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
DDH      DDH '[7,12-DEACETYL-3,8,13,17-TETRAMETHYL' non-polymer        75  45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDH
#
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
 DDH           O2D    O    OC       -0.500      0.000    0.000    0.000
 DDH           CGD    C    C         0.000      0.946   -0.230   -0.786
 DDH           O1D    O    OC       -0.500      1.119   -1.112   -1.656
 DDH           CBD    C    CH2       0.000      2.116    0.717   -0.729
 DDH           HBD1   H    H         0.000      2.067    1.318   -1.639
 DDH           HBD2   H    H         0.000      3.013    0.094   -0.753
 DDH           CAD    C    CH2       0.000      2.165    1.635    0.489
 DDH           HAD1   H    H         0.000      2.172    1.025    1.394
 DDH           HAD2   H    H         0.000      1.278    2.273    0.488
 DDH           C3D    C    CR5       0.000      3.433    2.516    0.450
 DDH           C4D    C    CR5       0.000      4.692    2.080    1.038
 DDH           CHA    C    C1        0.000      4.963    0.855    1.607
 DDH           HHA    H    H         0.000      4.182    0.116    1.680
 DDH           C2D    C    CR5       0.000      3.583    3.789    0.060
 DDH           CMD    C    CH3       0.000      2.507    4.793   -0.394
 DDH           HMD3   H    H         0.000      2.927    5.487   -1.079
 DDH           HMD2   H    H         0.000      1.710    4.276   -0.869
 DDH           HMD1   H    H         0.000      2.127    5.320    0.445
 DDH           C1D    C    CR5       0.000      4.944    4.192    0.432
 DDH           ND     N    NT        0.000      5.623    3.076    0.867
 DDH           CHD    C    C1        0.000      5.498    5.428    0.179
 DDH           HHD    H    H         0.000      4.966    6.107   -0.465
 DDH           C4C    C    CR5       0.000      6.713    5.839    0.718
 DDH           NC     N    NR5       0.000      7.527    5.064    1.533
 DDH           FE     FE   FE        0.000      7.323    3.180    2.025
 DDH           C3C    C    CR5       0.000      7.400    7.090    0.423
 DDH           CAC    C    C         0.000      6.842    8.159   -0.521
 DDH           CBC    C    CH3       0.000      7.204    9.452   -0.480
 DDH           HBC3   H    H         0.000      6.750    9.933   -1.292
 DDH           HBC2   H    H         0.000      6.868    9.846    0.431
 DDH           HBC1   H    H         0.000      8.248    9.491   -0.550
 DDH           OCC    O    O         0.000      6.224    7.724   -1.469
 DDH           C2C    C    CR5       0.000      8.498    7.141    1.146
 DDH           CMC    C    CH3       0.000      9.449    8.358    1.189
 DDH           HMC3   H    H         0.000      9.219    9.026    0.396
 DDH           HMC2   H    H         0.000      9.340    8.870    2.114
 DDH           HMC1   H    H         0.000     10.456    8.035    1.089
 DDH           C1C    C    CR5       0.000      8.664    5.845    1.769
 DDH           CHC    C    C1        0.000      9.743    5.504    2.548
 DDH           HHC    H    H         0.000     10.527    6.233    2.671
 DDH           C4B    C    CR5       0.000      9.887    4.297    3.178
 DDH           NB     N    NR5       0.000      9.135    3.154    2.961
 DDH           C3B    C    CR5       0.000     11.160    3.904    3.770
 DDH           CAB    C    C         0.000     12.205    4.915    4.255
 DDH           CBB    C    C2        0.000     12.941    4.609    5.338
 DDH           HBB2   H    H         0.000     13.781    5.229    5.624
 DDH           HBB1   H    H         0.000     12.702    3.740    5.937
 DDH           OCB    O    OH1       0.000     12.591    5.802    3.491
 DDH           HOCB   H    H         0.000     12.408    6.649    3.902
 DDH           C2B    C    CR5       0.000     11.063    2.611    4.085
 DDH           CMB    C    CH3       0.000     12.120    1.713    4.727
 DDH           HMB3   H    H         0.000     12.880    2.310    5.163
 DDH           HMB2   H    H         0.000     11.672    1.114    5.479
 DDH           HMB1   H    H         0.000     12.551    1.084    3.990
 DDH           C1B    C    CR5       0.000      9.797    2.130    3.567
 DDH           CHB    C    C1        0.000      9.487    0.789    3.538
 DDH           HHB    H    H         0.000     10.187    0.007    3.780
 DDH           C4A    C    CR5       0.000      8.178    0.558    3.165
 DDH           NA     N    NR5       0.000      7.316    1.384    2.439
 DDH           C3A    C    CR5       0.000      7.692   -0.790    3.120
 DDH           CMA    C    CH3       0.000      8.317   -1.962    3.906
 DDH           HMA3   H    H         0.000      9.133   -1.612    4.489
 DDH           HMA2   H    H         0.000      7.591   -2.394    4.549
 DDH           HMA1   H    H         0.000      8.667   -2.703    3.231
 DDH           C2A    C    CR5       0.000      6.521   -0.791    2.468
 DDH           C1A    C    CR5       0.000      6.223    0.565    2.085
 DDH           CAA    C    CH2       0.000      5.446   -1.896    2.386
 DDH           HAA1   H    H         0.000      4.474   -1.403    2.312
 DDH           HAA2   H    H         0.000      5.493   -2.468    3.315
 DDH           CBA    C    CH2       0.000      5.635   -2.844    1.188
 DDH           HBA1   H    H         0.000      6.645   -3.246    1.288
 DDH           HBA2   H    H         0.000      5.582   -2.210    0.301
 DDH           CGA    C    C         0.000      4.642   -3.991    1.054
 DDH           O1A    O    OC       -0.500      4.801   -5.026    1.737
 DDH           O2A    O    OC       -0.500      3.758   -3.903    0.173
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
 DDH      O2D    n/a    CGD    START
 DDH      CGD    O2D    CBD    .
 DDH      O1D    CGD    .      .
 DDH      CBD    CGD    CAD    .
 DDH      HBD1   CBD    .      .
 DDH      HBD2   CBD    .      .
 DDH      CAD    CBD    C3D    .
 DDH      HAD1   CAD    .      .
 DDH      HAD2   CAD    .      .
 DDH      C3D    CAD    C2D    .
 DDH      C4D    C3D    CHA    .
 DDH      CHA    C4D    HHA    .
 DDH      HHA    CHA    .      .
 DDH      C2D    C3D    C1D    .
 DDH      CMD    C2D    HMD1   .
 DDH      HMD3   CMD    .      .
 DDH      HMD2   CMD    .      .
 DDH      HMD1   CMD    .      .
 DDH      C1D    C2D    CHD    .
 DDH      ND     C1D    .      .
 DDH      CHD    C1D    C4C    .
 DDH      HHD    CHD    .      .
 DDH      C4C    CHD    C3C    .
 DDH      NC     C4C    FE     .
 DDH      FE     NC     .      .
 DDH      C3C    C4C    C2C    .
 DDH      CAC    C3C    OCC    .
 DDH      CBC    CAC    HBC1   .
 DDH      HBC3   CBC    .      .
 DDH      HBC2   CBC    .      .
 DDH      HBC1   CBC    .      .
 DDH      OCC    CAC    .      .
 DDH      C2C    C3C    C1C    .
 DDH      CMC    C2C    HMC1   .
 DDH      HMC3   CMC    .      .
 DDH      HMC2   CMC    .      .
 DDH      HMC1   CMC    .      .
 DDH      C1C    C2C    CHC    .
 DDH      CHC    C1C    C4B    .
 DDH      HHC    CHC    .      .
 DDH      C4B    CHC    C3B    .
 DDH      NB     C4B    .      .
 DDH      C3B    C4B    C2B    .
 DDH      CAB    C3B    OCB    .
 DDH      CBB    CAB    HBB1   .
 DDH      HBB2   CBB    .      .
 DDH      HBB1   CBB    .      .
 DDH      OCB    CAB    HOCB   .
 DDH      HOCB   OCB    .      .
 DDH      C2B    C3B    C1B    .
 DDH      CMB    C2B    HMB1   .
 DDH      HMB3   CMB    .      .
 DDH      HMB2   CMB    .      .
 DDH      HMB1   CMB    .      .
 DDH      C1B    C2B    CHB    .
 DDH      CHB    C1B    C4A    .
 DDH      HHB    CHB    .      .
 DDH      C4A    CHB    C3A    .
 DDH      NA     C4A    .      .
 DDH      C3A    C4A    C2A    .
 DDH      CMA    C3A    HMA1   .
 DDH      HMA3   CMA    .      .
 DDH      HMA2   CMA    .      .
 DDH      HMA1   CMA    .      .
 DDH      C2A    C3A    CAA    .
 DDH      C1A    C2A    .      .
 DDH      CAA    C2A    CBA    .
 DDH      HAA1   CAA    .      .
 DDH      HAA2   CAA    .      .
 DDH      CBA    CAA    CGA    .
 DDH      HBA1   CBA    .      .
 DDH      HBA2   CBA    .      .
 DDH      CGA    CBA    O2A    .
 DDH      O1A    CGA    .      .
 DDH      O2A    CGA    .      END
 DDH      FE     NA     .    ADD
 DDH      FE     NB     .    ADD
 DDH      FE     ND     .    ADD
 DDH      NA     C1A    .    ADD
 DDH      NB     C1B    .    ADD
 DDH      NC     C1C    .    ADD
 DDH      ND     C4D    .    ADD
 DDH      C1A    CHA    .    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
 DDH      FE     NA        single      2.090    0.020
 DDH      FE     NB        single      2.090    0.020
 DDH      FE     NC        single      2.090    0.020
 DDH      FE     ND        single      1.945    0.020
 DDH      NA     C1A       single      1.337    0.020
 DDH      NA     C4A       single      1.337    0.020
 DDH      NB     C1B       double      1.337    0.020
 DDH      NB     C4B       single      1.337    0.020
 DDH      NC     C1C       single      1.337    0.020
 DDH      NC     C4C       single      1.337    0.020
 DDH      ND     C4D       double      1.455    0.020
 DDH      ND     C1D       single      1.455    0.020
 DDH      C1A    CHA       double      1.483    0.020
 DDH      C1A    C2A       single      1.490    0.020
 DDH      CHA    C4D       single      1.483    0.020
 DDH      HHA    CHA       single      1.077    0.020
 DDH      C4D    C3D       single      1.490    0.020
 DDH      CHB    C1B       single      1.483    0.020
 DDH      C1B    C2B       single      1.490    0.020
 DDH      C4A    CHB       double      1.483    0.020
 DDH      HHB    CHB       single      1.077    0.020
 DDH      C3A    C4A       single      1.490    0.020
 DDH      CHC    C1C       single      1.483    0.020
 DDH      C1C    C2C       double      1.490    0.020
 DDH      C4B    CHC       double      1.483    0.020
 DDH      HHC    CHC       single      1.077    0.020
 DDH      C3B    C4B       single      1.490    0.020
 DDH      CHD    C1D       double      1.483    0.020
 DDH      C1D    C2D       single      1.490    0.020
 DDH      C4C    CHD       single      1.483    0.020
 DDH      HHD    CHD       single      1.077    0.020
 DDH      C3C    C4C       double      1.490    0.020
 DDH      CAA    C2A       single      1.510    0.020
 DDH      C2A    C3A       double      1.490    0.020
 DDH      CBA    CAA       single      1.524    0.020
 DDH      HAA1   CAA       single      1.092    0.020
 DDH      HAA2   CAA       single      1.092    0.020
 DDH      CMA    C3A       single      1.506    0.020
 DDH      HMA1   CMA       single      1.059    0.020
 DDH      HMA2   CMA       single      1.059    0.020
 DDH      HMA3   CMA       single      1.059    0.020
 DDH      CGA    CBA       single      1.510    0.020
 DDH      HBA1   CBA       single      1.092    0.020
 DDH      HBA2   CBA       single      1.092    0.020
 DDH      O1A    CGA       deloc       1.250    0.020
 DDH      O2A    CGA       deloc       1.250    0.020
 DDH      CMB    C2B       single      1.506    0.020
 DDH      C2B    C3B       double      1.490    0.020
 DDH      HMB1   CMB       single      1.059    0.020
 DDH      HMB2   CMB       single      1.059    0.020
 DDH      HMB3   CMB       single      1.059    0.020
 DDH      CAB    C3B       single      1.490    0.020
 DDH      OCB    CAB       single      1.330    0.020
 DDH      CBB    CAB       double      1.320    0.020
 DDH      HOCB   OCB       single      0.967    0.020
 DDH      HBB1   CBB       single      1.077    0.020
 DDH      HBB2   CBB       single      1.077    0.020
 DDH      CMC    C2C       single      1.506    0.020
 DDH      C2C    C3C       single      1.490    0.020
 DDH      HMC1   CMC       single      1.059    0.020
 DDH      HMC2   CMC       single      1.059    0.020
 DDH      HMC3   CMC       single      1.059    0.020
 DDH      CAC    C3C       single      1.490    0.020
 DDH      OCC    CAC       double      1.220    0.020
 DDH      CBC    CAC       single      1.500    0.020
 DDH      HBC1   CBC       single      1.059    0.020
 DDH      HBC2   CBC       single      1.059    0.020
 DDH      HBC3   CBC       single      1.059    0.020
 DDH      CMD    C2D       single      1.506    0.020
 DDH      C2D    C3D       double      1.490    0.020
 DDH      HMD1   CMD       single      1.059    0.020
 DDH      HMD2   CMD       single      1.059    0.020
 DDH      HMD3   CMD       single      1.059    0.020
 DDH      C3D    CAD       single      1.510    0.020
 DDH      CAD    CBD       single      1.524    0.020
 DDH      HAD1   CAD       single      1.092    0.020
 DDH      HAD2   CAD       single      1.092    0.020
 DDH      CBD    CGD       single      1.510    0.020
 DDH      HBD1   CBD       single      1.092    0.020
 DDH      HBD2   CBD       single      1.092    0.020
 DDH      O1D    CGD       deloc       1.250    0.020
 DDH      CGD    O2D       deloc       1.250    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
 DDH      O2D    CGD    O1D     123.000    3.000
 DDH      O2D    CGD    CBD     118.500    3.000
 DDH      O1D    CGD    CBD     118.500    3.000
 DDH      CGD    CBD    HBD1    109.470    3.000
 DDH      CGD    CBD    HBD2    109.470    3.000
 DDH      CGD    CBD    CAD     109.470    3.000
 DDH      HBD1   CBD    HBD2    107.900    3.000
 DDH      HBD1   CBD    CAD     109.470    3.000
 DDH      HBD2   CBD    CAD     109.470    3.000
 DDH      CBD    CAD    HAD1    109.470    3.000
 DDH      CBD    CAD    HAD2    109.470    3.000
 DDH      CBD    CAD    C3D     109.470    3.000
 DDH      HAD1   CAD    HAD2    107.900    3.000
 DDH      HAD1   CAD    C3D     109.470    3.000
 DDH      HAD2   CAD    C3D     109.470    3.000
 DDH      CAD    C3D    C4D     126.000    3.000
 DDH      CAD    C3D    C2D     126.000    3.000
 DDH      C4D    C3D    C2D     108.000    3.000
 DDH      C3D    C4D    CHA     117.000    3.000
 DDH      C3D    C4D    ND      108.000    3.000
 DDH      CHA    C4D    ND      108.000    3.000
 DDH      C4D    CHA    HHA     120.000    3.000
 DDH      C4D    CHA    C1A     120.000    3.000
 DDH      HHA    CHA    C1A     120.000    3.000
 DDH      C3D    C2D    CMD     126.000    3.000
 DDH      C3D    C2D    C1D     108.000    3.000
 DDH      CMD    C2D    C1D     126.000    3.000
 DDH      C2D    CMD    HMD3    109.470    3.000
 DDH      C2D    CMD    HMD2    109.470    3.000
 DDH      C2D    CMD    HMD1    109.470    3.000
 DDH      HMD3   CMD    HMD2    109.470    3.000
 DDH      HMD3   CMD    HMD1    109.470    3.000
 DDH      HMD2   CMD    HMD1    109.470    3.000
 DDH      C2D    C1D    ND      108.000    3.000
 DDH      C2D    C1D    CHD     117.000    3.000
 DDH      ND     C1D    CHD     108.000    3.000
 DDH      C1D    ND     FE      109.500    3.000
 DDH      C1D    ND     C4D     109.500    3.000
 DDH      FE     ND     C4D     109.500    3.000
 DDH      C1D    CHD    HHD     120.000    3.000
 DDH      C1D    CHD    C4C     120.000    3.000
 DDH      HHD    CHD    C4C     120.000    3.000
 DDH      CHD    C4C    NC      108.000    3.000
 DDH      CHD    C4C    C3C     117.000    3.000
 DDH      NC     C4C    C3C     108.000    3.000
 DDH      C4C    NC     FE      126.000    3.000
 DDH      C4C    NC     C1C     108.000    3.000
 DDH      FE     NC     C1C     126.000    3.000
 DDH      NC     FE     NA      180.000    3.000
 DDH      NC     FE     NB       90.000    3.000
 DDH      NC     FE     ND       90.000    3.000
 DDH      NA     FE     NB       90.000    3.000
 DDH      NA     FE     ND       90.000    3.000
 DDH      NB     FE     ND      180.000    3.000
 DDH      C4C    C3C    CAC     117.000    3.000
 DDH      C4C    C3C    C2C     108.000    3.000
 DDH      CAC    C3C    C2C     117.000    3.000
 DDH      C3C    CAC    CBC     116.500    3.000
 DDH      C3C    CAC    OCC     120.500    3.000
 DDH      CBC    CAC    OCC     123.000    3.000
 DDH      CAC    CBC    HBC3    109.470    3.000
 DDH      CAC    CBC    HBC2    109.470    3.000
 DDH      CAC    CBC    HBC1    109.470    3.000
 DDH      HBC3   CBC    HBC2    109.470    3.000
 DDH      HBC3   CBC    HBC1    109.470    3.000
 DDH      HBC2   CBC    HBC1    109.470    3.000
 DDH      C3C    C2C    CMC     126.000    3.000
 DDH      C3C    C2C    C1C     108.000    3.000
 DDH      CMC    C2C    C1C     126.000    3.000
 DDH      C2C    CMC    HMC3    109.470    3.000
 DDH      C2C    CMC    HMC2    109.470    3.000
 DDH      C2C    CMC    HMC1    109.470    3.000
 DDH      HMC3   CMC    HMC2    109.470    3.000
 DDH      HMC3   CMC    HMC1    109.470    3.000
 DDH      HMC2   CMC    HMC1    109.470    3.000
 DDH      C2C    C1C    CHC     117.000    3.000
 DDH      C2C    C1C    NC      108.000    3.000
 DDH      CHC    C1C    NC      108.000    3.000
 DDH      C1C    CHC    HHC     120.000    3.000
 DDH      C1C    CHC    C4B     120.000    3.000
 DDH      HHC    CHC    C4B     120.000    3.000
 DDH      CHC    C4B    NB      108.000    3.000
 DDH      CHC    C4B    C3B     117.000    3.000
 DDH      NB     C4B    C3B     108.000    3.000
 DDH      C4B    NB     FE      126.000    3.000
 DDH      C4B    NB     C1B     108.000    3.000
 DDH      FE     NB     C1B     126.000    3.000
 DDH      C4B    C3B    CAB     117.000    3.000
 DDH      C4B    C3B    C2B     108.000    3.000
 DDH      CAB    C3B    C2B     117.000    3.000
 DDH      C3B    CAB    CBB     120.000    3.000
 DDH      C3B    CAB    OCB     120.000    3.000
 DDH      CBB    CAB    OCB     120.000    3.000
 DDH      CAB    CBB    HBB2    120.000    3.000
 DDH      CAB    CBB    HBB1    120.000    3.000
 DDH      HBB2   CBB    HBB1    120.000    3.000
 DDH      CAB    OCB    HOCB    109.470    3.000
 DDH      C3B    C2B    CMB     126.000    3.000
 DDH      C3B    C2B    C1B     108.000    3.000
 DDH      CMB    C2B    C1B     126.000    3.000
 DDH      C2B    CMB    HMB3    109.470    3.000
 DDH      C2B    CMB    HMB2    109.470    3.000
 DDH      C2B    CMB    HMB1    109.470    3.000
 DDH      HMB3   CMB    HMB2    109.470    3.000
 DDH      HMB3   CMB    HMB1    109.470    3.000
 DDH      HMB2   CMB    HMB1    109.470    3.000
 DDH      C2B    C1B    CHB     117.000    3.000
 DDH      C2B    C1B    NB      108.000    3.000
 DDH      CHB    C1B    NB      108.000    3.000
 DDH      C1B    CHB    HHB     120.000    3.000
 DDH      C1B    CHB    C4A     120.000    3.000
 DDH      HHB    CHB    C4A     120.000    3.000
 DDH      CHB    C4A    NA      108.000    3.000
 DDH      CHB    C4A    C3A     117.000    3.000
 DDH      NA     C4A    C3A     108.000    3.000
 DDH      C4A    NA     FE      126.000    3.000
 DDH      C4A    NA     C1A     108.000    3.000
 DDH      FE     NA     C1A     126.000    3.000
 DDH      C4A    C3A    CMA     126.000    3.000
 DDH      C4A    C3A    C2A     108.000    3.000
 DDH      CMA    C3A    C2A     126.000    3.000
 DDH      C3A    CMA    HMA3    109.470    3.000
 DDH      C3A    CMA    HMA2    109.470    3.000
 DDH      C3A    CMA    HMA1    109.470    3.000
 DDH      HMA3   CMA    HMA2    109.470    3.000
 DDH      HMA3   CMA    HMA1    109.470    3.000
 DDH      HMA2   CMA    HMA1    109.470    3.000
 DDH      C3A    C2A    C1A     108.000    3.000
 DDH      C3A    C2A    CAA     126.000    3.000
 DDH      C1A    C2A    CAA     126.000    3.000
 DDH      C2A    C1A    NA      108.000    3.000
 DDH      C2A    C1A    CHA     117.000    3.000
 DDH      NA     C1A    CHA     108.000    3.000
 DDH      C2A    CAA    HAA1    109.470    3.000
 DDH      C2A    CAA    HAA2    109.470    3.000
 DDH      C2A    CAA    CBA     109.470    3.000
 DDH      HAA1   CAA    HAA2    107.900    3.000
 DDH      HAA1   CAA    CBA     109.470    3.000
 DDH      HAA2   CAA    CBA     109.470    3.000
 DDH      CAA    CBA    HBA1    109.470    3.000
 DDH      CAA    CBA    HBA2    109.470    3.000
 DDH      CAA    CBA    CGA     109.470    3.000
 DDH      HBA1   CBA    HBA2    107.900    3.000
 DDH      HBA1   CBA    CGA     109.470    3.000
 DDH      HBA2   CBA    CGA     109.470    3.000
 DDH      CBA    CGA    O1A     118.500    3.000
 DDH      CBA    CGA    O2A     118.500    3.000
 DDH      O1A    CGA    O2A     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
 DDH      var_1    O2D    CGD    CBD    CAD       13.915   20.000   3
 DDH      var_2    CGD    CBD    CAD    C3D      178.041   20.000   3
 DDH      var_3    CBD    CAD    C3D    C2D       99.552   20.000   2
 DDH      CONST_1  CAD    C3D    C4D    CHA        0.000    0.000   0
 DDH      var_4    C3D    C4D    CHA    C1A      180.000   20.000   1
 DDH      CONST_2  CAD    C3D    C2D    C1D      180.000    0.000   0
 DDH      var_5    C3D    C2D    CMD    HMD1      89.082   20.000   1
 DDH      CONST_3  C3D    C2D    C1D    CHD      180.000    0.000   0
 DDH      CONST_4  C2D    C1D    ND     FE      -150.000    0.000   0
 DDH      CONST_5  C1D    ND     C4D    C3D        0.000    0.000   0
 DDH      var_6    C2D    C1D    CHD    C4C      180.000   20.000   1
 DDH      var_7    C1D    CHD    C4C    C3C      180.000   20.000   1
 DDH      CONST_6  CHD    C4C    NC     FE         0.000    0.000   0
 DDH      CONST_7  C4C    NC     C1C    C2C        0.000    0.000   0
 DDH      var_8    C1C    NC     FE     NB         0.000   20.000   1
 DDH      var_9    C4A    NA     FE     NB         0.000   20.000   1
 DDH      var_10   C4B    NB     FE     NC         0.000   20.000   1
 DDH      var_11   C1D    ND     FE     NC         0.000   20.000   1
 DDH      CONST_8  CHD    C4C    C3C    C2C      180.000    0.000   0
 DDH      var_12   C4C    C3C    CAC    OCC      -35.000   20.000   1
 DDH      var_13   C3C    CAC    CBC    HBC1      54.198   20.000   1
 DDH      CONST_9  C4C    C3C    C2C    C1C        0.000    0.000   0
 DDH      var_14   C3C    C2C    CMC    HMC1    -133.588   20.000   1
 DDH      CONST_10 C3C    C2C    C1C    CHC      180.000    0.000   0
 DDH      var_15   C2C    C1C    CHC    C4B      180.000   20.000   1
 DDH      var_16   C1C    CHC    C4B    C3B      180.000   20.000   1
 DDH      CONST_11 CHC    C4B    NB     FE       -30.000    0.000   0
 DDH      CONST_12 C4B    NB     C1B    C2B        0.000    0.000   0
 DDH      CONST_13 CHC    C4B    C3B    C2B      180.000    0.000   0
 DDH      var_17   C4B    C3B    CAB    OCB      -52.798   20.000   1
 DDH      CONST_14 C3B    CAB    CBB    HBB1      -8.872    0.000   0
 DDH      var_18   C3B    CAB    OCB    HOCB     121.728   20.000   1
 DDH      CONST_15 C4B    C3B    C2B    C1B        0.000    0.000   0
 DDH      var_19   C3B    C2B    CMB    HMB1    -103.522   20.000   1
 DDH      CONST_16 C3B    C2B    C1B    CHB      180.000    0.000   0
 DDH      var_20   C2B    C1B    CHB    C4A      180.000   20.000   1
 DDH      var_21   C1B    CHB    C4A    C3A      180.000   20.000   1
 DDH      CONST_17 CHB    C4A    NA     FE       -30.000    0.000   0
 DDH      CONST_18 C4A    NA     C1A    C2A        0.000    0.000   0
 DDH      CONST_19 CHB    C4A    C3A    C2A      180.000    0.000   0
 DDH      var_22   C4A    C3A    CMA    HMA1    -118.699   20.000   1
 DDH      CONST_20 C4A    C3A    C2A    CAA      180.000    0.000   0
 DDH      CONST_21 C3A    C2A    C1A    NA         0.000    0.000   0
 DDH      var_23   C2A    C1A    CHA    C4D      180.000   20.000   1
 DDH      var_24   C3A    C2A    CAA    CBA      -91.634   20.000   2
 DDH      var_25   C2A    CAA    CBA    CGA      178.235   20.000   3
 DDH      var_26   CAA    CBA    CGA    O2A      105.182   20.000   3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DDH      chir_01  ND     FE     C4D    C1D       negativ
 DDH      chir_02  FE     NC     NA     NB        cross2
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
 DDH      plan-1    NA        0.020
 DDH      plan-1    FE        0.020
 DDH      plan-1    C1A       0.020
 DDH      plan-1    C4A       0.020
 DDH      plan-1    C2A       0.020
 DDH      plan-1    C3A       0.020
 DDH      plan-1    CHA       0.020
 DDH      plan-1    CHB       0.020
 DDH      plan-1    CAA       0.020
 DDH      plan-1    CMA       0.020
 DDH      plan-1    HHA       0.020
 DDH      plan-1    HHB       0.020
 DDH      plan-2    NB        0.020
 DDH      plan-2    FE        0.020
 DDH      plan-2    C1B       0.020
 DDH      plan-2    C4B       0.020
 DDH      plan-2    C2B       0.020
 DDH      plan-2    C3B       0.020
 DDH      plan-2    CHB       0.020
 DDH      plan-2    CHC       0.020
 DDH      plan-2    CMB       0.020
 DDH      plan-2    CAB       0.020
 DDH      plan-2    HHB       0.020
 DDH      plan-2    HHC       0.020
 DDH      plan-3    NC        0.020
 DDH      plan-3    FE        0.020
 DDH      plan-3    C1C       0.020
 DDH      plan-3    C4C       0.020
 DDH      plan-3    C2C       0.020
 DDH      plan-3    C3C       0.020
 DDH      plan-3    CHC       0.020
 DDH      plan-3    CHD       0.020
 DDH      plan-3    CMC       0.020
 DDH      plan-3    CAC       0.020
 DDH      plan-3    HHC       0.020
 DDH      plan-3    HHD       0.020
 DDH      plan-4    CHA       0.020
 DDH      plan-4    C1A       0.020
 DDH      plan-4    C4D       0.020
 DDH      plan-4    HHA       0.020
 DDH      plan-5    C4D       0.020
 DDH      plan-5    ND        0.020
 DDH      plan-5    CHA       0.020
 DDH      plan-5    C3D       0.020
 DDH      plan-5    C1D       0.020
 DDH      plan-5    C2D       0.020
 DDH      plan-5    CHD       0.020
 DDH      plan-5    CMD       0.020
 DDH      plan-5    CAD       0.020
 DDH      plan-5    HHA       0.020
 DDH      plan-5    HHD       0.020
 DDH      plan-6    CHB       0.020
 DDH      plan-6    C1B       0.020
 DDH      plan-6    C4A       0.020
 DDH      plan-6    HHB       0.020
 DDH      plan-7    CHC       0.020
 DDH      plan-7    C1C       0.020
 DDH      plan-7    C4B       0.020
 DDH      plan-7    HHC       0.020
 DDH      plan-8    CHD       0.020
 DDH      plan-8    C1D       0.020
 DDH      plan-8    C4C       0.020
 DDH      plan-8    HHD       0.020
 DDH      plan-9    CGA       0.020
 DDH      plan-9    CBA       0.020
 DDH      plan-9    O1A       0.020
 DDH      plan-9    O2A       0.020
 DDH      plan-10   CAB       0.020
 DDH      plan-10   C3B       0.020
 DDH      plan-10   OCB       0.020
 DDH      plan-10   CBB       0.020
 DDH      plan-10   HBB1      0.020
 DDH      plan-10   HBB2      0.020
 DDH      plan-11   CAC       0.020
 DDH      plan-11   C3C       0.020
 DDH      plan-11   OCC       0.020
 DDH      plan-11   CBC       0.020
 DDH      plan-12   CGD       0.020
 DDH      plan-12   CBD       0.020
 DDH      plan-12   O1D       0.020
 DDH      plan-12   O2D       0.020
# ------------------------------------------------------
