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
HEG      HEG 'PROTOPORPHYRIN IX CONTAINING MG     ' non-polymer        73  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HEG
#
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
 HEG           O2D    O    OC       -0.500     -2.700    5.144   15.814
 HEG           CGD    C    C         0.000     -2.684    6.299   16.294
 HEG           O1D    O    OC       -0.500     -2.522    7.335   15.611
 HEG           CBD    C    CH2       0.000     -2.673    6.412   17.808
 HEG           HBD1   H    H         0.000     -3.621    6.055   18.216
 HEG           HBD2   H    H         0.000     -2.520    7.452   18.104
 HEG           CAD    C    CH2       0.000     -1.501    5.533   18.359
 HEG           HAD1   H    H         0.000     -0.585    5.807   17.831
 HEG           HAD2   H    H         0.000     -1.733    4.484   18.162
 HEG           C3D    C    CR5       0.000     -1.304    5.743   19.877
 HEG           C2D    C    CR5       0.000     -0.678    6.792   20.439
 HEG           CMD    C    CH3       0.000      0.076    7.965   19.779
 HEG           HMD3   H    H         0.000     -0.349    8.888   20.088
 HEG           HMD2   H    H         0.000      1.099    7.943   20.063
 HEG           HMD1   H    H         0.000      0.008    7.889   18.722
 HEG           C1D    C    CR5       0.000     -0.780    6.596   21.880
 HEG           CHD    C    C1        0.000     -0.225    7.493   22.793
 HEG           HHD    H    H         0.000      0.445    8.251   22.424
 HEG           C4D    C    CR5       0.000     -1.843    4.913   20.911
 HEG           CHA    C    C1        0.000     -2.584    3.760   20.753
 HEG           HHA    H    H         0.000     -2.703    3.393   19.747
 HEG           ND     N    NT        0.000     -1.537    5.493   22.145
 HEG           MG     MG   MG        0.000     -1.748    4.648   23.968
 HEG           NB     N    NT        0.000     -2.670    4.244   25.770
 HEG           C4B    C    CR5       0.000     -2.421    4.852   26.972
 HEG           C3B    C    CR5       0.000     -2.968    4.067   28.059
 HEG           CAB    C    C1        0.000     -2.790    4.501   29.548
 HEG           HAB    H    H         0.000     -1.793    4.659   29.923
 HEG           CBB    C    C2        0.000     -3.793    4.679   30.353
 HEG           HBB2   H    H         0.000     -3.612    4.978   31.367
 HEG           HBB1   H    H         0.000     -4.793    4.525   29.996
 HEG           C2B    C    CR5       0.000     -3.576    2.993   27.514
 HEG           CMB    C    CH3       0.000     -4.385    1.886   28.207
 HEG           HMB3   H    H         0.000     -5.394    1.918   27.879
 HEG           HMB2   H    H         0.000     -3.973    0.937   27.971
 HEG           HMB1   H    H         0.000     -4.357    2.025   29.259
 HEG           C1B    C    CR5       0.000     -3.402    3.110   26.082
 HEG           CHB    C    C1        0.000     -3.927    2.210   25.147
 HEG           HHB    H    H         0.000     -4.423    1.329   25.518
 HEG           NC     N    NR5       1.000     -1.073    6.390   24.810
 HEG           C4C    C    CR5       0.000     -0.496    7.456   24.159
 HEG           C3C    C    CR5       0.000     -0.142    8.508   25.104
 HEG           CAC    C    C1        0.000      0.563    9.835   24.745
 HEG           HAC    H    H         0.000      1.273    9.861   23.936
 HEG           CBC    C    C2        0.000      0.292   10.978   25.448
 HEG           HBC2   H    H         0.000      0.784   11.915   25.201
 HEG           HBC1   H    H         0.000     -0.421   10.973   26.268
 HEG           C2C    C    CR5       0.000     -0.554    8.097   26.311
 HEG           CMC    C    CH3       0.000     -0.515    8.866   27.648
 HEG           HMC3   H    H         0.000     -1.504    9.064   27.980
 HEG           HMC2   H    H         0.000     -0.012    8.288   28.383
 HEG           HMC1   H    H         0.000     -0.002    9.787   27.521
 HEG           C1C    C    CR5       0.000     -1.182    6.786   26.114
 HEG           CHC    C    C1        0.000     -1.682    6.025   27.157
 HEG           HHC    H    H         0.000     -1.492    6.354   28.165
 HEG           NA     N    NR5       1.000     -2.995    3.231   23.136
 HEG           C4A    C    CR5       0.000     -3.848    2.382   23.774
 HEG           C3A    C    CR5       0.000     -4.564    1.552   22.784
 HEG           CMA    C    CH3       0.000     -5.587    0.484   23.208
 HEG           HMA3   H    H         0.000     -6.549    0.739   22.838
 HEG           HMA2   H    H         0.000     -5.304   -0.462   22.817
 HEG           HMA1   H    H         0.000     -5.628    0.424   24.267
 HEG           C2A    C    CR5       0.000     -4.183    1.966   21.602
 HEG           C1A    C    CR5       0.000     -3.191    3.027   21.761
 HEG           CAA    C    CH2       0.000     -4.674    1.520   20.192
 HEG           HAA1   H    H         0.000     -4.872    2.407   19.586
 HEG           HAA2   H    H         0.000     -5.594    0.942   20.301
 HEG           CBA    C    CH2       0.000     -3.610    0.663   19.510
 HEG           HBA1   H    H         0.000     -3.389   -0.162   20.190
 HEG           HBA2   H    H         0.000     -2.723    1.291   19.402
 HEG           CGA    C    C         0.000     -4.008    0.113   18.160
 HEG           O1A    O    OC       -0.500     -5.119    0.483   17.721
 HEG           O2A    O    OC       -0.500     -3.181   -0.676   17.651
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
 HEG      O2D    n/a    CGD    START
 HEG      CGD    O2D    CBD    .
 HEG      O1D    CGD    .      .
 HEG      CBD    CGD    CAD    .
 HEG      HBD1   CBD    .      .
 HEG      HBD2   CBD    .      .
 HEG      CAD    CBD    C3D    .
 HEG      HAD1   CAD    .      .
 HEG      HAD2   CAD    .      .
 HEG      C3D    CAD    C4D    .
 HEG      C2D    C3D    C1D    .
 HEG      CMD    C2D    HMD1   .
 HEG      HMD3   CMD    .      .
 HEG      HMD2   CMD    .      .
 HEG      HMD1   CMD    .      .
 HEG      C1D    C2D    CHD    .
 HEG      CHD    C1D    HHD    .
 HEG      HHD    CHD    .      .
 HEG      C4D    C3D    ND     .
 HEG      CHA    C4D    HHA    .
 HEG      HHA    CHA    .      .
 HEG      ND     C4D    MG     .
 HEG      MG     ND     NA     .
 HEG      NB     MG     C4B    .
 HEG      C4B    NB     C3B    .
 HEG      C3B    C4B    C2B    .
 HEG      CAB    C3B    CBB    .
 HEG      HAB    CAB    .      .
 HEG      CBB    CAB    HBB1   .
 HEG      HBB2   CBB    .      .
 HEG      HBB1   CBB    .      .
 HEG      C2B    C3B    C1B    .
 HEG      CMB    C2B    HMB1   .
 HEG      HMB3   CMB    .      .
 HEG      HMB2   CMB    .      .
 HEG      HMB1   CMB    .      .
 HEG      C1B    C2B    CHB    .
 HEG      CHB    C1B    HHB    .
 HEG      HHB    CHB    .      .
 HEG      NC     MG     C4C    .
 HEG      C4C    NC     C3C    .
 HEG      C3C    C4C    C2C    .
 HEG      CAC    C3C    CBC    .
 HEG      HAC    CAC    .      .
 HEG      CBC    CAC    HBC1   .
 HEG      HBC2   CBC    .      .
 HEG      HBC1   CBC    .      .
 HEG      C2C    C3C    C1C    .
 HEG      CMC    C2C    HMC1   .
 HEG      HMC3   CMC    .      .
 HEG      HMC2   CMC    .      .
 HEG      HMC1   CMC    .      .
 HEG      C1C    C2C    CHC    .
 HEG      CHC    C1C    HHC    .
 HEG      HHC    CHC    .      .
 HEG      NA     MG     C4A    .
 HEG      C4A    NA     C3A    .
 HEG      C3A    C4A    C2A    .
 HEG      CMA    C3A    HMA1   .
 HEG      HMA3   CMA    .      .
 HEG      HMA2   CMA    .      .
 HEG      HMA1   CMA    .      .
 HEG      C2A    C3A    CAA    .
 HEG      C1A    C2A    .      .
 HEG      CAA    C2A    CBA    .
 HEG      HAA1   CAA    .      .
 HEG      HAA2   CAA    .      .
 HEG      CBA    CAA    CGA    .
 HEG      HBA1   CBA    .      .
 HEG      HBA2   CBA    .      .
 HEG      CGA    CBA    O2A    .
 HEG      O1A    CGA    .      .
 HEG      O2A    CGA    .      END
 HEG      CHA    C1A    .    ADD
 HEG      CHB    C4A    .    ADD
 HEG      CHC    C4B    .    ADD
 HEG      CHD    C4C    .    ADD
 HEG      NA     C1A    .    ADD
 HEG      NB     C1B    .    ADD
 HEG      NC     C1C    .    ADD
 HEG      ND     C1D    .    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
 HEG      NA     MG        single      2.035    0.020
 HEG      NB     MG        single      2.045    0.020
 HEG      NC     MG        single      2.035    0.020
 HEG      MG     ND        single      2.045    0.020
 HEG      CHA    C1A       double      1.483    0.020
 HEG      CHA    C4D       single      1.483    0.020
 HEG      HHA    CHA       single      1.077    0.020
 HEG      CHB    C4A       single      1.483    0.020
 HEG      CHB    C1B       double      1.483    0.020
 HEG      HHB    CHB       single      1.077    0.020
 HEG      CHC    C4B       double      1.483    0.020
 HEG      CHC    C1C       single      1.483    0.020
 HEG      HHC    CHC       single      1.077    0.020
 HEG      CHD    C4C       double      1.483    0.020
 HEG      CHD    C1D       single      1.483    0.020
 HEG      HHD    CHD       single      1.077    0.020
 HEG      NA     C1A       single      1.337    0.020
 HEG      C4A    NA        double      1.337    0.020
 HEG      C1A    C2A       single      1.490    0.020
 HEG      C2A    C3A       double      1.490    0.020
 HEG      CAA    C2A       single      1.510    0.020
 HEG      C3A    C4A       single      1.490    0.020
 HEG      CMA    C3A       single      1.506    0.020
 HEG      HMA1   CMA       single      1.059    0.020
 HEG      HMA2   CMA       single      1.059    0.020
 HEG      HMA3   CMA       single      1.059    0.020
 HEG      CBA    CAA       single      1.524    0.020
 HEG      HAA1   CAA       single      1.092    0.020
 HEG      HAA2   CAA       single      1.092    0.020
 HEG      CGA    CBA       single      1.510    0.020
 HEG      HBA1   CBA       single      1.092    0.020
 HEG      HBA2   CBA       single      1.092    0.020
 HEG      O1A    CGA       deloc       1.250    0.020
 HEG      O2A    CGA       deloc       1.250    0.020
 HEG      NB     C1B       single      1.455    0.020
 HEG      C4B    NB        single      1.455    0.020
 HEG      C1B    C2B       single      1.490    0.020
 HEG      C2B    C3B       double      1.490    0.020
 HEG      CMB    C2B       single      1.506    0.020
 HEG      C3B    C4B       single      1.490    0.020
 HEG      CAB    C3B       single      1.483    0.020
 HEG      HMB1   CMB       single      1.059    0.020
 HEG      HMB2   CMB       single      1.059    0.020
 HEG      HMB3   CMB       single      1.059    0.020
 HEG      CBB    CAB       double      1.320    0.020
 HEG      HAB    CAB       single      1.077    0.020
 HEG      HBB1   CBB       single      1.077    0.020
 HEG      HBB2   CBB       single      1.077    0.020
 HEG      NC     C1C       double      1.337    0.020
 HEG      C4C    NC        single      1.337    0.020
 HEG      C1C    C2C       single      1.490    0.020
 HEG      C2C    C3C       double      1.490    0.020
 HEG      CMC    C2C       single      1.506    0.020
 HEG      C3C    C4C       single      1.490    0.020
 HEG      CAC    C3C       single      1.483    0.020
 HEG      HMC1   CMC       single      1.059    0.020
 HEG      HMC2   CMC       single      1.059    0.020
 HEG      HMC3   CMC       single      1.059    0.020
 HEG      CBC    CAC       double      1.320    0.020
 HEG      HAC    CAC       single      1.077    0.020
 HEG      HBC1   CBC       single      1.077    0.020
 HEG      HBC2   CBC       single      1.077    0.020
 HEG      ND     C1D       single      1.455    0.020
 HEG      ND     C4D       single      1.455    0.020
 HEG      C1D    C2D       double      1.490    0.020
 HEG      C2D    C3D       single      1.490    0.020
 HEG      CMD    C2D       single      1.506    0.020
 HEG      C4D    C3D       double      1.490    0.020
 HEG      C3D    CAD       single      1.510    0.020
 HEG      HMD1   CMD       single      1.059    0.020
 HEG      HMD2   CMD       single      1.059    0.020
 HEG      HMD3   CMD       single      1.059    0.020
 HEG      CAD    CBD       single      1.524    0.020
 HEG      HAD1   CAD       single      1.092    0.020
 HEG      HAD2   CAD       single      1.092    0.020
 HEG      CBD    CGD       single      1.510    0.020
 HEG      HBD1   CBD       single      1.092    0.020
 HEG      HBD2   CBD       single      1.092    0.020
 HEG      O1D    CGD       deloc       1.250    0.020
 HEG      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
 HEG      O2D    CGD    O1D     123.000    3.000
 HEG      O2D    CGD    CBD     118.500    3.000
 HEG      O1D    CGD    CBD     118.500    3.000
 HEG      CGD    CBD    HBD1    109.470    3.000
 HEG      CGD    CBD    HBD2    109.470    3.000
 HEG      CGD    CBD    CAD     109.470    3.000
 HEG      HBD1   CBD    HBD2    107.900    3.000
 HEG      HBD1   CBD    CAD     109.470    3.000
 HEG      HBD2   CBD    CAD     109.470    3.000
 HEG      CBD    CAD    HAD1    109.470    3.000
 HEG      CBD    CAD    HAD2    109.470    3.000
 HEG      CBD    CAD    C3D     109.470    3.000
 HEG      HAD1   CAD    HAD2    107.900    3.000
 HEG      HAD1   CAD    C3D     109.470    3.000
 HEG      HAD2   CAD    C3D     109.470    3.000
 HEG      CAD    C3D    C2D     126.000    3.000
 HEG      CAD    C3D    C4D     126.000    3.000
 HEG      C2D    C3D    C4D     108.000    3.000
 HEG      C3D    C2D    CMD     126.000    3.000
 HEG      C3D    C2D    C1D     108.000    3.000
 HEG      CMD    C2D    C1D     126.000    3.000
 HEG      C2D    CMD    HMD3    109.470    3.000
 HEG      C2D    CMD    HMD2    109.470    3.000
 HEG      C2D    CMD    HMD1    109.470    3.000
 HEG      HMD3   CMD    HMD2    109.470    3.000
 HEG      HMD3   CMD    HMD1    109.470    3.000
 HEG      HMD2   CMD    HMD1    109.470    3.000
 HEG      C2D    C1D    CHD     117.000    3.000
 HEG      C2D    C1D    ND      108.000    3.000
 HEG      CHD    C1D    ND      108.000    3.000
 HEG      C1D    CHD    HHD     120.000    3.000
 HEG      C1D    CHD    C4C     120.000    3.000
 HEG      HHD    CHD    C4C     120.000    3.000
 HEG      C3D    C4D    CHA     117.000    3.000
 HEG      C3D    C4D    ND      108.000    3.000
 HEG      CHA    C4D    ND      108.000    3.000
 HEG      C4D    CHA    HHA     120.000    3.000
 HEG      C4D    CHA    C1A     120.000    3.000
 HEG      HHA    CHA    C1A     120.000    3.000
 HEG      C4D    ND     MG      109.500    3.000
 HEG      C4D    ND     C1D     109.500    3.000
 HEG      MG     ND     C1D     109.500    3.000
 HEG      ND     MG     NB       90.000    3.000
 HEG      ND     MG     NC       90.000    3.000
 HEG      ND     MG     NA       90.000    3.000
 HEG      NB     MG     NC       90.000    3.000
 HEG      NB     MG     NA       90.000    3.000
 HEG      NC     MG     NA       90.000    3.000
 HEG      MG     NB     C4B     109.500    3.000
 HEG      MG     NB     C1B     109.500    3.000
 HEG      C4B    NB     C1B     109.500    3.000
 HEG      NB     C4B    C3B     108.000    3.000
 HEG      NB     C4B    CHC     108.000    3.000
 HEG      C3B    C4B    CHC     117.000    3.000
 HEG      C4B    C3B    CAB     117.000    3.000
 HEG      C4B    C3B    C2B     108.000    3.000
 HEG      CAB    C3B    C2B     117.000    3.000
 HEG      C3B    CAB    HAB     120.000    3.000
 HEG      C3B    CAB    CBB     120.000    3.000
 HEG      HAB    CAB    CBB     120.000    3.000
 HEG      CAB    CBB    HBB2    120.000    3.000
 HEG      CAB    CBB    HBB1    120.000    3.000
 HEG      HBB2   CBB    HBB1    120.000    3.000
 HEG      C3B    C2B    CMB     126.000    3.000
 HEG      C3B    C2B    C1B     108.000    3.000
 HEG      CMB    C2B    C1B     126.000    3.000
 HEG      C2B    CMB    HMB3    109.470    3.000
 HEG      C2B    CMB    HMB2    109.470    3.000
 HEG      C2B    CMB    HMB1    109.470    3.000
 HEG      HMB3   CMB    HMB2    109.470    3.000
 HEG      HMB3   CMB    HMB1    109.470    3.000
 HEG      HMB2   CMB    HMB1    109.470    3.000
 HEG      C2B    C1B    CHB     117.000    3.000
 HEG      C2B    C1B    NB      108.000    3.000
 HEG      CHB    C1B    NB      108.000    3.000
 HEG      C1B    CHB    HHB     120.000    3.000
 HEG      C1B    CHB    C4A     120.000    3.000
 HEG      HHB    CHB    C4A     120.000    3.000
 HEG      MG     NC     C4C     126.000    3.000
 HEG      MG     NC     C1C     126.000    3.000
 HEG      C4C    NC     C1C     108.000    3.000
 HEG      NC     C4C    C3C     108.000    3.000
 HEG      NC     C4C    CHD     108.000    3.000
 HEG      C3C    C4C    CHD     117.000    3.000
 HEG      C4C    C3C    CAC     117.000    3.000
 HEG      C4C    C3C    C2C     108.000    3.000
 HEG      CAC    C3C    C2C     117.000    3.000
 HEG      C3C    CAC    HAC     120.000    3.000
 HEG      C3C    CAC    CBC     120.000    3.000
 HEG      HAC    CAC    CBC     120.000    3.000
 HEG      CAC    CBC    HBC2    120.000    3.000
 HEG      CAC    CBC    HBC1    120.000    3.000
 HEG      HBC2   CBC    HBC1    120.000    3.000
 HEG      C3C    C2C    CMC     126.000    3.000
 HEG      C3C    C2C    C1C     108.000    3.000
 HEG      CMC    C2C    C1C     126.000    3.000
 HEG      C2C    CMC    HMC3    109.470    3.000
 HEG      C2C    CMC    HMC2    109.470    3.000
 HEG      C2C    CMC    HMC1    109.470    3.000
 HEG      HMC3   CMC    HMC2    109.470    3.000
 HEG      HMC3   CMC    HMC1    109.470    3.000
 HEG      HMC2   CMC    HMC1    109.470    3.000
 HEG      C2C    C1C    CHC     117.000    3.000
 HEG      C2C    C1C    NC      108.000    3.000
 HEG      CHC    C1C    NC      108.000    3.000
 HEG      C1C    CHC    HHC     120.000    3.000
 HEG      C1C    CHC    C4B     120.000    3.000
 HEG      HHC    CHC    C4B     120.000    3.000
 HEG      MG     NA     C4A     126.000    3.000
 HEG      MG     NA     C1A     126.000    3.000
 HEG      C4A    NA     C1A     108.000    3.000
 HEG      NA     C4A    C3A     108.000    3.000
 HEG      NA     C4A    CHB     108.000    3.000
 HEG      C3A    C4A    CHB     117.000    3.000
 HEG      C4A    C3A    CMA     126.000    3.000
 HEG      C4A    C3A    C2A     108.000    3.000
 HEG      CMA    C3A    C2A     126.000    3.000
 HEG      C3A    CMA    HMA3    109.470    3.000
 HEG      C3A    CMA    HMA2    109.470    3.000
 HEG      C3A    CMA    HMA1    109.470    3.000
 HEG      HMA3   CMA    HMA2    109.470    3.000
 HEG      HMA3   CMA    HMA1    109.470    3.000
 HEG      HMA2   CMA    HMA1    109.470    3.000
 HEG      C3A    C2A    C1A     108.000    3.000
 HEG      C3A    C2A    CAA     126.000    3.000
 HEG      C1A    C2A    CAA     126.000    3.000
 HEG      C2A    C1A    CHA     117.000    3.000
 HEG      C2A    C1A    NA      108.000    3.000
 HEG      CHA    C1A    NA      108.000    3.000
 HEG      C2A    CAA    HAA1    109.470    3.000
 HEG      C2A    CAA    HAA2    109.470    3.000
 HEG      C2A    CAA    CBA     109.470    3.000
 HEG      HAA1   CAA    HAA2    107.900    3.000
 HEG      HAA1   CAA    CBA     109.470    3.000
 HEG      HAA2   CAA    CBA     109.470    3.000
 HEG      CAA    CBA    HBA1    109.470    3.000
 HEG      CAA    CBA    HBA2    109.470    3.000
 HEG      CAA    CBA    CGA     109.470    3.000
 HEG      HBA1   CBA    HBA2    107.900    3.000
 HEG      HBA1   CBA    CGA     109.470    3.000
 HEG      HBA2   CBA    CGA     109.470    3.000
 HEG      CBA    CGA    O1A     118.500    3.000
 HEG      CBA    CGA    O2A     118.500    3.000
 HEG      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
 HEG      var_1    O2D    CGD    CBD    CAD       52.469   20.000   3
 HEG      var_2    CGD    CBD    CAD    C3D      172.383   20.000   3
 HEG      var_3    CBD    CAD    C3D    C4D       96.469   20.000   2
 HEG      CONST_1  CAD    C3D    C2D    C1D      180.000    0.000   0
 HEG      var_4    C3D    C2D    CMD    HMD1       3.184   20.000   1
 HEG      CONST_2  C3D    C2D    C1D    CHD      180.000    0.000   0
 HEG      var_5    C2D    C1D    CHD    C4C      168.814   20.000   1
 HEG      var_6    C1D    CHD    C4C    NC        15.412   20.000   1
 HEG      CONST_3  CAD    C3D    C4D    ND       180.000    0.000   0
 HEG      var_7    C3D    C4D    CHA    C1A     -174.352   20.000   1
 HEG      var_8    C4D    CHA    C1A    C2A      167.177   20.000   1
 HEG      CONST_4  C3D    C4D    ND     MG         0.000    0.000   0
 HEG      CONST_5  C4D    ND     C1D    C2D        4.369    0.000   0
 HEG      var_9    C4D    ND     MG     NA       -16.800   20.000   1
 HEG      var_10   ND     MG     NB     C4B      -97.018   20.000   1
 HEG      CONST_6  MG     NB     C1B    C2B        0.000    0.000   0
 HEG      CONST_7  MG     NB     C4B    C3B        0.000    0.000   0
 HEG      CONST_8  NB     C4B    C3B    C2B        0.000    0.000   0
 HEG      var_11   C4B    C3B    CAB    CBB      123.926   20.000   1
 HEG      CONST_9  C3B    CAB    CBB    HBB1       0.024    0.000   0
 HEG      CONST_10 C4B    C3B    C2B    C1B        0.000    0.000   0
 HEG      var_12   C3B    C2B    CMB    HMB1      -4.417   20.000   1
 HEG      CONST_11 C3B    C2B    C1B    CHB      180.000    0.000   0
 HEG      var_13   C2B    C1B    CHB    C4A      174.697   20.000   1
 HEG      var_14   C1B    CHB    C4A    NA        17.205   20.000   1
 HEG      var_15   ND     MG     NC     C4C      -11.081   20.000   1
 HEG      CONST_12 MG     NC     C1C    C2C      179.379    0.000   0
 HEG      CONST_13 MG     NC     C4C    C3C     -179.707    0.000   0
 HEG      CONST_14 NC     C4C    C3C    C2C        0.000    0.000   0
 HEG      var_16   C4C    C3C    CAC    CBC      147.655   20.000   1
 HEG      CONST_15 C3C    CAC    CBC    HBC1      -0.001    0.000   0
 HEG      CONST_16 C4C    C3C    C2C    C1C        0.000    0.000   0
 HEG      var_17   C3C    C2C    CMC    HMC1      -6.022   20.000   1
 HEG      CONST_17 C3C    C2C    C1C    CHC      180.000    0.000   0
 HEG      var_18   C2C    C1C    CHC    C4B      172.180   20.000   1
 HEG      var_19   C1C    CHC    C4B    NB         4.992   20.000   1
 HEG      var_20   ND     MG     NA     C4A     -164.330   20.000   1
 HEG      CONST_18 MG     NA     C1A    C2A     -178.001    0.000   0
 HEG      CONST_19 MG     NA     C4A    C3A      179.026    0.000   0
 HEG      CONST_20 NA     C4A    C3A    C2A        0.000    0.000   0
 HEG      var_21   C4A    C3A    CMA    HMA1      -3.307   20.000   1
 HEG      CONST_21 C4A    C3A    C2A    CAA      180.000    0.000   0
 HEG      CONST_22 C3A    C2A    C1A    CHA      180.000    0.000   0
 HEG      var_22   C3A    C2A    CAA    CBA     -106.787   20.000   2
 HEG      var_23   C2A    CAA    CBA    CGA      176.996   20.000   3
 HEG      var_24   CAA    CBA    CGA    O2A     -174.473   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
 HEG      chir_01  NB     MG     C1B    C4B       negativ
 HEG      chir_02  ND     MG     C1D    C4D       negativ
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
 HEG      plan-1    CHA       0.020
 HEG      plan-1    C1A       0.020
 HEG      plan-1    C4D       0.020
 HEG      plan-1    HHA       0.020
 HEG      plan-2    CHB       0.020
 HEG      plan-2    C4A       0.020
 HEG      plan-2    C1B       0.020
 HEG      plan-2    HHB       0.020
 HEG      plan-3    CHC       0.020
 HEG      plan-3    C4B       0.020
 HEG      plan-3    C1C       0.020
 HEG      plan-3    HHC       0.020
 HEG      plan-4    CHD       0.020
 HEG      plan-4    C4C       0.020
 HEG      plan-4    C1D       0.020
 HEG      plan-4    HHD       0.020
 HEG      plan-5    NA        0.020
 HEG      plan-5    MG        0.020
 HEG      plan-5    C1A       0.020
 HEG      plan-5    C4A       0.020
 HEG      plan-5    C2A       0.020
 HEG      plan-5    C3A       0.020
 HEG      plan-5    CHA       0.020
 HEG      plan-5    CAA       0.020
 HEG      plan-5    CMA       0.020
 HEG      plan-5    CHB       0.020
 HEG      plan-5    HHA       0.020
 HEG      plan-5    HHB       0.020
 HEG      plan-6    CGA       0.020
 HEG      plan-6    CBA       0.020
 HEG      plan-6    O1A       0.020
 HEG      plan-6    O2A       0.020
 HEG      plan-7    C1B       0.020
 HEG      plan-7    CHB       0.020
 HEG      plan-7    NB        0.020
 HEG      plan-7    C2B       0.020
 HEG      plan-7    C3B       0.020
 HEG      plan-7    C4B       0.020
 HEG      plan-7    CMB       0.020
 HEG      plan-7    CAB       0.020
 HEG      plan-7    CHC       0.020
 HEG      plan-7    HHB       0.020
 HEG      plan-7    HAB       0.020
 HEG      plan-7    HHC       0.020
 HEG      plan-8    CAB       0.020
 HEG      plan-8    C3B       0.020
 HEG      plan-8    CBB       0.020
 HEG      plan-8    HAB       0.020
 HEG      plan-8    HBB1      0.020
 HEG      plan-8    HBB2      0.020
 HEG      plan-9    NC        0.020
 HEG      plan-9    MG        0.020
 HEG      plan-9    C1C       0.020
 HEG      plan-9    C4C       0.020
 HEG      plan-9    C2C       0.020
 HEG      plan-9    C3C       0.020
 HEG      plan-9    CHC       0.020
 HEG      plan-9    CMC       0.020
 HEG      plan-9    CAC       0.020
 HEG      plan-9    CHD       0.020
 HEG      plan-9    HHC       0.020
 HEG      plan-9    HAC       0.020
 HEG      plan-9    HHD       0.020
 HEG      plan-10   CAC       0.020
 HEG      plan-10   C3C       0.020
 HEG      plan-10   CBC       0.020
 HEG      plan-10   HAC       0.020
 HEG      plan-10   HBC1      0.020
 HEG      plan-10   HBC2      0.020
 HEG      plan-11   C1D       0.020
 HEG      plan-11   CHD       0.020
 HEG      plan-11   ND        0.020
 HEG      plan-11   C2D       0.020
 HEG      plan-11   C3D       0.020
 HEG      plan-11   C4D       0.020
 HEG      plan-11   CMD       0.020
 HEG      plan-11   CAD       0.020
 HEG      plan-11   CHA       0.020
 HEG      plan-11   HHD       0.020
 HEG      plan-11   HHA       0.020
 HEG      plan-12   CGD       0.020
 HEG      plan-12   CBD       0.020
 HEG      plan-12   O1D       0.020
 HEG      plan-12   O2D       0.020
# ------------------------------------------------------
