File: NOV.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
NOV      NOV 'NOVOBIOCIN                          ' non-polymer        80  44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NOV
#
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
 NOV           O2     O    O         0.000      0.000    0.000    0.000
 NOV           C13    C    C         0.000      0.224    0.822    0.867
 NOV           C14    C    CR6       0.000      1.507    1.549    0.882
 NOV           C19    C    CR16      0.000      1.766    2.494    1.879
 NOV           H19    H    H         0.000      1.024    2.694    2.642
 NOV           C18    C    CR16      0.000      2.964    3.171    1.889
 NOV           H18    H    H         0.000      3.165    3.903    2.661
 NOV           C17    C    CR6       0.000      3.917    2.915    0.910
 NOV           O3     O    OH1       0.000      5.097    3.584    0.924
 NOV           HO3    H    H         0.000      5.740    3.091    1.450
 NOV           C16    C    CR6       0.000      3.664    1.976   -0.083
 NOV           C20    C    CH2       0.000      4.702    1.704   -1.140
 NOV           H201   H    H         0.000      4.618    0.667   -1.473
 NOV           H202   H    H         0.000      5.697    1.872   -0.724
 NOV           C21    C    C1        0.000      4.481    2.627   -2.310
 NOV           H21    H    H         0.000      4.572    3.692   -2.180
 NOV           C22    C    C         0.000      4.179    2.135   -3.486
 NOV           C25    C    CH3       0.000      3.894    0.664   -3.636
 NOV           H253   H    H         0.000      2.948    0.532   -4.096
 NOV           H252   H    H         0.000      4.643    0.218   -4.238
 NOV           H251   H    H         0.000      3.889    0.204   -2.682
 NOV           C24    C    CH3       0.000      4.117    3.041   -4.689
 NOV           H243   H    H         0.000      3.385    3.790   -4.531
 NOV           H242   H    H         0.000      5.061    3.498   -4.839
 NOV           H241   H    H         0.000      3.860    2.474   -5.547
 NOV           C15    C    CR16      0.000      2.470    1.292   -0.096
 NOV           H15    H    H         0.000      2.276    0.555   -0.865
 NOV           N2     N    NH1       0.000     -0.702    1.067    1.815
 NOV           HN2    H    H         0.000     -0.550    1.803    2.490
 NOV           C7     C    CR6       0.000     -1.879    0.301    1.866
 NOV           C6     C    CR6       0.000     -1.807   -1.099    2.002
 NOV           O11    O    O        -0.500     -0.685   -1.647    2.077
 NOV           O10    O    O2       -0.500     -2.836   -1.808    2.051
 NOV           C5     C    CR66      0.000     -4.149   -1.327    1.977
 NOV           C4     C    CR6       0.000     -5.272   -2.138    2.038
 NOV           C2     C    CH3       0.000     -5.119   -3.629    2.191
 NOV           H23    H    H         0.000     -5.935   -4.117    1.723
 NOV           H22    H    H         0.000     -4.214   -3.940    1.737
 NOV           H21A   H    H         0.000     -5.102   -3.879    3.220
 NOV           C8     C    CR6       0.000     -3.113    0.913    1.781
 NOV           O9     O    OH1       0.000     -3.218    2.258    1.649
 NOV           HO9    H    H         0.000     -2.336    2.640    1.548
 NOV           C9     C    CR66      0.000     -4.308    0.063    1.839
 NOV           C10    C    CR16      0.000     -5.590    0.617    1.760
 NOV           H10    H    H         0.000     -5.713    1.687    1.654
 NOV           C11    C    CR16      0.000     -6.686   -0.196    1.816
 NOV           H11    H    H         0.000     -7.678    0.233    1.755
 NOV           C3     C    CR6       0.000     -6.534   -1.573    1.952
 NOV           O8     O    O2        0.000     -7.633   -2.370    2.006
 NOV           C30    C    CH1       0.000     -8.769   -1.517    1.852
 NOV           H30    H    H         0.000     -8.608   -0.844    0.998
 NOV           C29    C    CH1       0.000    -10.015   -2.369    1.602
 NOV           H29    H    H         0.000    -10.191   -3.027    2.465
 NOV           O6     O    OH1       0.000     -9.825   -3.162    0.428
 NOV           HO6    H    H         0.000     -9.063   -3.744    0.552
 NOV           C28    C    CH1       0.000    -11.222   -1.446    1.406
 NOV           H28    H    H         0.000    -12.140   -2.046    1.341
 NOV           O5     O    O2        0.000    -11.056   -0.674    0.188
 NOV           C12    C    C         0.000    -11.537   -1.147   -0.978
 NOV           O4     O    O         0.000    -12.109   -2.218   -1.010
 NOV           N1     N    NH2       0.000    -11.384   -0.431   -2.110
 NOV           HN12   H    H         0.000    -10.908    0.463   -2.089
 NOV           HN11   H    H         0.000    -11.743   -0.782   -2.990
 NOV           O7     O    O2        0.000     -8.944   -0.745    3.038
 NOV           C31    C    CT        0.000     -9.968    0.216    2.783
 NOV           C26    C    CH3       0.000    -10.057    1.190    3.959
 NOV           H263   H    H         0.000    -10.817    1.904    3.771
 NOV           H262   H    H         0.000    -10.287    0.656    4.844
 NOV           H261   H    H         0.000     -9.129    1.687    4.078
 NOV           C23    C    CH3       0.000     -9.632    0.991    1.508
 NOV           H233   H    H         0.000    -10.414    1.672    1.291
 NOV           H232   H    H         0.000     -8.728    1.525    1.646
 NOV           H231   H    H         0.000     -9.522    0.313    0.701
 NOV           C27    C    CH1       0.000    -11.311   -0.497    2.606
 NOV           H27    H    H         0.000    -12.101    0.246    2.429
 NOV           O1     O    O2        0.000    -11.614   -1.245    3.785
 NOV           C1     C    CH3       0.000    -13.038   -1.286    3.893
 NOV           H13    H    H         0.000    -13.312   -1.833    4.758
 NOV           H12    H    H         0.000    -13.416   -0.299    3.966
 NOV           H11A   H    H         0.000    -13.445   -1.757    3.036
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
 NOV      O2     n/a    C13    START
 NOV      C13    O2     N2     .
 NOV      C14    C13    C19    .
 NOV      C19    C14    C18    .
 NOV      H19    C19    .      .
 NOV      C18    C19    C17    .
 NOV      H18    C18    .      .
 NOV      C17    C18    C16    .
 NOV      O3     C17    HO3    .
 NOV      HO3    O3     .      .
 NOV      C16    C17    C15    .
 NOV      C20    C16    C21    .
 NOV      H201   C20    .      .
 NOV      H202   C20    .      .
 NOV      C21    C20    C22    .
 NOV      H21    C21    .      .
 NOV      C22    C21    C24    .
 NOV      C25    C22    H251   .
 NOV      H253   C25    .      .
 NOV      H252   C25    .      .
 NOV      H251   C25    .      .
 NOV      C24    C22    H241   .
 NOV      H243   C24    .      .
 NOV      H242   C24    .      .
 NOV      H241   C24    .      .
 NOV      C15    C16    H15    .
 NOV      H15    C15    .      .
 NOV      N2     C13    C7     .
 NOV      HN2    N2     .      .
 NOV      C7     N2     C8     .
 NOV      C6     C7     O10    .
 NOV      O11    C6     .      .
 NOV      O10    C6     C5     .
 NOV      C5     O10    C4     .
 NOV      C4     C5     C2     .
 NOV      C2     C4     H21A   .
 NOV      H23    C2     .      .
 NOV      H22    C2     .      .
 NOV      H21A   C2     .      .
 NOV      C8     C7     C9     .
 NOV      O9     C8     HO9    .
 NOV      HO9    O9     .      .
 NOV      C9     C8     C10    .
 NOV      C10    C9     C11    .
 NOV      H10    C10    .      .
 NOV      C11    C10    C3     .
 NOV      H11    C11    .      .
 NOV      C3     C11    O8     .
 NOV      O8     C3     C30    .
 NOV      C30    O8     O7     .
 NOV      H30    C30    .      .
 NOV      C29    C30    C28    .
 NOV      H29    C29    .      .
 NOV      O6     C29    HO6    .
 NOV      HO6    O6     .      .
 NOV      C28    C29    O5     .
 NOV      H28    C28    .      .
 NOV      O5     C28    C12    .
 NOV      C12    O5     N1     .
 NOV      O4     C12    .      .
 NOV      N1     C12    HN11   .
 NOV      HN12   N1     .      .
 NOV      HN11   N1     .      .
 NOV      O7     C30    C31    .
 NOV      C31    O7     C27    .
 NOV      C26    C31    H261   .
 NOV      H263   C26    .      .
 NOV      H262   C26    .      .
 NOV      H261   C26    .      .
 NOV      C23    C31    H231   .
 NOV      H233   C23    .      .
 NOV      H232   C23    .      .
 NOV      H231   C23    .      .
 NOV      C27    C31    O1     .
 NOV      H27    C27    .      .
 NOV      O1     C27    C1     .
 NOV      C1     O1     H11A   .
 NOV      H13    C1     .      .
 NOV      H12    C1     .      .
 NOV      H11A   C1     .      END
 NOV      C27    C28    .    ADD
 NOV      C3     C4     .    ADD
 NOV      C5     C9     .    ADD
 NOV      C14    C15    .    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
 NOV      C1     O1        single      1.426    0.020
 NOV      H11A   C1        single      1.059    0.020
 NOV      H12    C1        single      1.059    0.020
 NOV      H13    C1        single      1.059    0.020
 NOV      O1     C27       single      1.426    0.020
 NOV      N1     C12       single      1.332    0.020
 NOV      HN11   N1        single      1.010    0.020
 NOV      HN12   N1        single      1.010    0.020
 NOV      O4     C12       double      1.220    0.020
 NOV      C12    O5        single      1.454    0.020
 NOV      O5     C28       single      1.426    0.020
 NOV      C27    C28       single      1.524    0.020
 NOV      C27    C31       single      1.524    0.020
 NOV      H27    C27       single      1.099    0.020
 NOV      C28    C29       single      1.524    0.020
 NOV      H28    C28       single      1.099    0.020
 NOV      O6     C29       single      1.432    0.020
 NOV      C29    C30       single      1.524    0.020
 NOV      H29    C29       single      1.099    0.020
 NOV      HO6    O6        single      0.967    0.020
 NOV      O7     C30       single      1.426    0.020
 NOV      C30    O8        single      1.426    0.020
 NOV      H30    C30       single      1.099    0.020
 NOV      C31    O7        single      1.426    0.020
 NOV      C23    C31       single      1.524    0.020
 NOV      C26    C31       single      1.524    0.020
 NOV      H231   C23       single      1.059    0.020
 NOV      H232   C23       single      1.059    0.020
 NOV      H233   C23       single      1.059    0.020
 NOV      H261   C26       single      1.059    0.020
 NOV      H262   C26       single      1.059    0.020
 NOV      H263   C26       single      1.059    0.020
 NOV      O8     C3        single      1.370    0.020
 NOV      C3     C4        double      1.487    0.020
 NOV      C3     C11       single      1.390    0.020
 NOV      C2     C4        single      1.506    0.020
 NOV      C4     C5        single      1.490    0.020
 NOV      H21A   C2        single      1.059    0.020
 NOV      H22    C2        single      1.059    0.020
 NOV      H23    C2        single      1.059    0.020
 NOV      C5     C9        double      1.490    0.020
 NOV      C5     O10       single      1.370    0.020
 NOV      C10    C9        single      1.390    0.020
 NOV      C9     C8        single      1.490    0.020
 NOV      C11    C10       double      1.390    0.020
 NOV      H10    C10       single      1.083    0.020
 NOV      H11    C11       single      1.083    0.020
 NOV      O10    C6        deloc       1.370    0.020
 NOV      O11    C6        deloc       1.250    0.020
 NOV      C6     C7        single      1.487    0.020
 NOV      C8     C7        double      1.487    0.020
 NOV      C7     N2        single      1.350    0.020
 NOV      O9     C8        single      1.362    0.020
 NOV      HO9    O9        single      0.967    0.020
 NOV      N2     C13       single      1.330    0.020
 NOV      HN2    N2        single      1.010    0.020
 NOV      C13    O2        double      1.220    0.020
 NOV      C14    C13       single      1.500    0.020
 NOV      C14    C15       double      1.390    0.020
 NOV      C19    C14       single      1.390    0.020
 NOV      C15    C16       single      1.390    0.020
 NOV      H15    C15       single      1.083    0.020
 NOV      C16    C17       double      1.487    0.020
 NOV      C20    C16       single      1.511    0.020
 NOV      O3     C17       single      1.362    0.020
 NOV      C17    C18       single      1.390    0.020
 NOV      HO3    O3        single      0.967    0.020
 NOV      C18    C19       double      1.390    0.020
 NOV      H18    C18       single      1.083    0.020
 NOV      H19    C19       single      1.083    0.020
 NOV      C21    C20       single      1.510    0.020
 NOV      H201   C20       single      1.092    0.020
 NOV      H202   C20       single      1.092    0.020
 NOV      C22    C21       double      1.340    0.020
 NOV      H21    C21       single      1.077    0.020
 NOV      C24    C22       single      1.500    0.020
 NOV      C25    C22       single      1.500    0.020
 NOV      H241   C24       single      1.059    0.020
 NOV      H242   C24       single      1.059    0.020
 NOV      H243   C24       single      1.059    0.020
 NOV      H251   C25       single      1.059    0.020
 NOV      H252   C25       single      1.059    0.020
 NOV      H253   C25       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
 NOV      O2     C13    C14     120.500    3.000
 NOV      O2     C13    N2      123.000    3.000
 NOV      C14    C13    N2      120.000    3.000
 NOV      C13    C14    C19     120.000    3.000
 NOV      C13    C14    C15     120.000    3.000
 NOV      C19    C14    C15     120.000    3.000
 NOV      C14    C19    H19     120.000    3.000
 NOV      C14    C19    C18     120.000    3.000
 NOV      H19    C19    C18     120.000    3.000
 NOV      C19    C18    H18     120.000    3.000
 NOV      C19    C18    C17     120.000    3.000
 NOV      H18    C18    C17     120.000    3.000
 NOV      C18    C17    O3      120.000    3.000
 NOV      C18    C17    C16     120.000    3.000
 NOV      O3     C17    C16     120.000    3.000
 NOV      C17    O3     HO3     109.470    3.000
 NOV      C17    C16    C20     120.000    3.000
 NOV      C17    C16    C15     120.000    3.000
 NOV      C20    C16    C15     120.000    3.000
 NOV      C16    C20    H201    109.470    3.000
 NOV      C16    C20    H202    109.470    3.000
 NOV      C16    C20    C21     109.470    3.000
 NOV      H201   C20    H202    107.900    3.000
 NOV      H201   C20    C21     109.470    3.000
 NOV      H202   C20    C21     109.470    3.000
 NOV      C20    C21    H21     120.000    3.000
 NOV      C20    C21    C22     120.500    3.000
 NOV      H21    C21    C22     120.000    3.000
 NOV      C21    C22    C25     120.000    3.000
 NOV      C21    C22    C24     120.000    3.000
 NOV      C25    C22    C24     120.000    3.000
 NOV      C22    C25    H253    109.470    3.000
 NOV      C22    C25    H252    109.470    3.000
 NOV      C22    C25    H251    109.470    3.000
 NOV      H253   C25    H252    109.470    3.000
 NOV      H253   C25    H251    109.470    3.000
 NOV      H252   C25    H251    109.470    3.000
 NOV      C22    C24    H243    109.470    3.000
 NOV      C22    C24    H242    109.470    3.000
 NOV      C22    C24    H241    109.470    3.000
 NOV      H243   C24    H242    109.470    3.000
 NOV      H243   C24    H241    109.470    3.000
 NOV      H242   C24    H241    109.470    3.000
 NOV      C16    C15    H15     120.000    3.000
 NOV      C16    C15    C14     120.000    3.000
 NOV      H15    C15    C14     120.000    3.000
 NOV      C13    N2     HN2     120.000    3.000
 NOV      C13    N2     C7      120.000    3.000
 NOV      HN2    N2     C7      120.000    3.000
 NOV      N2     C7     C6      120.000    3.000
 NOV      N2     C7     C8      120.000    3.000
 NOV      C6     C7     C8      120.000    3.000
 NOV      C7     C6     O11     120.000    3.000
 NOV      C7     C6     O10     120.000    3.000
 NOV      O11    C6     O10     120.000    3.000
 NOV      C6     O10    C5      120.000    3.000
 NOV      O10    C5     C4      120.000    3.000
 NOV      O10    C5     C9      120.000    3.000
 NOV      C4     C5     C9      120.000    3.000
 NOV      C5     C4     C2      120.000    3.000
 NOV      C5     C4     C3      120.000    3.000
 NOV      C2     C4     C3      120.000    3.000
 NOV      C4     C2     H23     109.470    3.000
 NOV      C4     C2     H22     109.470    3.000
 NOV      C4     C2     H21A    109.470    3.000
 NOV      H23    C2     H22     109.470    3.000
 NOV      H23    C2     H21A    109.470    3.000
 NOV      H22    C2     H21A    109.470    3.000
 NOV      C7     C8     O9      120.000    3.000
 NOV      C7     C8     C9      120.000    3.000
 NOV      O9     C8     C9      120.000    3.000
 NOV      C8     O9     HO9     109.470    3.000
 NOV      C8     C9     C10     120.000    3.000
 NOV      C8     C9     C5      120.000    3.000
 NOV      C10    C9     C5      120.000    3.000
 NOV      C9     C10    H10     120.000    3.000
 NOV      C9     C10    C11     120.000    3.000
 NOV      H10    C10    C11     120.000    3.000
 NOV      C10    C11    H11     120.000    3.000
 NOV      C10    C11    C3      120.000    3.000
 NOV      H11    C11    C3      120.000    3.000
 NOV      C11    C3     O8      120.000    3.000
 NOV      C11    C3     C4      120.000    3.000
 NOV      O8     C3     C4      120.000    3.000
 NOV      C3     O8     C30     120.000    3.000
 NOV      O8     C30    H30     109.470    3.000
 NOV      O8     C30    C29     109.470    3.000
 NOV      O8     C30    O7      109.470    3.000
 NOV      H30    C30    C29     108.340    3.000
 NOV      H30    C30    O7      109.470    3.000
 NOV      C29    C30    O7      109.470    3.000
 NOV      C30    C29    H29     108.340    3.000
 NOV      C30    C29    O6      109.470    3.000
 NOV      C30    C29    C28     111.000    3.000
 NOV      H29    C29    O6      109.470    3.000
 NOV      H29    C29    C28     108.340    3.000
 NOV      O6     C29    C28     109.470    3.000
 NOV      C29    O6     HO6     109.470    3.000
 NOV      C29    C28    H28     108.340    3.000
 NOV      C29    C28    O5      109.470    3.000
 NOV      C29    C28    C27     111.000    3.000
 NOV      H28    C28    O5      109.470    3.000
 NOV      H28    C28    C27     108.340    3.000
 NOV      O5     C28    C27     109.470    3.000
 NOV      C28    O5     C12     111.800    3.000
 NOV      O5     C12    O4      119.000    3.000
 NOV      O5     C12    N1      120.000    3.000
 NOV      O4     C12    N1      123.000    3.000
 NOV      C12    N1     HN12    120.000    3.000
 NOV      C12    N1     HN11    120.000    3.000
 NOV      HN12   N1     HN11    120.000    3.000
 NOV      C30    O7     C31     111.800    3.000
 NOV      O7     C31    C26     109.470    3.000
 NOV      O7     C31    C23     109.470    3.000
 NOV      O7     C31    C27     109.470    3.000
 NOV      C26    C31    C23     111.000    3.000
 NOV      C26    C31    C27     111.000    3.000
 NOV      C23    C31    C27     111.000    3.000
 NOV      C31    C26    H263    109.470    3.000
 NOV      C31    C26    H262    109.470    3.000
 NOV      C31    C26    H261    109.470    3.000
 NOV      H263   C26    H262    109.470    3.000
 NOV      H263   C26    H261    109.470    3.000
 NOV      H262   C26    H261    109.470    3.000
 NOV      C31    C23    H233    109.470    3.000
 NOV      C31    C23    H232    109.470    3.000
 NOV      C31    C23    H231    109.470    3.000
 NOV      H233   C23    H232    109.470    3.000
 NOV      H233   C23    H231    109.470    3.000
 NOV      H232   C23    H231    109.470    3.000
 NOV      C31    C27    H27     108.340    3.000
 NOV      C31    C27    O1      109.470    3.000
 NOV      C31    C27    C28     111.000    3.000
 NOV      H27    C27    O1      109.470    3.000
 NOV      H27    C27    C28     108.340    3.000
 NOV      O1     C27    C28     109.470    3.000
 NOV      C27    O1     C1      111.800    3.000
 NOV      O1     C1     H13     109.470    3.000
 NOV      O1     C1     H12     109.470    3.000
 NOV      O1     C1     H11A    109.470    3.000
 NOV      H13    C1     H12     109.470    3.000
 NOV      H13    C1     H11A    109.470    3.000
 NOV      H12    C1     H11A    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
 NOV      var_1    O2     C13    C14    C19      179.974   20.000   1
 NOV      CONST_1  C13    C14    C15    C16      180.000    0.000   0
 NOV      CONST_2  C13    C14    C19    C18      180.000    0.000   0
 NOV      CONST_3  C14    C19    C18    C17        0.000    0.000   0
 NOV      CONST_4  C19    C18    C17    C16        0.000    0.000   0
 NOV      var_2    C18    C17    O3     HO3       90.031   20.000   1
 NOV      CONST_5  C18    C17    C16    C15        0.000    0.000   0
 NOV      var_3    C17    C16    C20    C21      -90.084   20.000   2
 NOV      var_4    C16    C20    C21    C22     -117.127   20.000   1
 NOV      CONST_6  C20    C21    C22    C24     -172.885    0.000   0
 NOV      var_5    C21    C22    C25    H251       5.537   20.000   1
 NOV      var_6    C21    C22    C24    H241     179.985   20.000   1
 NOV      CONST_7  C17    C16    C15    C14        0.000    0.000   0
 NOV      CONST_8  O2     C13    N2     C7         0.000    0.000   0
 NOV      var_7    C13    N2     C7     C8      -122.274   20.000   1
 NOV      CONST_9  N2     C7     C6     O10      180.000    0.000   0
 NOV      CONST_10 C7     C6     O10    C5         0.000    0.000   0
 NOV      CONST_11 C6     O10    C5     C4       180.000    0.000   0
 NOV      CONST_12 O10    C5     C9     C8         0.000    0.000   0
 NOV      CONST_13 O10    C5     C4     C2         0.000    0.000   0
 NOV      var_8    C5     C4     C2     H21A      90.063   20.000   1
 NOV      CONST_14 N2     C7     C8     C9       180.000    0.000   0
 NOV      var_9    C7     C8     O9     HO9        5.133   20.000   1
 NOV      CONST_15 C7     C8     C9     C10      180.000    0.000   0
 NOV      CONST_16 C8     C9     C10    C11      180.000    0.000   0
 NOV      CONST_17 C9     C10    C11    C3         0.000    0.000   0
 NOV      CONST_18 C10    C11    C3     O8       180.000    0.000   0
 NOV      CONST_19 C11    C3     C4     C5         0.000    0.000   0
 NOV      var_10   C11    C3     O8     C30        2.029   20.000   1
 NOV      var_11   C3     O8     C30    O7       -71.908   20.000   1
 NOV      var_12   O8     C30    C29    C28      180.000   20.000   3
 NOV      var_13   C30    C29    O6     HO6       60.412   20.000   1
 NOV      var_14   C30    C29    C28    O5        60.000   20.000   3
 NOV      var_15   C29    C28    O5     C12       90.821   20.000   1
 NOV      var_16   C28    O5     C12    N1       179.964   20.000   1
 NOV      CONST_20 O5     C12    N1     HN11     180.000    0.000   0
 NOV      var_17   O8     C30    O7     C31      180.000   20.000   1
 NOV      var_18   C30    O7     C31    C27       60.000   20.000   1
 NOV      var_19   O7     C31    C26    H261      60.022   20.000   1
 NOV      var_20   O7     C31    C23    H231      57.302   20.000   1
 NOV      var_21   O7     C31    C27    O1        60.000   20.000   1
 NOV      var_22   C31    C27    C28    C29       60.000   20.000   3
 NOV      var_23   C31    C27    O1     C1       150.151   20.000   1
 NOV      var_24   C27    O1     C1     H11A      60.074   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
 NOV      chir_01  C27    O1     C28    C31       positiv
 NOV      chir_02  C28    O5     C27    C29       positiv
 NOV      chir_03  C29    C28    O6     C30       negativ
 NOV      chir_04  C30    C29    O7     O8        negativ
 NOV      chir_05  C31    C27    O7     C23       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
 NOV      plan-1    N1        0.020
 NOV      plan-1    C12       0.020
 NOV      plan-1    HN11      0.020
 NOV      plan-1    HN12      0.020
 NOV      plan-2    C12       0.020
 NOV      plan-2    N1        0.020
 NOV      plan-2    O4        0.020
 NOV      plan-2    O5        0.020
 NOV      plan-2    HN12      0.020
 NOV      plan-2    HN11      0.020
 NOV      plan-3    C3        0.020
 NOV      plan-3    O8        0.020
 NOV      plan-3    C4        0.020
 NOV      plan-3    C11       0.020
 NOV      plan-3    C10       0.020
 NOV      plan-3    C2        0.020
 NOV      plan-3    C5        0.020
 NOV      plan-3    C9        0.020
 NOV      plan-3    O10       0.020
 NOV      plan-3    C6        0.020
 NOV      plan-3    C7        0.020
 NOV      plan-3    C8        0.020
 NOV      plan-3    H10       0.020
 NOV      plan-3    H11       0.020
 NOV      plan-3    O11       0.020
 NOV      plan-3    N2        0.020
 NOV      plan-3    O9        0.020
 NOV      plan-3    HN2       0.020
 NOV      plan-4    N2        0.020
 NOV      plan-4    C7        0.020
 NOV      plan-4    C13       0.020
 NOV      plan-4    HN2       0.020
 NOV      plan-5    C13       0.020
 NOV      plan-5    N2        0.020
 NOV      plan-5    O2        0.020
 NOV      plan-5    C14       0.020
 NOV      plan-5    HN2       0.020
 NOV      plan-6    C14       0.020
 NOV      plan-6    C13       0.020
 NOV      plan-6    C15       0.020
 NOV      plan-6    C19       0.020
 NOV      plan-6    C16       0.020
 NOV      plan-6    C17       0.020
 NOV      plan-6    C18       0.020
 NOV      plan-6    H15       0.020
 NOV      plan-6    C20       0.020
 NOV      plan-6    O3        0.020
 NOV      plan-6    H18       0.020
 NOV      plan-6    H19       0.020
 NOV      plan-7    C21       0.020
 NOV      plan-7    C20       0.020
 NOV      plan-7    C22       0.020
 NOV      plan-7    H21       0.020
 NOV      plan-7    C24       0.020
 NOV      plan-7    C25       0.020
# ------------------------------------------------------