File: GDM.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
GDM      GDM 'GELDANAMYCIN                        ' non-polymer        80  40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GDM
#
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
 GDM           O9     O    O         0.000      0.000    0.000    0.000
 GDM           C21    C    CR6       0.000      0.893    0.748   -0.345
 GDM           C20    C    CR6       0.000      1.779    1.388    0.666
 GDM           N1     N    NH1       0.000      1.497    1.217    2.010
 GDM           HN1    H    H         0.000      2.241    1.186    2.693
 GDM           C19    C    CR16      0.000      2.855    2.088    0.263
 GDM           H19    H    H         0.000      3.529    2.513    0.996
 GDM           C18    C    CR6       0.000      3.117    2.278   -1.164
 GDM           O8     O    O         0.000      4.099    2.897   -1.527
 GDM           C17    C    CR6       0.000      2.182    1.716   -2.175
 GDM           O7     O    O2        0.000      2.406    1.936   -3.490
 GDM           C29    C    CH3       0.000      2.216    3.334   -3.714
 GDM           H293   H    H         0.000      1.212    3.593   -3.499
 GDM           H292   H    H         0.000      2.865    3.884   -3.082
 GDM           H291   H    H         0.000      2.431    3.562   -4.725
 GDM           C16    C    CR6       0.000      1.119    0.989   -1.775
 GDM           C15    C    CH2       0.000      0.163    0.402   -2.785
 GDM           H151   H    H         0.000      0.260   -0.686   -2.790
 GDM           H152   H    H         0.000      0.397    0.791   -3.778
 GDM           C14    C    CH1       0.000     -1.272    0.788   -2.408
 GDM           H14    H    H         0.000     -1.273    1.284   -1.427
 GDM           C28    C    CH3       0.000     -1.821    1.748   -3.469
 GDM           H283   H    H         0.000     -1.818    1.271   -4.415
 GDM           H282   H    H         0.000     -2.813    2.023   -3.218
 GDM           H281   H    H         0.000     -1.215    2.616   -3.510
 GDM           C13    C    CH2       0.000     -2.148   -0.461   -2.351
 GDM           H131   H    H         0.000     -1.615   -1.241   -1.805
 GDM           H132   H    H         0.000     -2.344   -0.801   -3.370
 GDM           C12    C    CH1       0.000     -3.474   -0.158   -1.649
 GDM           H12    H    H         0.000     -4.108    0.449   -2.310
 GDM           O6     O    O2        0.000     -3.227    0.557   -0.437
 GDM           C27    C    CH3       0.000     -3.891    1.815   -0.558
 GDM           H273   H    H         0.000     -3.438    2.381   -1.330
 GDM           H272   H    H         0.000     -4.912    1.656   -0.791
 GDM           H271   H    H         0.000     -3.817    2.344    0.357
 GDM           C11    C    CH1       0.000     -4.185   -1.474   -1.327
 GDM           H11    H    H         0.000     -3.494   -2.146   -0.800
 GDM           O5     O    OH1       0.000     -4.620   -2.089   -2.541
 GDM           HO5    H    H         0.000     -5.072   -2.919   -2.337
 GDM           C10    C    CH1       0.000     -5.405   -1.190   -0.439
 GDM           H10    H    H         0.000     -5.734   -0.151   -0.577
 GDM           C26    C    CH3       0.000     -6.532   -2.150   -0.838
 GDM           H263   H    H         0.000     -6.795   -1.987   -1.851
 GDM           H262   H    H         0.000     -6.206   -3.151   -0.716
 GDM           H261   H    H         0.000     -7.378   -1.979   -0.223
 GDM           C9     C    C1        0.000     -5.030   -1.421    0.998
 GDM           H9     H    H         0.000     -4.222   -2.101    1.210
 GDM           C8     C    C         0.000     -5.630   -0.842    2.004
 GDM           C25    C    CH3       0.000     -6.769    0.120    1.789
 GDM           H253   H    H         0.000     -7.639   -0.247    2.271
 GDM           H252   H    H         0.000     -6.516    1.066    2.193
 GDM           H251   H    H         0.000     -6.958    0.220    0.751
 GDM           C7     C    CH1       0.000     -5.174   -1.149    3.411
 GDM           H7     H    H         0.000     -4.499   -2.016    3.393
 GDM           O3     O    O2        0.000     -6.328   -1.457    4.234
 GDM           C24    C    C         0.000     -6.771   -2.725    4.327
 GDM           N2     N    NH2       0.000     -7.844   -3.010    5.091
 GDM           HN22   H    H         0.000     -8.320   -2.274    5.598
 GDM           HN21   H    H         0.000     -8.181   -3.963    5.163
 GDM           O4     O    O         0.000     -6.203   -3.612    3.722
 GDM           C6     C    CH1       0.000     -4.435    0.055    3.998
 GDM           H6     H    H         0.000     -3.871    0.564    3.204
 GDM           O2     O    O2        0.000     -5.392    0.958    4.562
 GDM           C23    C    CH3       0.000     -4.844    2.272    4.437
 GDM           H233   H    H         0.000     -3.925    2.324    4.961
 GDM           H232   H    H         0.000     -4.679    2.491    3.414
 GDM           H231   H    H         0.000     -5.522    2.978    4.843
 GDM           C5     C    C1        0.000     -3.492   -0.387    5.083
 GDM           H5     H    H         0.000     -3.897   -0.839    5.972
 GDM           C4     C    C1        0.000     -2.168   -0.236    4.981
 GDM           H4     H    H         0.000     -1.534   -0.571    5.784
 GDM           C3     C    C1        0.000     -1.570    0.371    3.803
 GDM           H3     H    H         0.000     -2.222    0.773    3.046
 GDM           C2     C    C         0.000     -0.233    0.455    3.611
 GDM           C22    C    CH3       0.000      0.742   -0.088    4.616
 GDM           H223   H    H         0.000      1.339   -0.834    4.160
 GDM           H222   H    H         0.000      1.362    0.696    4.965
 GDM           H221   H    H         0.000      0.212   -0.508    5.431
 GDM           C1     C    C         0.000      0.224    1.094    2.385
 GDM           O1     O    O         0.000     -0.641    1.540    1.653
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
 GDM      O9     n/a    C21    START
 GDM      C21    O9     C16    .
 GDM      C20    C21    C19    .
 GDM      N1     C20    HN1    .
 GDM      HN1    N1     .      .
 GDM      C19    C20    C18    .
 GDM      H19    C19    .      .
 GDM      C18    C19    C17    .
 GDM      O8     C18    .      .
 GDM      C17    C18    O7     .
 GDM      O7     C17    C29    .
 GDM      C29    O7     H291   .
 GDM      H293   C29    .      .
 GDM      H292   C29    .      .
 GDM      H291   C29    .      .
 GDM      C16    C21    C15    .
 GDM      C15    C16    C14    .
 GDM      H151   C15    .      .
 GDM      H152   C15    .      .
 GDM      C14    C15    C13    .
 GDM      H14    C14    .      .
 GDM      C28    C14    H281   .
 GDM      H283   C28    .      .
 GDM      H282   C28    .      .
 GDM      H281   C28    .      .
 GDM      C13    C14    C12    .
 GDM      H131   C13    .      .
 GDM      H132   C13    .      .
 GDM      C12    C13    C11    .
 GDM      H12    C12    .      .
 GDM      O6     C12    C27    .
 GDM      C27    O6     H271   .
 GDM      H273   C27    .      .
 GDM      H272   C27    .      .
 GDM      H271   C27    .      .
 GDM      C11    C12    C10    .
 GDM      H11    C11    .      .
 GDM      O5     C11    HO5    .
 GDM      HO5    O5     .      .
 GDM      C10    C11    C9     .
 GDM      H10    C10    .      .
 GDM      C26    C10    H261   .
 GDM      H263   C26    .      .
 GDM      H262   C26    .      .
 GDM      H261   C26    .      .
 GDM      C9     C10    C8     .
 GDM      H9     C9     .      .
 GDM      C8     C9     C7     .
 GDM      C25    C8     H251   .
 GDM      H253   C25    .      .
 GDM      H252   C25    .      .
 GDM      H251   C25    .      .
 GDM      C7     C8     C6     .
 GDM      H7     C7     .      .
 GDM      O3     C7     C24    .
 GDM      C24    O3     O4     .
 GDM      N2     C24    HN21   .
 GDM      HN22   N2     .      .
 GDM      HN21   N2     .      .
 GDM      O4     C24    .      .
 GDM      C6     C7     C5     .
 GDM      H6     C6     .      .
 GDM      O2     C6     C23    .
 GDM      C23    O2     H231   .
 GDM      H233   C23    .      .
 GDM      H232   C23    .      .
 GDM      H231   C23    .      .
 GDM      C5     C6     C4     .
 GDM      H5     C5     .      .
 GDM      C4     C5     C3     .
 GDM      H4     C4     .      .
 GDM      C3     C4     C2     .
 GDM      H3     C3     .      .
 GDM      C2     C3     C1     .
 GDM      C22    C2     H221   .
 GDM      H223   C22    .      .
 GDM      H222   C22    .      .
 GDM      H221   C22    .      .
 GDM      C1     C2     O1     .
 GDM      O1     C1     .      END
 GDM      N1     C1     .    ADD
 GDM      C16    C17    .    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
 GDM      O1     C1        double      1.220    0.020
 GDM      O2     C6        single      1.426    0.020
 GDM      C23    O2        single      1.426    0.020
 GDM      O3     C7        single      1.426    0.020
 GDM      C24    O3        single      1.454    0.020
 GDM      O4     C24       double      1.220    0.020
 GDM      O5     C11       single      1.432    0.020
 GDM      HO5    O5        single      0.967    0.020
 GDM      O6     C12       single      1.426    0.020
 GDM      C27    O6        single      1.426    0.020
 GDM      O7     C17       single      1.370    0.020
 GDM      C29    O7        single      1.426    0.020
 GDM      O8     C18       double      1.250    0.020
 GDM      C21    O9        double      1.250    0.020
 GDM      N1     C1        single      1.330    0.020
 GDM      N1     C20       single      1.350    0.020
 GDM      HN1    N1        single      1.010    0.020
 GDM      N2     C24       single      1.332    0.020
 GDM      HN21   N2        single      1.010    0.020
 GDM      HN22   N2        single      1.010    0.020
 GDM      C1     C2        single      1.460    0.020
 GDM      C2     C3        double      1.340    0.020
 GDM      C22    C2        single      1.500    0.020
 GDM      C3     C4        single      1.460    0.020
 GDM      H3     C3        single      1.077    0.020
 GDM      C4     C5        double      1.330    0.020
 GDM      H4     C4        single      1.077    0.020
 GDM      C5     C6        single      1.510    0.020
 GDM      H5     C5        single      1.077    0.020
 GDM      C6     C7        single      1.524    0.020
 GDM      H6     C6        single      1.099    0.020
 GDM      C7     C8        single      1.500    0.020
 GDM      H7     C7        single      1.099    0.020
 GDM      C8     C9        double      1.340    0.020
 GDM      C25    C8        single      1.500    0.020
 GDM      C9     C10       single      1.510    0.020
 GDM      H9     C9        single      1.077    0.020
 GDM      C10    C11       single      1.524    0.020
 GDM      C26    C10       single      1.524    0.020
 GDM      H10    C10       single      1.099    0.020
 GDM      C11    C12       single      1.524    0.020
 GDM      H11    C11       single      1.099    0.020
 GDM      C12    C13       single      1.524    0.020
 GDM      H12    C12       single      1.099    0.020
 GDM      C13    C14       single      1.524    0.020
 GDM      H131   C13       single      1.092    0.020
 GDM      H132   C13       single      1.092    0.020
 GDM      C14    C15       single      1.524    0.020
 GDM      C28    C14       single      1.524    0.020
 GDM      H14    C14       single      1.099    0.020
 GDM      C15    C16       single      1.511    0.020
 GDM      H151   C15       single      1.092    0.020
 GDM      H152   C15       single      1.092    0.020
 GDM      C16    C17       double      1.487    0.020
 GDM      C16    C21       single      1.487    0.020
 GDM      C17    C18       single      1.487    0.020
 GDM      C18    C19       single      1.390    0.020
 GDM      C19    C20       double      1.390    0.020
 GDM      H19    C19       single      1.083    0.020
 GDM      C20    C21       single      1.487    0.020
 GDM      H221   C22       single      1.059    0.020
 GDM      H222   C22       single      1.059    0.020
 GDM      H223   C22       single      1.059    0.020
 GDM      H231   C23       single      1.059    0.020
 GDM      H232   C23       single      1.059    0.020
 GDM      H233   C23       single      1.059    0.020
 GDM      H251   C25       single      1.059    0.020
 GDM      H252   C25       single      1.059    0.020
 GDM      H253   C25       single      1.059    0.020
 GDM      H261   C26       single      1.059    0.020
 GDM      H262   C26       single      1.059    0.020
 GDM      H263   C26       single      1.059    0.020
 GDM      H271   C27       single      1.059    0.020
 GDM      H272   C27       single      1.059    0.020
 GDM      H273   C27       single      1.059    0.020
 GDM      H281   C28       single      1.059    0.020
 GDM      H282   C28       single      1.059    0.020
 GDM      H283   C28       single      1.059    0.020
 GDM      H291   C29       single      1.059    0.020
 GDM      H292   C29       single      1.059    0.020
 GDM      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
 GDM      O9     C21    C20     120.000    3.000
 GDM      O9     C21    C16     120.000    3.000
 GDM      C20    C21    C16     120.000    3.000
 GDM      C21    C20    N1      120.000    3.000
 GDM      C21    C20    C19     120.000    3.000
 GDM      N1     C20    C19     120.000    3.000
 GDM      C20    N1     HN1     120.000    3.000
 GDM      C20    N1     C1      120.000    3.000
 GDM      HN1    N1     C1      120.000    3.000
 GDM      C20    C19    H19     120.000    3.000
 GDM      C20    C19    C18     120.000    3.000
 GDM      H19    C19    C18     120.000    3.000
 GDM      C19    C18    O8      120.000    3.000
 GDM      C19    C18    C17     120.000    3.000
 GDM      O8     C18    C17     120.000    3.000
 GDM      C18    C17    O7      120.000    3.000
 GDM      C18    C17    C16     120.000    3.000
 GDM      O7     C17    C16     120.000    3.000
 GDM      C17    O7     C29     120.000    3.000
 GDM      O7     C29    H293    109.470    3.000
 GDM      O7     C29    H292    109.470    3.000
 GDM      O7     C29    H291    109.470    3.000
 GDM      H293   C29    H292    109.470    3.000
 GDM      H293   C29    H291    109.470    3.000
 GDM      H292   C29    H291    109.470    3.000
 GDM      C21    C16    C15     120.000    3.000
 GDM      C21    C16    C17     120.000    3.000
 GDM      C15    C16    C17     120.000    3.000
 GDM      C16    C15    H151    109.470    3.000
 GDM      C16    C15    H152    109.470    3.000
 GDM      C16    C15    C14     109.470    3.000
 GDM      H151   C15    H152    107.900    3.000
 GDM      H151   C15    C14     109.470    3.000
 GDM      H152   C15    C14     109.470    3.000
 GDM      C15    C14    H14     108.340    3.000
 GDM      C15    C14    C28     111.000    3.000
 GDM      C15    C14    C13     109.470    3.000
 GDM      H14    C14    C28     108.340    3.000
 GDM      H14    C14    C13     108.340    3.000
 GDM      C28    C14    C13     111.000    3.000
 GDM      C14    C28    H283    109.470    3.000
 GDM      C14    C28    H282    109.470    3.000
 GDM      C14    C28    H281    109.470    3.000
 GDM      H283   C28    H282    109.470    3.000
 GDM      H283   C28    H281    109.470    3.000
 GDM      H282   C28    H281    109.470    3.000
 GDM      C14    C13    H131    109.470    3.000
 GDM      C14    C13    H132    109.470    3.000
 GDM      C14    C13    C12     111.000    3.000
 GDM      H131   C13    H132    107.900    3.000
 GDM      H131   C13    C12     109.470    3.000
 GDM      H132   C13    C12     109.470    3.000
 GDM      C13    C12    H12     108.340    3.000
 GDM      C13    C12    O6      109.470    3.000
 GDM      C13    C12    C11     111.000    3.000
 GDM      H12    C12    O6      109.470    3.000
 GDM      H12    C12    C11     108.340    3.000
 GDM      O6     C12    C11     109.470    3.000
 GDM      C12    O6     C27     111.800    3.000
 GDM      O6     C27    H273    109.470    3.000
 GDM      O6     C27    H272    109.470    3.000
 GDM      O6     C27    H271    109.470    3.000
 GDM      H273   C27    H272    109.470    3.000
 GDM      H273   C27    H271    109.470    3.000
 GDM      H272   C27    H271    109.470    3.000
 GDM      C12    C11    H11     108.340    3.000
 GDM      C12    C11    O5      109.470    3.000
 GDM      C12    C11    C10     111.000    3.000
 GDM      H11    C11    O5      109.470    3.000
 GDM      H11    C11    C10     108.340    3.000
 GDM      O5     C11    C10     109.470    3.000
 GDM      C11    O5     HO5     109.470    3.000
 GDM      C11    C10    H10     108.340    3.000
 GDM      C11    C10    C26     111.000    3.000
 GDM      C11    C10    C9      109.470    3.000
 GDM      H10    C10    C26     108.340    3.000
 GDM      H10    C10    C9      108.810    3.000
 GDM      C26    C10    C9      109.470    3.000
 GDM      C10    C26    H263    109.470    3.000
 GDM      C10    C26    H262    109.470    3.000
 GDM      C10    C26    H261    109.470    3.000
 GDM      H263   C26    H262    109.470    3.000
 GDM      H263   C26    H261    109.470    3.000
 GDM      H262   C26    H261    109.470    3.000
 GDM      C10    C9     H9      120.000    3.000
 GDM      C10    C9     C8      120.500    3.000
 GDM      H9     C9     C8      120.000    3.000
 GDM      C9     C8     C25     120.000    3.000
 GDM      C9     C8     C7      120.000    3.000
 GDM      C25    C8     C7      120.000    3.000
 GDM      C8     C25    H253    109.470    3.000
 GDM      C8     C25    H252    109.470    3.000
 GDM      C8     C25    H251    109.470    3.000
 GDM      H253   C25    H252    109.470    3.000
 GDM      H253   C25    H251    109.470    3.000
 GDM      H252   C25    H251    109.470    3.000
 GDM      C8     C7     H7      108.810    3.000
 GDM      C8     C7     O3      109.470    3.000
 GDM      C8     C7     C6      109.470    3.000
 GDM      H7     C7     O3      109.470    3.000
 GDM      H7     C7     C6      108.340    3.000
 GDM      O3     C7     C6      109.470    3.000
 GDM      C7     O3     C24     111.800    3.000
 GDM      O3     C24    N2      120.000    3.000
 GDM      O3     C24    O4      119.000    3.000
 GDM      N2     C24    O4      123.000    3.000
 GDM      C24    N2     HN22    120.000    3.000
 GDM      C24    N2     HN21    120.000    3.000
 GDM      HN22   N2     HN21    120.000    3.000
 GDM      C7     C6     H6      108.340    3.000
 GDM      C7     C6     O2      109.470    3.000
 GDM      C7     C6     C5      109.470    3.000
 GDM      H6     C6     O2      109.470    3.000
 GDM      H6     C6     C5      108.810    3.000
 GDM      O2     C6     C5      109.500    3.000
 GDM      C6     O2     C23     111.800    3.000
 GDM      O2     C23    H233    109.470    3.000
 GDM      O2     C23    H232    109.470    3.000
 GDM      O2     C23    H231    109.470    3.000
 GDM      H233   C23    H232    109.470    3.000
 GDM      H233   C23    H231    109.470    3.000
 GDM      H232   C23    H231    109.470    3.000
 GDM      C6     C5     H5      120.000    3.000
 GDM      C6     C5     C4      120.000    3.000
 GDM      H5     C5     C4      120.000    3.000
 GDM      C5     C4     H4      120.000    3.000
 GDM      C5     C4     C3      120.000    3.000
 GDM      H4     C4     C3      120.000    3.000
 GDM      C4     C3     H3      120.000    3.000
 GDM      C4     C3     C2      120.000    3.000
 GDM      H3     C3     C2      120.000    3.000
 GDM      C3     C2     C22     120.000    3.000
 GDM      C3     C2     C1      120.000    3.000
 GDM      C22    C2     C1      120.000    3.000
 GDM      C2     C22    H223    109.470    3.000
 GDM      C2     C22    H222    109.470    3.000
 GDM      C2     C22    H221    109.470    3.000
 GDM      H223   C22    H222    109.470    3.000
 GDM      H223   C22    H221    109.470    3.000
 GDM      H222   C22    H221    109.470    3.000
 GDM      C2     C1     O1      120.500    3.000
 GDM      C2     C1     N1      120.000    3.000
 GDM      O1     C1     N1      123.000    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
 GDM      CONST_1  O9     C21    C20    C19      180.000    0.000   0
 GDM      var_1    C21    C20    N1     C1       -32.201   20.000   1
 GDM      CONST_2  C20    N1     C1     C2       180.000    0.000   0
 GDM      CONST_3  C21    C20    C19    C18        0.000    0.000   0
 GDM      CONST_4  C20    C19    C18    C17        0.000    0.000   0
 GDM      CONST_5  C19    C18    C17    O7       180.000    0.000   0
 GDM      var_2    C18    C17    O7     C29      -67.121   20.000   1
 GDM      var_3    C17    O7     C29    H291     177.081   20.000   1
 GDM      CONST_6  O9     C21    C16    C15        0.000    0.000   0
 GDM      CONST_7  C21    C16    C17    C18        0.000    0.000   0
 GDM      var_4    C21    C16    C15    C14       52.170   20.000   2
 GDM      var_5    C16    C15    C14    C13     -127.819   20.000   3
 GDM      var_6    C15    C14    C28    H281     -59.911   20.000   3
 GDM      var_7    C15    C14    C13    C12      165.893   20.000   3
 GDM      var_8    C14    C13    C12    C11     -167.308   20.000   3
 GDM      var_9    C13    C12    O6     C27      119.236   20.000   1
 GDM      var_10   C12    O6     C27    H271     174.464   20.000   1
 GDM      var_11   C13    C12    C11    C10      171.522   20.000   3
 GDM      var_12   C12    C11    O5     HO5     -179.800   20.000   1
 GDM      var_13   C12    C11    C10    C9       -97.014   20.000   3
 GDM      var_14   C11    C10    C26    H261     179.076   20.000   3
 GDM      var_15   C11    C10    C9     C8       154.634   20.000   1
 GDM      CONST_8  C10    C9     C8     C7       179.828    0.000   0
 GDM      var_16   C9     C8     C25    H251      -0.227   20.000   1
 GDM      var_17   C9     C8     C7     C6       108.089   20.000   3
 GDM      var_18   C8     C7     O3     C24       89.271   20.000   1
 GDM      var_19   C7     O3     C24    O4         0.146   20.000   1
 GDM      CONST_9  O3     C24    N2     HN21     180.000    0.000   0
 GDM      var_20   C8     C7     C6     C5      -155.528   20.000   3
 GDM      var_21   C7     C6     O2     C23     -149.657   20.000   1
 GDM      var_22   C6     O2     C23    H231     179.997   20.000   1
 GDM      var_23   C7     C6     C5     C4       116.341   20.000   1
 GDM      CONST_10 C6     C5     C4     C3         0.143    0.000   0
 GDM      var_24   C5     C4     C3     C2      -175.004   20.000   1
 GDM      CONST_11 C4     C3     C2     C1      -179.829    0.000   0
 GDM      var_25   C3     C2     C22    H221      -0.158   20.000   1
 GDM      var_26   C3     C2     C1     O1         2.351   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GDM      chir_01  C6     O2     C5     C7        negativ
 GDM      chir_02  C7     O3     C6     C8        positiv
 GDM      chir_03  C10    C9     C11    C26       negativ
 GDM      chir_04  C11    O5     C10    C12       positiv
 GDM      chir_05  C12    O6     C11    C13       positiv
 GDM      chir_06  C14    C13    C15    C28       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
 GDM      plan-1    N1        0.020
 GDM      plan-1    C1        0.020
 GDM      plan-1    C20       0.020
 GDM      plan-1    HN1       0.020
 GDM      plan-2    N2        0.020
 GDM      plan-2    C24       0.020
 GDM      plan-2    HN21      0.020
 GDM      plan-2    HN22      0.020
 GDM      plan-3    C1        0.020
 GDM      plan-3    O1        0.020
 GDM      plan-3    N1        0.020
 GDM      plan-3    C2        0.020
 GDM      plan-3    HN1       0.020
 GDM      plan-4    C2        0.020
 GDM      plan-4    C1        0.020
 GDM      plan-4    C3        0.020
 GDM      plan-4    C22       0.020
 GDM      plan-4    C4        0.020
 GDM      plan-4    H3        0.020
 GDM      plan-4    H4        0.020
 GDM      plan-5    C4        0.020
 GDM      plan-5    C3        0.020
 GDM      plan-5    C5        0.020
 GDM      plan-5    H4        0.020
 GDM      plan-5    C6        0.020
 GDM      plan-5    H5        0.020
 GDM      plan-5    H3        0.020
 GDM      plan-6    C8        0.020
 GDM      plan-6    C7        0.020
 GDM      plan-6    C9        0.020
 GDM      plan-6    C25       0.020
 GDM      plan-6    C10       0.020
 GDM      plan-6    H9        0.020
 GDM      plan-7    C16       0.020
 GDM      plan-7    C15       0.020
 GDM      plan-7    C17       0.020
 GDM      plan-7    C21       0.020
 GDM      plan-7    C18       0.020
 GDM      plan-7    C19       0.020
 GDM      plan-7    C20       0.020
 GDM      plan-7    O7        0.020
 GDM      plan-7    O8        0.020
 GDM      plan-7    H19       0.020
 GDM      plan-7    N1        0.020
 GDM      plan-7    O9        0.020
 GDM      plan-7    HN1       0.020
 GDM      plan-8    C24       0.020
 GDM      plan-8    O3        0.020
 GDM      plan-8    O4        0.020
 GDM      plan-8    N2        0.020
 GDM      plan-8    HN22      0.020
 GDM      plan-8    HN21      0.020
# ------------------------------------------------------