File: CST.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
CST      CST '[[PHENYLALANINE-CARBONYL-AMINO-2-(2-' non-polymer        84  45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CST
#
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
 CST           O9     O    OC       -0.500      0.000    0.000    0.000
 CST           C9     C    C         0.000     -0.384    1.185   -0.112
 CST           O1     O    OC       -0.500      0.043    1.893   -1.051
 CST           C8     C    CH1       0.000     -1.360    1.757    0.882
 CST           H8     H    H         0.000     -1.974    2.525    0.391
 CST           C7     C    CH2       0.000     -0.593    2.386    2.046
 CST           H71    H    H         0.000      0.053    3.182    1.668
 CST           H72    H    H         0.000      0.019    1.623    2.533
 CST           C4     C    CR6       0.000     -1.570    2.958    3.040
 CST           C3     C    CR16      0.000     -2.041    2.174    4.077
 CST           H3     H    H         0.000     -1.708    1.148    4.174
 CST           C2     C    CR16      0.000     -2.936    2.700    4.989
 CST           H2     H    H         0.000     -3.305    2.086    5.801
 CST           C5     C    CR16      0.000     -1.990    4.270    2.920
 CST           H5     H    H         0.000     -1.615    4.886    2.113
 CST           C6     C    CR16      0.000     -2.889    4.794    3.829
 CST           H6     H    H         0.000     -3.224    5.819    3.730
 CST           C1     C    CR16      0.000     -3.361    4.010    4.865
 CST           H1     H    H         0.000     -4.064    4.421    5.580
 CST           N1     N    NH1       0.000     -2.226    0.690    1.387
 CST           HN1    H    H         0.000     -1.956    0.168    2.209
 CST           C10    C    C         0.000     -3.383    0.404    0.757
 CST           O2     O    O         0.000     -3.707    1.030   -0.229
 CST           C11    C    CH1       0.000     -4.273   -0.696    1.277
 CST           H11    H    H         0.000     -4.582   -0.461    2.305
 CST           C12    C    CH2       0.000     -3.508   -2.021    1.264
 CST           H121   H    H         0.000     -2.601   -1.923    1.865
 CST           H122   H    H         0.000     -3.237   -2.274    0.237
 CST           C13    C    CH1       0.000     -4.392   -3.125    1.847
 CST           H13    H    H         0.000     -5.339   -3.168    1.291
 CST           C15    C    CH3       0.000     -4.678   -2.825    3.319
 CST           H153   H    H         0.000     -5.269   -1.948    3.394
 CST           H152   H    H         0.000     -5.200   -3.639    3.752
 CST           H151   H    H         0.000     -3.765   -2.678    3.835
 CST           C14    C    CH3       0.000     -3.670   -4.469    1.732
 CST           H143   H    H         0.000     -3.470   -4.678    0.713
 CST           H142   H    H         0.000     -2.757   -4.428    2.268
 CST           H141   H    H         0.000     -4.281   -5.235    2.135
 CST           N2     N    NH1       0.000     -5.459   -0.808    0.425
 CST           HN2    H    H         0.000     -5.375   -1.182   -0.510
 CST           C16    C    C         0.000     -6.661   -0.412    0.886
 CST           O3     O    O         0.000     -6.761    0.035    2.008
 CST           C17    C    CH1       0.000     -7.880   -0.525    0.008
 CST           H17    H    H         0.000     -8.035   -1.578   -0.269
 CST           C18    C    CH1       0.000     -7.676    0.310   -1.257
 CST           H18    H    H         0.000     -7.521    1.361   -0.976
 CST           N3     N    N         0.000     -6.501   -0.175   -1.970
 CST           C21    C    C         0.000     -6.428   -0.264   -3.257
 CST           N4     N    NH2       0.000     -5.261   -0.717   -3.826
 CST           HN42   H    H         0.000     -5.170   -0.799   -4.837
 CST           HN41   H    H         0.000     -4.466   -0.979   -3.246
 CST           N5     N    NH1       0.000     -7.475    0.078   -4.079
 CST           HN5    H    H         0.000     -7.468   -0.179   -5.056
 CST           C20    C    CH2       0.000     -8.605    0.824   -3.507
 CST           H201   H    H         0.000     -9.481    0.747   -4.155
 CST           H202   H    H         0.000     -8.342    1.876   -3.377
 CST           C19    C    CH2       0.000     -8.922    0.201   -2.139
 CST           H192   H    H         0.000     -9.192   -0.850   -2.262
 CST           H191   H    H         0.000     -9.750    0.736   -1.669
 CST           N6     N    NH1       0.000     -9.052   -0.034    0.736
 CST           HN6    H    H         0.000     -8.947    0.689    1.433
 CST           C22    C    C         0.000    -10.271   -0.546    0.473
 CST           O4     O    O         0.000    -10.398   -1.415   -0.366
 CST           N7     N    NH1       0.000    -11.350   -0.093    1.141
 CST           HN7    H    H         0.000    -11.246    0.630    1.838
 CST           C23    C    CH1       0.000    -12.675   -0.650    0.857
 CST           H23    H    H         0.000    -12.572   -1.695    0.534
 CST           C24    C    C         0.000    -13.332    0.152   -0.238
 CST           O6     O    OC       -0.500    -13.066    1.367   -0.369
 CST           O5     O    OC       -0.500    -14.142   -0.399   -1.016
 CST           C25    C    CH2       0.000    -13.536   -0.588    2.119
 CST           H251   H    H         0.000    -14.524   -1.002    1.905
 CST           H252   H    H         0.000    -13.640    0.451    2.438
 CST           C26    C    CR6       0.000    -12.881   -1.389    3.214
 CST           C31    C    CR16      0.000    -13.178   -2.730    3.362
 CST           H31    H    H         0.000    -13.885   -3.205    2.694
 CST           C30    C    CR16      0.000    -12.573   -3.465    4.363
 CST           H30    H    H         0.000    -12.801   -4.518    4.475
 CST           C29    C    CR16      0.000    -11.677   -2.857    5.223
 CST           H29    H    H         0.000    -11.205   -3.433    6.009
 CST           C28    C    CR16      0.000    -11.383   -1.514    5.078
 CST           H28    H    H         0.000    -10.682   -1.037    5.751
 CST           C27    C    CR16      0.000    -11.986   -0.781    4.074
 CST           H27    H    H         0.000    -11.757    0.272    3.961
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
 CST      O9     n/a    C9     START
 CST      C9     O9     C8     .
 CST      O1     C9     .      .
 CST      C8     C9     N1     .
 CST      H8     C8     .      .
 CST      C7     C8     C4     .
 CST      H71    C7     .      .
 CST      H72    C7     .      .
 CST      C4     C7     C5     .
 CST      C3     C4     C2     .
 CST      H3     C3     .      .
 CST      C2     C3     H2     .
 CST      H2     C2     .      .
 CST      C5     C4     C6     .
 CST      H5     C5     .      .
 CST      C6     C5     C1     .
 CST      H6     C6     .      .
 CST      C1     C6     H1     .
 CST      H1     C1     .      .
 CST      N1     C8     C10    .
 CST      HN1    N1     .      .
 CST      C10    N1     C11    .
 CST      O2     C10    .      .
 CST      C11    C10    N2     .
 CST      H11    C11    .      .
 CST      C12    C11    C13    .
 CST      H121   C12    .      .
 CST      H122   C12    .      .
 CST      C13    C12    C14    .
 CST      H13    C13    .      .
 CST      C15    C13    H151   .
 CST      H153   C15    .      .
 CST      H152   C15    .      .
 CST      H151   C15    .      .
 CST      C14    C13    H141   .
 CST      H143   C14    .      .
 CST      H142   C14    .      .
 CST      H141   C14    .      .
 CST      N2     C11    C16    .
 CST      HN2    N2     .      .
 CST      C16    N2     C17    .
 CST      O3     C16    .      .
 CST      C17    C16    N6     .
 CST      H17    C17    .      .
 CST      C18    C17    N3     .
 CST      H18    C18    .      .
 CST      N3     C18    C21    .
 CST      C21    N3     N5     .
 CST      N4     C21    HN41   .
 CST      HN42   N4     .      .
 CST      HN41   N4     .      .
 CST      N5     C21    C20    .
 CST      HN5    N5     .      .
 CST      C20    N5     C19    .
 CST      H201   C20    .      .
 CST      H202   C20    .      .
 CST      C19    C20    H191   .
 CST      H192   C19    .      .
 CST      H191   C19    .      .
 CST      N6     C17    C22    .
 CST      HN6    N6     .      .
 CST      C22    N6     N7     .
 CST      O4     C22    .      .
 CST      N7     C22    C23    .
 CST      HN7    N7     .      .
 CST      C23    N7     C25    .
 CST      H23    C23    .      .
 CST      C24    C23    O5     .
 CST      O6     C24    .      .
 CST      O5     C24    .      .
 CST      C25    C23    C26    .
 CST      H251   C25    .      .
 CST      H252   C25    .      .
 CST      C26    C25    C31    .
 CST      C31    C26    C30    .
 CST      H31    C31    .      .
 CST      C30    C31    C29    .
 CST      H30    C30    .      .
 CST      C29    C30    C28    .
 CST      H29    C29    .      .
 CST      C28    C29    C27    .
 CST      H28    C28    .      .
 CST      C27    C28    H27    .
 CST      H27    C27    .      END
 CST      C1     C2     .    ADD
 CST      C18    C19    .    ADD
 CST      C26    C27    .    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
 CST      C1     C2        double      1.390    0.020
 CST      C1     C6        single      1.390    0.020
 CST      H1     C1        single      1.083    0.020
 CST      C2     C3        single      1.390    0.020
 CST      H2     C2        single      1.083    0.020
 CST      C3     C4        double      1.390    0.020
 CST      H3     C3        single      1.083    0.020
 CST      C5     C4        single      1.390    0.020
 CST      C4     C7        single      1.511    0.020
 CST      C6     C5        double      1.390    0.020
 CST      H5     C5        single      1.083    0.020
 CST      H6     C6        single      1.083    0.020
 CST      C7     C8        single      1.524    0.020
 CST      H71    C7        single      1.092    0.020
 CST      H72    C7        single      1.092    0.020
 CST      C8     C9        single      1.500    0.020
 CST      N1     C8        single      1.450    0.020
 CST      H8     C8        single      1.099    0.020
 CST      O1     C9        deloc       1.250    0.020
 CST      C9     O9        deloc       1.250    0.020
 CST      C11    C10       single      1.500    0.020
 CST      C10    N1        single      1.330    0.020
 CST      O2     C10       double      1.220    0.020
 CST      C12    C11       single      1.524    0.020
 CST      N2     C11       single      1.450    0.020
 CST      H11    C11       single      1.099    0.020
 CST      C13    C12       single      1.524    0.020
 CST      H121   C12       single      1.092    0.020
 CST      H122   C12       single      1.092    0.020
 CST      C14    C13       single      1.524    0.020
 CST      C15    C13       single      1.524    0.020
 CST      H13    C13       single      1.099    0.020
 CST      H141   C14       single      1.059    0.020
 CST      H142   C14       single      1.059    0.020
 CST      H143   C14       single      1.059    0.020
 CST      H151   C15       single      1.059    0.020
 CST      H152   C15       single      1.059    0.020
 CST      H153   C15       single      1.059    0.020
 CST      C17    C16       single      1.500    0.020
 CST      C16    N2        single      1.330    0.020
 CST      O3     C16       double      1.220    0.020
 CST      C18    C17       single      1.524    0.020
 CST      N6     C17       single      1.450    0.020
 CST      H17    C17       single      1.099    0.020
 CST      C18    C19       single      1.524    0.020
 CST      N3     C18       single      1.455    0.020
 CST      H18    C18       single      1.099    0.020
 CST      C19    C20       single      1.524    0.020
 CST      H191   C19       single      1.092    0.020
 CST      H192   C19       single      1.092    0.020
 CST      C20    N5        single      1.450    0.020
 CST      H201   C20       single      1.092    0.020
 CST      H202   C20       single      1.092    0.020
 CST      C21    N3        double      1.260    0.020
 CST      N4     C21       single      1.332    0.020
 CST      N5     C21       single      1.330    0.020
 CST      C22    N6        single      1.330    0.020
 CST      N7     C22       single      1.330    0.020
 CST      O4     C22       double      1.220    0.020
 CST      C24    C23       single      1.500    0.020
 CST      C25    C23       single      1.524    0.020
 CST      C23    N7        single      1.450    0.020
 CST      H23    C23       single      1.099    0.020
 CST      O5     C24       deloc       1.250    0.020
 CST      O6     C24       deloc       1.250    0.020
 CST      C26    C25       single      1.511    0.020
 CST      H251   C25       single      1.092    0.020
 CST      H252   C25       single      1.092    0.020
 CST      C26    C27       double      1.390    0.020
 CST      C31    C26       single      1.390    0.020
 CST      C27    C28       single      1.390    0.020
 CST      H27    C27       single      1.083    0.020
 CST      C28    C29       double      1.390    0.020
 CST      H28    C28       single      1.083    0.020
 CST      C29    C30       single      1.390    0.020
 CST      H29    C29       single      1.083    0.020
 CST      C30    C31       double      1.390    0.020
 CST      H30    C30       single      1.083    0.020
 CST      H31    C31       single      1.083    0.020
 CST      HN1    N1        single      1.010    0.020
 CST      HN2    N2        single      1.010    0.020
 CST      HN41   N4        single      1.010    0.020
 CST      HN42   N4        single      1.010    0.020
 CST      HN5    N5        single      1.010    0.020
 CST      HN6    N6        single      1.010    0.020
 CST      HN7    N7        single      1.010    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
 CST      O9     C9     O1      123.000    3.000
 CST      O9     C9     C8      118.500    3.000
 CST      O1     C9     C8      118.500    3.000
 CST      C9     C8     H8      108.810    3.000
 CST      C9     C8     C7      109.470    3.000
 CST      C9     C8     N1      111.600    3.000
 CST      H8     C8     C7      108.340    3.000
 CST      H8     C8     N1      108.550    3.000
 CST      C7     C8     N1      110.000    3.000
 CST      C8     C7     H71     109.470    3.000
 CST      C8     C7     H72     109.470    3.000
 CST      C8     C7     C4      109.470    3.000
 CST      H71    C7     H72     107.900    3.000
 CST      H71    C7     C4      109.470    3.000
 CST      H72    C7     C4      109.470    3.000
 CST      C7     C4     C3      120.000    3.000
 CST      C7     C4     C5      120.000    3.000
 CST      C3     C4     C5      120.000    3.000
 CST      C4     C3     H3      120.000    3.000
 CST      C4     C3     C2      120.000    3.000
 CST      H3     C3     C2      120.000    3.000
 CST      C3     C2     H2      120.000    3.000
 CST      C3     C2     C1      120.000    3.000
 CST      H2     C2     C1      120.000    3.000
 CST      C4     C5     H5      120.000    3.000
 CST      C4     C5     C6      120.000    3.000
 CST      H5     C5     C6      120.000    3.000
 CST      C5     C6     H6      120.000    3.000
 CST      C5     C6     C1      120.000    3.000
 CST      H6     C6     C1      120.000    3.000
 CST      C6     C1     H1      120.000    3.000
 CST      C6     C1     C2      120.000    3.000
 CST      H1     C1     C2      120.000    3.000
 CST      C8     N1     HN1     118.500    3.000
 CST      C8     N1     C10     121.500    3.000
 CST      HN1    N1     C10     120.000    3.000
 CST      N1     C10    O2      123.000    3.000
 CST      N1     C10    C11     116.500    3.000
 CST      O2     C10    C11     120.500    3.000
 CST      C10    C11    H11     108.810    3.000
 CST      C10    C11    C12     109.470    3.000
 CST      C10    C11    N2      111.600    3.000
 CST      H11    C11    C12     108.340    3.000
 CST      H11    C11    N2      108.550    3.000
 CST      C12    C11    N2      110.000    3.000
 CST      C11    C12    H121    109.470    3.000
 CST      C11    C12    H122    109.470    3.000
 CST      C11    C12    C13     111.000    3.000
 CST      H121   C12    H122    107.900    3.000
 CST      H121   C12    C13     109.470    3.000
 CST      H122   C12    C13     109.470    3.000
 CST      C12    C13    H13     108.340    3.000
 CST      C12    C13    C15     111.000    3.000
 CST      C12    C13    C14     111.000    3.000
 CST      H13    C13    C15     108.340    3.000
 CST      H13    C13    C14     108.340    3.000
 CST      C15    C13    C14     111.000    3.000
 CST      C13    C15    H153    109.470    3.000
 CST      C13    C15    H152    109.470    3.000
 CST      C13    C15    H151    109.470    3.000
 CST      H153   C15    H152    109.470    3.000
 CST      H153   C15    H151    109.470    3.000
 CST      H152   C15    H151    109.470    3.000
 CST      C13    C14    H143    109.470    3.000
 CST      C13    C14    H142    109.470    3.000
 CST      C13    C14    H141    109.470    3.000
 CST      H143   C14    H142    109.470    3.000
 CST      H143   C14    H141    109.470    3.000
 CST      H142   C14    H141    109.470    3.000
 CST      C11    N2     HN2     118.500    3.000
 CST      C11    N2     C16     121.500    3.000
 CST      HN2    N2     C16     120.000    3.000
 CST      N2     C16    O3      123.000    3.000
 CST      N2     C16    C17     116.500    3.000
 CST      O3     C16    C17     120.500    3.000
 CST      C16    C17    H17     108.810    3.000
 CST      C16    C17    C18     109.470    3.000
 CST      C16    C17    N6      111.600    3.000
 CST      H17    C17    C18     108.340    3.000
 CST      H17    C17    N6      108.550    3.000
 CST      C18    C17    N6      110.000    3.000
 CST      C17    C18    H18     108.340    3.000
 CST      C17    C18    N3      105.000    3.000
 CST      C17    C18    C19     111.000    3.000
 CST      H18    C18    N3      109.470    3.000
 CST      H18    C18    C19     108.340    3.000
 CST      N3     C18    C19     105.000    3.000
 CST      C18    N3     C21     121.000    3.000
 CST      N3     C21    N4      120.000    3.000
 CST      N3     C21    N5      120.000    3.000
 CST      N4     C21    N5      120.000    3.000
 CST      C21    N4     HN42    120.000    3.000
 CST      C21    N4     HN41    120.000    3.000
 CST      HN42   N4     HN41    120.000    3.000
 CST      C21    N5     HN5     120.000    3.000
 CST      C21    N5     C20     121.500    3.000
 CST      HN5    N5     C20     118.500    3.000
 CST      N5     C20    H201    109.470    3.000
 CST      N5     C20    H202    109.470    3.000
 CST      N5     C20    C19     112.000    3.000
 CST      H201   C20    H202    107.900    3.000
 CST      H201   C20    C19     109.470    3.000
 CST      H202   C20    C19     109.470    3.000
 CST      C20    C19    H192    109.470    3.000
 CST      C20    C19    H191    109.470    3.000
 CST      C20    C19    C18     111.000    3.000
 CST      H192   C19    H191    107.900    3.000
 CST      H192   C19    C18     109.470    3.000
 CST      H191   C19    C18     109.470    3.000
 CST      C17    N6     HN6     118.500    3.000
 CST      C17    N6     C22     121.500    3.000
 CST      HN6    N6     C22     120.000    3.000
 CST      N6     C22    O4      123.000    3.000
 CST      N6     C22    N7      120.000    3.000
 CST      O4     C22    N7      123.000    3.000
 CST      C22    N7     HN7     120.000    3.000
 CST      C22    N7     C23     121.500    3.000
 CST      HN7    N7     C23     118.500    3.000
 CST      N7     C23    H23     108.550    3.000
 CST      N7     C23    C24     111.600    3.000
 CST      N7     C23    C25     110.000    3.000
 CST      H23    C23    C24     108.810    3.000
 CST      H23    C23    C25     108.340    3.000
 CST      C24    C23    C25     109.470    3.000
 CST      C23    C24    O6      118.500    3.000
 CST      C23    C24    O5      118.500    3.000
 CST      O6     C24    O5      123.000    3.000
 CST      C23    C25    H251    109.470    3.000
 CST      C23    C25    H252    109.470    3.000
 CST      C23    C25    C26     109.470    3.000
 CST      H251   C25    H252    107.900    3.000
 CST      H251   C25    C26     109.470    3.000
 CST      H252   C25    C26     109.470    3.000
 CST      C25    C26    C31     120.000    3.000
 CST      C25    C26    C27     120.000    3.000
 CST      C31    C26    C27     120.000    3.000
 CST      C26    C31    H31     120.000    3.000
 CST      C26    C31    C30     120.000    3.000
 CST      H31    C31    C30     120.000    3.000
 CST      C31    C30    H30     120.000    3.000
 CST      C31    C30    C29     120.000    3.000
 CST      H30    C30    C29     120.000    3.000
 CST      C30    C29    H29     120.000    3.000
 CST      C30    C29    C28     120.000    3.000
 CST      H29    C29    C28     120.000    3.000
 CST      C29    C28    H28     120.000    3.000
 CST      C29    C28    C27     120.000    3.000
 CST      H28    C28    C27     120.000    3.000
 CST      C28    C27    H27     120.000    3.000
 CST      C28    C27    C26     120.000    3.000
 CST      H27    C27    C26     120.000    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
 CST      var_1    O9     C9     C8     N1       -30.026   20.000   3
 CST      var_2    C9     C8     C7     C4       179.974   20.000   3
 CST      var_3    C8     C7     C4     C5       -90.337   20.000   2
 CST      CONST_1  C7     C4     C3     C2       180.000    0.000   0
 CST      CONST_2  C4     C3     C2     C1         0.000    0.000   0
 CST      CONST_3  C7     C4     C5     C6       180.000    0.000   0
 CST      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 CST      CONST_5  C5     C6     C1     C2         0.000    0.000   0
 CST      CONST_6  C6     C1     C2     C3         0.000    0.000   0
 CST      var_4    C9     C8     N1     C10      -89.967   20.000   3
 CST      CONST_7  C8     N1     C10    C11      180.000    0.000   0
 CST      var_5    N1     C10    C11    N2       179.987   20.000   3
 CST      var_6    C10    C11    C12    C13      177.593   20.000   3
 CST      var_7    C11    C12    C13    C14      175.526   20.000   3
 CST      var_8    C12    C13    C15    H151     -53.850   20.000   3
 CST      var_9    C12    C13    C14    H141    -179.972   20.000   3
 CST      var_10   C10    C11    N2     C16     -108.859   20.000   3
 CST      CONST_8  C11    N2     C16    C17      180.000    0.000   0
 CST      var_11   N2     C16    C17    N6       179.984   20.000   3
 CST      var_12   C16    C17    C18    N3        59.483   20.000   3
 CST      var_13   C17    C18    C19    C20      180.000   20.000   3
 CST      var_14   C17    C18    N3     C21      150.000   20.000   3
 CST      CONST_9  C18    N3     C21    N5         0.000    0.000   0
 CST      CONST_10 N3     C21    N4     HN41       0.000    0.000   0
 CST      CONST_11 N3     C21    N5     C20        0.000    0.000   0
 CST      var_15   C21    N5     C20    C19      -30.000   20.000   3
 CST      var_16   N5     C20    C19    C18       60.000   20.000   3
 CST      var_17   C16    C17    N6     C22     -149.988   20.000   3
 CST      CONST_12 C17    N6     C22    N7       180.000    0.000   0
 CST      CONST_13 N6     C22    N7     C23      180.000    0.000   0
 CST      var_18   C22    N7     C23    C25      149.967   20.000   3
 CST      var_19   N7     C23    C24    O5       149.960   20.000   3
 CST      var_20   N7     C23    C25    C26      -59.993   20.000   3
 CST      var_21   C23    C25    C26    C31      -90.272   20.000   2
 CST      CONST_14 C25    C26    C27    C28      180.000    0.000   0
 CST      CONST_15 C25    C26    C31    C30      180.000    0.000   0
 CST      CONST_16 C26    C31    C30    C29        0.000    0.000   0
 CST      CONST_17 C31    C30    C29    C28        0.000    0.000   0
 CST      CONST_18 C30    C29    C28    C27        0.000    0.000   0
 CST      CONST_19 C29    C28    C27    C26        0.000    0.000   0
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
 CST      chir_01  C8     C7     C9     N1        negativ
 CST      chir_02  C11    C10    C12    N2        positiv
 CST      chir_03  C13    C12    C14    C15       negativ
 CST      chir_04  C17    C16    C18    N6        positiv
 CST      chir_05  C18    C17    C19    N3        positiv
 CST      chir_06  C23    C24    C25    N7        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
 CST      plan-1    C1        0.020
 CST      plan-1    C2        0.020
 CST      plan-1    C6        0.020
 CST      plan-1    H1        0.020
 CST      plan-1    C3        0.020
 CST      plan-1    C4        0.020
 CST      plan-1    C5        0.020
 CST      plan-1    H2        0.020
 CST      plan-1    H3        0.020
 CST      plan-1    C7        0.020
 CST      plan-1    H5        0.020
 CST      plan-1    H6        0.020
 CST      plan-2    C9        0.020
 CST      plan-2    C8        0.020
 CST      plan-2    O1        0.020
 CST      plan-2    O9        0.020
 CST      plan-3    C10       0.020
 CST      plan-3    C11       0.020
 CST      plan-3    N1        0.020
 CST      plan-3    O2        0.020
 CST      plan-3    HN1       0.020
 CST      plan-4    C16       0.020
 CST      plan-4    C17       0.020
 CST      plan-4    N2        0.020
 CST      plan-4    O3        0.020
 CST      plan-4    HN2       0.020
 CST      plan-5    C21       0.020
 CST      plan-5    N3        0.020
 CST      plan-5    N4        0.020
 CST      plan-5    N5        0.020
 CST      plan-5    HN42      0.020
 CST      plan-5    HN41      0.020
 CST      plan-5    HN5       0.020
 CST      plan-6    C22       0.020
 CST      plan-6    N6        0.020
 CST      plan-6    N7        0.020
 CST      plan-6    O4        0.020
 CST      plan-6    HN6       0.020
 CST      plan-6    HN7       0.020
 CST      plan-7    C24       0.020
 CST      plan-7    C23       0.020
 CST      plan-7    O5        0.020
 CST      plan-7    O6        0.020
 CST      plan-8    C26       0.020
 CST      plan-8    C25       0.020
 CST      plan-8    C27       0.020
 CST      plan-8    C31       0.020
 CST      plan-8    C28       0.020
 CST      plan-8    C29       0.020
 CST      plan-8    C30       0.020
 CST      plan-8    H27       0.020
 CST      plan-8    H28       0.020
 CST      plan-8    H29       0.020
 CST      plan-8    H30       0.020
 CST      plan-8    H31       0.020
 CST      plan-9    N1        0.020
 CST      plan-9    C8        0.020
 CST      plan-9    C10       0.020
 CST      plan-9    HN1       0.020
 CST      plan-10   N2        0.020
 CST      plan-10   C11       0.020
 CST      plan-10   C16       0.020
 CST      plan-10   HN2       0.020
 CST      plan-11   N3        0.020
 CST      plan-11   C18       0.020
 CST      plan-11   C21       0.020
 CST      plan-12   N4        0.020
 CST      plan-12   C21       0.020
 CST      plan-12   HN41      0.020
 CST      plan-12   HN42      0.020
 CST      plan-13   N5        0.020
 CST      plan-13   C20       0.020
 CST      plan-13   C21       0.020
 CST      plan-13   HN5       0.020
 CST      plan-14   N6        0.020
 CST      plan-14   C17       0.020
 CST      plan-14   C22       0.020
 CST      plan-14   HN6       0.020
 CST      plan-15   N7        0.020
 CST      plan-15   C22       0.020
 CST      plan-15   C23       0.020
 CST      plan-15   HN7       0.020
# ------------------------------------------------------