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
HEM      HEM 'PROTOPORPHYRIN IX CONTAINING FE     ' non-polymer        73  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HEM
#
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
 HEM           O2D    O    OC       -0.500     -6.891    2.752   -0.719
 HEM           CGD    C    C         0.000     -6.032    2.706    0.189
 HEM           O1D    O    OC       -0.500     -6.384    2.778    1.387
 HEM           CBD    C    CH2       0.000     -4.573    2.563   -0.160
 HEM           HBD    H    H         0.000     -4.263    3.408   -0.775
 HEM           HBDA   H    H         0.000     -4.422    1.636   -0.715
 HEM           CAD    C    CH2       0.000     -3.741    2.532    1.123
 HEM           HAD    H    H         0.000     -4.054    1.687    1.737
 HEM           HADA   H    H         0.000     -3.894    3.459    1.677
 HEM           C3D    C    CR5       0.000     -2.283    2.389    0.774
 HEM           C2D    C    CR5       0.000     -1.382    3.388    0.641
 HEM           CMD    C    CH3       0.000     -1.639    4.863    0.811
 HEM           HMDB   H    H         0.000     -2.394    5.185    0.094
 HEM           HMDA   H    H         0.000     -1.994    5.056    1.823
 HEM           HMD    H    H         0.000     -0.715    5.415    0.639
 HEM           C4D    C    CR5       0.000     -1.561    1.137    0.511
 HEM           CHA    C    C1        0.000     -2.161   -0.125    0.490
 HEM           HHA    H    H         0.000     -3.246   -0.186    0.563
 HEM           ND     N    NR5       1.000     -0.276    1.431    0.298
 HEM           C1D    C    CR5       0.000     -0.102    2.753    0.298
 HEM           CHD    C    C1        0.000      1.075    3.460    0.018
 HEM           HHD    H    H         0.000      1.019    4.543   -0.081
 HEM           FE     FE   FE        0.000      1.010    0.157   -0.060
 HEM           NB     N    NR5       1.000      2.820   -1.386    0.207
 HEM           C4B    C    CR5       0.000      4.117   -1.079    0.139
 HEM           C3B    C    CR5       0.000      4.874   -2.341    0.314
 HEM           CAB    C    C1        0.000      6.339   -2.497    0.365
 HEM           HAB    H    H         0.000      6.927   -1.863    1.011
 HEM           CBB    C    C2        0.000      6.935   -3.419   -0.385
 HEM           HBBA   H    H         0.000      6.359   -3.986   -1.101
 HEM           HBB    H    H         0.000      7.994   -3.600   -0.277
 HEM           C2B    C    CR5       0.000      3.937   -3.328    0.418
 HEM           CMB    C    CH3       0.000      4.203   -4.798    0.613
 HEM           HMBB   H    H         0.000      4.793   -5.175   -0.222
 HEM           HMBA   H    H         0.000      4.752   -4.948    1.543
 HEM           HMB    H    H         0.000      3.256   -5.336    0.660
 HEM           C1B    C    CR5       0.000      2.664   -2.707    0.308
 HEM           CHB    C    C1        0.000      1.458   -3.419    0.306
 HEM           HHB    H    H         0.000      1.498   -4.508    0.311
 HEM           NC     N    NT        0.000      2.604    1.506   -0.033
 HEM           C4C    C    CR5       0.000      2.304    2.846   -0.139
 HEM           C3C    C    CR5       0.000      3.510    3.536   -0.437
 HEM           CAC    C    C1        0.000      3.649    4.981   -0.692
 HEM           HAC    H    H         0.000      3.302    5.694    0.041
 HEM           CBC    C    C2        0.000      4.201    5.407   -1.823
 HEM           HBCA   H    H         0.000      4.236    6.464   -2.041
 HEM           HBC    H    H         0.000      4.614    4.696   -2.523
 HEM           C2C    C    CR5       0.000      4.531    2.601   -0.445
 HEM           CMC    C    CH3       0.000      5.991    2.880   -0.697
 HEM           HMCB   H    H         0.000      6.112    3.316   -1.688
 HEM           HMCA   H    H         0.000      6.363    3.576    0.054
 HEM           HMC    H    H         0.000      6.554    1.949   -0.639
 HEM           C1C    C    CR5       0.000      3.964    1.345   -0.174
 HEM           CHC    C    C1        0.000      4.701    0.169   -0.069
 HEM           HHC    H    H         0.000      5.786    0.227   -0.153
 HEM           NA     N    NT        0.000     -0.068   -1.456    0.321
 HEM           C1A    C    CR5       0.000     -1.436   -1.305    0.380
 HEM           C4A    C    CR5       0.000      0.216   -2.803    0.298
 HEM           C3A    C    CR5       0.000     -1.009   -3.500    0.270
 HEM           CMA    C    CH3       0.000     -1.175   -4.996    0.197
 HEM           HMAB   H    H         0.000     -0.328   -5.480    0.683
 HEM           HMAA   H    H         0.000     -2.097   -5.284    0.702
 HEM           HMA    H    H         0.000     -1.220   -5.306   -0.847
 HEM           C2A    C    CR5       0.000     -2.015   -2.587    0.320
 HEM           CAA    C    CH2       0.000     -3.490   -2.893    0.314
 HEM           HAA    H    H         0.000     -4.023   -2.122    0.871
 HEM           HAAA   H    H         0.000     -3.662   -3.862    0.783
 HEM           CBA    C    CH2       0.000     -3.998   -2.926   -1.129
 HEM           HBA    H    H         0.000     -3.463   -3.697   -1.684
 HEM           HBAA   H    H         0.000     -3.825   -1.957   -1.596
 HEM           CGA    C    C         0.000     -5.473   -3.232   -1.136
 HEM           O1A    O    OC       -0.500     -6.080   -3.411   -0.057
 HEM           O2A    O    OC       -0.500     -6.092   -3.306   -2.221
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
 HEM      O2D    n/a    CGD    START
 HEM      CGD    O2D    CBD    .
 HEM      O1D    CGD    .      .
 HEM      CBD    CGD    CAD    .
 HEM      HBD    CBD    .      .
 HEM      HBDA   CBD    .      .
 HEM      CAD    CBD    C3D    .
 HEM      HAD    CAD    .      .
 HEM      HADA   CAD    .      .
 HEM      C3D    CAD    C4D    .
 HEM      C2D    C3D    CMD    .
 HEM      CMD    C2D    HMD    .
 HEM      HMDB   CMD    .      .
 HEM      HMDA   CMD    .      .
 HEM      HMD    CMD    .      .
 HEM      C4D    C3D    ND     .
 HEM      CHA    C4D    HHA    .
 HEM      HHA    CHA    .      .
 HEM      ND     C4D    FE     .
 HEM      C1D    ND     CHD    .
 HEM      CHD    C1D    HHD    .
 HEM      HHD    CHD    .      .
 HEM      FE     ND     NA     .
 HEM      NB     FE     C1B    .
 HEM      C4B    NB     C3B    .
 HEM      C3B    C4B    C2B    .
 HEM      CAB    C3B    CBB    .
 HEM      HAB    CAB    .      .
 HEM      CBB    CAB    HBB    .
 HEM      HBBA   CBB    .      .
 HEM      HBB    CBB    .      .
 HEM      C2B    C3B    CMB    .
 HEM      CMB    C2B    HMB    .
 HEM      HMBB   CMB    .      .
 HEM      HMBA   CMB    .      .
 HEM      HMB    CMB    .      .
 HEM      C1B    NB     CHB    .
 HEM      CHB    C1B    HHB    .
 HEM      HHB    CHB    .      .
 HEM      NC     FE     C1C    .
 HEM      C4C    NC     C3C    .
 HEM      C3C    C4C    C2C    .
 HEM      CAC    C3C    CBC    .
 HEM      HAC    CAC    .      .
 HEM      CBC    CAC    HBC    .
 HEM      HBCA   CBC    .      .
 HEM      HBC    CBC    .      .
 HEM      C2C    C3C    CMC    .
 HEM      CMC    C2C    HMC    .
 HEM      HMCB   CMC    .      .
 HEM      HMCA   CMC    .      .
 HEM      HMC    CMC    .      .
 HEM      C1C    NC     CHC    .
 HEM      CHC    C1C    HHC    .
 HEM      HHC    CHC    .      .
 HEM      NA     FE     C4A    .
 HEM      C1A    NA     .      .
 HEM      C4A    NA     C3A    .
 HEM      C3A    C4A    C2A    .
 HEM      CMA    C3A    HMA    .
 HEM      HMAB   CMA    .      .
 HEM      HMAA   CMA    .      .
 HEM      HMA    CMA    .      .
 HEM      C2A    C3A    CAA    .
 HEM      CAA    C2A    CBA    .
 HEM      HAA    CAA    .      .
 HEM      HAAA   CAA    .      .
 HEM      CBA    CAA    CGA    .
 HEM      HBA    CBA    .      .
 HEM      HBAA   CBA    .      .
 HEM      CGA    CBA    O2A    .
 HEM      O1A    CGA    .      .
 HEM      O2A    CGA    .      END
 HEM      CHA    C1A    .    ADD
 HEM      CHB    C4A    .    ADD
 HEM      CHC    C4B    .    ADD
 HEM      CHD    C4C    .    ADD
 HEM      C1A    C2A    .    ADD
 HEM      C1B    C2B    .    ADD
 HEM      C1C    C2C    .    ADD
 HEM      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
 HEM      CHA    C1A       single      1.389    0.020
 HEM      CHA    C4D       double      1.398    0.020
 HEM      HHA    CHA       single      1.090    0.020
 HEM      CHB    C4A       single      1.386    0.020
 HEM      CHB    C1B       double      1.400    0.020
 HEM      HHB    CHB       single      1.090    0.020
 HEM      CHC    C4B       single      1.393    0.020
 HEM      CHC    C1C       double      1.392    0.020
 HEM      HHC    CHC       single      1.090    0.020
 HEM      CHD    C4C       double      1.383    0.020
 HEM      CHD    C1D       single      1.401    0.020
 HEM      HHD    CHD       single      1.089    0.020
 HEM      C1A    C2A       double      1.408    0.020
 HEM      C1A    NA        single      1.378    0.020
 HEM      C2A    C3A       single      1.359    0.020
 HEM      CAA    C2A       single      1.506    0.020
 HEM      C3A    C4A       double      1.410    0.020
 HEM      CMA    C3A       single      1.507    0.020
 HEM      C4A    NA        single      1.377    0.020
 HEM      HMA    CMA       single      1.090    0.020
 HEM      HMAA   CMA       single      1.090    0.020
 HEM      HMAB   CMA       single      1.090    0.020
 HEM      CBA    CAA       single      1.530    0.020
 HEM      HAA    CAA       single      1.090    0.020
 HEM      HAAA   CAA       single      1.090    0.020
 HEM      CGA    CBA       single      1.506    0.020
 HEM      HBA    CBA       single      1.091    0.020
 HEM      HBAA   CBA       single      1.090    0.020
 HEM      O1A    CGA       deloc       1.251    0.020
 HEM      O2A    CGA       deloc       1.251    0.020
 HEM      C1B    C2B       single      1.421    0.020
 HEM      C1B    NB        single      1.334    0.020
 HEM      C2B    C3B       double      1.365    0.020
 HEM      CMB    C2B       single      1.507    0.020
 HEM      C3B    C4B       single      1.482    0.020
 HEM      CAB    C3B       single      1.474    0.020
 HEM      C4B    NB        double      1.335    0.020
 HEM      HMB    CMB       single      1.090    0.020
 HEM      HMBA   CMB       single      1.090    0.020
 HEM      HMBB   CMB       single      1.090    0.020
 HEM      CBB    CAB       double      1.330    0.020
 HEM      HAB    CAB       single      1.079    0.020
 HEM      HBB    CBB       single      1.080    0.020
 HEM      HBBA   CBB       single      1.080    0.020
 HEM      C1C    C2C       single      1.404    0.020
 HEM      C1C    NC        single      1.377    0.020
 HEM      C2C    C3C       double      1.384    0.020
 HEM      CMC    C2C       single      1.508    0.020
 HEM      C3C    C4C       single      1.421    0.020
 HEM      CAC    C3C       single      1.474    0.020
 HEM      C4C    NC        single      1.377    0.020
 HEM      HMC    CMC       single      1.090    0.020
 HEM      HMCA   CMC       single      1.090    0.020
 HEM      HMCB   CMC       single      1.090    0.020
 HEM      CBC    CAC       double      1.329    0.020
 HEM      HAC    CAC       single      1.080    0.020
 HEM      HBC    CBC       single      1.080    0.020
 HEM      HBCA   CBC       single      1.080    0.020
 HEM      C1D    C2D       single      1.469    0.020
 HEM      C1D    ND        double      1.333    0.020
 HEM      C2D    C3D       double      1.352    0.020
 HEM      CMD    C2D       single      1.507    0.020
 HEM      C4D    C3D       single      1.469    0.020
 HEM      C3D    CAD       single      1.506    0.020
 HEM      ND     C4D       single      1.335    0.020
 HEM      HMD    CMD       single      1.090    0.020
 HEM      HMDA   CMD       single      1.090    0.020
 HEM      HMDB   CMD       single      1.090    0.020
 HEM      CAD    CBD       single      1.529    0.020
 HEM      HAD    CAD       single      1.090    0.020
 HEM      HADA   CAD       single      1.091    0.020
 HEM      CBD    CGD       single      1.507    0.020
 HEM      HBD    CBD       single      1.090    0.020
 HEM      HBDA   CBD       single      1.091    0.020
 HEM      O1D    CGD       deloc       1.251    0.020
 HEM      CGD    O2D       deloc       1.251    0.020
 HEM      NA     FE        single      1.977    0.020
 HEM      NB     FE        single      2.093    0.020
 HEM      NC     FE        single      2.088    0.020
 HEM      FE     ND        single      1.845    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
 HEM      O2D    CGD    O1D     119.993    3.000
 HEM      O2D    CGD    CBD     120.034    3.000
 HEM      O1D    CGD    CBD     119.974    3.000
 HEM      CGD    CBD    HBD     109.465    3.000
 HEM      CGD    CBD    HBDA    109.466    3.000
 HEM      CGD    CBD    CAD     109.531    3.000
 HEM      HBD    CBD    HBDA    109.417    3.000
 HEM      HBD    CBD    CAD     109.492    3.000
 HEM      HBDA   CBD    CAD     109.456    3.000
 HEM      CBD    CAD    HAD     109.492    3.000
 HEM      CBD    CAD    HADA    109.456    3.000
 HEM      CBD    CAD    C3D     109.522    3.000
 HEM      HAD    CAD    HADA    109.417    3.000
 HEM      HAD    CAD    C3D     109.466    3.000
 HEM      HADA   CAD    C3D     109.473    3.000
 HEM      CAD    C3D    C2D     126.719    3.000
 HEM      CAD    C3D    C4D     126.744    3.000
 HEM      C2D    C3D    C4D     106.537    3.000
 HEM      C3D    C2D    CMD     126.770    3.000
 HEM      C3D    C2D    C1D     106.510    3.000
 HEM      CMD    C2D    C1D     126.720    3.000
 HEM      C2D    CMD    HMDB    109.432    3.000
 HEM      C2D    CMD    HMDA    109.459    3.000
 HEM      C2D    CMD    HMD     109.472    3.000
 HEM      HMDB   CMD    HMDA    109.488    3.000
 HEM      HMDB   CMD    HMD     109.476    3.000
 HEM      HMDA   CMD    HMD     109.501    3.000
 HEM      C3D    C4D    CHA     124.146    3.000
 HEM      C3D    C4D    ND      108.293    3.000
 HEM      CHA    C4D    ND      127.559    3.000
 HEM      C4D    CHA    HHA     118.600    3.000
 HEM      C4D    CHA    C1A     122.965    3.000
 HEM      HHA    CHA    C1A     118.434    3.000
 HEM      C4D    ND     C1D     110.113    3.000
 HEM      C4D    ND     FE      123.339    3.000
 HEM      C1D    ND     FE      126.410    3.000
 HEM      ND     C1D    CHD     127.577    3.000
 HEM      ND     C1D    C2D     108.347    3.000
 HEM      CHD    C1D    C2D     124.075    3.000
 HEM      C1D    CHD    HHD     118.440    3.000
 HEM      C1D    CHD    C4C     123.038    3.000
 HEM      HHD    CHD    C4C     118.522    3.000
 HEM      ND     FE     NB      180.000    3.000
 HEM      ND     FE     NC       90.000    3.000
 HEM      ND     FE     NA       90.000    3.000
 HEM      NB     FE     NC       90.000    3.000
 HEM      NB     FE     NA       90.000    3.000
 HEM      NC     FE     NA      180.000    3.000
 HEM      FE     NB     C4B     125.519    3.000
 HEM      FE     NB     C1B     123.947    3.000
 HEM      C4B    NB     C1B     110.200    3.000
 HEM      NB     C4B    C3B     107.128    3.000
 HEM      NB     C4B    CHC     128.383    3.000
 HEM      C3B    C4B    CHC     124.486    3.000
 HEM      C4B    C3B    CAB     127.000    3.000
 HEM      C4B    C3B    C2B     105.910    3.000
 HEM      CAB    C3B    C2B     127.090    3.000
 HEM      C3B    CAB    HAB     119.995    3.000
 HEM      C3B    CAB    CBB     119.956    3.000
 HEM      HAB    CAB    CBB     120.048    3.000
 HEM      CAB    CBB    HBBA    120.022    3.000
 HEM      CAB    CBB    HBB     119.964    3.000
 HEM      HBBA   CBB    HBB     120.014    3.000
 HEM      C3B    C2B    CMB     126.459    3.000
 HEM      C3B    C2B    C1B     107.047    3.000
 HEM      CMB    C2B    C1B     126.495    3.000
 HEM      C2B    CMB    HMBB    109.484    3.000
 HEM      C2B    CMB    HMBA    109.511    3.000
 HEM      C2B    CMB    HMB     109.496    3.000
 HEM      HMBB   CMB    HMBA    109.436    3.000
 HEM      HMBB   CMB    HMB     109.435    3.000
 HEM      HMBA   CMB    HMB     109.467    3.000
 HEM      NB     C1B    CHB     127.159    3.000
 HEM      NB     C1B    C2B     109.508    3.000
 HEM      CHB    C1B    C2B     123.333    3.000
 HEM      C1B    CHB    HHB     118.453    3.000
 HEM      C1B    CHB    C4A     123.063    3.000
 HEM      HHB    CHB    C4A     118.484    3.000
 HEM      FE     NC     C4C     117.466    3.000
 HEM      FE     NC     C1C     132.619    3.000
 HEM      C4C    NC     C1C     108.728    3.000
 HEM      NC     C4C    C3C     107.680    3.000
 HEM      NC     C4C    CHD     128.089    3.000
 HEM      C3C    C4C    CHD     124.229    3.000
 HEM      C4C    C3C    CAC     126.325    3.000
 HEM      C4C    C3C    C2C     107.407    3.000
 HEM      CAC    C3C    C2C     126.268    3.000
 HEM      C3C    CAC    HAC     119.957    3.000
 HEM      C3C    CAC    CBC     120.052    3.000
 HEM      HAC    CAC    CBC     119.991    3.000
 HEM      CAC    CBC    HBCA    120.012    3.000
 HEM      CAC    CBC    HBC     119.973    3.000
 HEM      HBCA   CBC    HBC     120.015    3.000
 HEM      C3C    C2C    CMC     126.168    3.000
 HEM      C3C    C2C    C1C     107.766    3.000
 HEM      CMC    C2C    C1C     126.066    3.000
 HEM      C2C    CMC    HMCB    109.464    3.000
 HEM      C2C    CMC    HMCA    109.380    3.000
 HEM      C2C    CMC    HMC     109.474    3.000
 HEM      HMCB   CMC    HMCA    109.450    3.000
 HEM      HMCB   CMC    HMC     109.560    3.000
 HEM      HMCA   CMC    HMC     109.500    3.000
 HEM      NC     C1C    CHC     127.891    3.000
 HEM      NC     C1C    C2C     108.300    3.000
 HEM      CHC    C1C    C2C     123.808    3.000
 HEM      C1C    CHC    HHC     118.347    3.000
 HEM      C1C    CHC    C4B     123.097    3.000
 HEM      HHC    CHC    C4B     118.556    3.000
 HEM      FE     NA     C1A     117.405    3.000
 HEM      FE     NA     C4A     133.038    3.000
 HEM      C1A    NA     C4A     108.228    3.000
 HEM      NA     C1A    CHA     127.931    3.000
 HEM      NA     C1A    C2A     107.863    3.000
 HEM      CHA    C1A    C2A     124.204    3.000
 HEM      NA     C4A    C3A     107.747    3.000
 HEM      NA     C4A    CHB     128.272    3.000
 HEM      C3A    C4A    CHB     123.980    3.000
 HEM      C4A    C3A    CMA     125.982    3.000
 HEM      C4A    C3A    C2A     108.075    3.000
 HEM      CMA    C3A    C2A     125.943    3.000
 HEM      C3A    CMA    HMAB    109.504    3.000
 HEM      C3A    CMA    HMAA    109.490    3.000
 HEM      C3A    CMA    HMA     109.468    3.000
 HEM      HMAB   CMA    HMAA    109.448    3.000
 HEM      HMAB   CMA    HMA     109.472    3.000
 HEM      HMAA   CMA    HMA     109.444    3.000
 HEM      C3A    C2A    CAA     126.015    3.000
 HEM      C3A    C2A    C1A     107.985    3.000
 HEM      CAA    C2A    C1A     126.000    3.000
 HEM      C2A    CAA    HAA     109.478    3.000
 HEM      C2A    CAA    HAAA    109.490    3.000
 HEM      C2A    CAA    CBA     109.463    3.000
 HEM      HAA    CAA    HAAA    109.490    3.000
 HEM      HAA    CAA    CBA     109.476    3.000
 HEM      HAAA   CAA    CBA     109.430    3.000
 HEM      CAA    CBA    HBA     109.437    3.000
 HEM      CAA    CBA    HBAA    109.442    3.000
 HEM      CAA    CBA    CGA     109.501    3.000
 HEM      HBA    CBA    HBAA    109.446    3.000
 HEM      HBA    CBA    CGA     109.508    3.000
 HEM      HBAA   CBA    CGA     109.494    3.000
 HEM      CBA    CGA    O1A     120.005    3.000
 HEM      CBA    CGA    O2A     120.021    3.000
 HEM      O1A    CGA    O2A     119.973    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
 HEM      var_1    O2D    CGD    CBD    CAD     -179.966   20.000   3
 HEM      var_2    CGD    CBD    CAD    C3D      179.972   20.000   3
 HEM      var_3    CBD    CAD    C3D    C4D      -85.027   20.000   2
 HEM      CONST_1  CAD    C3D    C2D    CMD       -0.082    0.000   0
 HEM      var_4    C3D    C2D    CMD    HMD      180.000   20.000   3
 HEM      CONST_2  CAD    C3D    C4D    ND      -177.254    0.000   0
 HEM      var_5    C3D    C4D    CHA    C1A     -172.958   20.000   3
 HEM      var_6    C4D    CHA    C1A    NA         2.348   20.000   3
 HEM      CONST_3  C3D    C4D    ND     FE       179.499    0.000   0
 HEM      CONST_4  C4D    ND     C1D    CHD     -175.177    0.000   0
 HEM      CONST_5  ND     C1D    C2D    C3D       -2.596    0.000   0
 HEM      var_7    ND     C1D    CHD    C4C       -8.707   20.000   3
 HEM      var_8    C1D    CHD    C4C    NC        -1.304   20.000   3
 HEM      var_9    C4D    ND     FE     NA        -9.463   20.000   3
 HEM      var_10   ND     FE     NB     C1B      102.711   20.000   3
 HEM      CONST_6  FE     NB     C4B    C3B     -178.015    0.000   0
 HEM      CONST_7  NB     C4B    C3B    C2B        2.553    0.000   0
 HEM      var_11   C4B    C3B    CAB    CBB     -130.825   20.000   3
 HEM      CONST_8  C3B    CAB    CBB    HBB     -173.983    0.000   0
 HEM      CONST_9  C4B    C3B    C2B    CMB     -179.794    0.000   0
 HEM      var_12   C3B    C2B    CMB    HMB      179.952   20.000   3
 HEM      CONST_10 FE     NB     C1B    CHB       -1.402    0.000   0
 HEM      CONST_11 NB     C1B    C2B    C3B       -2.914    0.000   0
 HEM      var_13   NB     C1B    CHB    C4A       -5.172   20.000   3
 HEM      var_14   C1B    CHB    C4A    NA        -1.598   20.000   3
 HEM      var_15   ND     FE     NC     C1C      177.399   20.000   3
 HEM      CONST_12 FE     NC     C4C    C3C     -165.550    0.000   0
 HEM      CONST_13 NC     C4C    C3C    C2C       -2.684    0.000   0
 HEM      var_16   C4C    C3C    CAC    CBC     -124.017   20.000   3
 HEM      CONST_14 C3C    CAC    CBC    HBC       -4.518    0.000   0
 HEM      CONST_15 C4C    C3C    C2C    CMC     -179.113    0.000   0
 HEM      var_17   C3C    C2C    CMC    HMC      179.972   20.000   3
 HEM      var_18   FE     NC     C1C    CHC      -16.604   20.000   3
 HEM      CONST_16 NC     C1C    C2C    C3C        1.394    0.000   0
 HEM      var_19   NC     C1C    CHC    C4B        3.463   20.000   3
 HEM      var_20   C1C    CHC    C4B    NB         3.506   20.000   3
 HEM      var_21   ND     FE     NA     C4A     -178.700   20.000   3
 HEM      var_22   FE     NA     C1A    CHA      -15.092   20.000   3
 HEM      CONST_17 NA     C1A    C2A    C3A        1.946    0.000   0
 HEM      CONST_18 FE     NA     C4A    C3A     -162.893    0.000   0
 HEM      CONST_19 NA     C4A    C3A    C2A       -1.949    0.000   0
 HEM      var_23   C4A    C3A    CMA    HMA      -89.978   20.000   3
 HEM      CONST_20 C4A    C3A    C2A    CAA     -179.929    0.000   0
 HEM      var_24   C3A    C2A    CAA    CBA      -90.044   20.000   2
 HEM      var_25   C2A    CAA    CBA    CGA      180.000   20.000   3
 HEM      var_26   CAA    CBA    CGA    O2A      179.980   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
 HEM      chir_01  NA     C1A    C4A    FE        negativ
                   .      .      .      .      .
 HEM      chir_02  NC     C1C    C4C    FE        negativ
                   .      .      .      .      .
 HEM      chir_03  FE     .      .      NB        cross5
                   NA     ND     .      .      .
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
 HEM      plan-1    CHA       0.020
 HEM      plan-1    C1A       0.020
 HEM      plan-1    C4D       0.020
 HEM      plan-1    HHA       0.020
 HEM      plan-2    CHB       0.020
 HEM      plan-2    C4A       0.020
 HEM      plan-2    C1B       0.020
 HEM      plan-2    HHB       0.020
 HEM      plan-3    CHC       0.020
 HEM      plan-3    C4B       0.020
 HEM      plan-3    C1C       0.020
 HEM      plan-3    HHC       0.020
 HEM      plan-4    CHD       0.020
 HEM      plan-4    C4C       0.020
 HEM      plan-4    C1D       0.020
 HEM      plan-4    HHD       0.020
 HEM      plan-5    C1A       0.020
 HEM      plan-5    CHA       0.020
 HEM      plan-5    C2A       0.020
 HEM      plan-5    NA        0.020
 HEM      plan-5    C3A       0.020
 HEM      plan-5    C4A       0.020
 HEM      plan-5    CAA       0.020
 HEM      plan-5    CMA       0.020
 HEM      plan-5    CHB       0.020
 HEM      plan-5    HHA       0.020
 HEM      plan-5    HHB       0.020
 HEM      plan-6    CGA       0.020
 HEM      plan-6    CBA       0.020
 HEM      plan-6    O1A       0.020
 HEM      plan-6    O2A       0.020
 HEM      plan-7    C1B       0.020
 HEM      plan-7    CHB       0.020
 HEM      plan-7    C2B       0.020
 HEM      plan-7    NB        0.020
 HEM      plan-7    C3B       0.020
 HEM      plan-7    C4B       0.020
 HEM      plan-7    CMB       0.020
 HEM      plan-7    CAB       0.020
 HEM      plan-7    CHC       0.020
 HEM      plan-7    FE        0.020
 HEM      plan-7    HHB       0.020
 HEM      plan-7    HAB       0.020
 HEM      plan-7    HHC       0.020
 HEM      plan-8    CAB       0.020
 HEM      plan-8    C3B       0.020
 HEM      plan-8    CBB       0.020
 HEM      plan-8    HAB       0.020
 HEM      plan-8    HBB       0.020
 HEM      plan-8    HBBA      0.020
 HEM      plan-9    C1C       0.020
 HEM      plan-9    CHC       0.020
 HEM      plan-9    C2C       0.020
 HEM      plan-9    NC        0.020
 HEM      plan-9    C3C       0.020
 HEM      plan-9    C4C       0.020
 HEM      plan-9    CMC       0.020
 HEM      plan-9    CAC       0.020
 HEM      plan-9    CHD       0.020
 HEM      plan-9    HHC       0.020
 HEM      plan-9    HAC       0.020
 HEM      plan-9    HHD       0.020
 HEM      plan-10   CAC       0.020
 HEM      plan-10   C3C       0.020
 HEM      plan-10   CBC       0.020
 HEM      plan-10   HAC       0.020
 HEM      plan-10   HBC       0.020
 HEM      plan-10   HBCA      0.020
 HEM      plan-11   C1D       0.020
 HEM      plan-11   CHD       0.020
 HEM      plan-11   C2D       0.020
 HEM      plan-11   ND        0.020
 HEM      plan-11   C3D       0.020
 HEM      plan-11   C4D       0.020
 HEM      plan-11   CMD       0.020
 HEM      plan-11   CAD       0.020
 HEM      plan-11   CHA       0.020
 HEM      plan-11   FE        0.020
 HEM      plan-11   HHD       0.020
 HEM      plan-11   HHA       0.020
 HEM      plan-12   CGD       0.020
 HEM      plan-12   CBD       0.020
 HEM      plan-12   O1D       0.020
 HEM      plan-12   O2D       0.020
# ------------------------------------------------------
