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
FDE      FDE 'FE(III) DEUTEROPORPHYRIN IX         ' non-polymer        65  39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FDE
#
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
 FDE           O2D    O    OC       -0.500      0.000    0.000    0.000
 FDE           CGD    C    C         0.000     -0.438   -1.018   -0.580
 FDE           O1D    O    OC       -0.500     -0.725   -1.007   -1.798
 FDE           CBD    C    CH2       0.000     -0.678   -2.278    0.218
 FDE           HBD1   H    H         0.000     -1.403   -2.871   -0.344
 FDE           HBD2   H    H         0.000     -1.121   -1.968    1.166
 FDE           CAD    C    CH2       0.000      0.567   -3.116    0.486
 FDE           HAD1   H    H         0.000      1.280   -2.540    1.080
 FDE           HAD2   H    H         0.000      1.031   -3.401   -0.461
 FDE           C3D    C    CR5       0.000      0.165   -4.357    1.244
 FDE           C2D    C    CR5       0.000      0.170   -5.730    0.727
 FDE           CMD    C    CH3       0.000      0.589   -6.186   -0.669
 FDE           HMD3   H    H         0.000     -0.050   -5.750   -1.395
 FDE           HMD2   H    H         0.000      1.589   -5.885   -0.859
 FDE           HMD1   H    H         0.000      0.525   -7.242   -0.735
 FDE           C4D    C    CR5       0.000     -0.305   -4.462    2.603
 FDE           CHA    C    C1        0.000     -0.398   -3.403    3.456
 FDE           HHA    H    H         0.000     -0.017   -2.459    3.105
 FDE           ND     N    NR5       0.000     -0.576   -5.780    2.925
 FDE           C1D    C    CR5       0.000     -0.281   -6.538    1.816
 FDE           CHD    C    C1        0.000     -0.372   -7.873    1.744
 FDE           HHD    H    H         0.000     -0.176   -8.328    0.788
 FDE           C4C    C    CR5       0.000     -0.682   -8.688    2.752
 FDE           C3C    C    CR5       0.000     -0.611  -10.104    2.703
 FDE           CMF    C    CH3       0.000     -0.257  -11.011    1.546
 FDE           HMF3   H    H         0.000     -0.830  -10.742    0.696
 FDE           HMF2   H    H         0.000      0.773  -10.913    1.320
 FDE           HMF1   H    H         0.000     -0.467  -12.017    1.807
 FDE           C2C    C    CR15      0.000     -0.953  -10.556    3.863
 FDE           H2C    H    H         0.000     -1.010  -11.604    4.133
 FDE           FE     FE   FE        0.000     -1.240   -6.432    4.708
 FDE           NA     N    NT        0.000     -1.440   -4.546    5.312
 FDE           C1A    C    CR5       0.000     -0.928   -3.426    4.713
 FDE           NC     N    NR5       0.000     -1.057   -8.303    4.022
 FDE           C1C    C    CR5       0.000     -1.251   -9.445    4.754
 FDE           CHC    C    C1        0.000     -1.680   -9.483    6.072
 FDE           HHC    H    H         0.000     -1.692  -10.446    6.552
 FDE           C4B    C    CR5       0.000     -2.095   -8.404    6.827
 FDE           C3B    C    CR5       0.000     -2.704   -8.432    8.137
 FDE           CME    C    CH3       0.000     -3.020   -9.646    9.034
 FDE           HME3   H    H         0.000     -4.029   -9.944    8.894
 FDE           HME2   H    H         0.000     -2.381  -10.456    8.783
 FDE           HME1   H    H         0.000     -2.871   -9.390   10.053
 FDE           C2B    C    CR15      0.000     -2.942   -7.176    8.503
 FDE           H2B    H    H         0.000     -2.990   -6.405    9.261
 FDE           NB     N    NR5       0.000     -1.966   -7.089    6.421
 FDE           C1B    C    CR5       0.000     -3.147   -7.780    6.593
 FDE           CHB    C    C1        0.000     -4.077   -8.055    5.590
 FDE           HHB    H    H         0.000     -4.912   -8.685    5.845
 FDE           C4A    C    CR5       0.000     -4.007   -7.584    4.306
 FDE           C3A    C    CR5       0.000     -5.063   -7.622    3.327
 FDE           CMA    C    CH3       0.000     -6.443   -8.189    3.546
 FDE           HMA3   H    H         0.000     -6.962   -7.594    4.252
 FDE           HMA2   H    H         0.000     -6.973   -8.193    2.629
 FDE           HMA1   H    H         0.000     -6.363   -9.180    3.911
 FDE           C2A    C    CR5       0.000     -4.620   -7.078    2.217
 FDE           CAA    C    CH2       0.000     -5.391   -6.893    0.912
 FDE           HAA1   H    H         0.000     -5.863   -7.840    0.644
 FDE           HAA2   H    H         0.000     -4.690   -6.601    0.127
 FDE           CBA    C    CH2       0.000     -6.461   -5.816    1.068
 FDE           HBA1   H    H         0.000     -5.952   -4.909    1.404
 FDE           HBA2   H    H         0.000     -7.145   -6.158    1.847
 FDE           CGA    C    C         0.000     -7.234   -5.523   -0.187
 FDE           O1A    O    OC       -0.500     -6.792   -5.812   -1.321
 FDE           O2A    O    OC       -0.500     -8.376   -5.032   -0.043
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
 FDE      O2D    n/a    CGD    START
 FDE      CGD    O2D    CBD    .
 FDE      O1D    CGD    .      .
 FDE      CBD    CGD    CAD    .
 FDE      HBD1   CBD    .      .
 FDE      HBD2   CBD    .      .
 FDE      CAD    CBD    C3D    .
 FDE      HAD1   CAD    .      .
 FDE      HAD2   CAD    .      .
 FDE      C3D    CAD    C4D    .
 FDE      C2D    C3D    CMD    .
 FDE      CMD    C2D    HMD1   .
 FDE      HMD3   CMD    .      .
 FDE      HMD2   CMD    .      .
 FDE      HMD1   CMD    .      .
 FDE      C4D    C3D    ND     .
 FDE      CHA    C4D    HHA    .
 FDE      HHA    CHA    .      .
 FDE      ND     C4D    FE     .
 FDE      C1D    ND     CHD    .
 FDE      CHD    C1D    C4C    .
 FDE      HHD    CHD    .      .
 FDE      C4C    CHD    C3C    .
 FDE      C3C    C4C    C2C    .
 FDE      CMF    C3C    HMF1   .
 FDE      HMF3   CMF    .      .
 FDE      HMF2   CMF    .      .
 FDE      HMF1   CMF    .      .
 FDE      C2C    C3C    H2C    .
 FDE      H2C    C2C    .      .
 FDE      FE     ND     NB     .
 FDE      NA     FE     C1A    .
 FDE      C1A    NA     .      .
 FDE      NC     FE     C1C    .
 FDE      C1C    NC     CHC    .
 FDE      CHC    C1C    C4B    .
 FDE      HHC    CHC    .      .
 FDE      C4B    CHC    C3B    .
 FDE      C3B    C4B    C2B    .
 FDE      CME    C3B    HME1   .
 FDE      HME3   CME    .      .
 FDE      HME2   CME    .      .
 FDE      HME1   CME    .      .
 FDE      C2B    C3B    H2B    .
 FDE      H2B    C2B    .      .
 FDE      NB     FE     C1B    .
 FDE      C1B    NB     CHB    .
 FDE      CHB    C1B    C4A    .
 FDE      HHB    CHB    .      .
 FDE      C4A    CHB    C3A    .
 FDE      C3A    C4A    C2A    .
 FDE      CMA    C3A    HMA1   .
 FDE      HMA3   CMA    .      .
 FDE      HMA2   CMA    .      .
 FDE      HMA1   CMA    .      .
 FDE      C2A    C3A    CAA    .
 FDE      CAA    C2A    CBA    .
 FDE      HAA1   CAA    .      .
 FDE      HAA2   CAA    .      .
 FDE      CBA    CAA    CGA    .
 FDE      HBA1   CBA    .      .
 FDE      HBA2   CBA    .      .
 FDE      CGA    CBA    O2A    .
 FDE      O1A    CGA    .      .
 FDE      O2A    CGA    .      END
 FDE      CHA    C1A    .    ADD
 FDE      C1A    C2A    .    ADD
 FDE      C4A    NA     .    ADD
 FDE      C1B    C2B    .    ADD
 FDE      C4B    NB     .    ADD
 FDE      C1C    C2C    .    ADD
 FDE      C4C    NC     .    ADD
 FDE      C1D    C2D    .    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
 FDE      CHA    C1A       single      1.483    0.020
 FDE      CHA    C4D       double      1.483    0.020
 FDE      HHA    CHA       single      1.077    0.020
 FDE      C1A    C2A       single      1.490    0.020
 FDE      C1A    NA        double      1.455    0.020
 FDE      CAA    C2A       single      1.510    0.020
 FDE      C2A    C3A       double      1.490    0.020
 FDE      CBA    CAA       single      1.524    0.020
 FDE      HAA1   CAA       single      1.092    0.020
 FDE      HAA2   CAA       single      1.092    0.020
 FDE      CGA    CBA       single      1.510    0.020
 FDE      HBA1   CBA       single      1.092    0.020
 FDE      HBA2   CBA       single      1.092    0.020
 FDE      O1A    CGA       deloc       1.250    0.020
 FDE      O2A    CGA       deloc       1.250    0.020
 FDE      CMA    C3A       single      1.506    0.020
 FDE      C3A    C4A       single      1.490    0.020
 FDE      HMA1   CMA       single      1.059    0.020
 FDE      HMA2   CMA       single      1.059    0.020
 FDE      HMA3   CMA       single      1.059    0.020
 FDE      C4A    NA        single      1.455    0.020
 FDE      C4A    CHB       double      1.483    0.020
 FDE      NA     FE        single      1.945    0.020
 FDE      CHB    C1B       single      1.483    0.020
 FDE      HHB    CHB       single      1.077    0.020
 FDE      C1B    C2B       double      1.387    0.020
 FDE      C1B    NB        single      1.337    0.020
 FDE      C2B    C3B       single      1.387    0.020
 FDE      H2B    C2B       single      1.083    0.020
 FDE      CME    C3B       single      1.506    0.020
 FDE      C3B    C4B       double      1.490    0.020
 FDE      HME1   CME       single      1.059    0.020
 FDE      HME2   CME       single      1.059    0.020
 FDE      HME3   CME       single      1.059    0.020
 FDE      C4B    NB        single      1.337    0.020
 FDE      C4B    CHC       single      1.483    0.020
 FDE      NB     FE        single      2.090    0.020
 FDE      CHC    C1C       double      1.483    0.020
 FDE      HHC    CHC       single      1.077    0.020
 FDE      C1C    C2C       single      1.387    0.020
 FDE      C1C    NC        single      1.337    0.020
 FDE      C2C    C3C       double      1.387    0.020
 FDE      H2C    C2C       single      1.083    0.020
 FDE      CMF    C3C       single      1.506    0.020
 FDE      C3C    C4C       single      1.490    0.020
 FDE      HMF1   CMF       single      1.059    0.020
 FDE      HMF2   CMF       single      1.059    0.020
 FDE      HMF3   CMF       single      1.059    0.020
 FDE      C4C    NC        double      1.337    0.020
 FDE      C4C    CHD       single      1.483    0.020
 FDE      NC     FE        single      2.090    0.020
 FDE      CHD    C1D       double      1.483    0.020
 FDE      HHD    CHD       single      1.077    0.020
 FDE      C1D    C2D       single      1.490    0.020
 FDE      C1D    ND        single      1.337    0.020
 FDE      CMD    C2D       single      1.506    0.020
 FDE      C2D    C3D       double      1.490    0.020
 FDE      HMD1   CMD       single      1.059    0.020
 FDE      HMD2   CMD       single      1.059    0.020
 FDE      HMD3   CMD       single      1.059    0.020
 FDE      C3D    CAD       single      1.510    0.020
 FDE      C4D    C3D       single      1.490    0.020
 FDE      CAD    CBD       single      1.524    0.020
 FDE      HAD1   CAD       single      1.092    0.020
 FDE      HAD2   CAD       single      1.092    0.020
 FDE      CBD    CGD       single      1.510    0.020
 FDE      HBD1   CBD       single      1.092    0.020
 FDE      HBD2   CBD       single      1.092    0.020
 FDE      O1D    CGD       deloc       1.250    0.020
 FDE      CGD    O2D       deloc       1.250    0.020
 FDE      ND     C4D       single      1.337    0.020
 FDE      FE     ND        single      2.090    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
 FDE      O2D    CGD    O1D     123.000    3.000
 FDE      O2D    CGD    CBD     118.500    3.000
 FDE      O1D    CGD    CBD     118.500    3.000
 FDE      CGD    CBD    HBD1    109.470    3.000
 FDE      CGD    CBD    HBD2    109.470    3.000
 FDE      CGD    CBD    CAD     109.470    3.000
 FDE      HBD1   CBD    HBD2    107.900    3.000
 FDE      HBD1   CBD    CAD     109.470    3.000
 FDE      HBD2   CBD    CAD     109.470    3.000
 FDE      CBD    CAD    HAD1    109.470    3.000
 FDE      CBD    CAD    HAD2    109.470    3.000
 FDE      CBD    CAD    C3D     109.470    3.000
 FDE      HAD1   CAD    HAD2    107.900    3.000
 FDE      HAD1   CAD    C3D     109.470    3.000
 FDE      HAD2   CAD    C3D     109.470    3.000
 FDE      CAD    C3D    C2D     126.000    3.000
 FDE      CAD    C3D    C4D     126.000    3.000
 FDE      C2D    C3D    C4D     108.000    3.000
 FDE      C3D    C2D    CMD     126.000    3.000
 FDE      C3D    C2D    C1D     108.000    3.000
 FDE      CMD    C2D    C1D     126.000    3.000
 FDE      C2D    CMD    HMD3    109.470    3.000
 FDE      C2D    CMD    HMD2    109.470    3.000
 FDE      C2D    CMD    HMD1    109.470    3.000
 FDE      HMD3   CMD    HMD2    109.470    3.000
 FDE      HMD3   CMD    HMD1    109.470    3.000
 FDE      HMD2   CMD    HMD1    109.470    3.000
 FDE      C3D    C4D    CHA     117.000    3.000
 FDE      C3D    C4D    ND      108.000    3.000
 FDE      CHA    C4D    ND      108.000    3.000
 FDE      C4D    CHA    HHA     120.000    3.000
 FDE      C4D    CHA    C1A     120.000    3.000
 FDE      HHA    CHA    C1A     120.000    3.000
 FDE      C4D    ND     C1D     108.000    3.000
 FDE      C4D    ND     FE      126.000    3.000
 FDE      C1D    ND     FE      126.000    3.000
 FDE      ND     C1D    CHD     108.000    3.000
 FDE      ND     C1D    C2D     108.000    3.000
 FDE      CHD    C1D    C2D     117.000    3.000
 FDE      C1D    CHD    HHD     120.000    3.000
 FDE      C1D    CHD    C4C     120.000    3.000
 FDE      HHD    CHD    C4C     120.000    3.000
 FDE      CHD    C4C    C3C     117.000    3.000
 FDE      CHD    C4C    NC      108.000    3.000
 FDE      C3C    C4C    NC      108.000    3.000
 FDE      C4C    C3C    CMF     126.000    3.000
 FDE      C4C    C3C    C2C     108.000    3.000
 FDE      CMF    C3C    C2C     108.000    3.000
 FDE      C3C    CMF    HMF3    109.470    3.000
 FDE      C3C    CMF    HMF2    109.470    3.000
 FDE      C3C    CMF    HMF1    109.470    3.000
 FDE      HMF3   CMF    HMF2    109.470    3.000
 FDE      HMF3   CMF    HMF1    109.470    3.000
 FDE      HMF2   CMF    HMF1    109.470    3.000
 FDE      C3C    C2C    H2C     126.000    3.000
 FDE      C3C    C2C    C1C     108.000    3.000
 FDE      H2C    C2C    C1C     126.000    3.000
 FDE      ND     FE     NA       90.000    3.000
 FDE      ND     FE     NC       90.000    3.000
 FDE      ND     FE     NB      180.000    3.000
 FDE      NA     FE     NC      180.000    3.000
 FDE      NA     FE     NB       90.000    3.000
 FDE      NC     FE     NB       90.000    3.000
 FDE      FE     NA     C1A     109.500    3.000
 FDE      FE     NA     C4A     109.500    3.000
 FDE      C1A    NA     C4A     109.500    3.000
 FDE      NA     C1A    CHA     108.000    3.000
 FDE      NA     C1A    C2A     108.000    3.000
 FDE      CHA    C1A    C2A     117.000    3.000
 FDE      FE     NC     C1C     126.000    3.000
 FDE      FE     NC     C4C     126.000    3.000
 FDE      C1C    NC     C4C     108.000    3.000
 FDE      NC     C1C    CHC     108.000    3.000
 FDE      NC     C1C    C2C     108.000    3.000
 FDE      CHC    C1C    C2C     108.000    3.000
 FDE      C1C    CHC    HHC     120.000    3.000
 FDE      C1C    CHC    C4B     120.000    3.000
 FDE      HHC    CHC    C4B     120.000    3.000
 FDE      CHC    C4B    C3B     117.000    3.000
 FDE      CHC    C4B    NB      108.000    3.000
 FDE      C3B    C4B    NB      108.000    3.000
 FDE      C4B    C3B    CME     126.000    3.000
 FDE      C4B    C3B    C2B     108.000    3.000
 FDE      CME    C3B    C2B     108.000    3.000
 FDE      C3B    CME    HME3    109.470    3.000
 FDE      C3B    CME    HME2    109.470    3.000
 FDE      C3B    CME    HME1    109.470    3.000
 FDE      HME3   CME    HME2    109.470    3.000
 FDE      HME3   CME    HME1    109.470    3.000
 FDE      HME2   CME    HME1    109.470    3.000
 FDE      C3B    C2B    H2B     126.000    3.000
 FDE      C3B    C2B    C1B     108.000    3.000
 FDE      H2B    C2B    C1B     126.000    3.000
 FDE      FE     NB     C1B     126.000    3.000
 FDE      FE     NB     C4B     126.000    3.000
 FDE      C1B    NB     C4B     108.000    3.000
 FDE      NB     C1B    CHB     108.000    3.000
 FDE      NB     C1B    C2B     108.000    3.000
 FDE      CHB    C1B    C2B     108.000    3.000
 FDE      C1B    CHB    HHB     120.000    3.000
 FDE      C1B    CHB    C4A     120.000    3.000
 FDE      HHB    CHB    C4A     120.000    3.000
 FDE      CHB    C4A    C3A     117.000    3.000
 FDE      CHB    C4A    NA      108.000    3.000
 FDE      C3A    C4A    NA      108.000    3.000
 FDE      C4A    C3A    CMA     126.000    3.000
 FDE      C4A    C3A    C2A     108.000    3.000
 FDE      CMA    C3A    C2A     126.000    3.000
 FDE      C3A    CMA    HMA3    109.470    3.000
 FDE      C3A    CMA    HMA2    109.470    3.000
 FDE      C3A    CMA    HMA1    109.470    3.000
 FDE      HMA3   CMA    HMA2    109.470    3.000
 FDE      HMA3   CMA    HMA1    109.470    3.000
 FDE      HMA2   CMA    HMA1    109.470    3.000
 FDE      C3A    C2A    CAA     126.000    3.000
 FDE      C3A    C2A    C1A     108.000    3.000
 FDE      CAA    C2A    C1A     126.000    3.000
 FDE      C2A    CAA    HAA1    109.470    3.000
 FDE      C2A    CAA    HAA2    109.470    3.000
 FDE      C2A    CAA    CBA     109.470    3.000
 FDE      HAA1   CAA    HAA2    107.900    3.000
 FDE      HAA1   CAA    CBA     109.470    3.000
 FDE      HAA2   CAA    CBA     109.470    3.000
 FDE      CAA    CBA    HBA1    109.470    3.000
 FDE      CAA    CBA    HBA2    109.470    3.000
 FDE      CAA    CBA    CGA     109.470    3.000
 FDE      HBA1   CBA    HBA2    107.900    3.000
 FDE      HBA1   CBA    CGA     109.470    3.000
 FDE      HBA2   CBA    CGA     109.470    3.000
 FDE      CBA    CGA    O1A     118.500    3.000
 FDE      CBA    CGA    O2A     118.500    3.000
 FDE      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
 FDE      var_1    O2D    CGD    CBD    CAD      -80.760   20.000   3
 FDE      var_2    CGD    CBD    CAD    C3D     -178.038   20.000   3
 FDE      var_3    CBD    CAD    C3D    C4D      -69.434   20.000   2
 FDE      CONST_1  CAD    C3D    C2D    CMD        0.000    0.000   0
 FDE      var_4    C3D    C2D    CMD    HMD1     177.590   20.000   1
 FDE      CONST_2  CAD    C3D    C4D    ND       180.000    0.000   0
 FDE      var_5    C3D    C4D    CHA    C1A      180.000   20.000   1
 FDE      var_6    C4D    CHA    C1A    NA         0.000   20.000   1
 FDE      CONST_3  C3D    C4D    ND     FE       180.000    0.000   0
 FDE      CONST_4  C4D    ND     C1D    CHD      180.000    0.000   0
 FDE      CONST_5  ND     C1D    C2D    C3D        0.000    0.000   0
 FDE      var_7    ND     C1D    CHD    C4C        0.000   20.000   1
 FDE      var_8    C1D    CHD    C4C    C3C      180.000   20.000   1
 FDE      CONST_6  CHD    C4C    NC     FE         0.000    0.000   0
 FDE      CONST_7  CHD    C4C    C3C    C2C      180.000    0.000   0
 FDE      var_9    C4C    C3C    CMF    HMF1    -170.057   20.000   1
 FDE      CONST_8  C4C    C3C    C2C    C1C        0.000    0.000   0
 FDE      var_10   C4D    ND     FE     NA         0.000   20.000   1
 FDE      var_11   C1A    NA     FE     ND         0.000   20.000   1
 FDE      var_12   FE     NA     C1A    CHA        0.000   20.000   1
 FDE      CONST_9  NA     C1A    C2A    C3A        0.000    0.000   0
 FDE      var_13   C4C    NC     FE     ND         0.000   20.000   1
 FDE      CONST_10 FE     NC     C1C    CHC        0.000    0.000   0
 FDE      CONST_11 NC     C1C    C2C    C3C        0.000    0.000   0
 FDE      var_14   NC     C1C    CHC    C4B        0.000   20.000   1
 FDE      var_15   C1C    CHC    C4B    C3B      180.000   20.000   1
 FDE      CONST_12 CHC    C4B    NB     FE         0.000    0.000   0
 FDE      CONST_13 CHC    C4B    C3B    C2B      180.000    0.000   0
 FDE      var_16   C4B    C3B    CME    HME1     144.265   20.000   1
 FDE      CONST_14 C4B    C3B    C2B    C1B        0.000    0.000   0
 FDE      var_17   C1B    NB     FE     NA         0.000   20.000   1
 FDE      CONST_15 FE     NB     C1B    CHB        0.000    0.000   0
 FDE      CONST_16 NB     C1B    C2B    C3B        0.000    0.000   0
 FDE      var_18   NB     C1B    CHB    C4A        0.000   20.000   1
 FDE      var_19   C1B    CHB    C4A    C3A      180.000   20.000   1
 FDE      var_20   CHB    C4A    NA     FE         0.000   20.000   1
 FDE      CONST_17 CHB    C4A    C3A    C2A      180.000    0.000   0
 FDE      var_21   C4A    C3A    CMA    HMA1     -53.236   20.000   1
 FDE      CONST_18 C4A    C3A    C2A    CAA      180.000    0.000   0
 FDE      var_22   C3A    C2A    CAA    CBA       71.058   20.000   2
 FDE      var_23   C2A    CAA    CBA    CGA      177.546   20.000   3
 FDE      var_24   CAA    CBA    CGA    O2A      155.906   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
 FDE      chir_01  NA     C1A    C4A    FE        positiv
 FDE      chir_02  FE     ND     NB     NA        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
 FDE      plan-1    CHA       0.020
 FDE      plan-1    C1A       0.020
 FDE      plan-1    C4D       0.020
 FDE      plan-1    HHA       0.020
 FDE      plan-2    C1A       0.020
 FDE      plan-2    CHA       0.020
 FDE      plan-2    C2A       0.020
 FDE      plan-2    NA        0.020
 FDE      plan-2    C3A       0.020
 FDE      plan-2    C4A       0.020
 FDE      plan-2    CAA       0.020
 FDE      plan-2    CMA       0.020
 FDE      plan-2    CHB       0.020
 FDE      plan-2    HHA       0.020
 FDE      plan-2    HHB       0.020
 FDE      plan-3    CGA       0.020
 FDE      plan-3    CBA       0.020
 FDE      plan-3    O1A       0.020
 FDE      plan-3    O2A       0.020
 FDE      plan-4    CHB       0.020
 FDE      plan-4    C4A       0.020
 FDE      plan-4    C1B       0.020
 FDE      plan-4    HHB       0.020
 FDE      plan-5    C1B       0.020
 FDE      plan-5    CHB       0.020
 FDE      plan-5    C2B       0.020
 FDE      plan-5    NB        0.020
 FDE      plan-5    C3B       0.020
 FDE      plan-5    C4B       0.020
 FDE      plan-5    H2B       0.020
 FDE      plan-5    CME       0.020
 FDE      plan-5    CHC       0.020
 FDE      plan-5    FE        0.020
 FDE      plan-5    HHB       0.020
 FDE      plan-5    HHC       0.020
 FDE      plan-6    CHC       0.020
 FDE      plan-6    C4B       0.020
 FDE      plan-6    C1C       0.020
 FDE      plan-6    HHC       0.020
 FDE      plan-7    C1C       0.020
 FDE      plan-7    CHC       0.020
 FDE      plan-7    C2C       0.020
 FDE      plan-7    NC        0.020
 FDE      plan-7    C3C       0.020
 FDE      plan-7    C4C       0.020
 FDE      plan-7    H2C       0.020
 FDE      plan-7    CMF       0.020
 FDE      plan-7    CHD       0.020
 FDE      plan-7    FE        0.020
 FDE      plan-7    HHC       0.020
 FDE      plan-7    HHD       0.020
 FDE      plan-8    CHD       0.020
 FDE      plan-8    C4C       0.020
 FDE      plan-8    C1D       0.020
 FDE      plan-8    HHD       0.020
 FDE      plan-9    C1D       0.020
 FDE      plan-9    CHD       0.020
 FDE      plan-9    C2D       0.020
 FDE      plan-9    ND        0.020
 FDE      plan-9    C3D       0.020
 FDE      plan-9    C4D       0.020
 FDE      plan-9    CMD       0.020
 FDE      plan-9    CAD       0.020
 FDE      plan-9    CHA       0.020
 FDE      plan-9    FE        0.020
 FDE      plan-9    HHD       0.020
 FDE      plan-9    HHA       0.020
 FDE      plan-10   CGD       0.020
 FDE      plan-10   CBD       0.020
 FDE      plan-10   O1D       0.020
 FDE      plan-10   O2D       0.020
# ------------------------------------------------------
