT      H23    C23    .      .
 RUT      O13    C23    H13    .
 RUT      H13    O13    .      END
 RUT      O1     C1     .    ADD
 RUT      C4     C5     .    ADD
 RUT      C10    C11    .    ADD
 RUT      C16    C17    .    ADD
 RUT      C22    C23    .    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
 RUT      O1     C1        single      1.370    0.020
 RUT      O1     C8        single      1.370    0.020
 RUT      C1     C2        double      1.487    0.020
 RUT      C10    C1        single      1.487    0.020
 RUT      O2     C2        single      1.370    0.020
 RUT      C2     C3        single      1.487    0.020
 RUT      C16    O2        single      1.426    0.020
 RUT      C3     O3        double      1.250    0.020
 RUT      C9     C3        single      1.490    0.020
 RUT      O4     C4        single      1.362    0.020
 RUT      C4     C5        double      1.390    0.020
 RUT      C4     C9        single      1.490    0.020
 RUT      HO4    O4        single      0.967    0.020
 RUT      C5     C6        single      1.390    0.020
 RUT      H5     C5        single      1.083    0.020
 RUT      O5     C6        single      1.362    0.020
 RUT      C6     C7        double      1.390    0.020
 RUT      HO5    O5        single      0.967    0.020
 RUT      C7     C8        single      1.390    0.020
 RUT      H7     C7        single      1.083    0.020
 RUT      C8     C9        double      1.490    0.020
 RUT      C10    C11       double      1.390    0.020
 RUT      C15    C10       single      1.390    0.020
 RUT      C11    C12       single      1.390    0.020
 RUT      H11    C11       single      1.083    0.020
 RUT      O6     C12       single      1.362    0.020
 RUT      C12    C13       double      1.487    0.020
 RUT      HO6    O6        single      0.967    0.020
 RUT      O7     C13       single      1.362    0.020
 RUT      C13    C14       single      1.390    0.020
 RUT      HO7    O7        single      0.967    0.020
 RUT      C14    C15       double      1.390    0.020
 RUT      H2     C14       single      1.083    0.020
 RUT      H1     C15       single      1.083    0.020
 RUT      C16    C17       single      1.524    0.020
 RUT      O11    C16       single      1.426    0.020
 RUT      H16    C16       single      1.099    0.020
 RUT      O8     C17       single      1.432    0.020
 RUT      C17    C18       single      1.524    0.020
 RUT      H17    C17       single      1.099    0.020
 RUT      HO8    O8        single      0.967    0.020
 RUT      O9     C18       single      1.432    0.020
 RUT      C18    C19       single      1.524    0.020
 RUT      H18    C18       single      1.099    0.020
 RUT      HO9    O9        single      0.967    0.020
 RUT      O10    C19       single      1.432    0.020
 RUT      C19    C20       single      1.524    0.020
 RUT      H19    C19       single      1.099    0.020
 RUT      H10    O10       single      0.967    0.020
 RUT      C21    C20       single      1.524    0.020
 RUT      C20    O11       single      1.426    0.020
 RUT      H20    C20       single      1.099    0.020
 RUT      O12    C21       single      1.426    0.020
 RUT      H211   C21       single      1.092    0.020
 RUT      H212   C21       single      1.092    0.020
 RUT      C22    O12       single      1.426    0.020
 RUT      C22    C23       single      1.524    0.020
 RUT      O16    C22       single      1.426    0.020
 RUT      H22    C22       single      1.099    0.020
 RUT      O13    C23       single      1.432    0.020
 RUT      C23    C24       single      1.524    0.020
 RUT      H23    C23       single      1.099    0.020
 RUT      H13    O13       single      0.967    0.020
 RUT      O14    C24       single      1.432    0.020
 RUT      C24    C25       single      1.524    0.020
 RUT      H24    C24       single      1.099    0.020
 RUT      H14    O14       single      0.967    0.020
 RUT      O15    C25       single      1.432    0.020
 RUT      C25    C26       single      1.524    0.020
 RUT      H25    C25       single      1.099    0.020
 RUT      H15    O15       single      0.967    0.020
 RUT      C27    C26       single      1.524    0.020
 RUT      C26    O16       single      1.426    0.020
 RUT      H26    C26       single      1.099    0.020
 RUT      H271   C27       single      1.059    0.020
 RUT      H272   C27       single      1.059    0.020
 RUT      H273   C27       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
 RUT      O3     C3     C9      120.000    3.000
 RUT      O3     C3     C2      120.000    3.000
 RUT      C9     C3     C2      120.000    3.000
 RUT      C3     C9     C4      120.000    3.000
 RUT      C3     C9     C8      120.000    3.000
 RUT      C4     C9     C8      120.000    3.000
 RUT      C9     C4     O4      120.000    3.000
 RUT      C9     C4     C5      120.000    3.000
 RUT      O4     C4     C5      120.000    3.000
 RUT      C4     O4     HO4     109.470    3.000
 RUT      C9     C8     C7      120.000    3.000
 RUT      C9     C8     O1      120.000    3.000
 RUT      C7     C8     O1      120.000    3.000
 RUT      C8     C7     H7      120.000    3.000
 RUT      C8     C7     C6      120.000    3.000
 RUT      H7     C7     C6      120.000    3.000
 RUT      C7     C6     O5      120.000    3.000
 RUT      C7     C6     C5      120.000    3.000
 RUT      O5     C6     C5      120.000    3.000
 RUT      C6     O5     HO5     109.470    3.000
 RUT      C6     C5     H5      120.000    3.000
 RUT      C6     C5     C4      120.000    3.000
 RUT      H5     C5     C4      120.000    3.000
 RUT      C8     O1     C1      120.000    3.000
 RUT      C3     C2     C1      120.000    3.000
 RUT      C3     C2     O2      120.000    3.000
 RUT      C1     C2     O2      120.000    3.000
 RUT      C2     C1     C10     120.000    3.000
 RUT      C2     C1     O1      120.000    3.000
 RUT      C10    C1     O1      120.000    3.000
 RUT      C1     C10    C15     120.000    3.000
 RUT      C1     C10    C11     120.000    3.000
 RUT      C15    C10    C11     120.000    3.000
 RUT      C10    C15    H1      120.000    3.000
 RUT      C10    C15    C14     120.000    3.000
 RUT      H1     C15    C14     120.000    3.000
 RUT      C15    C14    H2      120.000    3.000
 RUT      C15    C14    C13     120.000    3.000
 RUT      H2     C14    C13     120.000    3.000
 RUT      C14    C13    O7      120.000    3.000
 RUT      C14    C13    C12     120.000    3.000
 RUT      O7     C13    C12     120.000    3.000
 RUT      C13    O7     HO7     109.470    3.000
 RUT      C13    C12    O6      120.000    3.000
 RUT      C13    C12    C11     120.000    3.000
 RUT      O6     C12    C11     120.000    3.000
 RUT      C12    O6     HO6     109.470    3.000
 RUT      C12    C11    H11     120.000    3.000
 RUT      C12    C11    C10     120.000    3.000
 RUT      H11    C11    C10     120.000    3.000
 RUT      C2     O2     C16     120.000    3.000
 RUT      O2     C16    H16     109.470    3.000
 RUT      O2     C16    O11     109.470    3.000
 RUT      O2     C16    C17     109.470    3.000
 RUT      H16    C16    O11     109.470    3.000
 RUT      H16    C16    C17     108.340    3.000
 RUT      O11    C16    C17     109.470    3.000
 RUT      C16    O11    C20     111.800    3.000
 RUT      O11    C20    H20     109.470    3.000
 RUT      O11    C20    C19     109.470    3.000
 RUT      O11    C20    C21     109.470    3.000
 RUT      H20    C20    C19     108.340    3.000
 RUT      H20    C20    C21     108.340    3.000
 RUT      C19    C20    C21     111.000    3.000
 RUT      C20    C19    H19     108.340    3.000
 RUT      C20    C19    O10     109.470    3.000
 RUT      C20    C19    C18     111.000    3.000
 RUT      H19    C19    O10     109.470    3.000
 RUT      H19    C19    C18     108.340    3.000
 RUT      O10    C19    C18     109.470    3.000
 RUT      C19    O10    H10     109.470    3.000
 RUT      C19    C18    H18     108.340    3.000
 RUT      C19    C18    O9      109.470    3.000
 RUT      C19    C18    C17     111.000    3.000
 RUT      H18    C18    O9      109.470    3.000
 RUT      H18    C18    C17     108.340    3.000
 RUT      O9     C18    C17     109.470    3.000
 RUT      C18    O9     HO9     109.470    3.000
 RUT      C18    C17    H17     108.340    3.000
 RUT      C18    C17    O8      109.470    3.000
 RUT      C18    C17    C16     111.000    3.000
 RUT      H17    C17    O8      109.470    3.000
 RUT      H17    C17    C16     108.340    3.000
 RUT      O8     C17    C16     109.470    3.000
 RUT      C17    O8     HO8     109.470    3.000
 RUT      C20    C21    H211    109.470    3.000
 RUT      C20    C21    H212    109.470    3.000
 RUT      C20    C21    O12     109.470    3.000
 RUT      H211   C21    H212    107.900    3.000
 RUT      H211   C21    O12     109.470    3.000
 RUT      H212   C21    O12     109.470    3.000
 RUT      C21    O12    C22     111.800    3.000
 RUT      O12    C22    H22     109.470    3.000
 RUT      O12    C22    O16     109.470    3.000
 RUT      O12    C22    C23     109.470    3.000
 RUT      H22    C22    O16     109.470    3.000
 RUT      H22    C22    C23     108.340    3.000
 RUT      O16    C22    C23     109.470    3.000
 RUT      C22    O16    C26     111.800    3.000
 RUT      O16    C26    H26     109.470    3.000
 RUT      O16    C26    C27     109.470    3.000
 RUT      O16    C26    C25     109.470    3.000
 RUT      H26    C26    C27     108.340    3.000
 RUT      H26    C26    C25     108.340    3.000
 RUT      C27    C26    C25     111.000    3.000
 RUT      C26    C27    H273    109.470    3.000
 RUT      C26    C27    H272    109.470    3.000
 RUT      C26    C27    H271    109.470    3.000
 RUT      H273   C27    H272    109.470    3.000
 RUT      H273   C27    H271    109.470    3.000
 RUT      H272   C27    H271    109.470    3.000
 RUT      C26    C25    H25     108.340    3.000
 RUT      C26    C25    O15     109.470    3.000
 RUT      C26    C25    C24     111.000    3.000
 RUT      H25    C25    O15     109.470    3.000
 RUT      H25    C25    C24     108.340    3.000
 RUT      O15    C25    C24     109.470    3.000
 RUT      C25    O15    H15     109.470    3.000
 RUT      C25    C24    H24     108.340    3.000
 RUT      C25    C24    O14     109.470    3.000
 RUT      C25    C24    C23     111.000    3.000
 RUT      H24    C24    O14     109.470    3.000
 RUT      H24    C24    C23     108.340    3.000
 RUT      O14    C24    C23     109.470    3.000
 RUT      C24    O14    H14     109.470    3.000
 RUT      C24    C23    H23     108.340    3.000
 RUT      C24    C23    O13     109.470    3.000
 RUT      C24    C23    C22     111.000    3.000
 RUT      H23    C23    O13     109.470    3.000
 RUT      H23    C23    C22     108.340    3.000
 RUT      O13    C23    C22     109.470    3.000
 RUT      C23    O13    H13     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
 RUT      CONST_1  O3     C3     C9     C8       180.000    0.000   0
 RUT      CONST_2  C3     C9     C4     O4         0.000    0.000   0
 RUT      CONST_3  C9     C4     C5     C6         0.000    0.000   0
 RUT      var_1    C9     C4     O4     HO4      -90.045   20.000   1
 RUT      CONST_4  C3     C9     C8     O1         0.000    0.000   0
 RUT      CONST_5  C9     C8     C7     C6         0.000    0.000   0
 RUT      CONST_6  C8     C7     C6     C5         0.000    0.000   0
 RUT      var_2    C7     C6     O5     HO5       89.986   20.000   1
 RUT      CONST_7  C7     C6     C5     C4         0.000    0.000   0
 RUT      CONST_8  C9     C8     O1     C1         0.000    0.000   0
 RUT      CONST_9  C8     O1     C1     C2         0.000    0.000   0
 RUT      CONST_10 O3     C3     C2     O2         0.000    0.000   0
 RUT      CONST_11 C3     C2     C1     C10      180.000    0.000   0
 RUT      CONST_12 C2     C1     C10    C15        0.000    0.000   0
 RUT      CONST_13 C1     C10    C11    C12      180.000    0.000   0
 RUT      CONST_14 C1     C10    C15    C14      180.000    0.000   0
 RUT      CONST_15 C10    C15    C14    C13        0.000    0.000   0
 RUT      CONST_16 C15    C14    C13    C12        0.000    0.000   0
 RUT      var_3    C14    C13    O7     HO7       94.874   20.000   1
 RUT      CONST_17 C14    C13    C12    C11        0.000    0.000   0
 RUT      var_4    C13    C12    O6     HO6       94.945   20.000   1
 RUT      CONST_18 C13    C12    C11    C10        0.000    0.000   0
 RUT      var_5    C3     C2     O2     C16      -67.669   20.000   1
 RUT      var_6    C2     O2     C16    O11      -70.206   20.000   1
 RUT      var_7    O2     C16    C17    C18      180.000   20.000   3
 RUT      var_8    O2     C16    O11    C20      180.000   20.000   1
 RUT      var_9    C16    O11    C20    C21      180.000   20.000   1
 RUT      var_10   O11    C20    C19    C18      -60.000   20.000   3
 RUT      var_11   C20    C19    O10    H10      179.523   20.000   1
 RUT      var_12   C20    C19    C18    C17       60.000   20.000   3
 RUT      var_13   C19    C18    O9     HO9     -179.244   20.000   1
 RUT      var_14   C19    C18    C17    O8       180.000   20.000   3
 RUT      var_15   C18    C17    O8     HO8      179.578   20.000   1
 RUT      var_16   O11    C20    C21    O12       64.298   20.000   3
 RUT      var_17   C20    C21    O12    C22     -175.055   20.000   1
 RUT      var_18   C21    O12    C22    O16      -71.301   20.000   1
 RUT      var_19   O12    C22    C23    C24       60.000   20.000   3
 RUT      var_20   O12    C22    O16    C26      -60.000   20.000   1
 RUT      var_21   C22    O16    C26    C25      -60.000   20.000   1
 RUT      var_22   O16    C26    C27    H271      60.146   20.000   3
 RUT      var_23   O16    C26    C25    C24       60.000   20.000   3
 RUT      var_24   C26    C25    O15    H15       60.517   20.000   1
 RUT      var_25   C26    C25    C24    C23      -60.000   20.000   3
 RUT      var_26   C25    C24    O14    H14      179.135   20.000   1
 RUT      var_27   C25    C24    C23    O13      -60.000   20.000   3
 RUT      var_28   C24    C23    O13    H13      179.595   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
 RUT      chir_01  C16    O2     C17    O11       negativ
 RUT      chir_02  C17    C16    O8     C18       positiv
 RUT      chir_03  C18    C17    O9     C19       negativ
 RUT      chir_04  C19    C18    O10    C20       positiv
 RUT      chir_05  C20    C19    C21    O11       negativ
 RUT      chir_06  C22    O12    C23    O16       negativ
 RUT      chir_07  C23    C22    O13    C24       positiv
 RUT      chir_08  C24    C23    O14    C25       positiv
 RUT      chir_09  C25    C24    O15    C26       negativ
 RUT      chir_10  C26    C25    C27    O16       positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 RUT      plan-1    C1        0.020
 RUT      plan-1    O1        0.020
 RUT      plan-1    C2        0.020
 RUT      plan-1    C10       0.020
 RUT      plan-1    C3        0.020
 RUT      plan-1    O2        0.020
 RUT      plan-1    O3        0.020
 RUT      plan-1    C9        0.020
 RUT      plan-1    C4        0.020
 RUT      plan-1    C8        0.020
 RUT      plan-1    C5        0.020
 RUT      plan-1    C6        0.020
 RUT      plan-1    C7        0.020
 RUT      plan-1    O4        0.020
 RUT      plan-1    H5        0.020
 RUT      plan-1    O5        0.020
 RUT      plan-1    H7        0.020
 RUT      plan-2    C10       0.020
 RUT      plan-2    C1        0.020
 RUT      plan-2    C11       0.020
 RUT      plan-2    C15       0.020
 RUT      plan-2    C12       0.020
 RUT      plan-2    C13       0.020
 RUT      plan-2    C14       0.020
 RUT      plan-2    H11       0.020
 RUT      plan-2    O6        0.020
 RUT      plan-2    O7        0.020
 RUT      plan-2    H2        0.020
 RUT      plan-2    H1        0.020
# ------------------------------------------------------