File: VDZ.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
VDZ      VDZ '5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXY' non-polymer        74  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VDZ
#
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
 VDZ           O3     O    OH1       0.000      0.000    0.000    0.000
 VDZ           HO3    H    H         0.000      0.277   -0.370    0.849
 VDZ           C25    C    CT        0.000     -0.771   -0.970   -0.713
 VDZ           C26    C    CH3       0.000      0.077   -2.220   -0.953
 VDZ           H263   H    H         0.000      0.934   -1.963   -1.521
 VDZ           H262   H    H         0.000      0.381   -2.626   -0.023
 VDZ           H261   H    H         0.000     -0.494   -2.939   -1.482
 VDZ           C27    C    CH3       0.000     -1.209   -0.384   -2.057
 VDZ           H273   H    H         0.000     -0.353   -0.126   -2.627
 VDZ           H272   H    H         0.000     -1.780   -1.102   -2.587
 VDZ           H271   H    H         0.000     -1.797    0.481   -1.892
 VDZ           C24    C    CH2       0.000     -2.007   -1.342    0.109
 VDZ           H241   H    H         0.000     -1.696   -1.678    1.100
 VDZ           H242   H    H         0.000     -2.548   -2.147   -0.394
 VDZ           C23    C    CH2       0.000     -2.917   -0.119    0.244
 VDZ           H231   H    H         0.000     -3.225    0.216   -0.749
 VDZ           H232   H    H         0.000     -2.374    0.684    0.746
 VDZ           C22    C    CH2       0.000     -4.153   -0.493    1.064
 VDZ           H221   H    H         0.000     -3.843   -0.829    2.056
 VDZ           H222   H    H         0.000     -4.694   -1.297    0.561
 VDZ           C20    C    CH1       0.000     -5.063    0.730    1.199
 VDZ           H20    H    H         0.000     -5.303    1.120    0.200
 VDZ           C21    C    CH3       0.000     -4.348    1.812    2.012
 VDZ           H213   H    H         0.000     -3.453    2.091    1.519
 VDZ           H212   H    H         0.000     -4.978    2.659    2.106
 VDZ           H211   H    H         0.000     -4.117    1.437    2.975
 VDZ           C17    C    CH1       0.000     -6.356    0.327    1.912
 VDZ           H17    H    H         0.000     -6.133   -0.055    2.919
 VDZ           C13    C    CT        0.000     -7.101   -0.723    1.103
 VDZ           C18    C    CH3       0.000     -6.897   -0.447   -0.388
 VDZ           H183   H    H         0.000     -7.092    0.575   -0.589
 VDZ           H182   H    H         0.000     -5.897   -0.674   -0.657
 VDZ           H181   H    H         0.000     -7.559   -1.050   -0.954
 VDZ           C12    C    CH2       0.000     -6.839   -2.181    1.379
 VDZ           H121   H    H         0.000     -7.161   -2.435    2.392
 VDZ           H122   H    H         0.000     -5.774   -2.398    1.272
 VDZ           C11    C    CH2       0.000     -7.639   -3.011    0.363
 VDZ           H111   H    H         0.000     -7.457   -4.069    0.566
 VDZ           H112   H    H         0.000     -7.278   -2.767   -0.639
 VDZ           C9     C    CH2       0.000     -9.137   -2.725    0.450
 VDZ           H92    H    H         0.000     -9.527   -3.164    1.371
 VDZ           H91    H    H         0.000     -9.634   -3.182   -0.408
 VDZ           C16    C    CH2       0.000     -7.324    1.536    1.996
 VDZ           H161   H    H         0.000     -6.914    2.402    1.472
 VDZ           H162   H    H         0.000     -7.527    1.804    3.035
 VDZ           C15    C    CH2       0.000     -8.643    1.087    1.307
 VDZ           H151   H    H         0.000     -8.681    1.361    0.251
 VDZ           H152   H    H         0.000     -9.533    1.468    1.812
 VDZ           C14    C    CH1       0.000     -8.592   -0.436    1.439
 VDZ           H14    H    H         0.000     -8.826   -0.746    2.468
 VDZ           C8     C    C         0.000     -9.399   -1.225    0.450
 VDZ           C7     C    C1        0.000    -10.279   -0.657   -0.366
 VDZ           H7     H    H         0.000    -10.594   -1.168   -1.260
 VDZ           C6     C    C1        0.000    -10.825    0.672   -0.048
 VDZ           H6     H    H         0.000    -10.591    1.139    0.893
 VDZ           C5     C    C         0.000    -11.607    1.295   -0.923
 VDZ           C10    C    CH2       0.000    -12.055    2.718   -0.677
 VDZ           H101   H    H         0.000    -11.638    3.374   -1.444
 VDZ           H102   H    H         0.000    -11.714    3.047    0.307
 VDZ           C1     C    CH1       0.000    -13.582    2.772   -0.733
 VDZ           H1     H    H         0.000    -14.001    2.266    0.148
 VDZ           O1     O    OH1       0.000    -14.019    4.133   -0.756
 VDZ           HO1    H    H         0.000    -14.984    4.160   -0.803
 VDZ           C4     C    CH2       0.000    -12.070    0.593   -2.178
 VDZ           H41    H    H         0.000    -11.739   -0.448   -2.164
 VDZ           H42    H    H         0.000    -11.657    1.093   -3.057
 VDZ           C3     C    CH1       0.000    -13.602    0.644   -2.232
 VDZ           H3     H    H         0.000    -13.948    0.314   -3.221
 VDZ           O2     O    OH1       0.000    -14.146   -0.210   -1.224
 VDZ           HO2    H    H         0.000    -15.111   -0.176   -1.260
 VDZ           C2     C    C         0.000    -14.045    2.069   -1.989
 VDZ           C28    C    C2        0.000    -14.817    2.683   -2.851
 VDZ           H282   H    H         0.000    -15.125    3.696   -2.666
 VDZ           H281   H    H         0.000    -15.139    2.171   -3.740
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
 VDZ      O3     n/a    C25    START
 VDZ      HO3    O3     .      .
 VDZ      C25    O3     C24    .
 VDZ      C26    C25    H261   .
 VDZ      H263   C26    .      .
 VDZ      H262   C26    .      .
 VDZ      H261   C26    .      .
 VDZ      C27    C25    H271   .
 VDZ      H273   C27    .      .
 VDZ      H272   C27    .      .
 VDZ      H271   C27    .      .
 VDZ      C24    C25    C23    .
 VDZ      H241   C24    .      .
 VDZ      H242   C24    .      .
 VDZ      C23    C24    C22    .
 VDZ      H231   C23    .      .
 VDZ      H232   C23    .      .
 VDZ      C22    C23    C20    .
 VDZ      H221   C22    .      .
 VDZ      H222   C22    .      .
 VDZ      C20    C22    C17    .
 VDZ      H20    C20    .      .
 VDZ      C21    C20    H211   .
 VDZ      H213   C21    .      .
 VDZ      H212   C21    .      .
 VDZ      H211   C21    .      .
 VDZ      C17    C20    C16    .
 VDZ      H17    C17    .      .
 VDZ      C13    C17    C12    .
 VDZ      C18    C13    H181   .
 VDZ      H183   C18    .      .
 VDZ      H182   C18    .      .
 VDZ      H181   C18    .      .
 VDZ      C12    C13    C11    .
 VDZ      H121   C12    .      .
 VDZ      H122   C12    .      .
 VDZ      C11    C12    C9     .
 VDZ      H111   C11    .      .
 VDZ      H112   C11    .      .
 VDZ      C9     C11    H91    .
 VDZ      H92    C9     .      .
 VDZ      H91    C9     .      .
 VDZ      C16    C17    C15    .
 VDZ      H161   C16    .      .
 VDZ      H162   C16    .      .
 VDZ      C15    C16    C14    .
 VDZ      H151   C15    .      .
 VDZ      H152   C15    .      .
 VDZ      C14    C15    C8     .
 VDZ      H14    C14    .      .
 VDZ      C8     C14    C7     .
 VDZ      C7     C8     C6     .
 VDZ      H7     C7     .      .
 VDZ      C6     C7     C5     .
 VDZ      H6     C6     .      .
 VDZ      C5     C6     C4     .
 VDZ      C10    C5     C1     .
 VDZ      H101   C10    .      .
 VDZ      H102   C10    .      .
 VDZ      C1     C10    O1     .
 VDZ      H1     C1     .      .
 VDZ      O1     C1     HO1    .
 VDZ      HO1    O1     .      .
 VDZ      C4     C5     C3     .
 VDZ      H41    C4     .      .
 VDZ      H42    C4     .      .
 VDZ      C3     C4     C2     .
 VDZ      H3     C3     .      .
 VDZ      O2     C3     HO2    .
 VDZ      HO2    O2     .      .
 VDZ      C2     C3     C28    .
 VDZ      C28    C2     H281   .
 VDZ      H282   C28    .      .
 VDZ      H281   C28    .      END
 VDZ      C1     C2     .    ADD
 VDZ      C8     C9     .    ADD
 VDZ      C14    C13    .    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
 VDZ      O1     C1        single      1.432    0.020
 VDZ      HO1    O1        single      0.967    0.020
 VDZ      C1     C2        single      1.500    0.020
 VDZ      C1     C10       single      1.524    0.020
 VDZ      H1     C1        single      1.099    0.020
 VDZ      C28    C2        double      1.320    0.020
 VDZ      C2     C3        single      1.500    0.020
 VDZ      H281   C28       single      1.077    0.020
 VDZ      H282   C28       single      1.077    0.020
 VDZ      O2     C3        single      1.432    0.020
 VDZ      C3     C4        single      1.524    0.020
 VDZ      H3     C3        single      1.099    0.020
 VDZ      HO2    O2        single      0.967    0.020
 VDZ      C4     C5        single      1.510    0.020
 VDZ      H41    C4        single      1.092    0.020
 VDZ      H42    C4        single      1.092    0.020
 VDZ      C10    C5        single      1.510    0.020
 VDZ      H101   C10       single      1.092    0.020
 VDZ      H102   C10       single      1.092    0.020
 VDZ      C5     C6        double      1.340    0.020
 VDZ      C6     C7        single      1.460    0.020
 VDZ      H6     C6        single      1.077    0.020
 VDZ      C7     C8        double      1.340    0.020
 VDZ      H7     C7        single      1.077    0.020
 VDZ      C8     C9        single      1.510    0.020
 VDZ      C8     C14       single      1.500    0.020
 VDZ      C9     C11       single      1.524    0.020
 VDZ      H91    C9        single      1.092    0.020
 VDZ      H92    C9        single      1.092    0.020
 VDZ      C11    C12       single      1.524    0.020
 VDZ      H111   C11       single      1.092    0.020
 VDZ      H112   C11       single      1.092    0.020
 VDZ      C14    C13       single      1.524    0.020
 VDZ      C14    C15       single      1.524    0.020
 VDZ      H14    C14       single      1.099    0.020
 VDZ      C12    C13       single      1.524    0.020
 VDZ      C18    C13       single      1.524    0.020
 VDZ      C13    C17       single      1.524    0.020
 VDZ      H121   C12       single      1.092    0.020
 VDZ      H122   C12       single      1.092    0.020
 VDZ      H181   C18       single      1.059    0.020
 VDZ      H182   C18       single      1.059    0.020
 VDZ      H183   C18       single      1.059    0.020
 VDZ      C15    C16       single      1.524    0.020
 VDZ      H151   C15       single      1.092    0.020
 VDZ      H152   C15       single      1.092    0.020
 VDZ      C16    C17       single      1.524    0.020
 VDZ      H161   C16       single      1.092    0.020
 VDZ      H162   C16       single      1.092    0.020
 VDZ      C17    C20       single      1.524    0.020
 VDZ      H17    C17       single      1.099    0.020
 VDZ      C21    C20       single      1.524    0.020
 VDZ      C20    C22       single      1.524    0.020
 VDZ      H20    C20       single      1.099    0.020
 VDZ      H211   C21       single      1.059    0.020
 VDZ      H212   C21       single      1.059    0.020
 VDZ      H213   C21       single      1.059    0.020
 VDZ      C22    C23       single      1.524    0.020
 VDZ      H221   C22       single      1.092    0.020
 VDZ      H222   C22       single      1.092    0.020
 VDZ      C23    C24       single      1.524    0.020
 VDZ      H231   C23       single      1.092    0.020
 VDZ      H232   C23       single      1.092    0.020
 VDZ      C24    C25       single      1.524    0.020
 VDZ      H241   C24       single      1.092    0.020
 VDZ      H242   C24       single      1.092    0.020
 VDZ      C26    C25       single      1.524    0.020
 VDZ      C27    C25       single      1.524    0.020
 VDZ      C25    O3        single      1.432    0.020
 VDZ      H261   C26       single      1.059    0.020
 VDZ      H262   C26       single      1.059    0.020
 VDZ      H263   C26       single      1.059    0.020
 VDZ      H271   C27       single      1.059    0.020
 VDZ      H272   C27       single      1.059    0.020
 VDZ      H273   C27       single      1.059    0.020
 VDZ      HO3    O3        single      0.967    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
 VDZ      HO3    O3     C25     109.470    3.000
 VDZ      O3     C25    C26     109.470    3.000
 VDZ      O3     C25    C27     109.470    3.000
 VDZ      O3     C25    C24     109.470    3.000
 VDZ      C26    C25    C27     111.000    3.000
 VDZ      C26    C25    C24     111.000    3.000
 VDZ      C27    C25    C24     111.000    3.000
 VDZ      C25    C26    H263    109.470    3.000
 VDZ      C25    C26    H262    109.470    3.000
 VDZ      C25    C26    H261    109.470    3.000
 VDZ      H263   C26    H262    109.470    3.000
 VDZ      H263   C26    H261    109.470    3.000
 VDZ      H262   C26    H261    109.470    3.000
 VDZ      C25    C27    H273    109.470    3.000
 VDZ      C25    C27    H272    109.470    3.000
 VDZ      C25    C27    H271    109.470    3.000
 VDZ      H273   C27    H272    109.470    3.000
 VDZ      H273   C27    H271    109.470    3.000
 VDZ      H272   C27    H271    109.470    3.000
 VDZ      C25    C24    H241    109.470    3.000
 VDZ      C25    C24    H242    109.470    3.000
 VDZ      C25    C24    C23     111.000    3.000
 VDZ      H241   C24    H242    107.900    3.000
 VDZ      H241   C24    C23     109.470    3.000
 VDZ      H242   C24    C23     109.470    3.000
 VDZ      C24    C23    H231    109.470    3.000
 VDZ      C24    C23    H232    109.470    3.000
 VDZ      C24    C23    C22     111.000    3.000
 VDZ      H231   C23    H232    107.900    3.000
 VDZ      H231   C23    C22     109.470    3.000
 VDZ      H232   C23    C22     109.470    3.000
 VDZ      C23    C22    H221    109.470    3.000
 VDZ      C23    C22    H222    109.470    3.000
 VDZ      C23    C22    C20     111.000    3.000
 VDZ      H221   C22    H222    107.900    3.000
 VDZ      H221   C22    C20     109.470    3.000
 VDZ      H222   C22    C20     109.470    3.000
 VDZ      C22    C20    H20     108.340    3.000
 VDZ      C22    C20    C21     111.000    3.000
 VDZ      C22    C20    C17     111.000    3.000
 VDZ      H20    C20    C21     108.340    3.000
 VDZ      H20    C20    C17     108.340    3.000
 VDZ      C21    C20    C17     111.000    3.000
 VDZ      C20    C21    H213    109.470    3.000
 VDZ      C20    C21    H212    109.470    3.000
 VDZ      C20    C21    H211    109.470    3.000
 VDZ      H213   C21    H212    109.470    3.000
 VDZ      H213   C21    H211    109.470    3.000
 VDZ      H212   C21    H211    109.470    3.000
 VDZ      C20    C17    H17     108.340    3.000
 VDZ      C20    C17    C13     111.000    3.000
 VDZ      C20    C17    C16     111.000    3.000
 VDZ      H17    C17    C13     108.340    3.000
 VDZ      H17    C17    C16     108.340    3.000
 VDZ      C13    C17    C16     111.000    3.000
 VDZ      C17    C13    C18     111.000    3.000
 VDZ      C17    C13    C12     111.000    3.000
 VDZ      C17    C13    C14     111.000    3.000
 VDZ      C18    C13    C12     111.000    3.000
 VDZ      C18    C13    C14     111.000    3.000
 VDZ      C12    C13    C14     111.000    3.000
 VDZ      C13    C18    H183    109.470    3.000
 VDZ      C13    C18    H182    109.470    3.000
 VDZ      C13    C18    H181    109.470    3.000
 VDZ      H183   C18    H182    109.470    3.000
 VDZ      H183   C18    H181    109.470    3.000
 VDZ      H182   C18    H181    109.470    3.000
 VDZ      C13    C12    H121    109.470    3.000
 VDZ      C13    C12    H122    109.470    3.000
 VDZ      C13    C12    C11     111.000    3.000
 VDZ      H121   C12    H122    107.900    3.000
 VDZ      H121   C12    C11     109.470    3.000
 VDZ      H122   C12    C11     109.470    3.000
 VDZ      C12    C11    H111    109.470    3.000
 VDZ      C12    C11    H112    109.470    3.000
 VDZ      C12    C11    C9      111.000    3.000
 VDZ      H111   C11    H112    107.900    3.000
 VDZ      H111   C11    C9      109.470    3.000
 VDZ      H112   C11    C9      109.470    3.000
 VDZ      C11    C9     H92     109.470    3.000
 VDZ      C11    C9     H91     109.470    3.000
 VDZ      C11    C9     C8      109.470    3.000
 VDZ      H92    C9     H91     107.900    3.000
 VDZ      H92    C9     C8      109.470    3.000
 VDZ      H91    C9     C8      109.470    3.000
 VDZ      C17    C16    H161    109.470    3.000
 VDZ      C17    C16    H162    109.470    3.000
 VDZ      C17    C16    C15     111.000    3.000
 VDZ      H161   C16    H162    107.900    3.000
 VDZ      H161   C16    C15     109.470    3.000
 VDZ      H162   C16    C15     109.470    3.000
 VDZ      C16    C15    H151    109.470    3.000
 VDZ      C16    C15    H152    109.470    3.000
 VDZ      C16    C15    C14     111.000    3.000
 VDZ      H151   C15    H152    107.900    3.000
 VDZ      H151   C15    C14     109.470    3.000
 VDZ      H152   C15    C14     109.470    3.000
 VDZ      C15    C14    H14     108.340    3.000
 VDZ      C15    C14    C8      109.470    3.000
 VDZ      C15    C14    C13     111.000    3.000
 VDZ      H14    C14    C8      108.810    3.000
 VDZ      H14    C14    C13     108.340    3.000
 VDZ      C8     C14    C13     109.470    3.000
 VDZ      C14    C8     C7      120.000    3.000
 VDZ      C14    C8     C9      120.000    3.000
 VDZ      C7     C8     C9      120.000    3.000
 VDZ      C8     C7     H7      120.000    3.000
 VDZ      C8     C7     C6      120.000    3.000
 VDZ      H7     C7     C6      120.000    3.000
 VDZ      C7     C6     H6      120.000    3.000
 VDZ      C7     C6     C5      120.000    3.000
 VDZ      H6     C6     C5      120.000    3.000
 VDZ      C6     C5     C10     120.000    3.000
 VDZ      C6     C5     C4      120.000    3.000
 VDZ      C10    C5     C4      120.000    3.000
 VDZ      C5     C10    H101    109.470    3.000
 VDZ      C5     C10    H102    109.470    3.000
 VDZ      C5     C10    C1      109.470    3.000
 VDZ      H101   C10    H102    107.900    3.000
 VDZ      H101   C10    C1      109.470    3.000
 VDZ      H102   C10    C1      109.470    3.000
 VDZ      C10    C1     H1      108.340    3.000
 VDZ      C10    C1     O1      109.470    3.000
 VDZ      C10    C1     C2      109.470    3.000
 VDZ      H1     C1     O1      109.470    3.000
 VDZ      H1     C1     C2      108.810    3.000
 VDZ      O1     C1     C2      109.470    3.000
 VDZ      C1     O1     HO1     109.470    3.000
 VDZ      C5     C4     H41     109.470    3.000
 VDZ      C5     C4     H42     109.470    3.000
 VDZ      C5     C4     C3      109.470    3.000
 VDZ      H41    C4     H42     107.900    3.000
 VDZ      H41    C4     C3      109.470    3.000
 VDZ      H42    C4     C3      109.470    3.000
 VDZ      C4     C3     H3      108.340    3.000
 VDZ      C4     C3     O2      109.470    3.000
 VDZ      C4     C3     C2      109.470    3.000
 VDZ      H3     C3     O2      109.470    3.000
 VDZ      H3     C3     C2      108.810    3.000
 VDZ      O2     C3     C2      109.470    3.000
 VDZ      C3     O2     HO2     109.470    3.000
 VDZ      C3     C2     C28     120.000    3.000
 VDZ      C3     C2     C1      120.000    3.000
 VDZ      C28    C2     C1      120.000    3.000
 VDZ      C2     C28    H282    120.000    3.000
 VDZ      C2     C28    H281    120.000    3.000
 VDZ      H282   C28    H281    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
 VDZ      var_1    HO3    O3     C25    C24       60.044   20.000   1
 VDZ      var_2    O3     C25    C26    H261    -179.983   20.000   1
 VDZ      var_3    O3     C25    C27    H271     -60.000   20.000   1
 VDZ      var_4    O3     C25    C24    C23       64.963   20.000   1
 VDZ      var_5    C25    C24    C23    C22      179.955   20.000   3
 VDZ      var_6    C24    C23    C22    C20      180.000   20.000   3
 VDZ      var_7    C23    C22    C20    C17      175.038   20.000   3
 VDZ      var_8    C22    C20    C21    H211     -60.006   20.000   3
 VDZ      var_9    C22    C20    C17    C16     -177.150   20.000   3
 VDZ      var_10   C20    C17    C13    C12       90.000   20.000   1
 VDZ      var_11   C17    C13    C18    H181    -168.954   20.000   1
 VDZ      var_12   C17    C13    C12    C11      180.000   20.000   1
 VDZ      var_13   C13    C12    C11    C9       -60.000   20.000   3
 VDZ      var_14   C12    C11    C9     C8        60.000   20.000   3
 VDZ      var_15   C20    C17    C16    C15      120.000   20.000   3
 VDZ      var_16   C17    C16    C15    C14       30.000   20.000   3
 VDZ      var_17   C16    C15    C14    C8      -150.000   20.000   3
 VDZ      var_18   C15    C14    C13    C17       60.000   20.000   1
 VDZ      var_19   C15    C14    C8     C7         0.000   20.000   3
 VDZ      var_20   C14    C8     C9     C11      -60.000   20.000   3
 VDZ      CONST_1  C14    C8     C7     C6       -20.251    0.000   0
 VDZ      var_21   C8     C7     C6     C5       173.662   20.000   1
 VDZ      CONST_2  C7     C6     C5     C4         6.847    0.000   0
 VDZ      var_22   C6     C5     C10    C1      -120.000   20.000   3
 VDZ      var_23   C5     C10    C1     O1       180.000   20.000   3
 VDZ      var_24   C10    C1     C2     C3        60.000   20.000   3
 VDZ      var_25   C10    C1     O1     HO1      179.313   20.000   1
 VDZ      var_26   C6     C5     C4     C3       120.000   20.000   3
 VDZ      var_27   C5     C4     C3     C2        60.000   20.000   3
 VDZ      var_28   C4     C3     O2     HO2     -179.985   20.000   1
 VDZ      var_29   C4     C3     C2     C28      120.000   20.000   3
 VDZ      CONST_3  C3     C2     C28    H281      -0.021    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
 VDZ      chir_01  C1     O1     C2     C10       negativ
 VDZ      chir_02  C3     C2     O2     C4        positiv
 VDZ      chir_03  C14    C8     C13    C15       negativ
 VDZ      chir_04  C13    C14    C12    C18       negativ
 VDZ      chir_05  C17    C13    C16    C20       positiv
 VDZ      chir_06  C20    C17    C21    C22       negativ
 VDZ      chir_07  C25    C24    C26    C27       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
 VDZ      plan-1    C2        0.020
 VDZ      plan-1    C1        0.020
 VDZ      plan-1    C28       0.020
 VDZ      plan-1    C3        0.020
 VDZ      plan-1    H281      0.020
 VDZ      plan-1    H282      0.020
 VDZ      plan-2    C5        0.020
 VDZ      plan-2    C4        0.020
 VDZ      plan-2    C10       0.020
 VDZ      plan-2    C6        0.020
 VDZ      plan-2    C7        0.020
 VDZ      plan-2    H6        0.020
 VDZ      plan-2    H7        0.020
 VDZ      plan-3    C7        0.020
 VDZ      plan-3    C6        0.020
 VDZ      plan-3    C8        0.020
 VDZ      plan-3    H7        0.020
 VDZ      plan-3    C9        0.020
 VDZ      plan-3    C14       0.020
 VDZ      plan-3    H6        0.020
# ------------------------------------------------------