#
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
HEA      HEA 'HEME-A                              ' non-polymer       122  60 .
#
data_comp_HEA
#
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
 HEA           O2D    O    OC       -0.500      0.000    0.000    0.000
 HEA           CGD    C    C         0.000      0.962    0.811   -0.035
 HEA           O1D    O    OC       -0.500      2.132    0.445    0.130
 HEA           CBD    C    CH2       0.000      0.343    2.185   -0.212
 HEA           HBD1   H    H         0.000      0.448    2.538    0.816
 HEA           HBD2   H    H         0.000     -0.689    1.871   -0.384
 HEA           CAD    C    CH2       0.000      0.707    3.328   -1.192
 HEA           HAD1   H    H         0.000     -0.180    3.397   -1.824
 HEA           HAD2   H    H         0.000      1.531    2.900   -1.768
 HEA           C3D    C    CR5       0.000      1.088    4.696   -0.712
 HEA           C4D    C    CR56      0.000      2.223    5.607   -1.061
 HEA           CHA    C    CR16      0.000      3.109    5.276   -1.992
 HEA           HHA    H    H         0.000      3.078    4.297   -2.454
 HEA           C2D    C    CR5       0.000      0.470    5.535    0.282
 HEA           CMD    C    CH3       0.000     -0.509    5.737    1.484
 HEA           HMD3   H    H         0.000      0.024    6.083    2.336
 HEA           HMD2   H    H         0.000     -1.255    6.452    1.233
 HEA           HMD1   H    H         0.000     -0.984    4.817    1.728
 HEA           C1D    C    CR56      0.000      1.351    6.701    0.425
 HEA           N_D    N    NR56      0.000      2.366    6.735   -0.362
 HEA           CHD    C    CR16      0.000      1.050    7.676    1.376
 HEA           HHD    H    H         0.000      0.160    7.400    1.928
 HEA           C4C    C    CR56      0.000      1.532    8.867    1.822
 HEA           C3C    C    CR5       0.000      0.908    9.758    2.914
 HEA           CAC    C    C1        0.000     -0.332    9.200    3.452
 HEA           HAC    H    H         0.000     -0.237    8.179    3.779
 HEA           CBC    C    C2        0.000     -1.549    9.697    3.619
 HEA           HBC2   H    H         0.000     -1.764   10.712    3.327
 HEA           HBC1   H    H         0.000     -2.328    9.086    4.047
 HEA           C2C    C    CR5       0.000      1.858   10.827    2.899
 HEA           CMC    C    CH3       0.000      1.891   12.085    3.669
 HEA           HMC3   H    H         0.000      2.375   12.829    3.096
 HEA           HMC2   H    H         0.000      0.901   12.385    3.884
 HEA           HMC1   H    H         0.000      2.420   11.926    4.570
 HEA           C1C    C    CR56      0.000      2.768   10.366    1.756
 HEA           N_C    N    NR56      0.000      2.584    9.198    1.157
 HEA           CHC    C    CR16      0.000      3.782   11.066    1.294
 HEA           HHC    H    H         0.000      3.877   12.021    1.796
 HEA           C4B    C    CR56      0.000      4.714   10.897    0.373
 HEA           C3B    C    CR5       0.000      5.684   12.005    0.182
 HEA           C2B    C    CR5       0.000      6.566   11.454   -0.919
 HEA           CMB    C    CH3       0.000      7.815   11.868   -1.621
 HEA           HMB3   H    H         0.000      7.656   12.801   -2.095
 HEA           HMB2   H    H         0.000      8.599   11.955   -0.917
 HEA           HMB1   H    H         0.000      8.066   11.139   -2.346
 HEA           C1B    C    CR56      0.000      5.880   10.124   -1.160
 HEA           N_B    N    NR56      0.000      4.835    9.840   -0.349
 HEA           CHB    C    CR16      0.000      6.069    9.102   -1.972
 HEA           HHB    H    H         0.000      6.958    9.261   -2.570
 HEA           C4A    C    CR56      0.000      5.510    7.941   -2.285
 HEA           C3A    C    CR5       0.000      6.007    7.025   -3.302
 HEA           CMA    C    C1        0.000      7.187    7.409   -4.111
 HEA           HMA    H    H         0.000      7.944    6.759   -4.516
 HEA           OMA    O    O         0.000      7.111    8.663   -4.222
 HEA           C2A    C    CR5       0.000      5.135    5.843   -3.284
 HEA           CAA    C    CH2       0.000      5.141    4.731   -4.205
 HEA           HAA1   H    H         0.000      5.105    5.247   -5.167
 HEA           HAA2   H    H         0.000      4.169    4.276   -4.001
 HEA           CBA    C    CH2       0.000      6.129    3.730   -4.245
 HEA           HBA1   H    H         0.000      6.171    3.146   -3.323
 HEA           HBA2   H    H         0.000      7.121    4.130   -4.466
 HEA           CGA    C    C         0.000      5.679    2.851   -5.376
 HEA           O2A    O    OC       -0.500      6.319    1.786   -5.544
 HEA           O1A    O    OC       -0.500      4.741    3.088   -6.180
 HEA           C1A    C    CR56      0.000      4.035    6.160   -2.351
 HEA           N_A    N    NR56      0.000      4.449    7.341   -1.737
 HEA           FE     FE   FE        0.000      3.557    8.303   -0.323
 HEA           C11    C    CH1       0.000      5.596   13.109    1.247
 HEA           H11    H    H         0.000      6.558   13.617    1.098
 HEA           O11    O    OH1       0.000      4.710   14.218    1.273
 HEA           HO1    H    H         0.000      3.807   13.903    1.412
 HEA           C12    C    CH2       0.000      5.891   12.290    2.685
 HEA           H121   H    H         0.000      6.713   11.667    2.328
 HEA           H122   H    H         0.000      4.971   11.702    2.706
 HEA           C13    C    CH2       0.000      6.212   12.804    4.120
 HEA           H131   H    H         0.000      5.411   13.537    4.238
 HEA           H132   H    H         0.000      7.153   13.323    3.925
 HEA           C14    C    C1        0.000      6.342   11.968    5.414
 HEA           H14    H    H         0.000      5.656   11.141    5.493
 HEA           C15    C    C         0.000      7.218   12.119    6.503
 HEA           C26    C    CH3       0.000      8.369   13.097    6.430
 HEA           H263   H    H         0.000      8.957   13.022    7.309
 HEA           H262   H    H         0.000      8.971   12.876    5.585
 HEA           H261   H    H         0.000      7.993   14.084    6.343
 HEA           C16    C    CH2       0.000      7.230   11.291    7.839
 HEA           H161   H    H         0.000      6.207   11.024    8.111
 HEA           H162   H    H         0.000      7.672   11.893    8.636
 HEA           C17    C    CH2       0.000      8.063   10.006    7.637
 HEA           H171   H    H         0.000      9.108   10.296    7.508
 HEA           H172   H    H         0.000      7.710    9.511    6.730
 HEA           C18    C    C1        0.000      7.943    9.062    8.807
 HEA           H18    H    H         0.000      8.205    9.441    9.780
 HEA           C19    C    C         0.000      7.536    7.793    8.730
 HEA           C27    C    CH3       0.000      7.139    7.207    7.411
 HEA           H273   H    H         0.000      6.931    6.176    7.532
 HEA           H272   H    H         0.000      6.275    7.701    7.051
 HEA           H271   H    H         0.000      7.931    7.329    6.718
 HEA           C20    C    CH2       0.000      7.438    6.943    9.984
 HEA           H201   H    H         0.000      8.169    7.279   10.722
 HEA           H202   H    H         0.000      7.622    5.894    9.742
 HEA           C21    C    CH2       0.000      6.018    7.097   10.559
 HEA           H211   H    H         0.000      5.305    6.663    9.855
 HEA           H212   H    H         0.000      5.803    8.160   10.684
 HEA           C22    C    C1        0.000      5.900    6.400   11.887
 HEA           H22    H    H         0.000      6.177    5.359   11.927
 HEA           C23    C    C         0.000      5.482    6.966   13.019
 HEA           C25    C    CH3       0.000      5.107    8.413   13.062
 HEA           H253   H    H         0.000      4.721    8.648   14.019
 HEA           H252   H    H         0.000      5.963    9.005   12.871
 HEA           H251   H    H         0.000      4.370    8.607   12.326
 HEA           C24    C    CH3       0.000      5.424    6.111   14.254
 HEA           H243   H    H         0.000      4.764    5.299   14.092
 HEA           H242   H    H         0.000      6.392    5.739   14.474
 HEA           H241   H    H         0.000      5.076    6.691   15.070
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
 HEA      O2D    n/a    CGD    START
 HEA      CGD    O2D    CBD    .
 HEA      O1D    CGD    .      .
 HEA      CBD    CGD    CAD    .
 HEA      HBD1   CBD    .      .
 HEA      HBD2   CBD    .      .
 HEA      CAD    CBD    C3D    .
 HEA      HAD1   CAD    .      .
 HEA      HAD2   CAD    .      .
 HEA      C3D    CAD    C2D    .
 HEA      C4D    C3D    CHA    .
 HEA      CHA    C4D    HHA    .
 HEA      HHA    CHA    .      .
 HEA      C2D    C3D    C1D    .
 HEA      CMD    C2D    HMD1   .
 HEA      HMD3   CMD    .      .
 HEA      HMD2   CMD    .      .
 HEA      HMD1   CMD    .      .
 HEA      C1D    C2D    CHD    .
 HEA      N_D    C1D    .      .
 HEA      CHD    C1D    C4C    .
 HEA      HHD    CHD    .      .
 HEA      C4C    CHD    C3C    .
 HEA      C3C    C4C    C2C    .
 HEA      CAC    C3C    CBC    .
 HEA      HAC    CAC    .      .
 HEA      CBC    CAC    HBC1   .
 HEA      HBC2   CBC    .      .
 HEA      HBC1   CBC    .      .
 HEA      C2C    C3C    C1C    .
 HEA      CMC    C2C    HMC1   .
 HEA      HMC3   CMC    .      .
 HEA      HMC2   CMC    .      .
 HEA      HMC1   CMC    .      .
 HEA      C1C    C2C    CHC    .
 HEA      N_C    C1C    .      .
 HEA      CHC    C1C    C4B    .
 HEA      HHC    CHC    .      .
 HEA      C4B    CHC    C3B    .
 HEA      C3B    C4B    C11    .
 HEA      C2B    C3B    C1B    .
 HEA      CMB    C2B    HMB1   .
 HEA      HMB3   CMB    .      .
 HEA      HMB2   CMB    .      .
 HEA      HMB1   CMB    .      .
 HEA      C1B    C2B    CHB    .
 HEA      N_B    C1B    .      .
 HEA      CHB    C1B    C4A    .
 HEA      HHB    CHB    .      .
 HEA      C4A    CHB    C3A    .
 HEA      C3A    C4A    C2A    .
 HEA      CMA    C3A    OMA    .
 HEA      HMA    CMA    .      .
 HEA      OMA    CMA    .      .
 HEA      C2A    C3A    C1A    .
 HEA      CAA    C2A    CBA    .
 HEA      HAA1   CAA    .      .
 HEA      HAA2   CAA    .      .
 HEA      CBA    CAA    CGA    .
 HEA      HBA1   CBA    .      .
 HEA      HBA2   CBA    .      .
 HEA      CGA    CBA    O1A    .
 HEA      O2A    CGA    .      .
 HEA      O1A    CGA    .      .
 HEA      C1A    C2A    N_A    .
 HEA      N_A    C1A    FE     .
 HEA      FE     N_A    .      .
 HEA      C11    C3B    C12    .
 HEA      H11    C11    .      .
 HEA      O11    C11    HO1    .
 HEA      HO1    O11    .      .
 HEA      C12    C11    C13    .
 HEA      H121   C12    .      .
 HEA      H122   C12    .      .
 HEA      C13    C12    C14    .
 HEA      H131   C13    .      .
 HEA      H132   C13    .      .
 HEA      C14    C13    C15    .
 HEA      H14    C14    .      .
 HEA      C15    C14    C16    .
 HEA      C26    C15    H261   .
 HEA      H263   C26    .      .
 HEA      H262   C26    .      .
 HEA      H261   C26    .      .
 HEA      C16    C15    C17    .
 HEA      H161   C16    .      .
 HEA      H162   C16    .      .
 HEA      C17    C16    C18    .
 HEA      H171   C17    .      .
 HEA      H172   C17    .      .
 HEA      C18    C17    C19    .
 HEA      H18    C18    .      .
 HEA      C19    C18    C20    .
 HEA      C27    C19    H271   .
 HEA      H273   C27    .      .
 HEA      H272   C27    .      .
 HEA      H271   C27    .      .
 HEA      C20    C19    C21    .
 HEA      H201   C20    .      .
 HEA      H202   C20    .      .
 HEA      C21    C20    C22    .
 HEA      H211   C21    .      .
 HEA      H212   C21    .      .
 HEA      C22    C21    C23    .
 HEA      H22    C22    .      .
 HEA      C23    C22    C24    .
 HEA      C25    C23    H251   .
 HEA      H253   C25    .      .
 HEA      H252   C25    .      .
 HEA      H251   C25    .      .
 HEA      C24    C23    H241   .
 HEA      H243   C24    .      .
 HEA      H242   C24    .      .
 HEA      H241   C24    .      END
 HEA      FE     N_B    .    ADD
 HEA      FE     N_C    .    ADD
 HEA      FE     N_D    .    ADD
 HEA      CHA    C1A    .    ADD
 HEA      N_A    C4A    .    ADD
 HEA      N_B    C4B    .    ADD
 HEA      N_C    C4C    .    ADD
 HEA      N_D    C4D    .    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
 HEA      FE     N_A       single      1.935    0.020
 HEA      FE     N_B       single      1.935    0.020
 HEA      FE     N_C       single      1.935    0.020
 HEA      FE     N_D       single      1.935    0.020
 HEA      CHA    C1A       double      1.390    0.020
 HEA      CHA    C4D       single      1.390    0.020
 HEA      HHA    CHA       single      1.083    0.020
 HEA      C4A    CHB       double      1.390    0.020
 HEA      CHB    C1B       single      1.390    0.020
 HEA      HHB    CHB       single      1.083    0.020
 HEA      C4B    CHC       double      1.390    0.020
 HEA      CHC    C1C       single      1.390    0.020
 HEA      HHC    CHC       single      1.083    0.020
 HEA      C4C    CHD       single      1.390    0.020
 HEA      CHD    C1D       double      1.390    0.020
 HEA      HHD    CHD       single      1.083    0.020
 HEA      N_A    C1A       single      1.337    0.020
 HEA      N_A    C4A       single      1.337    0.020
 HEA      C1A    C2A       single      1.490    0.020
 HEA      C2A    C3A       double      1.490    0.020
 HEA      CAA    C2A       single      1.510    0.020
 HEA      C3A    C4A       single      1.490    0.020
 HEA      CMA    C3A       single      1.483    0.020
 HEA      OMA    CMA       double      1.220    0.020
 HEA      HMA    CMA       single      1.077    0.020
 HEA      CBA    CAA       single      1.524    0.020
 HEA      HAA1   CAA       single      1.092    0.020
 HEA      HAA2   CAA       single      1.092    0.020
 HEA      CGA    CBA       single      1.510    0.020
 HEA      HBA1   CBA       single      1.092    0.020
 HEA      HBA2   CBA       single      1.092    0.020
 HEA      O1A    CGA       deloc       1.250    0.020
 HEA      O2A    CGA       deloc       1.250    0.020
 HEA      N_B    C1B       double      1.337    0.020
 HEA      N_B    C4B       single      1.337    0.020
 HEA      C1B    C2B       single      1.490    0.020
 HEA      C2B    C3B       double      1.490    0.020
 HEA      CMB    C2B       single      1.506    0.020
 HEA      C3B    C4B       single      1.490    0.020
 HEA      C11    C3B       single      1.480    0.020
 HEA      HMB1   CMB       single      1.059    0.020
 HEA      HMB2   CMB       single      1.059    0.020
 HEA      HMB3   CMB       single      1.059    0.020
 HEA      N_C    C1C       single      1.337    0.020
 HEA      N_C    C4C       single      1.337    0.020
 HEA      C1C    C2C       double      1.490    0.020
 HEA      C2C    C3C       single      1.490    0.020
 HEA      CMC    C2C       single      1.506    0.020
 HEA      C3C    C4C       double      1.490    0.020
 HEA      CAC    C3C       single      1.483    0.020
 HEA      HMC1   CMC       single      1.059    0.020
 HEA      HMC2   CMC       single      1.059    0.020
 HEA      HMC3   CMC       single      1.059    0.020
 HEA      CBC    CAC       double      1.320    0.020
 HEA      HAC    CAC       single      1.077    0.020
 HEA      HBC1   CBC       single      1.077    0.020
 HEA      HBC2   CBC       single      1.077    0.020
 HEA      N_D    C1D       single      1.337    0.020
 HEA      N_D    C4D       double      1.337    0.020
 HEA      C1D    C2D       single      1.490    0.020
 HEA      C2D    C3D       double      1.490    0.020
 HEA      CMD    C2D       single      1.506    0.020
 HEA      C4D    C3D       single      1.490    0.020
 HEA      C3D    CAD       single      1.510    0.020
 HEA      HMD1   CMD       single      1.059    0.020
 HEA      HMD2   CMD       single      1.059    0.020
 HEA      HMD3   CMD       single      1.059    0.020
 HEA      CAD    CBD       single      1.524    0.020
 HEA      HAD1   CAD       single      1.092    0.020
 HEA      HAD2   CAD       single      1.092    0.020
 HEA      CBD    CGD       single      1.510    0.020
 HEA      HBD1   CBD       single      1.092    0.020
 HEA      HBD2   CBD       single      1.092    0.020
 HEA      O1D    CGD       deloc       1.250    0.020
 HEA      CGD    O2D       deloc       1.250    0.020
 HEA      O11    C11       single      1.432    0.020
 HEA      C12    C11       single      1.524    0.020
 HEA      H11    C11       single      1.099    0.020
 HEA      HO1    O11       single      0.967    0.020
 HEA      C13    C12       single      1.524    0.020
 HEA      H121   C12       single      1.092    0.020
 HEA      H122   C12       single      1.092    0.020
 HEA      C14    C13       single      1.510    0.020
 HEA      H131   C13       single      1.092    0.020
 HEA      H132   C13       single      1.092    0.020
 HEA      C15    C14       double      1.340    0.020
 HEA      H14    C14       single      1.077    0.020
 HEA      C16    C15       single      1.510    0.020
 HEA      C26    C15       single      1.500    0.020
 HEA      C17    C16       single      1.524    0.020
 HEA      H161   C16       single      1.092    0.020
 HEA      H162   C16       single      1.092    0.020
 HEA      C18    C17       single      1.510    0.020
 HEA      H171   C17       single      1.092    0.020
 HEA      H172   C17       single      1.092    0.020
 HEA      C19    C18       double      1.340    0.020
 HEA      H18    C18       single      1.077    0.020
 HEA      C20    C19       single      1.510    0.020
 HEA      C27    C19       single      1.500    0.020
 HEA      C21    C20       single      1.524    0.020
 HEA      H201   C20       single      1.092    0.020
 HEA      H202   C20       single      1.092    0.020
 HEA      C22    C21       single      1.510    0.020
 HEA      H211   C21       single      1.092    0.020
 HEA      H212   C21       single      1.092    0.020
 HEA      C23    C22       double      1.340    0.020
 HEA      H22    C22       single      1.077    0.020
 HEA      C24    C23       single      1.500    0.020
 HEA      C25    C23       single      1.500    0.020
 HEA      H241   C24       single      1.059    0.020
 HEA      H242   C24       single      1.059    0.020
 HEA      H243   C24       single      1.059    0.020
 HEA      H251   C25       single      1.059    0.020
 HEA      H252   C25       single      1.059    0.020
 HEA      H253   C25       single      1.059    0.020
 HEA      H261   C26       single      1.059    0.020
 HEA      H262   C26       single      1.059    0.020
 HEA      H263   C26       single      1.059    0.020
 HEA      H271   C27       single      1.059    0.020
 HEA      H272   C27       single      1.059    0.020
 HEA      H273   C27       single      1.059    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
 HEA      O2D    CGD    O1D     123.000    3.000
 HEA      O2D    CGD    CBD     118.500    3.000
 HEA      O1D    CGD    CBD     118.500    3.000
 HEA      CGD    CBD    HBD1    109.470    3.000
 HEA      CGD    CBD    HBD2    109.470    3.000
 HEA      CGD    CBD    CAD     109.470    3.000
 HEA      HBD1   CBD    HBD2    107.900    3.000
 HEA      HBD1   CBD    CAD     109.470    3.000
 HEA      HBD2   CBD    CAD     109.470    3.000
 HEA      CBD    CAD    HAD1    109.470    3.000
 HEA      CBD    CAD    HAD2    109.470    3.000
 HEA      CBD    CAD    C3D     109.470    3.000
 HEA      HAD1   CAD    HAD2    107.900    3.000
 HEA      HAD1   CAD    C3D     109.470    3.000
 HEA      HAD2   CAD    C3D     109.470    3.000
 HEA      CAD    C3D    C4D     126.000    3.000
 HEA      CAD    C3D    C2D     126.000    3.000
 HEA      C4D    C3D    C2D     108.000    3.000
 HEA      C3D    C4D    CHA     126.000    3.000
 HEA      C3D    C4D    N_D     108.000    3.000
 HEA      CHA    C4D    N_D     120.000    3.000
 HEA      C4D    CHA    HHA     120.000    3.000
 HEA      C4D    CHA    C1A     120.000    3.000
 HEA      HHA    CHA    C1A     120.000    3.000
 HEA      C3D    C2D    CMD     126.000    3.000
 HEA      C3D    C2D    C1D     108.000    3.000
 HEA      CMD    C2D    C1D     108.000    3.000
 HEA      C2D    CMD    HMD3    109.470    3.000
 HEA      C2D    CMD    HMD2    109.470    3.000
 HEA      C2D    CMD    HMD1    109.470    3.000
 HEA      HMD3   CMD    HMD2    109.470    3.000
 HEA      HMD3   CMD    HMD1    109.470    3.000
 HEA      HMD2   CMD    HMD1    109.470    3.000
 HEA      C2D    C1D    N_D     108.000    3.000
 HEA      C2D    C1D    CHD     126.000    3.000
 HEA      N_D    C1D    CHD     120.000    3.000
 HEA      C1D    N_D    FE      126.000    3.000
 HEA      C1D    N_D    C4D     108.000    3.000
 HEA      FE     N_D    C4D     126.000    3.000
 HEA      C1D    CHD    HHD     120.000    3.000
 HEA      C1D    CHD    C4C     120.000    3.000
 HEA      HHD    CHD    C4C     120.000    3.000
 HEA      CHD    C4C    C3C     126.000    3.000
 HEA      CHD    C4C    N_C     120.000    3.000
 HEA      C3C    C4C    N_C     108.000    3.000
 HEA      C4C    C3C    CAC     108.000    3.000
 HEA      C4C    C3C    C2C     108.000    3.000
 HEA      CAC    C3C    C2C     117.000    3.000
 HEA      C3C    CAC    HAC     120.000    3.000
 HEA      C3C    CAC    CBC     120.000    3.000
 HEA      HAC    CAC    CBC     120.000    3.000
 HEA      CAC    CBC    HBC2    120.000    3.000
 HEA      CAC    CBC    HBC1    120.000    3.000
 HEA      HBC2   CBC    HBC1    120.000    3.000
 HEA      C3C    C2C    CMC     126.000    3.000
 HEA      C3C    C2C    C1C     108.000    3.000
 HEA      CMC    C2C    C1C     108.000    3.000
 HEA      C2C    CMC    HMC3    109.470    3.000
 HEA      C2C    CMC    HMC2    109.470    3.000
 HEA      C2C    CMC    HMC1    109.470    3.000
 HEA      HMC3   CMC    HMC2    109.470    3.000
 HEA      HMC3   CMC    HMC1    109.470    3.000
 HEA      HMC2   CMC    HMC1    109.470    3.000
 HEA      C2C    C1C    N_C     108.000    3.000
 HEA      C2C    C1C    CHC     126.000    3.000
 HEA      N_C    C1C    CHC     120.000    3.000
 HEA      C1C    N_C    FE      126.000    3.000
 HEA      C1C    N_C    C4C     108.000    3.000
 HEA      FE     N_C    C4C     126.000    3.000
 HEA      C1C    CHC    HHC     120.000    3.000
 HEA      C1C    CHC    C4B     120.000    3.000
 HEA      HHC    CHC    C4B     120.000    3.000
 HEA      CHC    C4B    C3B     126.000    3.000
 HEA      CHC    C4B    N_B     120.000    3.000
 HEA      C3B    C4B    N_B     108.000    3.000
 HEA      C4B    C3B    C2B     108.000    3.000
 HEA      C4B    C3B    C11     108.000    3.000
 HEA      C2B    C3B    C11     126.000    3.000
 HEA      C3B    C2B    CMB     126.000    3.000
 HEA      C3B    C2B    C1B     108.000    3.000
 HEA      CMB    C2B    C1B     108.000    3.000
 HEA      C2B    CMB    HMB3    109.470    3.000
 HEA      C2B    CMB    HMB2    109.470    3.000
 HEA      C2B    CMB    HMB1    109.470    3.000
 HEA      HMB3   CMB    HMB2    109.470    3.000
 HEA      HMB3   CMB    HMB1    109.470    3.000
 HEA      HMB2   CMB    HMB1    109.470    3.000
 HEA      C2B    C1B    N_B     108.000    3.000
 HEA      C2B    C1B    CHB     126.000    3.000
 HEA      N_B    C1B    CHB     120.000    3.000
 HEA      C1B    N_B    FE      126.000    3.000
 HEA      C1B    N_B    C4B     108.000    3.000
 HEA      FE     N_B    C4B     126.000    3.000
 HEA      C1B    CHB    HHB     120.000    3.000
 HEA      C1B    CHB    C4A     120.000    3.000
 HEA      HHB    CHB    C4A     120.000    3.000
 HEA      CHB    C4A    C3A     126.000    3.000
 HEA      CHB    C4A    N_A     120.000    3.000
 HEA      C3A    C4A    N_A     108.000    3.000
 HEA      C4A    C3A    CMA     108.000    3.000
 HEA      C4A    C3A    C2A     108.000    3.000
 HEA      CMA    C3A    C2A     117.000    3.000
 HEA      C3A    CMA    HMA     120.000    3.000
 HEA      C3A    CMA    OMA     120.000    3.000
 HEA      HMA    CMA    OMA     123.000    3.000
 HEA      C3A    C2A    CAA     126.000    3.000
 HEA      C3A    C2A    C1A     108.000    3.000
 HEA      CAA    C2A    C1A     126.000    3.000
 HEA      C2A    CAA    HAA1    109.470    3.000
 HEA      C2A    CAA    HAA2    109.470    3.000
 HEA      C2A    CAA    CBA     109.470    3.000
 HEA      HAA1   CAA    HAA2    107.900    3.000
 HEA      HAA1   CAA    CBA     109.470    3.000
 HEA      HAA2   CAA    CBA     109.470    3.000
 HEA      CAA    CBA    HBA1    109.470    3.000
 HEA      CAA    CBA    HBA2    109.470    3.000
 HEA      CAA    CBA    CGA     109.470    3.000
 HEA      HBA1   CBA    HBA2    107.900    3.000
 HEA      HBA1   CBA    CGA     109.470    3.000
 HEA      HBA2   CBA    CGA     109.470    3.000
 HEA      CBA    CGA    O2A     118.500    3.000
 HEA      CBA    CGA    O1A     118.500    3.000
 HEA      O2A    CGA    O1A     123.000    3.000
 HEA      C2A    C1A    N_A     108.000    3.000
 HEA      C2A    C1A    CHA     126.000    3.000
 HEA      N_A    C1A    CHA     120.000    3.000
 HEA      C1A    N_A    FE      126.000    3.000
 HEA      C1A    N_A    C4A     108.000    3.000
 HEA      FE     N_A    C4A     126.000    3.000
 HEA      N_A    FE     N_B      90.000    3.000
 HEA      N_A    FE     N_C     180.000    3.000
 HEA      N_A    FE     N_D      90.000    3.000
 HEA      N_B    FE     N_C      90.000    3.000
 HEA      N_B    FE     N_D     180.000    3.000
 HEA      N_C    FE     N_D      90.000    3.000
 HEA      C3B    C11    H11     109.470    3.000
 HEA      C3B    C11    O11     109.500    3.000
 HEA      C3B    C11    C12     109.470    3.000
 HEA      H11    C11    O11     109.470    3.000
 HEA      H11    C11    C12     108.340    3.000
 HEA      O11    C11    C12     109.470    3.000
 HEA      C11    O11    HO1     109.470    3.000
 HEA      C11    C12    H121    109.470    3.000
 HEA      C11    C12    H122    109.470    3.000
 HEA      C11    C12    C13     111.000    3.000
 HEA      H121   C12    H122    107.900    3.000
 HEA      H121   C12    C13     109.470    3.000
 HEA      H122   C12    C13     109.470    3.000
 HEA      C12    C13    H131    109.470    3.000
 HEA      C12    C13    H132    109.470    3.000
 HEA      C12    C13    C14     109.470    3.000
 HEA      H131   C13    H132    107.900    3.000
 HEA      H131   C13    C14     109.470    3.000
 HEA      H132   C13    C14     109.470    3.000
 HEA      C13    C14    H14     120.000    3.000
 HEA      C13    C14    C15     120.500    3.000
 HEA      H14    C14    C15     120.000    3.000
 HEA      C14    C15    C26     120.000    3.000
 HEA      C14    C15    C16     120.000    3.000
 HEA      C26    C15    C16     120.000    3.000
 HEA      C15    C26    H263    109.470    3.000
 HEA      C15    C26    H262    109.470    3.000
 HEA      C15    C26    H261    109.470    3.000
 HEA      H263   C26    H262    109.470    3.000
 HEA      H263   C26    H261    109.470    3.000
 HEA      H262   C26    H261    109.470    3.000
 HEA      C15    C16    H161    109.470    3.000
 HEA      C15    C16    H162    109.470    3.000
 HEA      C15    C16    C17     109.470    3.000
 HEA      H161   C16    H162    107.900    3.000
 HEA      H161   C16    C17     109.470    3.000
 HEA      H162   C16    C17     109.470    3.000
 HEA      C16    C17    H171    109.470    3.000
 HEA      C16    C17    H172    109.470    3.000
 HEA      C16    C17    C18     109.470    3.000
 HEA      H171   C17    H172    107.900    3.000
 HEA      H171   C17    C18     109.470    3.000
 HEA      H172   C17    C18     109.470    3.000
 HEA      C17    C18    H18     120.000    3.000
 HEA      C17    C18    C19     120.500    3.000
 HEA      H18    C18    C19     120.000    3.000
 HEA      C18    C19    C27     120.000    3.000
 HEA      C18    C19    C20     120.000    3.000
 HEA      C27    C19    C20     120.000    3.000
 HEA      C19    C27    H273    109.470    3.000
 HEA      C19    C27    H272    109.470    3.000
 HEA      C19    C27    H271    109.470    3.000
 HEA      H273   C27    H272    109.470    3.000
 HEA      H273   C27    H271    109.470    3.000
 HEA      H272   C27    H271    109.470    3.000
 HEA      C19    C20    H201    109.470    3.000
 HEA      C19    C20    H202    109.470    3.000
 HEA      C19    C20    C21     109.470    3.000
 HEA      H201   C20    H202    107.900    3.000
 HEA      H201   C20    C21     109.470    3.000
 HEA      H202   C20    C21     109.470    3.000
 HEA      C20    C21    H211    109.470    3.000
 HEA      C20    C21    H212    109.470    3.000
 HEA      C20    C21    C22     109.470    3.000
 HEA      H211   C21    H212    107.900    3.000
 HEA      H211   C21    C22     109.470    3.000
 HEA      H212   C21    C22     109.470    3.000
 HEA      C21    C22    H22     120.000    3.000
 HEA      C21    C22    C23     120.500    3.000
 HEA      H22    C22    C23     120.000    3.000
 HEA      C22    C23    C25     120.000    3.000
 HEA      C22    C23    C24     120.000    3.000
 HEA      C25    C23    C24     120.000    3.000
 HEA      C23    C25    H253    109.470    3.000
 HEA      C23    C25    H252    109.470    3.000
 HEA      C23    C25    H251    109.470    3.000
 HEA      H253   C25    H252    109.470    3.000
 HEA      H253   C25    H251    109.470    3.000
 HEA      H252   C25    H251    109.470    3.000
 HEA      C23    C24    H243    109.470    3.000
 HEA      C23    C24    H242    109.470    3.000
 HEA      C23    C24    H241    109.470    3.000
 HEA      H243   C24    H242    109.470    3.000
 HEA      H243   C24    H241    109.470    3.000
 HEA      H242   C24    H241    109.470    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
 HEA      var_1    O2D    CGD    CBD    CAD      180.000   20.000   3
 HEA      var_2    CGD    CBD    CAD    C3D      180.000   20.000   3
 HEA      var_3    CBD    CAD    C3D    C2D       89.976   20.000   2
 HEA      CONST_1  CAD    C3D    C4D    CHA       30.000    0.000   0
 HEA      CONST_2  C3D    C4D    CHA    C1A      180.000    0.000   0
 HEA      CONST_3  C4D    CHA    C1A    C2A      180.000    0.000   0
 HEA      CONST_4  CAD    C3D    C2D    C1D      180.000    0.000   0
 HEA      var_4    C3D    C2D    CMD    HMD1      -0.112   20.000   1
 HEA      CONST_5  C3D    C2D    C1D    CHD      150.000    0.000   0
 HEA      CONST_6  C2D    C1D    N_D    FE      -150.000    0.000   0
 HEA      CONST_7  C1D    N_D    C4D    C3D      -30.000    0.000   0
 HEA      CONST_8  C2D    C1D    CHD    C4C      150.000    0.000   0
 HEA      CONST_9  C1D    CHD    C4C    C3C      180.000    0.000   0
 HEA      CONST_10 CHD    C4C    C3C    C2C      150.000    0.000   0
 HEA      var_5    C4C    C3C    CAC    CBC      119.994   20.000   1
 HEA      CONST_11 C3C    CAC    CBC    HBC1     180.000    0.000   0
 HEA      CONST_12 C4C    C3C    C2C    C1C        0.000    0.000   0
 HEA      var_6    C3C    C2C    CMC    HMC1      89.977   20.000   1
 HEA      CONST_13 C3C    C2C    C1C    CHC      180.000    0.000   0
 HEA      CONST_14 C2C    C1C    N_C    FE       150.000    0.000   0
 HEA      CONST_15 C1C    N_C    C4C    CHD     -150.000    0.000   0
 HEA      CONST_16 C2C    C1C    CHC    C4B     -150.000    0.000   0
 HEA      CONST_17 C1C    CHC    C4B    C3B      180.000    0.000   0
 HEA      CONST_18 CHC    C4B    C3B    C11        0.000    0.000   0
 HEA      CONST_19 C4B    C3B    C2B    C1B        0.000    0.000   0
 HEA      var_7    C3B    C2B    CMB    HMB1     180.000   20.000   1
 HEA      CONST_20 C3B    C2B    C1B    CHB      180.000    0.000   0
 HEA      CONST_21 C2B    C1B    N_B    FE      -150.000    0.000   0
 HEA      CONST_22 C1B    N_B    C4B    CHC      150.000    0.000   0
 HEA      CONST_23 C2B    C1B    CHB    C4A      180.000    0.000   0
 HEA      CONST_24 C1B    CHB    C4A    C3A      180.000    0.000   0
 HEA      CONST_25 CHB    C4A    C3A    C2A      150.000    0.000   0
 HEA      var_8    C4A    C3A    CMA    OMA       -1.669   20.000   1
 HEA      CONST_26 C4A    C3A    C2A    C1A        0.000    0.000   0
 HEA      var_9    C3A    C2A    CAA    CBA       90.065   20.000   2
 HEA      var_10   C2A    CAA    CBA    CGA      180.000   20.000   3
 HEA      var_11   CAA    CBA    CGA    O1A        0.000   20.000   3
 HEA      CONST_27 C3A    C2A    C1A    N_A        0.000    0.000   0
 HEA      CONST_28 C2A    C1A    N_A    FE       180.000    0.000   0
 HEA      CONST_29 C1A    N_A    C4A    CHB     -150.000    0.000   0
 HEA      CONST_30 C4A    N_A    FE     N_B        0.000    0.000   0
 HEA      CONST_31 C1B    N_B    FE     N_A        0.000    0.000   0
 HEA      CONST_32 C1C    N_C    FE     N_B        0.000    0.000   0
 HEA      CONST_33 C4D    N_D    FE     N_A        0.000    0.000   0
 HEA      var_12   C4B    C3B    C11    C12       64.346   20.000   1
 HEA      var_13   C3B    C11    O11    HO1       67.785   20.000   1
 HEA      var_14   C3B    C11    C12    C13      180.000   20.000   3
 HEA      var_15   C11    C12    C13    C14      179.972   20.000   3
 HEA      var_16   C12    C13    C14    C15      125.203   20.000   1
 HEA      CONST_34 C13    C14    C15    C16     -174.970    0.000   0
 HEA      var_17   C14    C15    C26    H261      64.139   20.000   1
 HEA      var_18   C14    C15    C16    C17       90.000   20.000   3
 HEA      var_19   C15    C16    C17    C18     -179.980   20.000   3
 HEA      var_20   C16    C17    C18    C19      125.390   20.000   1
 HEA      CONST_35 C17    C18    C19    C20     -174.437    0.000   0
 HEA      var_21   C18    C19    C27    H271      54.939   20.000   1
 HEA      var_22   C18    C19    C20    C21       90.005   20.000   3
 HEA      var_23   C19    C20    C21    C22      180.000   20.000   3
 HEA      var_24   C20    C21    C22    C23      125.396   20.000   1
 HEA      CONST_36 C21    C22    C23    C24     -174.440    0.000   0
 HEA      var_25   C22    C23    C25    H251      54.937   20.000   1
 HEA      var_26   C22    C23    C24    H241     180.000   20.000   1
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
 HEA      chir_01  FE     N_A    N_C    N_B       cross2
 HEA      chir_02  C11    C3B    O11    C12       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
 HEA      plan-1    CHA       0.020
 HEA      plan-1    C1A       0.020
 HEA      plan-1    C4D       0.020
 HEA      plan-1    HHA       0.020
 HEA      plan-1    N_A       0.020
 HEA      plan-1    C2A       0.020
 HEA      plan-1    C3A       0.020
 HEA      plan-1    CAA       0.020
 HEA      plan-1    C4A       0.020
 HEA      plan-1    CMA       0.020
 HEA      plan-1    CHB       0.020
 HEA      plan-1    N_D       0.020
 HEA      plan-1    C3D       0.020
 HEA      plan-1    FE        0.020
 HEA      plan-1    N_B       0.020
 HEA      plan-1    C1B       0.020
 HEA      plan-1    CHC       0.020
 HEA      plan-1    C4B       0.020
 HEA      plan-1    N_C       0.020
 HEA      plan-1    C1C       0.020
 HEA      plan-1    CHD       0.020
 HEA      plan-1    C4C       0.020
 HEA      plan-1    C1D       0.020
 HEA      plan-1    C2B       0.020
 HEA      plan-1    C3B       0.020
 HEA      plan-1    C2C       0.020
 HEA      plan-1    C3C       0.020
 HEA      plan-1    C2D       0.020
 HEA      plan-1    HHB       0.020
 HEA      plan-1    CMB       0.020
 HEA      plan-1    C11       0.020
 HEA      plan-1    HHC       0.020
 HEA      plan-1    CMC       0.020
 HEA      plan-1    CAC       0.020
 HEA      plan-1    HHD       0.020
 HEA      plan-1    CMD       0.020
 HEA      plan-1    CAD       0.020
 HEA      plan-1    HMA       0.020
 HEA      plan-1    HAC       0.020
 HEA      plan-2    CMA       0.020
 HEA      plan-2    C3A       0.020
 HEA      plan-2    OMA       0.020
 HEA      plan-2    HMA       0.020
 HEA      plan-3    CGA       0.020
 HEA      plan-3    CBA       0.020
 HEA      plan-3    O1A       0.020
 HEA      plan-3    O2A       0.020
 HEA      plan-4    CAC       0.020
 HEA      plan-4    C3C       0.020
 HEA      plan-4    CBC       0.020
 HEA      plan-4    HAC       0.020
 HEA      plan-4    HBC1      0.020
 HEA      plan-4    HBC2      0.020
 HEA      plan-5    CGD       0.020
 HEA      plan-5    CBD       0.020
 HEA      plan-5    O1D       0.020
 HEA      plan-5    O2D       0.020
 HEA      plan-6    C14       0.020
 HEA      plan-6    C13       0.020
 HEA      plan-6    C15       0.020
 HEA      plan-6    H14       0.020
 HEA      plan-6    C16       0.020
 HEA      plan-6    C26       0.020
 HEA      plan-7    C18       0.020
 HEA      plan-7    C17       0.020
 HEA      plan-7    C19       0.020
 HEA      plan-7    H18       0.020
 HEA      plan-7    C20       0.020
 HEA      plan-7    C27       0.020
 HEA      plan-8    C22       0.020
 HEA      plan-8    C21       0.020
 HEA      plan-8    C23       0.020
 HEA      plan-8    H22       0.020
 HEA      plan-8    C24       0.020
 HEA      plan-8    C25       0.020
