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
HDD      HDD 'CIS-HEME D HYDROXYCHLORIN GAMMA-SPIR' non-polymer        75  44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HDD
#
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
 HDD           O2D    O    O        -0.500      0.000    0.000    0.000
 HDD           CGD    C    C         0.000     -1.036   -0.020   -0.701
 HDD           CBD    C    CH2       0.000     -1.130    0.489   -2.121
 HDD           HBD1   H    H         0.000     -0.451   -0.053   -2.782
 HDD           HBD2   H    H         0.000     -0.911    1.558   -2.174
 HDD           CAD    C    CH2       0.000     -2.584    0.240   -2.558
 HDD           HAD2   H    H         0.000     -2.651   -0.439   -3.412
 HDD           HAD1   H    H         0.000     -3.113    1.167   -2.790
 HDD           O1D    O    O2       -0.500     -2.143   -0.467   -0.325
 HDD           C3D    C    CT        0.000     -3.218   -0.418   -1.332
 HDD           C2D    C    CT        0.000     -3.821   -1.779   -1.668
 HDD           OND    O    OH1       0.000     -2.952   -2.834   -1.288
 HDD           HND    H    H         0.000     -3.409   -3.678   -1.394
 HDD           CMD    C    CH3       0.000     -4.200   -1.860   -3.139
 HDD           HMD3   H    H         0.000     -3.327   -2.002   -3.720
 HDD           HMD2   H    H         0.000     -4.861   -2.674   -3.288
 HDD           HMD1   H    H         0.000     -4.676   -0.960   -3.430
 HDD           C1D    C    C         0.000     -5.064   -1.744   -0.784
 HDD           CHD    C    C1        0.000     -5.610   -2.762   -0.145
 HDD           HHD    H    H         0.000     -5.176   -3.745   -0.222
 HDD           C4D    C    C         0.000     -4.430    0.390   -0.864
 HDD           CHA    C    C1        0.000     -4.413    1.701   -0.685
 HDD           HHA    H    H         0.000     -3.469    2.220   -0.704
 HDD           ND     N    N         0.000     -5.505   -0.443   -0.722
 HDD           FE     FE   FE        0.000     -7.287    0.075   -0.437
 HDD           NB     N    NR5       0.000     -9.116    0.489   -0.443
 HDD           C4B    C    CR5       0.000    -10.131   -0.227    0.113
 HDD           C3B    C    CR5       0.000    -11.379    0.185   -0.576
 HDD           CAB    C    C1        0.000    -12.682   -0.494   -0.510
 HDD           HAB    H    H         0.000    -13.545   -0.048   -0.975
 HDD           CBB    C    C2        0.000    -12.795   -1.657    0.122
 HDD           HBB2   H    H         0.000    -11.916   -2.156    0.501
 HDD           HBB1   H    H         0.000    -13.765   -2.109    0.259
 HDD           C2B    C    CR5       0.000    -11.065    1.323   -1.275
 HDD           CMB    C    CH3       0.000    -11.973    2.120   -2.171
 HDD           HMB3   H    H         0.000    -12.971    2.034   -1.829
 HDD           HMB2   H    H         0.000    -11.680    3.138   -2.154
 HDD           HMB1   H    H         0.000    -11.906    1.750   -3.161
 HDD           C1B    C    CR5       0.000     -9.707    1.601   -0.986
 HDD           CHB    C    C1        0.000     -9.065    2.800   -1.112
 HDD           HHB    H    H         0.000     -9.577    3.640   -1.551
 HDD           NC     N    NR5       0.000     -7.634   -1.504    0.528
 HDD           C4C    C    CR5       0.000     -6.797   -2.552    0.661
 HDD           C3C    C    CR5       0.000     -7.232   -3.341    1.746
 HDD           CAC    C    C1        0.000     -6.514   -4.479    2.338
 HDD           HAC    H    H         0.000     -6.133   -5.263    1.706
 HDD           CBC    C    C2        0.000     -6.336   -4.541    3.655
 HDD           HBC2   H    H         0.000     -5.809   -5.375    4.092
 HDD           HBC1   H    H         0.000     -6.717   -3.758    4.292
 HDD           C2C    C    CR5       0.000     -8.474   -2.825    2.135
 HDD           CMC    C    CH3       0.000     -9.370   -3.338    3.228
 HDD           HMC3   H    H         0.000     -8.778   -3.711    4.023
 HDD           HMC2   H    H         0.000     -9.981   -2.550    3.582
 HDD           HMC1   H    H         0.000     -9.980   -4.116    2.848
 HDD           C1C    C    CR5       0.000     -8.751   -1.793    1.244
 HDD           CHC    C    C1        0.000    -10.001   -1.191    1.042
 HDD           HHC    H    H         0.000    -10.851   -1.498    1.627
 HDD           NA     N    NR5       0.000     -6.867    1.905   -0.539
 HDD           C4A    C    CR5       0.000     -7.745    2.938   -0.674
 HDD           C3A    C    CR5       0.000     -7.098    4.111   -0.278
 HDD           CMA    C    CH3       0.000     -7.739    5.456   -0.068
 HDD           HMA3   H    H         0.000     -8.722    5.325    0.304
 HDD           HMA2   H    H         0.000     -7.169    6.014    0.629
 HDD           HMA1   H    H         0.000     -7.777    5.977   -0.990
 HDD           C2A    C    CR5       0.000     -5.755    3.811   -0.185
 HDD           C1A    C    CR5       0.000     -5.629    2.456   -0.464
 HDD           CAA    C    CH2       0.000     -4.635    4.759    0.152
 HDD           HAA1   H    H         0.000     -4.893    5.762   -0.193
 HDD           HAA2   H    H         0.000     -3.719    4.429   -0.342
 HDD           CBA    C    CH2       0.000     -4.420    4.778    1.667
 HDD           HBA1   H    H         0.000     -4.164    3.774    2.011
 HDD           HBA2   H    H         0.000     -5.338    5.106    2.160
 HDD           CGA    C    C         0.000     -3.300    5.727    2.004
 HDD           O1A    O    OC       -0.500     -2.710    6.348    1.092
 HDD           O2A    O    OC       -0.500     -2.958    5.894    3.196
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
 HDD      O2D    n/a    CGD    START
 HDD      CGD    O2D    O1D    .
 HDD      CBD    CGD    CAD    .
 HDD      HBD1   CBD    .      .
 HDD      HBD2   CBD    .      .
 HDD      CAD    CBD    HAD1   .
 HDD      HAD2   CAD    .      .
 HDD      HAD1   CAD    .      .
 HDD      O1D    CGD    C3D    .
 HDD      C3D    O1D    C4D    .
 HDD      C2D    C3D    C1D    .
 HDD      OND    C2D    HND    .
 HDD      HND    OND    .      .
 HDD      CMD    C2D    HMD1   .
 HDD      HMD3   CMD    .      .
 HDD      HMD2   CMD    .      .
 HDD      HMD1   CMD    .      .
 HDD      C1D    C2D    CHD    .
 HDD      CHD    C1D    HHD    .
 HDD      HHD    CHD    .      .
 HDD      C4D    C3D    ND     .
 HDD      CHA    C4D    HHA    .
 HDD      HHA    CHA    .      .
 HDD      ND     C4D    FE     .
 HDD      FE     ND     NA     .
 HDD      NB     FE     C4B    .
 HDD      C4B    NB     C3B    .
 HDD      C3B    C4B    C2B    .
 HDD      CAB    C3B    CBB    .
 HDD      HAB    CAB    .      .
 HDD      CBB    CAB    HBB1   .
 HDD      HBB2   CBB    .      .
 HDD      HBB1   CBB    .      .
 HDD      C2B    C3B    C1B    .
 HDD      CMB    C2B    HMB1   .
 HDD      HMB3   CMB    .      .
 HDD      HMB2   CMB    .      .
 HDD      HMB1   CMB    .      .
 HDD      C1B    C2B    CHB    .
 HDD      CHB    C1B    HHB    .
 HDD      HHB    CHB    .      .
 HDD      NC     FE     C4C    .
 HDD      C4C    NC     C3C    .
 HDD      C3C    C4C    C2C    .
 HDD      CAC    C3C    CBC    .
 HDD      HAC    CAC    .      .
 HDD      CBC    CAC    HBC1   .
 HDD      HBC2   CBC    .      .
 HDD      HBC1   CBC    .      .
 HDD      C2C    C3C    C1C    .
 HDD      CMC    C2C    HMC1   .
 HDD      HMC3   CMC    .      .
 HDD      HMC2   CMC    .      .
 HDD      HMC1   CMC    .      .
 HDD      C1C    C2C    CHC    .
 HDD      CHC    C1C    HHC    .
 HDD      HHC    CHC    .      .
 HDD      NA     FE     C4A    .
 HDD      C4A    NA     C3A    .
 HDD      C3A    C4A    C2A    .
 HDD      CMA    C3A    HMA1   .
 HDD      HMA3   CMA    .      .
 HDD      HMA2   CMA    .      .
 HDD      HMA1   CMA    .      .
 HDD      C2A    C3A    CAA    .
 HDD      C1A    C2A    .      .
 HDD      CAA    C2A    CBA    .
 HDD      HAA1   CAA    .      .
 HDD      HAA2   CAA    .      .
 HDD      CBA    CAA    CGA    .
 HDD      HBA1   CBA    .      .
 HDD      HBA2   CBA    .      .
 HDD      CGA    CBA    O2A    .
 HDD      O1A    CGA    .      .
 HDD      O2A    CGA    .      END
 HDD      CHA    C1A    .    ADD
 HDD      CHB    C4A    .    ADD
 HDD      CHC    C4B    .    ADD
 HDD      CHD    C4C    .    ADD
 HDD      NA     C1A    .    ADD
 HDD      NB     C1B    .    ADD
 HDD      NC     C1C    .    ADD
 HDD      ND     C1D    .    ADD
 HDD      C3D    CAD    .    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
 HDD      NA     FE        single      2.090    0.020
 HDD      NB     FE        single      2.090    0.020
 HDD      NC     FE        single      2.090    0.020
 HDD      FE     ND        single      1.855    0.020
 HDD      CHA    C1A       single      1.483    0.020
 HDD      CHA    C4D       double      1.340    0.020
 HDD      HHA    CHA       single      1.077    0.020
 HDD      CHB    C4A       single      1.483    0.020
 HDD      CHB    C1B       double      1.483    0.020
 HDD      HHB    CHB       single      1.077    0.020
 HDD      CHC    C4B       double      1.483    0.020
 HDD      CHC    C1C       single      1.483    0.020
 HDD      HHC    CHC       single      1.077    0.020
 HDD      CHD    C4C       single      1.483    0.020
 HDD      CHD    C1D       double      1.340    0.020
 HDD      HHD    CHD       single      1.077    0.020
 HDD      NA     C1A       single      1.337    0.020
 HDD      C4A    NA        single      1.337    0.020
 HDD      C1A    C2A       double      1.490    0.020
 HDD      C2A    C3A       single      1.490    0.020
 HDD      CAA    C2A       single      1.510    0.020
 HDD      C3A    C4A       double      1.490    0.020
 HDD      CMA    C3A       single      1.506    0.020
 HDD      HMA1   CMA       single      1.059    0.020
 HDD      HMA2   CMA       single      1.059    0.020
 HDD      HMA3   CMA       single      1.059    0.020
 HDD      CBA    CAA       single      1.524    0.020
 HDD      HAA1   CAA       single      1.092    0.020
 HDD      HAA2   CAA       single      1.092    0.020
 HDD      CGA    CBA       single      1.510    0.020
 HDD      HBA1   CBA       single      1.092    0.020
 HDD      HBA2   CBA       single      1.092    0.020
 HDD      O1A    CGA       deloc       1.250    0.020
 HDD      O2A    CGA       deloc       1.250    0.020
 HDD      NB     C1B       single      1.337    0.020
 HDD      C4B    NB        single      1.337    0.020
 HDD      C1B    C2B       single      1.490    0.020
 HDD      C2B    C3B       double      1.490    0.020
 HDD      CMB    C2B       single      1.506    0.020
 HDD      C3B    C4B       single      1.490    0.020
 HDD      CAB    C3B       single      1.483    0.020
 HDD      HMB1   CMB       single      1.059    0.020
 HDD      HMB2   CMB       single      1.059    0.020
 HDD      HMB3   CMB       single      1.059    0.020
 HDD      CBB    CAB       double      1.320    0.020
 HDD      HAB    CAB       single      1.077    0.020
 HDD      HBB1   CBB       single      1.077    0.020
 HDD      HBB2   CBB       single      1.077    0.020
 HDD      NC     C1C       single      1.337    0.020
 HDD      C4C    NC        single      1.337    0.020
 HDD      C1C    C2C       double      1.490    0.020
 HDD      C2C    C3C       single      1.490    0.020
 HDD      CMC    C2C       single      1.506    0.020
 HDD      C3C    C4C       double      1.490    0.020
 HDD      CAC    C3C       single      1.483    0.020
 HDD      HMC1   CMC       single      1.059    0.020
 HDD      HMC2   CMC       single      1.059    0.020
 HDD      HMC3   CMC       single      1.059    0.020
 HDD      CBC    CAC       double      1.320    0.020
 HDD      HAC    CAC       single      1.077    0.020
 HDD      HBC1   CBC       single      1.077    0.020
 HDD      HBC2   CBC       single      1.077    0.020
 HDD      ND     C1D       single      1.330    0.020
 HDD      ND     C4D       single      1.330    0.020
 HDD      C1D    C2D       single      1.507    0.020
 HDD      C2D    C3D       single      1.524    0.020
 HDD      CMD    C2D       single      1.524    0.020
 HDD      OND    C2D       single      1.432    0.020
 HDD      C4D    C3D       single      1.507    0.020
 HDD      C3D    CAD       single      1.524    0.020
 HDD      C3D    O1D       single      1.426    0.020
 HDD      HMD1   CMD       single      1.059    0.020
 HDD      HMD2   CMD       single      1.059    0.020
 HDD      HMD3   CMD       single      1.059    0.020
 HDD      CAD    CBD       single      1.524    0.020
 HDD      HAD1   CAD       single      1.092    0.020
 HDD      HAD2   CAD       single      1.092    0.020
 HDD      CBD    CGD       single      1.510    0.020
 HDD      HBD1   CBD       single      1.092    0.020
 HDD      HBD2   CBD       single      1.092    0.020
 HDD      O1D    CGD       deloc       1.454    0.020
 HDD      CGD    O2D       deloc       1.220    0.020
 HDD      HND    OND       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
 HDD      O2D    CGD    CBD     120.500    3.000
 HDD      O2D    CGD    O1D     119.000    3.000
 HDD      CBD    CGD    O1D     120.000    3.000
 HDD      CGD    CBD    HBD1    109.470    3.000
 HDD      CGD    CBD    HBD2    109.470    3.000
 HDD      CGD    CBD    CAD     109.470    3.000
 HDD      HBD1   CBD    HBD2    107.900    3.000
 HDD      HBD1   CBD    CAD     109.470    3.000
 HDD      HBD2   CBD    CAD     109.470    3.000
 HDD      CBD    CAD    HAD2    109.470    3.000
 HDD      CBD    CAD    HAD1    109.470    3.000
 HDD      CBD    CAD    C3D     111.000    3.000
 HDD      HAD2   CAD    HAD1    107.900    3.000
 HDD      HAD2   CAD    C3D     109.470    3.000
 HDD      HAD1   CAD    C3D     109.470    3.000
 HDD      CGD    O1D    C3D     120.000    3.000
 HDD      O1D    C3D    C2D     109.470    3.000
 HDD      O1D    C3D    C4D     109.470    3.000
 HDD      O1D    C3D    CAD     109.470    3.000
 HDD      C2D    C3D    C4D     111.000    3.000
 HDD      C2D    C3D    CAD     111.000    3.000
 HDD      C4D    C3D    CAD     109.470    3.000
 HDD      C3D    C2D    OND     109.470    3.000
 HDD      C3D    C2D    CMD     111.000    3.000
 HDD      C3D    C2D    C1D     111.000    3.000
 HDD      OND    C2D    CMD     109.470    3.000
 HDD      OND    C2D    C1D     109.470    3.000
 HDD      CMD    C2D    C1D     109.470    3.000
 HDD      C2D    OND    HND     109.470    3.000
 HDD      C2D    CMD    HMD3    109.470    3.000
 HDD      C2D    CMD    HMD2    109.470    3.000
 HDD      C2D    CMD    HMD1    109.470    3.000
 HDD      HMD3   CMD    HMD2    109.470    3.000
 HDD      HMD3   CMD    HMD1    109.470    3.000
 HDD      HMD2   CMD    HMD1    109.470    3.000
 HDD      C2D    C1D    CHD     120.000    3.000
 HDD      C2D    C1D    ND      116.500    3.000
 HDD      CHD    C1D    ND      116.500    3.000
 HDD      C1D    CHD    HHD     120.000    3.000
 HDD      C1D    CHD    C4C     120.000    3.000
 HDD      HHD    CHD    C4C     120.000    3.000
 HDD      C3D    C4D    CHA     120.000    3.000
 HDD      C3D    C4D    ND      116.500    3.000
 HDD      CHA    C4D    ND      116.500    3.000
 HDD      C4D    CHA    HHA     120.000    3.000
 HDD      C4D    CHA    C1A     120.000    3.000
 HDD      HHA    CHA    C1A     120.000    3.000
 HDD      C4D    ND     FE      120.000    3.000
 HDD      C4D    ND     C1D     120.000    3.000
 HDD      FE     ND     C1D     120.000    3.000
 HDD      ND     FE     NB      180.000    3.000
 HDD      ND     FE     NC       90.000    3.000
 HDD      ND     FE     NA       90.000    3.000
 HDD      NB     FE     NC       90.000    3.000
 HDD      NB     FE     NA       90.000    3.000
 HDD      NC     FE     NA      144.000    3.000
 HDD      FE     NB     C4B     126.000    3.000
 HDD      FE     NB     C1B     126.000    3.000
 HDD      C4B    NB     C1B     108.000    3.000
 HDD      NB     C4B    C3B     108.000    3.000
 HDD      NB     C4B    CHC     108.000    3.000
 HDD      C3B    C4B    CHC     117.000    3.000
 HDD      C4B    C3B    CAB     117.000    3.000
 HDD      C4B    C3B    C2B     108.000    3.000
 HDD      CAB    C3B    C2B     117.000    3.000
 HDD      C3B    CAB    HAB     120.000    3.000
 HDD      C3B    CAB    CBB     120.000    3.000
 HDD      HAB    CAB    CBB     120.000    3.000
 HDD      CAB    CBB    HBB2    120.000    3.000
 HDD      CAB    CBB    HBB1    120.000    3.000
 HDD      HBB2   CBB    HBB1    120.000    3.000
 HDD      C3B    C2B    CMB     126.000    3.000
 HDD      C3B    C2B    C1B     108.000    3.000
 HDD      CMB    C2B    C1B     126.000    3.000
 HDD      C2B    CMB    HMB3    109.470    3.000
 HDD      C2B    CMB    HMB2    109.470    3.000
 HDD      C2B    CMB    HMB1    109.470    3.000
 HDD      HMB3   CMB    HMB2    109.470    3.000
 HDD      HMB3   CMB    HMB1    109.470    3.000
 HDD      HMB2   CMB    HMB1    109.470    3.000
 HDD      C2B    C1B    CHB     117.000    3.000
 HDD      C2B    C1B    NB      108.000    3.000
 HDD      CHB    C1B    NB      108.000    3.000
 HDD      C1B    CHB    HHB     120.000    3.000
 HDD      C1B    CHB    C4A     120.000    3.000
 HDD      HHB    CHB    C4A     120.000    3.000
 HDD      FE     NC     C4C     126.000    3.000
 HDD      FE     NC     C1C     126.000    3.000
 HDD      C4C    NC     C1C     108.000    3.000
 HDD      NC     C4C    C3C     108.000    3.000
 HDD      NC     C4C    CHD     108.000    3.000
 HDD      C3C    C4C    CHD     117.000    3.000
 HDD      C4C    C3C    CAC     117.000    3.000
 HDD      C4C    C3C    C2C     108.000    3.000
 HDD      CAC    C3C    C2C     117.000    3.000
 HDD      C3C    CAC    HAC     120.000    3.000
 HDD      C3C    CAC    CBC     120.000    3.000
 HDD      HAC    CAC    CBC     120.000    3.000
 HDD      CAC    CBC    HBC2    120.000    3.000
 HDD      CAC    CBC    HBC1    120.000    3.000
 HDD      HBC2   CBC    HBC1    120.000    3.000
 HDD      C3C    C2C    CMC     126.000    3.000
 HDD      C3C    C2C    C1C     108.000    3.000
 HDD      CMC    C2C    C1C     126.000    3.000
 HDD      C2C    CMC    HMC3    109.470    3.000
 HDD      C2C    CMC    HMC2    109.470    3.000
 HDD      C2C    CMC    HMC1    109.470    3.000
 HDD      HMC3   CMC    HMC2    109.470    3.000
 HDD      HMC3   CMC    HMC1    109.470    3.000
 HDD      HMC2   CMC    HMC1    109.470    3.000
 HDD      C2C    C1C    CHC     117.000    3.000
 HDD      C2C    C1C    NC      108.000    3.000
 HDD      CHC    C1C    NC      108.000    3.000
 HDD      C1C    CHC    HHC     120.000    3.000
 HDD      C1C    CHC    C4B     120.000    3.000
 HDD      HHC    CHC    C4B     120.000    3.000
 HDD      FE     NA     C4A     126.000    3.000
 HDD      FE     NA     C1A     126.000    3.000
 HDD      C4A    NA     C1A     108.000    3.000
 HDD      NA     C4A    C3A     108.000    3.000
 HDD      NA     C4A    CHB     108.000    3.000
 HDD      C3A    C4A    CHB     117.000    3.000
 HDD      C4A    C3A    CMA     126.000    3.000
 HDD      C4A    C3A    C2A     108.000    3.000
 HDD      CMA    C3A    C2A     126.000    3.000
 HDD      C3A    CMA    HMA3    109.470    3.000
 HDD      C3A    CMA    HMA2    109.470    3.000
 HDD      C3A    CMA    HMA1    109.470    3.000
 HDD      HMA3   CMA    HMA2    109.470    3.000
 HDD      HMA3   CMA    HMA1    109.470    3.000
 HDD      HMA2   CMA    HMA1    109.470    3.000
 HDD      C3A    C2A    C1A     108.000    3.000
 HDD      C3A    C2A    CAA     126.000    3.000
 HDD      C1A    C2A    CAA     126.000    3.000
 HDD      C2A    C1A    CHA     117.000    3.000
 HDD      C2A    C1A    NA      108.000    3.000
 HDD      CHA    C1A    NA      108.000    3.000
 HDD      C2A    CAA    HAA1    109.470    3.000
 HDD      C2A    CAA    HAA2    109.470    3.000
 HDD      C2A    CAA    CBA     109.470    3.000
 HDD      HAA1   CAA    HAA2    107.900    3.000
 HDD      HAA1   CAA    CBA     109.470    3.000
 HDD      HAA2   CAA    CBA     109.470    3.000
 HDD      CAA    CBA    HBA1    109.470    3.000
 HDD      CAA    CBA    HBA2    109.470    3.000
 HDD      CAA    CBA    CGA     109.470    3.000
 HDD      HBA1   CBA    HBA2    107.900    3.000
 HDD      HBA1   CBA    CGA     109.470    3.000
 HDD      HBA2   CBA    CGA     109.470    3.000
 HDD      CBA    CGA    O1A     118.500    3.000
 HDD      CBA    CGA    O2A     118.500    3.000
 HDD      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
 HDD      var_1    O2D    CGD    CBD    CAD      180.000   20.000   3
 HDD      var_2    CGD    CBD    CAD    C3D        0.000   20.000   3
 HDD      var_3    O2D    CGD    O1D    C3D      180.000   20.000   1
 HDD      var_4    CGD    O1D    C3D    C4D     -120.000   20.000   1
 HDD      var_5    O1D    C3D    CAD    CBD        0.000   20.000   1
 HDD      var_6    O1D    C3D    C2D    C1D       90.000   20.000   1
 HDD      var_7    C3D    C2D    OND    HND      171.935   20.000   1
 HDD      var_8    C3D    C2D    CMD    HMD1     -43.459   20.000   1
 HDD      var_9    C3D    C2D    C1D    CHD     -150.000   20.000   1
 HDD      var_10   C2D    C1D    CHD    C4C      180.000   20.000   1
 HDD      var_11   C1D    CHD    C4C    NC        30.000   20.000   1
 HDD      var_12   O1D    C3D    C4D    ND      -120.000   20.000   1
 HDD      var_13   C3D    C4D    CHA    C1A      180.000   20.000   1
 HDD      var_14   C4D    CHA    C1A    C2A      180.000   20.000   1
 HDD      CONST_1  C3D    C4D    ND     FE       180.000    0.000   0
 HDD      CONST_2  C4D    ND     C1D    C2D      -30.000    0.000   0
 HDD      var_15   C1D    ND     FE     NC         0.000   20.000   1
 HDD      var_16   C4B    NB     FE     NC         0.000   20.000   1
 HDD      CONST_3  FE     NB     C1B    C2B      150.000    0.000   0
 HDD      CONST_4  FE     NB     C4B    C3B     -150.000    0.000   0
 HDD      CONST_5  NB     C4B    C3B    C2B        0.000    0.000   0
 HDD      var_17   C4B    C3B    CAB    CBB       -6.105   20.000   1
 HDD      CONST_6  C3B    CAB    CBB    HBB1     173.777    0.000   0
 HDD      CONST_7  C4B    C3B    C2B    C1B        0.000    0.000   0
 HDD      var_18   C3B    C2B    CMB    HMB1     -89.928   20.000   1
 HDD      CONST_8  C3B    C2B    C1B    CHB     -150.000    0.000   0
 HDD      var_19   C2B    C1B    CHB    C4A      180.000   20.000   1
 HDD      var_20   C1B    CHB    C4A    NA        30.000   20.000   1
 HDD      var_21   C4C    NC     FE     ND         0.000   20.000   1
 HDD      CONST_9  FE     NC     C1C    C2C     -150.000    0.000   0
 HDD      CONST_10 FE     NC     C4C    C3C      150.000    0.000   0
 HDD      CONST_11 NC     C4C    C3C    C2C        0.000    0.000   0
 HDD      var_22   C4C    C3C    CAC    CBC      130.127   20.000   1
 HDD      CONST_12 C3C    CAC    CBC    HBC1       0.020    0.000   0
 HDD      CONST_13 C4C    C3C    C2C    C1C        0.000    0.000   0
 HDD      var_23   C3C    C2C    CMC    HMC1     -85.409   20.000   1
 HDD      CONST_14 C3C    C2C    C1C    CHC      150.000    0.000   0
 HDD      var_24   C2C    C1C    CHC    C4B      180.000   20.000   1
 HDD      var_25   C1C    CHC    C4B    NB       -30.000   20.000   1
 HDD      var_26   C1A    NA     FE     ND         0.000   20.000   1
 HDD      CONST_15 FE     NA     C1A    C2A     -150.000    0.000   0
 HDD      CONST_16 FE     NA     C4A    C3A      150.000    0.000   0
 HDD      CONST_17 NA     C4A    C3A    C2A        0.000    0.000   0
 HDD      var_27   C4A    C3A    CMA    HMA1     -86.352   20.000   1
 HDD      CONST_18 C4A    C3A    C2A    CAA      180.000    0.000   0
 HDD      CONST_19 C3A    C2A    C1A    CHA      180.000    0.000   0
 HDD      var_28   C3A    C2A    CAA    CBA       89.987   20.000   2
 HDD      var_29   C2A    CAA    CBA    CGA     -179.981   20.000   3
 HDD      var_30   CAA    CBA    CGA    O2A     -179.994   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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 HDD      chir_01  C2D    C1D    C3D    CMD       positiv
                   .      .      .      .      .
 HDD      chir_02  C3D    C2D    C4D    CAD       positiv
                   .      .      .      .      .
 HDD      chir_03  FE     ND     NB     NC        cross5
                   .      .      NA     .      .
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
 HDD      plan-1    CHA       0.020
 HDD      plan-1    C1A       0.020
 HDD      plan-1    C4D       0.020
 HDD      plan-1    HHA       0.020
 HDD      plan-2    CHB       0.020
 HDD      plan-2    C4A       0.020
 HDD      plan-2    C1B       0.020
 HDD      plan-2    HHB       0.020
 HDD      plan-3    CHC       0.020
 HDD      plan-3    C4B       0.020
 HDD      plan-3    C1C       0.020
 HDD      plan-3    HHC       0.020
 HDD      plan-4    CHD       0.020
 HDD      plan-4    C4C       0.020
 HDD      plan-4    C1D       0.020
 HDD      plan-4    HHD       0.020
 HDD      plan-5    NA        0.020
 HDD      plan-5    FE        0.020
 HDD      plan-5    C1A       0.020
 HDD      plan-5    C4A       0.020
 HDD      plan-5    C2A       0.020
 HDD      plan-5    C3A       0.020
 HDD      plan-5    CHA       0.020
 HDD      plan-5    CAA       0.020
 HDD      plan-5    CMA       0.020
 HDD      plan-5    CHB       0.020
 HDD      plan-5    HHA       0.020
 HDD      plan-5    HHB       0.020
 HDD      plan-6    CGA       0.020
 HDD      plan-6    CBA       0.020
 HDD      plan-6    O1A       0.020
 HDD      plan-6    O2A       0.020
 HDD      plan-7    NB        0.020
 HDD      plan-7    FE        0.020
 HDD      plan-7    C1B       0.020
 HDD      plan-7    C4B       0.020
 HDD      plan-7    C2B       0.020
 HDD      plan-7    C3B       0.020
 HDD      plan-7    CHB       0.020
 HDD      plan-7    CMB       0.020
 HDD      plan-7    CAB       0.020
 HDD      plan-7    CHC       0.020
 HDD      plan-7    HHB       0.020
 HDD      plan-7    HAB       0.020
 HDD      plan-7    HHC       0.020
 HDD      plan-8    CAB       0.020
 HDD      plan-8    C3B       0.020
 HDD      plan-8    CBB       0.020
 HDD      plan-8    HAB       0.020
 HDD      plan-8    HBB1      0.020
 HDD      plan-8    HBB2      0.020
 HDD      plan-9    NC        0.020
 HDD      plan-9    FE        0.020
 HDD      plan-9    C1C       0.020
 HDD      plan-9    C4C       0.020
 HDD      plan-9    C2C       0.020
 HDD      plan-9    C3C       0.020
 HDD      plan-9    CHC       0.020
 HDD      plan-9    CMC       0.020
 HDD      plan-9    CAC       0.020
 HDD      plan-9    CHD       0.020
 HDD      plan-9    HHC       0.020
 HDD      plan-9    HAC       0.020
 HDD      plan-9    HHD       0.020
 HDD      plan-10   CAC       0.020
 HDD      plan-10   C3C       0.020
 HDD      plan-10   CBC       0.020
 HDD      plan-10   HAC       0.020
 HDD      plan-10   HBC1      0.020
 HDD      plan-10   HBC2      0.020
 HDD      plan-11   ND        0.020
 HDD      plan-11   FE        0.020
 HDD      plan-11   C1D       0.020
 HDD      plan-11   C4D       0.020
 HDD      plan-12   C1D       0.020
 HDD      plan-12   CHD       0.020
 HDD      plan-12   ND        0.020
 HDD      plan-12   C2D       0.020
 HDD      plan-12   HHD       0.020
 HDD      plan-13   C4D       0.020
 HDD      plan-13   CHA       0.020
 HDD      plan-13   ND        0.020
 HDD      plan-13   C3D       0.020
 HDD      plan-13   HHA       0.020
 HDD      plan-14   CGD       0.020
 HDD      plan-14   CBD       0.020
 HDD      plan-14   O1D       0.020
 HDD      plan-14   O2D       0.020
# ------------------------------------------------------
