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
CCH      CCH '[7-ETHENYL-12-FORMYL-3,8,13,17-TERTR' non-polymer        71  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCH
#
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
 CCH           O2D    O    OC       -0.500      0.000    0.000    0.000
 CCH           CGD    C    C         0.000      0.928   -0.277   -0.791
 CCH           O1D    O    OC       -0.500      0.990   -1.203   -1.630
 CCH           CBD    C    CH2       0.000      2.131    0.623   -0.758
 CCH           HBD1   H    H         0.000      2.132    1.192   -1.690
 CCH           HBD2   H    H         0.000      3.012   -0.021   -0.724
 CCH           CAD    C    CH2       0.000      2.155    1.586    0.429
 CCH           HAD1   H    H         0.000      2.137    1.006    1.354
 CCH           HAD2   H    H         0.000      1.269    2.224    0.384
 CCH           C3D    C    CR5       0.000      3.412    2.453    0.394
 CCH           C4D    C    CR5       0.000      4.676    2.012    0.959
 CCH           CHA    C    C1        0.000      4.981    0.790    1.494
 CCH           HHA    H    H         0.000      4.259   -0.002    1.391
 CCH           C2D    C    CR5       0.000      3.547    3.740    0.070
 CCH           CMD    C    CH3       0.000      2.471    4.745   -0.391
 CCH           HMD3   H    H         0.000      2.287    5.455    0.377
 CCH           HMD2   H    H         0.000      2.802    5.255   -1.261
 CCH           HMD1   H    H         0.000      1.568    4.233   -0.612
 CCH           C1D    C    CR5       0.000      4.887    4.139    0.442
 CCH           ND     N    NT        0.000      5.585    3.044    0.888
 CCH           CHD    C    C1        0.000      5.415    5.347    0.092
 CCH           HHD    H    H         0.000      4.884    6.014   -0.565
 CCH           C4C    C    CR5       0.000      6.645    5.688    0.603
 CCH           NC     N    NT        0.000      7.437    4.986    1.482
 CCH           FE     FE   FE        0.000      7.349    3.164    1.968
 CCH           C3C    C    CR5       0.000      7.269    6.948    0.302
 CCH           CAC    C    C1        0.000      6.701    7.904   -0.745
 CCH           HAC    H    H         0.000      6.220    7.495   -1.617
 CCH           CBC    C    C2        0.000      6.782    9.216   -0.613
 CCH           HBC2   H    H         0.000      6.370    9.860   -1.372
 CCH           HBC1   H    H         0.000      7.260    9.642    0.253
 CCH           C2C    C    CR5       0.000      8.367    7.054    1.040
 CCH           CMC    C    CH3       0.000      9.420    8.185    0.949
 CCH           HMC3   H    H         0.000      9.740    8.463    1.923
 CCH           HMC2   H    H         0.000     10.261    7.854    0.391
 CCH           HMC1   H    H         0.000      9.000    9.034    0.469
 CCH           C1C    C    CR5       0.000      8.588    5.755    1.631
 CCH           CHC    C    C1        0.000      9.696    5.413    2.376
 CCH           HHC    H    H         0.000     10.514    6.112    2.419
 CCH           C4B    C    CR5       0.000      9.817    4.230    3.070
 CCH           NB     N    NR5       0.000      9.120    3.055    2.863
 CCH           C3B    C    CR5       0.000     11.090    3.901    3.629
 CCH           CAB    C    C1        0.000     12.151    4.985    3.798
 CCH           HAB    H    H         0.000     12.243    5.784    3.081
 CCH           OBB    O    O         0.000     12.889    4.925    4.762
 CCH           C2B    C    CR5       0.000     11.078    2.613    3.971
 CCH           CMB    C    CH3       0.000     12.208    1.791    4.620
 CCH           HMB3   H    H         0.000     11.838    1.279    5.473
 CCH           HMB2   H    H         0.000     12.583    1.081    3.925
 CCH           HMB1   H    H         0.000     12.998    2.435    4.918
 CCH           C1B    C    CR5       0.000      9.844    2.062    3.448
 CCH           CHB    C    C1        0.000      9.496    0.735    3.444
 CCH           HHB    H    H         0.000     10.174   -0.045    3.749
 CCH           C4A    C    CR5       0.000      8.204    0.476    3.015
 CCH           NA     N    NR5       0.000      7.282    1.306    2.390
 CCH           C3A    C    CR5       0.000      7.696   -0.864    3.037
 CCH           CMA    C    CH3       0.000      8.399   -2.008    3.792
 CCH           HMA3   H    H         0.000      9.379   -2.145    3.407
 CCH           HMA2   H    H         0.000      8.461   -1.773    4.825
 CCH           HMA1   H    H         0.000      7.850   -2.909    3.673
 CCH           C2A    C    CR5       0.000      6.507   -0.865    2.414
 CCH           C1A    C    CR5       0.000      6.157    0.511    2.158
 CCH           CAA    C    CH2       0.000      5.449   -1.982    2.318
 CCH           HAA1   H    H         0.000      4.489   -1.495    2.134
 CCH           HAA2   H    H         0.000      5.423   -2.480    3.289
 CCH           CBA    C    CH2       0.000      5.720   -3.022    1.211
 CCH           HBA1   H    H         0.000      6.688   -3.471    1.447
 CCH           HBA2   H    H         0.000      5.799   -2.461    0.278
 CCH           CGA    C    C         0.000      4.680   -4.112    1.061
 CCH           O1A    O    OC       -0.500      4.788   -5.126    1.785
 CCH           O2A    O    OC       -0.500      3.793   -3.902    0.204
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
 CCH      O2D    n/a    CGD    START
 CCH      CGD    O2D    CBD    .
 CCH      O1D    CGD    .      .
 CCH      CBD    CGD    CAD    .
 CCH      HBD1   CBD    .      .
 CCH      HBD2   CBD    .      .
 CCH      CAD    CBD    C3D    .
 CCH      HAD1   CAD    .      .
 CCH      HAD2   CAD    .      .
 CCH      C3D    CAD    C2D    .
 CCH      C4D    C3D    CHA    .
 CCH      CHA    C4D    HHA    .
 CCH      HHA    CHA    .      .
 CCH      C2D    C3D    C1D    .
 CCH      CMD    C2D    HMD1   .
 CCH      HMD3   CMD    .      .
 CCH      HMD2   CMD    .      .
 CCH      HMD1   CMD    .      .
 CCH      C1D    C2D    CHD    .
 CCH      ND     C1D    .      .
 CCH      CHD    C1D    C4C    .
 CCH      HHD    CHD    .      .
 CCH      C4C    CHD    C3C    .
 CCH      NC     C4C    FE     .
 CCH      FE     NC     .      .
 CCH      C3C    C4C    C2C    .
 CCH      CAC    C3C    CBC    .
 CCH      HAC    CAC    .      .
 CCH      CBC    CAC    HBC1   .
 CCH      HBC2   CBC    .      .
 CCH      HBC1   CBC    .      .
 CCH      C2C    C3C    C1C    .
 CCH      CMC    C2C    HMC1   .
 CCH      HMC3   CMC    .      .
 CCH      HMC2   CMC    .      .
 CCH      HMC1   CMC    .      .
 CCH      C1C    C2C    CHC    .
 CCH      CHC    C1C    C4B    .
 CCH      HHC    CHC    .      .
 CCH      C4B    CHC    C3B    .
 CCH      NB     C4B    .      .
 CCH      C3B    C4B    C2B    .
 CCH      CAB    C3B    OBB    .
 CCH      HAB    CAB    .      .
 CCH      OBB    CAB    .      .
 CCH      C2B    C3B    C1B    .
 CCH      CMB    C2B    HMB1   .
 CCH      HMB3   CMB    .      .
 CCH      HMB2   CMB    .      .
 CCH      HMB1   CMB    .      .
 CCH      C1B    C2B    CHB    .
 CCH      CHB    C1B    C4A    .
 CCH      HHB    CHB    .      .
 CCH      C4A    CHB    C3A    .
 CCH      NA     C4A    .      .
 CCH      C3A    C4A    C2A    .
 CCH      CMA    C3A    HMA1   .
 CCH      HMA3   CMA    .      .
 CCH      HMA2   CMA    .      .
 CCH      HMA1   CMA    .      .
 CCH      C2A    C3A    CAA    .
 CCH      C1A    C2A    .      .
 CCH      CAA    C2A    CBA    .
 CCH      HAA1   CAA    .      .
 CCH      HAA2   CAA    .      .
 CCH      CBA    CAA    CGA    .
 CCH      HBA1   CBA    .      .
 CCH      HBA2   CBA    .      .
 CCH      CGA    CBA    O2A    .
 CCH      O1A    CGA    .      .
 CCH      O2A    CGA    .      END
 CCH      FE     NA     .    ADD
 CCH      FE     NB     .    ADD
 CCH      FE     ND     .    ADD
 CCH      NA     C1A    .    ADD
 CCH      NB     C1B    .    ADD
 CCH      NC     C1C    .    ADD
 CCH      ND     C4D    .    ADD
 CCH      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
 CCH      FE     NA        single      2.090    0.020
 CCH      FE     NB        single      2.090    0.020
 CCH      FE     NC        single      1.945    0.020
 CCH      FE     ND        single      1.945    0.020
 CCH      NA     C1A       single      1.337    0.020
 CCH      NA     C4A       single      1.337    0.020
 CCH      NB     C1B       double      1.337    0.020
 CCH      NB     C4B       single      1.337    0.020
 CCH      NC     C1C       single      1.455    0.020
 CCH      NC     C4C       single      1.455    0.020
 CCH      ND     C4D       double      1.455    0.020
 CCH      ND     C1D       single      1.455    0.020
 CCH      C1A    CHA       double      1.483    0.020
 CCH      C1A    C2A       single      1.490    0.020
 CCH      CHA    C4D       single      1.483    0.020
 CCH      HHA    CHA       single      1.077    0.020
 CCH      C4D    C3D       single      1.490    0.020
 CCH      CHB    C1B       single      1.483    0.020
 CCH      C1B    C2B       single      1.490    0.020
 CCH      C4A    CHB       double      1.483    0.020
 CCH      HHB    CHB       single      1.077    0.020
 CCH      C3A    C4A       single      1.490    0.020
 CCH      CHC    C1C       single      1.483    0.020
 CCH      C1C    C2C       double      1.490    0.020
 CCH      C4B    CHC       double      1.483    0.020
 CCH      HHC    CHC       single      1.077    0.020
 CCH      C3B    C4B       single      1.490    0.020
 CCH      CHD    C1D       double      1.483    0.020
 CCH      C1D    C2D       single      1.490    0.020
 CCH      C4C    CHD       single      1.483    0.020
 CCH      HHD    CHD       single      1.077    0.020
 CCH      C3C    C4C       double      1.490    0.020
 CCH      CAA    C2A       single      1.510    0.020
 CCH      C2A    C3A       double      1.490    0.020
 CCH      CBA    CAA       single      1.524    0.020
 CCH      HAA1   CAA       single      1.092    0.020
 CCH      HAA2   CAA       single      1.092    0.020
 CCH      CMA    C3A       single      1.506    0.020
 CCH      HMA1   CMA       single      1.059    0.020
 CCH      HMA2   CMA       single      1.059    0.020
 CCH      HMA3   CMA       single      1.059    0.020
 CCH      CGA    CBA       single      1.510    0.020
 CCH      HBA1   CBA       single      1.092    0.020
 CCH      HBA2   CBA       single      1.092    0.020
 CCH      O1A    CGA       deloc       1.250    0.020
 CCH      O2A    CGA       deloc       1.250    0.020
 CCH      CMB    C2B       single      1.506    0.020
 CCH      C2B    C3B       double      1.490    0.020
 CCH      HMB1   CMB       single      1.059    0.020
 CCH      HMB2   CMB       single      1.059    0.020
 CCH      HMB3   CMB       single      1.059    0.020
 CCH      CAB    C3B       single      1.483    0.020
 CCH      OBB    CAB       double      1.220    0.020
 CCH      HAB    CAB       single      1.077    0.020
 CCH      CMC    C2C       single      1.506    0.020
 CCH      C2C    C3C       single      1.490    0.020
 CCH      HMC1   CMC       single      1.059    0.020
 CCH      HMC2   CMC       single      1.059    0.020
 CCH      HMC3   CMC       single      1.059    0.020
 CCH      CAC    C3C       single      1.483    0.020
 CCH      CBC    CAC       double      1.320    0.020
 CCH      HAC    CAC       single      1.077    0.020
 CCH      HBC1   CBC       single      1.077    0.020
 CCH      HBC2   CBC       single      1.077    0.020
 CCH      CMD    C2D       single      1.506    0.020
 CCH      C2D    C3D       double      1.490    0.020
 CCH      HMD1   CMD       single      1.059    0.020
 CCH      HMD2   CMD       single      1.059    0.020
 CCH      HMD3   CMD       single      1.059    0.020
 CCH      C3D    CAD       single      1.510    0.020
 CCH      CAD    CBD       single      1.524    0.020
 CCH      HAD1   CAD       single      1.092    0.020
 CCH      HAD2   CAD       single      1.092    0.020
 CCH      CBD    CGD       single      1.510    0.020
 CCH      HBD1   CBD       single      1.092    0.020
 CCH      HBD2   CBD       single      1.092    0.020
 CCH      O1D    CGD       deloc       1.250    0.020
 CCH      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
 CCH      O2D    CGD    O1D     123.000    3.000
 CCH      O2D    CGD    CBD     118.500    3.000
 CCH      O1D    CGD    CBD     118.500    3.000
 CCH      CGD    CBD    HBD1    109.470    3.000
 CCH      CGD    CBD    HBD2    109.470    3.000
 CCH      CGD    CBD    CAD     109.470    3.000
 CCH      HBD1   CBD    HBD2    107.900    3.000
 CCH      HBD1   CBD    CAD     109.470    3.000
 CCH      HBD2   CBD    CAD     109.470    3.000
 CCH      CBD    CAD    HAD1    109.470    3.000
 CCH      CBD    CAD    HAD2    109.470    3.000
 CCH      CBD    CAD    C3D     109.470    3.000
 CCH      HAD1   CAD    HAD2    107.900    3.000
 CCH      HAD1   CAD    C3D     109.470    3.000
 CCH      HAD2   CAD    C3D     109.470    3.000
 CCH      CAD    C3D    C4D     126.000    3.000
 CCH      CAD    C3D    C2D     126.000    3.000
 CCH      C4D    C3D    C2D     108.000    3.000
 CCH      C3D    C4D    CHA     117.000    3.000
 CCH      C3D    C4D    ND      108.000    3.000
 CCH      CHA    C4D    ND      108.000    3.000
 CCH      C4D    CHA    HHA     120.000    3.000
 CCH      C4D    CHA    C1A     120.000    3.000
 CCH      HHA    CHA    C1A     120.000    3.000
 CCH      C3D    C2D    CMD     126.000    3.000
 CCH      C3D    C2D    C1D     108.000    3.000
 CCH      CMD    C2D    C1D     126.000    3.000
 CCH      C2D    CMD    HMD3    109.470    3.000
 CCH      C2D    CMD    HMD2    109.470    3.000
 CCH      C2D    CMD    HMD1    109.470    3.000
 CCH      HMD3   CMD    HMD2    109.470    3.000
 CCH      HMD3   CMD    HMD1    109.470    3.000
 CCH      HMD2   CMD    HMD1    109.470    3.000
 CCH      C2D    C1D    ND      108.000    3.000
 CCH      C2D    C1D    CHD     117.000    3.000
 CCH      ND     C1D    CHD     108.000    3.000
 CCH      C1D    ND     FE      109.500    3.000
 CCH      C1D    ND     C4D     109.500    3.000
 CCH      FE     ND     C4D     109.500    3.000
 CCH      C1D    CHD    HHD     120.000    3.000
 CCH      C1D    CHD    C4C     120.000    3.000
 CCH      HHD    CHD    C4C     120.000    3.000
 CCH      CHD    C4C    NC      108.000    3.000
 CCH      CHD    C4C    C3C     117.000    3.000
 CCH      NC     C4C    C3C     108.000    3.000
 CCH      C4C    NC     FE      109.500    3.000
 CCH      C4C    NC     C1C     109.500    3.000
 CCH      FE     NC     C1C     109.500    3.000
 CCH      NC     FE     NA      180.000    3.000
 CCH      NC     FE     NB       90.000    3.000
 CCH      NC     FE     ND       90.000    3.000
 CCH      NA     FE     NB       90.000    3.000
 CCH      NA     FE     ND       90.000    3.000
 CCH      NB     FE     ND      180.000    3.000
 CCH      C4C    C3C    CAC     117.000    3.000
 CCH      C4C    C3C    C2C     108.000    3.000
 CCH      CAC    C3C    C2C     117.000    3.000
 CCH      C3C    CAC    HAC     120.000    3.000
 CCH      C3C    CAC    CBC     120.000    3.000
 CCH      HAC    CAC    CBC     120.000    3.000
 CCH      CAC    CBC    HBC2    120.000    3.000
 CCH      CAC    CBC    HBC1    120.000    3.000
 CCH      HBC2   CBC    HBC1    120.000    3.000
 CCH      C3C    C2C    CMC     126.000    3.000
 CCH      C3C    C2C    C1C     108.000    3.000
 CCH      CMC    C2C    C1C     126.000    3.000
 CCH      C2C    CMC    HMC3    109.470    3.000
 CCH      C2C    CMC    HMC2    109.470    3.000
 CCH      C2C    CMC    HMC1    109.470    3.000
 CCH      HMC3   CMC    HMC2    109.470    3.000
 CCH      HMC3   CMC    HMC1    109.470    3.000
 CCH      HMC2   CMC    HMC1    109.470    3.000
 CCH      C2C    C1C    CHC     117.000    3.000
 CCH      C2C    C1C    NC      108.000    3.000
 CCH      CHC    C1C    NC      108.000    3.000
 CCH      C1C    CHC    HHC     120.000    3.000
 CCH      C1C    CHC    C4B     120.000    3.000
 CCH      HHC    CHC    C4B     120.000    3.000
 CCH      CHC    C4B    NB      108.000    3.000
 CCH      CHC    C4B    C3B     117.000    3.000
 CCH      NB     C4B    C3B     108.000    3.000
 CCH      C4B    NB     FE      126.000    3.000
 CCH      C4B    NB     C1B     108.000    3.000
 CCH      FE     NB     C1B     126.000    3.000
 CCH      C4B    C3B    CAB     117.000    3.000
 CCH      C4B    C3B    C2B     108.000    3.000
 CCH      CAB    C3B    C2B     117.000    3.000
 CCH      C3B    CAB    HAB     120.000    3.000
 CCH      C3B    CAB    OBB     120.000    3.000
 CCH      HAB    CAB    OBB     123.000    3.000
 CCH      C3B    C2B    CMB     126.000    3.000
 CCH      C3B    C2B    C1B     108.000    3.000
 CCH      CMB    C2B    C1B     126.000    3.000
 CCH      C2B    CMB    HMB3    109.470    3.000
 CCH      C2B    CMB    HMB2    109.470    3.000
 CCH      C2B    CMB    HMB1    109.470    3.000
 CCH      HMB3   CMB    HMB2    109.470    3.000
 CCH      HMB3   CMB    HMB1    109.470    3.000
 CCH      HMB2   CMB    HMB1    109.470    3.000
 CCH      C2B    C1B    CHB     117.000    3.000
 CCH      C2B    C1B    NB      108.000    3.000
 CCH      CHB    C1B    NB      108.000    3.000
 CCH      C1B    CHB    HHB     120.000    3.000
 CCH      C1B    CHB    C4A     120.000    3.000
 CCH      HHB    CHB    C4A     120.000    3.000
 CCH      CHB    C4A    NA      108.000    3.000
 CCH      CHB    C4A    C3A     117.000    3.000
 CCH      NA     C4A    C3A     108.000    3.000
 CCH      C4A    NA     FE      126.000    3.000
 CCH      C4A    NA     C1A     108.000    3.000
 CCH      FE     NA     C1A     126.000    3.000
 CCH      C4A    C3A    CMA     126.000    3.000
 CCH      C4A    C3A    C2A     108.000    3.000
 CCH      CMA    C3A    C2A     126.000    3.000
 CCH      C3A    CMA    HMA3    109.470    3.000
 CCH      C3A    CMA    HMA2    109.470    3.000
 CCH      C3A    CMA    HMA1    109.470    3.000
 CCH      HMA3   CMA    HMA2    109.470    3.000
 CCH      HMA3   CMA    HMA1    109.470    3.000
 CCH      HMA2   CMA    HMA1    109.470    3.000
 CCH      C3A    C2A    C1A     108.000    3.000
 CCH      C3A    C2A    CAA     126.000    3.000
 CCH      C1A    C2A    CAA     126.000    3.000
 CCH      C2A    C1A    NA      108.000    3.000
 CCH      C2A    C1A    CHA     117.000    3.000
 CCH      NA     C1A    CHA     108.000    3.000
 CCH      C2A    CAA    HAA1    109.470    3.000
 CCH      C2A    CAA    HAA2    109.470    3.000
 CCH      C2A    CAA    CBA     109.470    3.000
 CCH      HAA1   CAA    HAA2    107.900    3.000
 CCH      HAA1   CAA    CBA     109.470    3.000
 CCH      HAA2   CAA    CBA     109.470    3.000
 CCH      CAA    CBA    HBA1    109.470    3.000
 CCH      CAA    CBA    HBA2    109.470    3.000
 CCH      CAA    CBA    CGA     109.470    3.000
 CCH      HBA1   CBA    HBA2    107.900    3.000
 CCH      HBA1   CBA    CGA     109.470    3.000
 CCH      HBA2   CBA    CGA     109.470    3.000
 CCH      CBA    CGA    O1A     118.500    3.000
 CCH      CBA    CGA    O2A     118.500    3.000
 CCH      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
 CCH      var_1    O2D    CGD    CBD    CAD       11.239   20.000   3
 CCH      var_2    CGD    CBD    CAD    C3D      179.529   20.000   3
 CCH      var_3    CBD    CAD    C3D    C2D      105.772   20.000   2
 CCH      CONST_1  CAD    C3D    C4D    CHA        0.000    0.000   0
 CCH      var_4    C3D    C4D    CHA    C1A      180.000   20.000   1
 CCH      CONST_2  CAD    C3D    C2D    C1D      180.000    0.000   0
 CCH      var_5    C3D    C2D    CMD    HMD1     -11.047   20.000   1
 CCH      CONST_3  C3D    C2D    C1D    CHD      180.000    0.000   0
 CCH      CONST_4  C2D    C1D    ND     FE      -150.000    0.000   0
 CCH      CONST_5  C1D    ND     C4D    C3D        0.000    0.000   0
 CCH      var_6    C2D    C1D    CHD    C4C      180.000   20.000   1
 CCH      var_7    C1D    CHD    C4C    C3C      180.000   20.000   1
 CCH      var_8    CHD    C4C    NC     FE        30.000   20.000   1
 CCH      CONST_6  C4C    NC     C1C    C2C        0.000    0.000   0
 CCH      var_9    C1C    NC     FE     NB         0.000   20.000   1
 CCH      var_10   C4A    NA     FE     NB         0.000   20.000   1
 CCH      var_11   C4B    NB     FE     NC         0.000   20.000   1
 CCH      var_12   C1D    ND     FE     NC         0.000   20.000   1
 CCH      CONST_7  CHD    C4C    C3C    C2C      180.000    0.000   0
 CCH      var_13   C4C    C3C    CAC    CBC      145.834   20.000   1
 CCH      CONST_8  C3C    CAC    CBC    HBC1      -0.030    0.000   0
 CCH      CONST_9  C4C    C3C    C2C    C1C        0.000    0.000   0
 CCH      var_14   C3C    C2C    CMC    HMC1      19.639   20.000   1
 CCH      CONST_10 C3C    C2C    C1C    CHC      180.000    0.000   0
 CCH      var_15   C2C    C1C    CHC    C4B      180.000   20.000   1
 CCH      var_16   C1C    CHC    C4B    C3B      180.000   20.000   1
 CCH      CONST_11 CHC    C4B    NB     FE       -30.000    0.000   0
 CCH      CONST_12 C4B    NB     C1B    C2B        0.000    0.000   0
 CCH      CONST_13 CHC    C4B    C3B    C2B      180.000    0.000   0
 CCH      var_17   C4B    C3B    CAB    OBB      145.171   20.000   1
 CCH      CONST_14 C4B    C3B    C2B    C1B        0.000    0.000   0
 CCH      var_18   C3B    C2B    CMB    HMB1       8.997   20.000   1
 CCH      CONST_15 C3B    C2B    C1B    CHB      180.000    0.000   0
 CCH      var_19   C2B    C1B    CHB    C4A      180.000   20.000   1
 CCH      var_20   C1B    CHB    C4A    C3A      180.000   20.000   1
 CCH      CONST_16 CHB    C4A    NA     FE         0.000    0.000   0
 CCH      CONST_17 C4A    NA     C1A    C2A        0.000    0.000   0
 CCH      CONST_18 CHB    C4A    C3A    C2A      180.000    0.000   0
 CCH      var_21   C4A    C3A    CMA    HMA1     179.969   20.000   1
 CCH      CONST_19 C4A    C3A    C2A    CAA      180.000    0.000   0
 CCH      CONST_20 C3A    C2A    C1A    NA         0.000    0.000   0
 CCH      var_22   C2A    C1A    CHA    C4D      180.000   20.000   1
 CCH      var_23   C3A    C2A    CAA    CBA      -82.988   20.000   2
 CCH      var_24   C2A    CAA    CBA    CGA     -178.277   20.000   3
 CCH      var_25   CAA    CBA    CGA    O2A       94.548   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
 CCH      chir_01  NC     FE     C1C    C4C       negativ
 CCH      chir_02  ND     FE     C4D    C1D       negativ
 CCH      chir_03  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
 CCH      plan-1    NA        0.020
 CCH      plan-1    FE        0.020
 CCH      plan-1    C1A       0.020
 CCH      plan-1    C4A       0.020
 CCH      plan-1    C2A       0.020
 CCH      plan-1    C3A       0.020
 CCH      plan-1    CHA       0.020
 CCH      plan-1    CHB       0.020
 CCH      plan-1    CAA       0.020
 CCH      plan-1    CMA       0.020
 CCH      plan-1    HHA       0.020
 CCH      plan-1    HHB       0.020
 CCH      plan-2    NB        0.020
 CCH      plan-2    FE        0.020
 CCH      plan-2    C1B       0.020
 CCH      plan-2    C4B       0.020
 CCH      plan-2    C2B       0.020
 CCH      plan-2    C3B       0.020
 CCH      plan-2    CHB       0.020
 CCH      plan-2    CHC       0.020
 CCH      plan-2    CMB       0.020
 CCH      plan-2    CAB       0.020
 CCH      plan-2    HHB       0.020
 CCH      plan-2    HHC       0.020
 CCH      plan-2    HAB       0.020
 CCH      plan-3    CHA       0.020
 CCH      plan-3    C1A       0.020
 CCH      plan-3    C4D       0.020
 CCH      plan-3    HHA       0.020
 CCH      plan-4    C4D       0.020
 CCH      plan-4    ND        0.020
 CCH      plan-4    CHA       0.020
 CCH      plan-4    C3D       0.020
 CCH      plan-4    C1D       0.020
 CCH      plan-4    C2D       0.020
 CCH      plan-4    CHD       0.020
 CCH      plan-4    CMD       0.020
 CCH      plan-4    CAD       0.020
 CCH      plan-4    HHA       0.020
 CCH      plan-4    HHD       0.020
 CCH      plan-5    CHB       0.020
 CCH      plan-5    C1B       0.020
 CCH      plan-5    C4A       0.020
 CCH      plan-5    HHB       0.020
 CCH      plan-6    C1C       0.020
 CCH      plan-6    NC        0.020
 CCH      plan-6    CHC       0.020
 CCH      plan-6    C2C       0.020
 CCH      plan-6    C4C       0.020
 CCH      plan-6    C3C       0.020
 CCH      plan-6    CHD       0.020
 CCH      plan-6    CMC       0.020
 CCH      plan-6    CAC       0.020
 CCH      plan-6    HHC       0.020
 CCH      plan-6    HHD       0.020
 CCH      plan-6    HAC       0.020
 CCH      plan-7    CHC       0.020
 CCH      plan-7    C1C       0.020
 CCH      plan-7    C4B       0.020
 CCH      plan-7    HHC       0.020
 CCH      plan-8    CHD       0.020
 CCH      plan-8    C1D       0.020
 CCH      plan-8    C4C       0.020
 CCH      plan-8    HHD       0.020
 CCH      plan-9    CGA       0.020
 CCH      plan-9    CBA       0.020
 CCH      plan-9    O1A       0.020
 CCH      plan-9    O2A       0.020
 CCH      plan-10   CAB       0.020
 CCH      plan-10   C3B       0.020
 CCH      plan-10   OBB       0.020
 CCH      plan-10   HAB       0.020
 CCH      plan-11   CAC       0.020
 CCH      plan-11   C3C       0.020
 CCH      plan-11   CBC       0.020
 CCH      plan-11   HAC       0.020
 CCH      plan-11   HBC1      0.020
 CCH      plan-11   HBC2      0.020
 CCH      plan-12   CGD       0.020
 CCH      plan-12   CBD       0.020
 CCH      plan-12   O1D       0.020
 CCH      plan-12   O2D       0.020
# ------------------------------------------------------
