File: DM8.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
DM8      DM8 '2'-BROMO-4'-EPIDAUNORUBICIN         ' non-polymer        67  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DM8
#
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
 DM8           BR     BR   BR        0.000      0.000    0.000    0.000
 DM8           "C2'"  C    CH1       0.000     -1.701    0.983   -0.067
 DM8           "H2'"  H    H         0.000     -1.992    1.144   -1.114
 DM8           "C3'"  C    CH1       0.000     -1.537    2.336    0.633
 DM8           "H3'"  H    H         0.000     -2.452    2.931    0.504
 DM8           "N3'"  N    NH2       0.000     -0.395    3.058    0.057
 DM8           "HN'2" H    H         0.000      0.395    3.313    0.639
 DM8           "HN'1" H    H         0.000     -0.388    3.306   -0.925
 DM8           "C4'"  C    CH1       0.000     -1.289    2.089    2.125
 DM8           "H4'"  H    H         0.000     -0.321    1.586    2.259
 DM8           "O4'"  O    OH1       0.000     -1.281    3.335    2.824
 DM8           "HO4'" H    H         0.000     -1.131    3.175    3.765
 DM8           "C5'"  C    CH1       0.000     -2.408    1.201    2.675
 DM8           "H5'"  H    H         0.000     -3.377    1.696    2.519
 DM8           "C6'"  C    CH3       0.000     -2.186    0.977    4.173
 DM8           "H6'3" H    H         0.000     -1.253    0.498    4.326
 DM8           "H6'2" H    H         0.000     -2.189    1.910    4.676
 DM8           "H6'1" H    H         0.000     -2.962    0.367    4.559
 DM8           "O5'"  O    O2        0.000     -2.403   -0.055    2.002
 DM8           "C1'"  C    CH1       0.000     -2.789    0.180    0.649
 DM8           "H1'"  H    H         0.000     -2.928   -0.783    0.137
 DM8           O7     O    O2        0.000     -4.014    0.912    0.624
 DM8           C7     C    CH1       0.000     -5.045    0.008    1.028
 DM8           H7     H    H         0.000     -4.631   -1.009    1.088
 DM8           C20    C    CR6       0.000     -6.153    0.032    0.009
 DM8           C6     C    CR6       0.000     -5.784    0.050   -1.343
 DM8           O6     O    OH1       0.000     -4.472    0.053   -1.682
 DM8           H6     H    H         0.000     -4.152   -0.858   -1.730
 DM8           C19    C    CR6       0.000     -7.479    0.034    0.360
 DM8           C10    C    CH2       0.000     -7.938    0.025    1.796
 DM8           H101   H    H         0.000     -8.782   -0.661    1.893
 DM8           H102   H    H         0.000     -8.257    1.033    2.071
 DM8           C9     C    CT        0.000     -6.808   -0.421    2.719
 DM8           O9     O    OH1       0.000     -7.190   -0.221    4.081
 DM8           H9     H    H         0.000     -7.984   -0.739    4.271
 DM8           C13    C    C         0.000     -6.507   -1.880    2.486
 DM8           O13    O    O         0.000     -6.780   -2.390    1.427
 DM8           C14    C    CH3       0.000     -5.866   -2.701    3.574
 DM8           H143   H    H         0.000     -4.925   -2.284    3.825
 DM8           H142   H    H         0.000     -6.490   -2.702    4.431
 DM8           H141   H    H         0.000     -5.731   -3.695    3.235
 DM8           C8     C    CH2       0.000     -5.566    0.419    2.402
 DM8           H82    H    H         0.000     -4.794    0.243    3.154
 DM8           H81    H    H         0.000     -5.826    1.480    2.392
 DM8           C11    C    CR6       0.000     -8.470    0.050   -0.631
 DM8           O11    O    OH1       0.000     -9.778    0.051   -0.275
 DM8           H11    H    H         0.000    -10.092   -0.860   -0.201
 DM8           C18    C    CR66      0.000     -8.119    0.064   -1.978
 DM8           C17    C    CR66      0.000     -6.756    0.067   -2.340
 DM8           C5     C    CR6       0.000     -6.379    0.083   -3.764
 DM8           O5     O    O         0.000     -5.236    0.334   -4.095
 DM8           C12    C    CR6       0.000     -9.153    0.079   -3.029
 DM8           O12    O    O         0.000    -10.311    0.327   -2.751
 DM8           C15    C    CR66      0.000     -8.766   -0.213   -4.426
 DM8           C1     C    CR16      0.000     -9.732   -0.489   -5.385
 DM8           H1     H    H         0.000    -10.780   -0.492   -5.114
 DM8           C16    C    CR66      0.000     -7.404   -0.216   -4.784
 DM8           C4     C    CR6       0.000     -7.036   -0.486   -6.104
 DM8           O4     O    O2        0.000     -5.728   -0.486   -6.461
 DM8           C21    C    CH3       0.000     -5.681   -0.799   -7.855
 DM8           H213   H    H         0.000     -6.116   -1.751   -8.019
 DM8           H212   H    H         0.000     -6.219   -0.067   -8.400
 DM8           H211   H    H         0.000     -4.673   -0.811   -8.181
 DM8           C3     C    CR16      0.000     -8.021   -0.760   -7.049
 DM8           H3     H    H         0.000     -7.739   -0.974   -8.072
 DM8           C2     C    CR16      0.000     -9.353   -0.761   -6.691
 DM8           H2     H    H         0.000    -10.109   -0.975   -7.436
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
 DM8      BR     n/a    "C2'"  START
 DM8      "C2'"  BR     "C3'"  .
 DM8      "H2'"  "C2'"  .      .
 DM8      "C3'"  "C2'"  "C4'"  .
 DM8      "H3'"  "C3'"  .      .
 DM8      "N3'"  "C3'"  "HN'1" .
 DM8      "HN'2" "N3'"  .      .
 DM8      "HN'1" "N3'"  .      .
 DM8      "C4'"  "C3'"  "C5'"  .
 DM8      "H4'"  "C4'"  .      .
 DM8      "O4'"  "C4'"  "HO4'" .
 DM8      "HO4'" "O4'"  .      .
 DM8      "C5'"  "C4'"  "O5'"  .
 DM8      "H5'"  "C5'"  .      .
 DM8      "C6'"  "C5'"  "H6'1" .
 DM8      "H6'3" "C6'"  .      .
 DM8      "H6'2" "C6'"  .      .
 DM8      "H6'1" "C6'"  .      .
 DM8      "O5'"  "C5'"  "C1'"  .
 DM8      "C1'"  "O5'"  O7     .
 DM8      "H1'"  "C1'"  .      .
 DM8      O7     "C1'"  C7     .
 DM8      C7     O7     C20    .
 DM8      H7     C7     .      .
 DM8      C20    C7     C19    .
 DM8      C6     C20    O6     .
 DM8      O6     C6     H6     .
 DM8      H6     O6     .      .
 DM8      C19    C20    C11    .
 DM8      C10    C19    C9     .
 DM8      H101   C10    .      .
 DM8      H102   C10    .      .
 DM8      C9     C10    C8     .
 DM8      O9     C9     H9     .
 DM8      H9     O9     .      .
 DM8      C13    C9     C14    .
 DM8      O13    C13    .      .
 DM8      C14    C13    H141   .
 DM8      H143   C14    .      .
 DM8      H142   C14    .      .
 DM8      H141   C14    .      .
 DM8      C8     C9     H81    .
 DM8      H82    C8     .      .
 DM8      H81    C8     .      .
 DM8      C11    C19    C18    .
 DM8      O11    C11    H11    .
 DM8      H11    O11    .      .
 DM8      C18    C11    C12    .
 DM8      C17    C18    C5     .
 DM8      C5     C17    O5     .
 DM8      O5     C5     .      .
 DM8      C12    C18    C15    .
 DM8      O12    C12    .      .
 DM8      C15    C12    C16    .
 DM8      C1     C15    H1     .
 DM8      H1     C1     .      .
 DM8      C16    C15    C4     .
 DM8      C4     C16    C3     .
 DM8      O4     C4     C21    .
 DM8      C21    O4     H211   .
 DM8      H213   C21    .      .
 DM8      H212   C21    .      .
 DM8      H211   C21    .      .
 DM8      C3     C4     C2     .
 DM8      H3     C3     .      .
 DM8      C2     C3     H2     .
 DM8      H2     C2     .      END
 DM8      C1     C2     .    ADD
 DM8      C5     C16    .    ADD
 DM8      C6     C17    .    ADD
 DM8      C7     C8     .    ADD
 DM8      "C1'"  "C2'"  .    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
 DM8      C1     C2        double      1.390    0.020
 DM8      C1     C15       single      1.390    0.020
 DM8      H1     C1        single      1.083    0.020
 DM8      C2     C3        single      1.390    0.020
 DM8      H2     C2        single      1.083    0.020
 DM8      C3     C4        double      1.390    0.020
 DM8      H3     C3        single      1.083    0.020
 DM8      C4     C16       single      1.490    0.020
 DM8      O4     C4        single      1.370    0.020
 DM8      C5     C16       single      1.490    0.020
 DM8      C5     C17       single      1.490    0.020
 DM8      O5     C5        double      1.250    0.020
 DM8      C6     C17       double      1.490    0.020
 DM8      C6     C20       single      1.487    0.020
 DM8      O6     C6        single      1.362    0.020
 DM8      C7     C8        single      1.524    0.020
 DM8      C20    C7        single      1.480    0.020
 DM8      C7     O7        single      1.426    0.020
 DM8      H7     C7        single      1.099    0.020
 DM8      C8     C9        single      1.524    0.020
 DM8      H81    C8        single      1.092    0.020
 DM8      H82    C8        single      1.092    0.020
 DM8      C9     C10       single      1.524    0.020
 DM8      C13    C9        single      1.507    0.020
 DM8      O9     C9        single      1.432    0.020
 DM8      C10    C19       single      1.511    0.020
 DM8      H101   C10       single      1.092    0.020
 DM8      H102   C10       single      1.092    0.020
 DM8      C18    C11       double      1.490    0.020
 DM8      C11    C19       single      1.487    0.020
 DM8      O11    C11       single      1.362    0.020
 DM8      C15    C12       single      1.490    0.020
 DM8      C12    C18       single      1.490    0.020
 DM8      O12    C12       double      1.250    0.020
 DM8      C14    C13       single      1.500    0.020
 DM8      O13    C13       double      1.220    0.020
 DM8      H141   C14       single      1.059    0.020
 DM8      H142   C14       single      1.059    0.020
 DM8      H143   C14       single      1.059    0.020
 DM8      C16    C15       double      1.490    0.020
 DM8      C17    C18       single      1.490    0.020
 DM8      C19    C20       double      1.487    0.020
 DM8      C21    O4        single      1.426    0.020
 DM8      H211   C21       single      1.059    0.020
 DM8      H212   C21       single      1.059    0.020
 DM8      H213   C21       single      1.059    0.020
 DM8      H6     O6        single      0.967    0.020
 DM8      O7     "C1'"     single      1.426    0.020
 DM8      H9     O9        single      0.967    0.020
 DM8      H11    O11       single      0.967    0.020
 DM8      "C1'"  "C2'"     single      1.524    0.020
 DM8      "C1'"  "O5'"     single      1.426    0.020
 DM8      "H1'"  "C1'"     single      1.099    0.020
 DM8      "C3'"  "C2'"     single      1.524    0.020
 DM8      "C2'"  BR        single      2.015    0.020
 DM8      "H2'"  "C2'"     single      1.099    0.020
 DM8      "C4'"  "C3'"     single      1.524    0.020
 DM8      "N3'"  "C3'"     single      1.450    0.020
 DM8      "H3'"  "C3'"     single      1.099    0.020
 DM8      "C5'"  "C4'"     single      1.524    0.020
 DM8      "O4'"  "C4'"     single      1.432    0.020
 DM8      "H4'"  "C4'"     single      1.099    0.020
 DM8      "C6'"  "C5'"     single      1.524    0.020
 DM8      "O5'"  "C5'"     single      1.426    0.020
 DM8      "H5'"  "C5'"     single      1.099    0.020
 DM8      "H6'1" "C6'"     single      1.059    0.020
 DM8      "H6'2" "C6'"     single      1.059    0.020
 DM8      "H6'3" "C6'"     single      1.059    0.020
 DM8      "HO4'" "O4'"     single      0.967    0.020
 DM8      "HN'1" "N3'"     single      1.010    0.020
 DM8      "HN'2" "N3'"     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
 DM8      BR     "C2'"  "H2'"   109.500    3.000
 DM8      BR     "C2'"  "C3'"   109.500    3.000
 DM8      BR     "C2'"  "C1'"   109.500    3.000
 DM8      "H2'"  "C2'"  "C3'"   108.340    3.000
 DM8      "H2'"  "C2'"  "C1'"   108.340    3.000
 DM8      "C3'"  "C2'"  "C1'"   111.000    3.000
 DM8      "C2'"  "C3'"  "H3'"   108.340    3.000
 DM8      "C2'"  "C3'"  "N3'"   109.470    3.000
 DM8      "C2'"  "C3'"  "C4'"   111.000    3.000
 DM8      "H3'"  "C3'"  "N3'"   109.470    3.000
 DM8      "H3'"  "C3'"  "C4'"   108.340    3.000
 DM8      "N3'"  "C3'"  "C4'"   109.470    3.000
 DM8      "C3'"  "N3'"  "HN'2"  120.000    3.000
 DM8      "C3'"  "N3'"  "HN'1"  120.000    3.000
 DM8      "HN'2" "N3'"  "HN'1"  120.000    3.000
 DM8      "C3'"  "C4'"  "H4'"   108.340    3.000
 DM8      "C3'"  "C4'"  "O4'"   109.470    3.000
 DM8      "C3'"  "C4'"  "C5'"   111.000    3.000
 DM8      "H4'"  "C4'"  "O4'"   109.470    3.000
 DM8      "H4'"  "C4'"  "C5'"   108.340    3.000
 DM8      "O4'"  "C4'"  "C5'"   109.470    3.000
 DM8      "C4'"  "O4'"  "HO4'"  109.470    3.000
 DM8      "C4'"  "C5'"  "H5'"   108.340    3.000
 DM8      "C4'"  "C5'"  "C6'"   111.000    3.000
 DM8      "C4'"  "C5'"  "O5'"   109.470    3.000
 DM8      "H5'"  "C5'"  "C6'"   108.340    3.000
 DM8      "H5'"  "C5'"  "O5'"   109.470    3.000
 DM8      "C6'"  "C5'"  "O5'"   109.470    3.000
 DM8      "C5'"  "C6'"  "H6'3"  109.470    3.000
 DM8      "C5'"  "C6'"  "H6'2"  109.470    3.000
 DM8      "C5'"  "C6'"  "H6'1"  109.470    3.000
 DM8      "H6'3" "C6'"  "H6'2"  109.470    3.000
 DM8      "H6'3" "C6'"  "H6'1"  109.470    3.000
 DM8      "H6'2" "C6'"  "H6'1"  109.470    3.000
 DM8      "C5'"  "O5'"  "C1'"   111.800    3.000
 DM8      "O5'"  "C1'"  "H1'"   109.470    3.000
 DM8      "O5'"  "C1'"  O7      109.470    3.000
 DM8      "O5'"  "C1'"  "C2'"   109.470    3.000
 DM8      "H1'"  "C1'"  O7      109.470    3.000
 DM8      "H1'"  "C1'"  "C2'"   108.340    3.000
 DM8      O7     "C1'"  "C2'"   109.470    3.000
 DM8      "C1'"  O7     C7      111.800    3.000
 DM8      O7     C7     H7      109.470    3.000
 DM8      O7     C7     C20     109.470    3.000
 DM8      O7     C7     C8      109.470    3.000
 DM8      H7     C7     C20     109.470    3.000
 DM8      H7     C7     C8      108.340    3.000
 DM8      C20    C7     C8      109.470    3.000
 DM8      C7     C20    C6      120.000    3.000
 DM8      C7     C20    C19     120.000    3.000
 DM8      C6     C20    C19     120.000    3.000
 DM8      C20    C6     O6      120.000    3.000
 DM8      C20    C6     C17     120.000    3.000
 DM8      O6     C6     C17     120.000    3.000
 DM8      C6     O6     H6      109.470    3.000
 DM8      C20    C19    C10     120.000    3.000
 DM8      C20    C19    C11     120.000    3.000
 DM8      C10    C19    C11     120.000    3.000
 DM8      C19    C10    H101    109.470    3.000
 DM8      C19    C10    H102    109.470    3.000
 DM8      C19    C10    C9      109.470    3.000
 DM8      H101   C10    H102    107.900    3.000
 DM8      H101   C10    C9      109.470    3.000
 DM8      H102   C10    C9      109.470    3.000
 DM8      C10    C9     C13     109.470    3.000
 DM8      C10    C9     O9      109.470    3.000
 DM8      C10    C9     C8      111.000    3.000
 DM8      C13    C9     O9      109.470    3.000
 DM8      C13    C9     C8      109.470    3.000
 DM8      O9     C9     C8      109.470    3.000
 DM8      C9     C13    O13     120.500    3.000
 DM8      C9     C13    C14     120.000    3.000
 DM8      O13    C13    C14     123.000    3.000
 DM8      C13    C14    H143    109.470    3.000
 DM8      C13    C14    H142    109.470    3.000
 DM8      C13    C14    H141    109.470    3.000
 DM8      H143   C14    H142    109.470    3.000
 DM8      H143   C14    H141    109.470    3.000
 DM8      H142   C14    H141    109.470    3.000
 DM8      C9     O9     H9      109.470    3.000
 DM8      C9     C8     H82     109.470    3.000
 DM8      C9     C8     H81     109.470    3.000
 DM8      C9     C8     C7      111.000    3.000
 DM8      H82    C8     H81     107.900    3.000
 DM8      H82    C8     C7      109.470    3.000
 DM8      H81    C8     C7      109.470    3.000
 DM8      C19    C11    O11     120.000    3.000
 DM8      C19    C11    C18     120.000    3.000
 DM8      O11    C11    C18     120.000    3.000
 DM8      C11    O11    H11     109.470    3.000
 DM8      C11    C18    C17     120.000    3.000
 DM8      C11    C18    C12     120.000    3.000
 DM8      C17    C18    C12     120.000    3.000
 DM8      C18    C17    C5      120.000    3.000
 DM8      C18    C17    C6      120.000    3.000
 DM8      C5     C17    C6      120.000    3.000
 DM8      C17    C5     O5      120.000    3.000
 DM8      C17    C5     C16     120.000    3.000
 DM8      O5     C5     C16     120.000    3.000
 DM8      C18    C12    O12     120.000    3.000
 DM8      C18    C12    C15     120.000    3.000
 DM8      O12    C12    C15     120.000    3.000
 DM8      C12    C15    C1      120.000    3.000
 DM8      C12    C15    C16     120.000    3.000
 DM8      C1     C15    C16     120.000    3.000
 DM8      C15    C1     H1      120.000    3.000
 DM8      C15    C1     C2      120.000    3.000
 DM8      H1     C1     C2      120.000    3.000
 DM8      C15    C16    C4      120.000    3.000
 DM8      C15    C16    C5      120.000    3.000
 DM8      C4     C16    C5      120.000    3.000
 DM8      C16    C4     O4      120.000    3.000
 DM8      C16    C4     C3      120.000    3.000
 DM8      O4     C4     C3      120.000    3.000
 DM8      C4     O4     C21     120.000    3.000
 DM8      O4     C21    H213    109.470    3.000
 DM8      O4     C21    H212    109.470    3.000
 DM8      O4     C21    H211    109.470    3.000
 DM8      H213   C21    H212    109.470    3.000
 DM8      H213   C21    H211    109.470    3.000
 DM8      H212   C21    H211    109.470    3.000
 DM8      C4     C3     H3      120.000    3.000
 DM8      C4     C3     C2      120.000    3.000
 DM8      H3     C3     C2      120.000    3.000
 DM8      C3     C2     H2      120.000    3.000
 DM8      C3     C2     C1      120.000    3.000
 DM8      H2     C2     C1      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
 DM8      var_1    BR     "C2'"  "C3'"  "C4'"    -60.000   20.000   3
 DM8      var_2    "C2'"  "C3'"  "N3'"  "HN'1"    60.757   20.000   1
 DM8      var_3    "C2'"  "C3'"  "C4'"  "C5'"    -60.000   20.000   3
 DM8      var_4    "C3'"  "C4'"  "O4'"  "HO4'"   179.632   20.000   1
 DM8      var_5    "C3'"  "C4'"  "C5'"  "O5'"     60.000   20.000   3
 DM8      var_6    "C4'"  "C5'"  "C6'"  "H6'1"   179.679   20.000   3
 DM8      var_7    "C4'"  "C5'"  "O5'"  "C1'"    -60.000   20.000   1
 DM8      var_8    "C5'"  "O5'"  "C1'"  O7       -60.000   20.000   1
 DM8      var_9    "O5'"  "C1'"  "C2'"  BR        60.000   20.000   3
 DM8      var_10   "O5'"  "C1'"  O7     C7       -72.336   20.000   1
 DM8      var_11   "C1'"  O7     C7     C20     -128.019   20.000   1
 DM8      var_12   O7     C7     C8     C9       180.000   20.000   3
 DM8      var_13   O7     C7     C20    C19     -150.000   20.000   1
 DM8      CONST_1  C7     C20    C6     O6         0.000    0.000   0
 DM8      CONST_2  C20    C6     C17    C18        0.000    0.000   0
 DM8      var_14   C20    C6     O6     H6        87.045   20.000   1
 DM8      CONST_3  C7     C20    C19    C11      180.000    0.000   0
 DM8      var_15   C20    C19    C10    C9       -30.000   20.000   2
 DM8      var_16   C19    C10    C9     C8        60.000   20.000   1
 DM8      var_17   C10    C9     C13    C14     -155.711   20.000   1
 DM8      var_18   C9     C13    C14    H141     179.983   20.000   1
 DM8      var_19   C10    C9     O9     H9        59.920   20.000   1
 DM8      var_20   C10    C9     C8     C7       -60.000   20.000   1
 DM8      CONST_4  C20    C19    C11    C18        0.000    0.000   0
 DM8      var_21   C19    C11    O11    H11      -90.025   20.000   1
 DM8      CONST_5  C19    C11    C18    C12      180.000    0.000   0
 DM8      CONST_6  C11    C18    C17    C5       180.000    0.000   0
 DM8      CONST_7  C18    C17    C5     O5       180.000    0.000   0
 DM8      CONST_8  C17    C5     C16    C15        0.000    0.000   0
 DM8      CONST_9  C11    C18    C12    C15      180.000    0.000   0
 DM8      CONST_10 C18    C12    C15    C16        0.000    0.000   0
 DM8      CONST_11 C12    C15    C1     C2       180.000    0.000   0
 DM8      CONST_12 C15    C1     C2     C3         0.000    0.000   0
 DM8      CONST_13 C12    C15    C16    C4       180.000    0.000   0
 DM8      CONST_14 C15    C16    C4     C3         0.000    0.000   0
 DM8      var_22   C16    C4     O4     C21      179.690   20.000   1
 DM8      var_23   C4     O4     C21    H211    -179.984   20.000   1
 DM8      CONST_15 C16    C4     C3     C2         0.000    0.000   0
 DM8      CONST_16 C4     C3     C2     C1         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
 DM8      chir_01  C7     C8     C20    O7        negativ
 DM8      chir_02  C9     C8     C10    C13       negativ
 DM8      chir_03  "C1'"  O7     "C2'"  "O5'"     negativ
 DM8      chir_04  "C2'"  "C1'"  "C3'"  BR        negativ
 DM8      chir_05  "C3'"  "C2'"  "C4'"  "N3'"     negativ
 DM8      chir_06  "C4'"  "C3'"  "C5'"  "O4'"     positiv
 DM8      chir_07  "C5'"  "C4'"  "C6'"  "O5'"     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
 DM8      plan-1    C1        0.020
 DM8      plan-1    C2        0.020
 DM8      plan-1    C15       0.020
 DM8      plan-1    H1        0.020
 DM8      plan-1    C3        0.020
 DM8      plan-1    C4        0.020
 DM8      plan-1    H2        0.020
 DM8      plan-1    H3        0.020
 DM8      plan-1    C16       0.020
 DM8      plan-1    O4        0.020
 DM8      plan-1    C5        0.020
 DM8      plan-1    C17       0.020
 DM8      plan-1    O5        0.020
 DM8      plan-1    C12       0.020
 DM8      plan-1    C18       0.020
 DM8      plan-1    O12       0.020
 DM8      plan-1    C6        0.020
 DM8      plan-1    C11       0.020
 DM8      plan-1    C19       0.020
 DM8      plan-1    C20       0.020
 DM8      plan-1    O6        0.020
 DM8      plan-1    O11       0.020
 DM8      plan-1    C10       0.020
 DM8      plan-1    C7        0.020
 DM8      plan-2    C13       0.020
 DM8      plan-2    C9        0.020
 DM8      plan-2    C14       0.020
 DM8      plan-2    O13       0.020
 DM8      plan-3    "N3'"     0.020
 DM8      plan-3    "C3'"     0.020
 DM8      plan-3    "HN'1"    0.020
 DM8      plan-3    "HN'2"    0.020
# ------------------------------------------------------