File: ANY.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
ANY      ANY '"2-METHYL-BUTYRIC ACID 3-(3-FORMYLAM' non-polymer        82  40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ANY
#
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
 ANY           O2     O    O         0.000      0.000    0.000    0.000
 ANY           C8     C    C1        0.000      0.081   -0.534   -1.086
 ANY           H8     H    H         0.000      1.045   -0.677   -1.545
 ANY           N1     N    NH1       0.000     -1.035   -0.947   -1.720
 ANY           HN1    H    H         0.000     -0.962   -1.469   -2.582
 ANY           C2     C    CR6       0.000     -2.296   -0.652   -1.183
 ANY           C3     C    CR16      0.000     -2.496    0.536   -0.496
 ANY           H3     H    H         0.000     -1.676    1.234   -0.376
 ANY           C4     C    CR16      0.000     -3.739    0.834    0.037
 ANY           H4     H    H         0.000     -3.886    1.764    0.571
 ANY           C5     C    CR16      0.000     -4.788   -0.047   -0.109
 ANY           H5     H    H         0.000     -5.758    0.193    0.309
 ANY           C6     C    CR6       0.000     -4.602   -1.249   -0.798
 ANY           C1     C    CR6       0.000     -3.345   -1.554   -1.333
 ANY           O1     O    OH1       0.000     -3.153   -2.718   -2.003
 ANY           HO1    H    H         0.000     -2.868   -3.403   -1.383
 ANY           C7     C    C         0.000     -5.724   -2.193   -0.956
 ANY           O3     O    O         0.000     -5.559   -3.237   -1.557
 ANY           N2     N    NH1       0.000     -6.931   -1.898   -0.436
 ANY           HN2    H    H         0.000     -7.068   -1.030    0.062
 ANY           C9     C    CH1       0.000     -8.046   -2.836   -0.593
 ANY           H9     H    H         0.000     -7.690   -3.734   -1.118
 ANY           C20    C    C         0.000     -9.120   -2.190   -1.401
 ANY           O7     O    O        -0.500     -9.810   -2.954   -2.111
 ANY           O4     O    O2       -0.500     -9.413   -0.974   -1.453
 ANY           C11    C    CH1       0.000     -8.789    0.167   -0.764
 ANY           H11    H    H         0.000     -7.777   -0.119   -0.447
 ANY           C27    C    CH3       0.000     -8.691    1.373   -1.700
 ANY           H273   H    H         0.000     -9.664    1.670   -1.998
 ANY           H272   H    H         0.000     -8.217    2.175   -1.196
 ANY           H271   H    H         0.000     -8.125    1.112   -2.557
 ANY           C12    C    CH1       0.000     -9.611    0.550    0.478
 ANY           H12    H    H         0.000    -10.450   -0.152    0.584
 ANY           O8     O    O2       -0.500    -10.152    1.941    0.332
 ANY           C21    C    C         0.000    -11.274    2.188   -0.164
 ANY           O9     O    O        -0.500    -12.000    1.252   -0.565
 ANY           C22    C    CH1       0.000    -11.749    3.613   -0.278
 ANY           H22    H    H         0.000    -11.050    4.184   -0.905
 ANY           C25    C    CH3       0.000    -11.815    4.242    1.115
 ANY           H253   H    H         0.000    -10.852    4.227    1.556
 ANY           H252   H    H         0.000    -12.150    5.244    1.036
 ANY           H251   H    H         0.000    -12.488    3.692    1.721
 ANY           C23    C    CH2       0.000    -13.142    3.637   -0.913
 ANY           H231   H    H         0.000    -13.835    3.069   -0.289
 ANY           H232   H    H         0.000    -13.095    3.186   -1.907
 ANY           C24    C    CH3       0.000    -13.624    5.084   -1.029
 ANY           H243   H    H         0.000    -13.669    5.524   -0.066
 ANY           H242   H    H         0.000    -12.952    5.637   -1.635
 ANY           H241   H    H         0.000    -14.589    5.104   -1.469
 ANY           C13    C    CH1       0.000     -8.669    0.401    1.701
 ANY           H13    H    H         0.000     -7.855    1.137    1.648
 ANY           C14    C    C         0.000     -8.114   -1.012    1.595
 ANY           O6     O    O        -0.500     -6.883   -1.236    1.628
 ANY           O5     O    O2       -0.500     -8.940   -1.944    1.472
 ANY           C10    C    CH1       0.000     -8.566   -3.235    0.791
 ANY           H10    H    H         0.000     -9.435   -3.902    0.707
 ANY           C26    C    CH3       0.000     -7.444   -3.896    1.595
 ANY           H263   H    H         0.000     -7.105   -4.761    1.085
 ANY           H262   H    H         0.000     -6.640   -3.215    1.706
 ANY           H261   H    H         0.000     -7.808   -4.170    2.551
 ANY           C15    C    CH2       0.000     -9.456    0.570    3.003
 ANY           H151   H    H         0.000    -10.262   -0.166    3.039
 ANY           H152   H    H         0.000     -9.880    1.575    3.043
 ANY           C16    C    CH2       0.000     -8.520    0.362    4.195
 ANY           H161   H    H         0.000     -7.714    1.098    4.157
 ANY           H162   H    H         0.000     -8.095   -0.643    4.152
 ANY           C17    C    CH2       0.000     -9.306    0.531    5.496
 ANY           H171   H    H         0.000    -10.112   -0.206    5.533
 ANY           H172   H    H         0.000     -9.731    1.536    5.537
 ANY           C18    C    CH2       0.000     -8.370    0.323    6.688
 ANY           H181   H    H         0.000     -7.565    1.060    6.650
 ANY           H182   H    H         0.000     -7.944   -0.681    6.645
 ANY           C19    C    CH2       0.000     -9.156    0.491    7.989
 ANY           H191   H    H         0.000     -9.961   -0.247    8.025
 ANY           H192   H    H         0.000     -9.582    1.495    8.030
 ANY           C28    C    CH2       0.000     -8.219    0.284    9.182
 ANY           H281   H    H         0.000     -7.414    1.022    9.144
 ANY           H282   H    H         0.000     -7.793   -0.720    9.140
 ANY           C29    C    CH3       0.000     -9.006    0.452   10.484
 ANY           H293   H    H         0.000     -9.420    1.427   10.527
 ANY           H292   H    H         0.000     -9.788   -0.263   10.523
 ANY           H291   H    H         0.000     -8.360    0.309   11.312
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
 ANY      O2     n/a    C8     START
 ANY      C8     O2     N1     .
 ANY      H8     C8     .      .
 ANY      N1     C8     C2     .
 ANY      HN1    N1     .      .
 ANY      C2     N1     C3     .
 ANY      C3     C2     C4     .
 ANY      H3     C3     .      .
 ANY      C4     C3     C5     .
 ANY      H4     C4     .      .
 ANY      C5     C4     C6     .
 ANY      H5     C5     .      .
 ANY      C6     C5     C7     .
 ANY      C1     C6     O1     .
 ANY      O1     C1     HO1    .
 ANY      HO1    O1     .      .
 ANY      C7     C6     N2     .
 ANY      O3     C7     .      .
 ANY      N2     C7     C9     .
 ANY      HN2    N2     .      .
 ANY      C9     N2     C20    .
 ANY      H9     C9     .      .
 ANY      C20    C9     O4     .
 ANY      O7     C20    .      .
 ANY      O4     C20    C11    .
 ANY      C11    O4     C12    .
 ANY      H11    C11    .      .
 ANY      C27    C11    H271   .
 ANY      H273   C27    .      .
 ANY      H272   C27    .      .
 ANY      H271   C27    .      .
 ANY      C12    C11    C13    .
 ANY      H12    C12    .      .
 ANY      O8     C12    C21    .
 ANY      C21    O8     C22    .
 ANY      O9     C21    .      .
 ANY      C22    C21    C23    .
 ANY      H22    C22    .      .
 ANY      C25    C22    H251   .
 ANY      H253   C25    .      .
 ANY      H252   C25    .      .
 ANY      H251   C25    .      .
 ANY      C23    C22    C24    .
 ANY      H231   C23    .      .
 ANY      H232   C23    .      .
 ANY      C24    C23    H241   .
 ANY      H243   C24    .      .
 ANY      H242   C24    .      .
 ANY      H241   C24    .      .
 ANY      C13    C12    C15    .
 ANY      H13    C13    .      .
 ANY      C14    C13    O5     .
 ANY      O6     C14    .      .
 ANY      O5     C14    C10    .
 ANY      C10    O5     C26    .
 ANY      H10    C10    .      .
 ANY      C26    C10    H261   .
 ANY      H263   C26    .      .
 ANY      H262   C26    .      .
 ANY      H261   C26    .      .
 ANY      C15    C13    C16    .
 ANY      H151   C15    .      .
 ANY      H152   C15    .      .
 ANY      C16    C15    C17    .
 ANY      H161   C16    .      .
 ANY      H162   C16    .      .
 ANY      C17    C16    C18    .
 ANY      H171   C17    .      .
 ANY      H172   C17    .      .
 ANY      C18    C17    C19    .
 ANY      H181   C18    .      .
 ANY      H182   C18    .      .
 ANY      C19    C18    C28    .
 ANY      H191   C19    .      .
 ANY      H192   C19    .      .
 ANY      C28    C19    C29    .
 ANY      H281   C28    .      .
 ANY      H282   C28    .      .
 ANY      C29    C28    H291   .
 ANY      H293   C29    .      .
 ANY      H292   C29    .      .
 ANY      H291   C29    .      END
 ANY      C1     C2     .    ADD
 ANY      C9     C10    .    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
 ANY      C1     C2        double      1.487    0.020
 ANY      C1     C6        single      1.487    0.020
 ANY      O1     C1        single      1.362    0.020
 ANY      C3     C2        single      1.390    0.020
 ANY      C2     N1        single      1.350    0.020
 ANY      C4     C3        double      1.390    0.020
 ANY      H3     C3        single      1.083    0.020
 ANY      C5     C4        single      1.390    0.020
 ANY      H4     C4        single      1.083    0.020
 ANY      C6     C5        double      1.390    0.020
 ANY      H5     C5        single      1.083    0.020
 ANY      C7     C6        single      1.500    0.020
 ANY      N2     C7        single      1.330    0.020
 ANY      O3     C7        double      1.220    0.020
 ANY      N1     C8        single      1.330    0.020
 ANY      HN1    N1        single      1.010    0.020
 ANY      C9     N2        single      1.450    0.020
 ANY      HN2    N2        single      1.010    0.020
 ANY      HO1    O1        single      0.967    0.020
 ANY      C9     C10       single      1.524    0.020
 ANY      C20    C9        single      1.500    0.020
 ANY      H9     C9        single      1.099    0.020
 ANY      C10    O5        single      1.426    0.020
 ANY      C26    C10       single      1.524    0.020
 ANY      H10    C10       single      1.099    0.020
 ANY      C11    O4        single      1.426    0.020
 ANY      O4     C20       deloc       1.454    0.020
 ANY      O5     C14       deloc       1.454    0.020
 ANY      C12    C11       single      1.524    0.020
 ANY      C27    C11       single      1.524    0.020
 ANY      H11    C11       single      1.099    0.020
 ANY      C13    C12       single      1.524    0.020
 ANY      O8     C12       single      1.426    0.020
 ANY      H12    C12       single      1.099    0.020
 ANY      C14    C13       single      1.500    0.020
 ANY      C15    C13       single      1.524    0.020
 ANY      H13    C13       single      1.099    0.020
 ANY      O6     C14       deloc       1.220    0.020
 ANY      C16    C15       single      1.524    0.020
 ANY      H151   C15       single      1.092    0.020
 ANY      H152   C15       single      1.092    0.020
 ANY      C17    C16       single      1.524    0.020
 ANY      H161   C16       single      1.092    0.020
 ANY      H162   C16       single      1.092    0.020
 ANY      O7     C20       deloc       1.220    0.020
 ANY      C21    O8        deloc       1.454    0.020
 ANY      C22    C21       single      1.500    0.020
 ANY      O9     C21       deloc       1.220    0.020
 ANY      C23    C22       single      1.524    0.020
 ANY      C25    C22       single      1.524    0.020
 ANY      H22    C22       single      1.099    0.020
 ANY      H261   C26       single      1.059    0.020
 ANY      H262   C26       single      1.059    0.020
 ANY      H263   C26       single      1.059    0.020
 ANY      H271   C27       single      1.059    0.020
 ANY      H272   C27       single      1.059    0.020
 ANY      H273   C27       single      1.059    0.020
 ANY      C24    C23       single      1.513    0.020
 ANY      H231   C23       single      1.092    0.020
 ANY      H232   C23       single      1.092    0.020
 ANY      C18    C17       single      1.524    0.020
 ANY      H171   C17       single      1.092    0.020
 ANY      H172   C17       single      1.092    0.020
 ANY      C8     O2        double      1.220    0.020
 ANY      H8     C8        single      1.077    0.020
 ANY      H241   C24       single      1.059    0.020
 ANY      H242   C24       single      1.059    0.020
 ANY      H243   C24       single      1.059    0.020
 ANY      H251   C25       single      1.059    0.020
 ANY      H252   C25       single      1.059    0.020
 ANY      H253   C25       single      1.059    0.020
 ANY      C19    C18       single      1.524    0.020
 ANY      H181   C18       single      1.092    0.020
 ANY      H182   C18       single      1.092    0.020
 ANY      C28    C19       single      1.524    0.020
 ANY      H191   C19       single      1.092    0.020
 ANY      H192   C19       single      1.092    0.020
 ANY      C29    C28       single      1.513    0.020
 ANY      H281   C28       single      1.092    0.020
 ANY      H282   C28       single      1.092    0.020
 ANY      H291   C29       single      1.059    0.020
 ANY      H292   C29       single      1.059    0.020
 ANY      H293   C29       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
 ANY      O2     C8     H8      123.000    3.000
 ANY      O2     C8     N1      120.000    3.000
 ANY      H8     C8     N1      120.000    3.000
 ANY      C8     N1     HN1     120.000    3.000
 ANY      C8     N1     C2      120.000    3.000
 ANY      HN1    N1     C2      120.000    3.000
 ANY      N1     C2     C3      120.000    3.000
 ANY      N1     C2     C1      120.000    3.000
 ANY      C3     C2     C1      120.000    3.000
 ANY      C2     C3     H3      120.000    3.000
 ANY      C2     C3     C4      120.000    3.000
 ANY      H3     C3     C4      120.000    3.000
 ANY      C3     C4     H4      120.000    3.000
 ANY      C3     C4     C5      120.000    3.000
 ANY      H4     C4     C5      120.000    3.000
 ANY      C4     C5     H5      120.000    3.000
 ANY      C4     C5     C6      120.000    3.000
 ANY      H5     C5     C6      120.000    3.000
 ANY      C5     C6     C1      120.000    3.000
 ANY      C5     C6     C7      120.000    3.000
 ANY      C1     C6     C7      120.000    3.000
 ANY      C6     C1     O1      120.000    3.000
 ANY      C6     C1     C2      120.000    3.000
 ANY      O1     C1     C2      120.000    3.000
 ANY      C1     O1     HO1     109.470    3.000
 ANY      C6     C7     O3      120.500    3.000
 ANY      C6     C7     N2      120.000    3.000
 ANY      O3     C7     N2      123.000    3.000
 ANY      C7     N2     HN2     120.000    3.000
 ANY      C7     N2     C9      121.500    3.000
 ANY      HN2    N2     C9      118.500    3.000
 ANY      N2     C9     H9      108.550    3.000
 ANY      N2     C9     C20     111.600    3.000
 ANY      N2     C9     C10     110.000    3.000
 ANY      H9     C9     C20     108.810    3.000
 ANY      H9     C9     C10     108.340    3.000
 ANY      C20    C9     C10     109.470    3.000
 ANY      C9     C20    O7      120.500    3.000
 ANY      C9     C20    O4      120.000    3.000
 ANY      O7     C20    O4      119.000    3.000
 ANY      C20    O4     C11     111.800    3.000
 ANY      O4     C11    H11     109.470    3.000
 ANY      O4     C11    C27     109.470    3.000
 ANY      O4     C11    C12     109.470    3.000
 ANY      H11    C11    C27     108.340    3.000
 ANY      H11    C11    C12     108.340    3.000
 ANY      C27    C11    C12     111.000    3.000
 ANY      C11    C27    H273    109.470    3.000
 ANY      C11    C27    H272    109.470    3.000
 ANY      C11    C27    H271    109.470    3.000
 ANY      H273   C27    H272    109.470    3.000
 ANY      H273   C27    H271    109.470    3.000
 ANY      H272   C27    H271    109.470    3.000
 ANY      C11    C12    H12     108.340    3.000
 ANY      C11    C12    O8      109.470    3.000
 ANY      C11    C12    C13     111.000    3.000
 ANY      H12    C12    O8      109.470    3.000
 ANY      H12    C12    C13     108.340    3.000
 ANY      O8     C12    C13     109.470    3.000
 ANY      C12    O8     C21     111.800    3.000
 ANY      O8     C21    O9      119.000    3.000
 ANY      O8     C21    C22     120.000    3.000
 ANY      O9     C21    C22     120.500    3.000
 ANY      C21    C22    H22     108.810    3.000
 ANY      C21    C22    C25     109.470    3.000
 ANY      C21    C22    C23     109.470    3.000
 ANY      H22    C22    C25     108.340    3.000
 ANY      H22    C22    C23     108.340    3.000
 ANY      C25    C22    C23     111.000    3.000
 ANY      C22    C25    H253    109.470    3.000
 ANY      C22    C25    H252    109.470    3.000
 ANY      C22    C25    H251    109.470    3.000
 ANY      H253   C25    H252    109.470    3.000
 ANY      H253   C25    H251    109.470    3.000
 ANY      H252   C25    H251    109.470    3.000
 ANY      C22    C23    H231    109.470    3.000
 ANY      C22    C23    H232    109.470    3.000
 ANY      C22    C23    C24     111.000    3.000
 ANY      H231   C23    H232    107.900    3.000
 ANY      H231   C23    C24     109.470    3.000
 ANY      H232   C23    C24     109.470    3.000
 ANY      C23    C24    H243    109.470    3.000
 ANY      C23    C24    H242    109.470    3.000
 ANY      C23    C24    H241    109.470    3.000
 ANY      H243   C24    H242    109.470    3.000
 ANY      H243   C24    H241    109.470    3.000
 ANY      H242   C24    H241    109.470    3.000
 ANY      C12    C13    H13     108.340    3.000
 ANY      C12    C13    C14     109.470    3.000
 ANY      C12    C13    C15     111.000    3.000
 ANY      H13    C13    C14     108.810    3.000
 ANY      H13    C13    C15     108.340    3.000
 ANY      C14    C13    C15     109.470    3.000
 ANY      C13    C14    O6      120.500    3.000
 ANY      C13    C14    O5      120.000    3.000
 ANY      O6     C14    O5      119.000    3.000
 ANY      C14    O5     C10     111.800    3.000
 ANY      O5     C10    H10     109.470    3.000
 ANY      O5     C10    C26     109.470    3.000
 ANY      O5     C10    C9      109.470    3.000
 ANY      H10    C10    C26     108.340    3.000
 ANY      H10    C10    C9      108.340    3.000
 ANY      C26    C10    C9      111.000    3.000
 ANY      C10    C26    H263    109.470    3.000
 ANY      C10    C26    H262    109.470    3.000
 ANY      C10    C26    H261    109.470    3.000
 ANY      H263   C26    H262    109.470    3.000
 ANY      H263   C26    H261    109.470    3.000
 ANY      H262   C26    H261    109.470    3.000
 ANY      C13    C15    H151    109.470    3.000
 ANY      C13    C15    H152    109.470    3.000
 ANY      C13    C15    C16     111.000    3.000
 ANY      H151   C15    H152    107.900    3.000
 ANY      H151   C15    C16     109.470    3.000
 ANY      H152   C15    C16     109.470    3.000
 ANY      C15    C16    H161    109.470    3.000
 ANY      C15    C16    H162    109.470    3.000
 ANY      C15    C16    C17     111.000    3.000
 ANY      H161   C16    H162    107.900    3.000
 ANY      H161   C16    C17     109.470    3.000
 ANY      H162   C16    C17     109.470    3.000
 ANY      C16    C17    H171    109.470    3.000
 ANY      C16    C17    H172    109.470    3.000
 ANY      C16    C17    C18     111.000    3.000
 ANY      H171   C17    H172    107.900    3.000
 ANY      H171   C17    C18     109.470    3.000
 ANY      H172   C17    C18     109.470    3.000
 ANY      C17    C18    H181    109.470    3.000
 ANY      C17    C18    H182    109.470    3.000
 ANY      C17    C18    C19     111.000    3.000
 ANY      H181   C18    H182    107.900    3.000
 ANY      H181   C18    C19     109.470    3.000
 ANY      H182   C18    C19     109.470    3.000
 ANY      C18    C19    H191    109.470    3.000
 ANY      C18    C19    H192    109.470    3.000
 ANY      C18    C19    C28     111.000    3.000
 ANY      H191   C19    H192    107.900    3.000
 ANY      H191   C19    C28     109.470    3.000
 ANY      H192   C19    C28     109.470    3.000
 ANY      C19    C28    H281    109.470    3.000
 ANY      C19    C28    H282    109.470    3.000
 ANY      C19    C28    C29     111.000    3.000
 ANY      H281   C28    H282    107.900    3.000
 ANY      H281   C28    C29     109.470    3.000
 ANY      H282   C28    C29     109.470    3.000
 ANY      C28    C29    H293    109.470    3.000
 ANY      C28    C29    H292    109.470    3.000
 ANY      C28    C29    H291    109.470    3.000
 ANY      H293   C29    H292    109.470    3.000
 ANY      H293   C29    H291    109.470    3.000
 ANY      H292   C29    H291    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
 ANY      var_1    O2     C8     N1     C2         5.819   20.000   1
 ANY      var_2    C8     N1     C2     C3        33.493   20.000   1
 ANY      CONST_1  N1     C2     C3     C4       180.000    0.000   0
 ANY      CONST_2  C2     C3     C4     C5         0.000    0.000   0
 ANY      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 ANY      CONST_4  C4     C5     C6     C7       180.000    0.000   0
 ANY      CONST_5  C5     C6     C1     O1       180.000    0.000   0
 ANY      CONST_6  C6     C1     C2     N1       180.000    0.000   0
 ANY      var_3    C6     C1     O1     HO1      -90.458   20.000   1
 ANY      var_4    C5     C6     C7     N2        -0.045   20.000   1
 ANY      CONST_7  C6     C7     N2     C9       180.000    0.000   0
 ANY      var_5    C7     N2     C9     C20     -116.660   20.000   3
 ANY      var_6    N2     C9     C10    O5        56.891   20.000   3
 ANY      var_7    N2     C9     C20    O4       -30.985   20.000   3
 ANY      var_8    C9     C20    O4     C11        0.982   20.000   1
 ANY      var_9    C20    O4     C11    C12      -99.071   20.000   1
 ANY      var_10   O4     C11    C27    H271     -58.472   20.000   3
 ANY      var_11   O4     C11    C12    C13      120.194   20.000   3
 ANY      var_12   C11    C12    O8     C21       91.446   20.000   1
 ANY      var_13   C12    O8     C21    C22     -179.990   20.000   1
 ANY      var_14   O8     C21    C22    C23     -179.990   20.000   3
 ANY      var_15   C21    C22    C25    H251     -59.921   20.000   3
 ANY      var_16   C21    C22    C23    C24     -179.966   20.000   3
 ANY      var_17   C22    C23    C24    H241    -179.967   20.000   3
 ANY      var_18   C11    C12    C13    C15     -171.955   20.000   3
 ANY      var_19   C12    C13    C14    O5       -52.485   20.000   3
 ANY      var_20   C13    C14    O5     C10      153.441   20.000   1
 ANY      var_21   C14    O5     C10    C26       62.354   20.000   1
 ANY      var_22   O5     C10    C26    H261      65.119   20.000   3
 ANY      var_23   C12    C13    C15    C16      177.671   20.000   3
 ANY      var_24   C13    C15    C16    C17      179.997   20.000   3
 ANY      var_25   C15    C16    C17    C18     -179.961   20.000   3
 ANY      var_26   C16    C17    C18    C19     -179.955   20.000   3
 ANY      var_27   C17    C18    C19    C28     -179.964   20.000   3
 ANY      var_28   C18    C19    C28    C29      179.994   20.000   3
 ANY      var_29   C19    C28    C29    H291     179.970   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
 ANY      chir_01  C9     N2     C10    C20       negativ
 ANY      chir_02  C10    C9     O5     C26       positiv
 ANY      chir_03  C11    O4     C12    C27       positiv
 ANY      chir_04  C12    C11    C13    O8        negativ
 ANY      chir_05  C13    C12    C14    C15       positiv
 ANY      chir_06  C22    C21    C23    C25       negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 ANY      plan-1    C1        0.020
 ANY      plan-1    C2        0.020
 ANY      plan-1    C6        0.020
 ANY      plan-1    O1        0.020
 ANY      plan-1    C3        0.020
 ANY      plan-1    C4        0.020
 ANY      plan-1    C5        0.020
 ANY      plan-1    N1        0.020
 ANY      plan-1    H3        0.020
 ANY      plan-1    H4        0.020
 ANY      plan-1    H5        0.020
 ANY      plan-1    C7        0.020
 ANY      plan-1    HN1       0.020
 ANY      plan-2    C7        0.020
 ANY      plan-2    C6        0.020
 ANY      plan-2    N2        0.020
 ANY      plan-2    O3        0.020
 ANY      plan-2    HN2       0.020
 ANY      plan-3    N1        0.020
 ANY      plan-3    C2        0.020
 ANY      plan-3    C8        0.020
 ANY      plan-3    HN1       0.020
 ANY      plan-3    H8        0.020
 ANY      plan-4    N2        0.020
 ANY      plan-4    C7        0.020
 ANY      plan-4    C9        0.020
 ANY      plan-4    HN2       0.020
 ANY      plan-5    C14       0.020
 ANY      plan-5    O5        0.020
 ANY      plan-5    C13       0.020
 ANY      plan-5    O6        0.020
 ANY      plan-6    C20       0.020
 ANY      plan-6    C9        0.020
 ANY      plan-6    O4        0.020
 ANY      plan-6    O7        0.020
 ANY      plan-7    C21       0.020
 ANY      plan-7    O8        0.020
 ANY      plan-7    C22       0.020
 ANY      plan-7    O9        0.020
 ANY      plan-8    C8        0.020
 ANY      plan-8    N1        0.020
 ANY      plan-8    O2        0.020
 ANY      plan-8    H8        0.020
 ANY      plan-8    HN1       0.020
# ------------------------------------------------------