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
MNR      MNR 'PROTOPORPHYRIN IX CONTAINING MN     ' non-polymer        73  43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MNR
#
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
 MNR           O2D    O    OC       -0.500      0.000    0.000    0.000
 MNR           CGD    C    C         0.000      0.636    0.941    0.525
 MNR           O1D    O    OC       -0.500      1.525    1.576   -0.085
 MNR           CBD    C    CH2       0.000      0.333    1.313    1.960
 MNR           HBD1   H    H         0.000      0.280    2.402    2.020
 MNR           HBD2   H    H         0.000      1.158    0.956    2.580
 MNR           CAD    C    CH2       0.000     -0.972    0.713    2.456
 MNR           HAD1   H    H         0.000     -0.967   -0.351    2.212
 MNR           HAD2   H    H         0.000     -1.791    1.203    1.925
 MNR           C3D    C    CR5       0.000     -1.160    0.890    3.954
 MNR           C2D    C    CR5       0.000     -1.868    1.830    4.616
 MNR           CMD    C    CH3       0.000     -2.548    3.058    4.020
 MNR           HMD3   H    H         0.000     -2.795    3.740    4.794
 MNR           HMD2   H    H         0.000     -1.893    3.531    3.333
 MNR           HMD1   H    H         0.000     -3.434    2.767    3.515
 MNR           C4D    C    CR5       0.000     -0.702   -0.076    4.970
 MNR           CHA    C    C1        0.000     -0.010   -1.252    4.685
 MNR           HHA    H    H         0.000      0.300   -1.393    3.663
 MNR           ND     N    NR5       0.000     -1.153    0.299    6.217
 MNR           C1D    C    CR5       0.000     -1.896    1.443    6.019
 MNR           CHD    C    C1        0.000     -2.602    2.121    7.016
 MNR           HHD    H    H         0.000     -3.178    2.977    6.707
 MNR           MN     MN   MN        3.000     -0.732   -0.626    7.983
 MNR           NB     N    NT        0.000     -0.810   -1.774    9.656
 MNR           C4B    C    CR5       0.000     -1.187   -1.402   10.925
 MNR           C3B    C    CR5       0.000     -0.789   -2.390   11.925
 MNR           CAB    C    C1        0.000     -0.996   -2.255   13.315
 MNR           HAB    H    H         0.000     -1.554   -1.383   13.613
 MNR           CBB    C    C2        0.000     -0.585   -3.083   14.357
 MNR           HBB2   H    H         0.000     -0.822   -2.848   15.398
 MNR           HBB1   H    H         0.000     -0.013   -3.994   14.168
 MNR           C2B    C    CR5       0.000     -0.200   -3.415   11.207
 MNR           CMB    C    CH3       0.000      0.425   -4.696   11.745
 MNR           HMB3   H    H         0.000      0.650   -5.349   10.940
 MNR           HMB2   H    H         0.000      1.317   -4.466   12.269
 MNR           HMB1   H    H         0.000     -0.254   -5.176   12.404
 MNR           C1B    C    CR5       0.000     -0.242   -3.044    9.813
 MNR           CHB    C    C1        0.000      0.304   -3.818    8.787
 MNR           HHB    H    H         0.000      0.681   -4.790    9.059
 MNR           NC     N    NR5       1.000     -1.972    0.703    8.925
 MNR           C4C    C    CR5       0.000     -2.634    1.792    8.386
 MNR           C3C    C    CR5       0.000     -3.256    2.593    9.443
 MNR           CAC    C    C1        0.000     -3.961    3.802    9.324
 MNR           HAC    H    H         0.000     -3.599    4.660    9.864
 MNR           CBC    C    C2        0.000     -5.091    3.944    8.552
 MNR           HBC2   H    H         0.000     -5.609    4.899    8.487
 MNR           HBC1   H    H         0.000     -5.494    3.105    7.988
 MNR           C2C    C    CR5       0.000     -2.965    1.980   10.617
 MNR           CMC    C    CH3       0.000     -3.358    2.446   12.024
 MNR           HMC3   H    H         0.000     -3.246    1.646   12.712
 MNR           HMC2   H    H         0.000     -2.734    3.251   12.323
 MNR           HMC1   H    H         0.000     -4.368    2.769   12.027
 MNR           C1C    C    CR5       0.000     -2.177    0.794   10.287
 MNR           CHC    C    C1        0.000     -1.808   -0.178   11.210
 MNR           HHC    H    H         0.000     -2.019    0.031   12.246
 MNR           NA     N    NR5       1.000      0.026   -2.217    6.945
 MNR           C1A    C    CR5       0.000      0.325   -2.275    5.591
 MNR           C4A    C    CR5       0.000      0.408   -3.458    7.453
 MNR           C3A    C    CR5       0.000      0.951   -4.320    6.402
 MNR           CMA    C    CH3       0.000      1.482   -5.761    6.568
 MNR           HMA3   H    H         0.000      1.631   -6.205    5.614
 MNR           HMA2   H    H         0.000      2.406   -5.749    7.091
 MNR           HMA1   H    H         0.000      0.783   -6.344    7.115
 MNR           C2A    C    CR5       0.000      0.924   -3.581    5.257
 MNR           CAA    C    CH2       0.000      1.359   -4.019    3.854
 MNR           HAA1   H    H         0.000      2.297   -4.567    3.971
 MNR           HAA2   H    H         0.000      1.541   -3.107    3.282
 MNR           CBA    C    CH2       0.000      0.348   -4.891    3.116
 MNR           HBA1   H    H         0.000     -0.595   -4.341    3.075
 MNR           HBA2   H    H         0.000      0.210   -5.803    3.700
 MNR           CGA    C    C         0.000      0.787   -5.253    1.701
 MNR           O1A    O    OC       -0.500      1.997   -5.157    1.399
 MNR           O2A    O    OC       -0.500     -0.079   -5.658    0.895
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
 MNR      O2D    n/a    CGD    START
 MNR      CGD    O2D    CBD    .
 MNR      O1D    CGD    .      .
 MNR      CBD    CGD    CAD    .
 MNR      HBD1   CBD    .      .
 MNR      HBD2   CBD    .      .
 MNR      CAD    CBD    C3D    .
 MNR      HAD1   CAD    .      .
 MNR      HAD2   CAD    .      .
 MNR      C3D    CAD    C4D    .
 MNR      C2D    C3D    CMD    .
 MNR      CMD    C2D    HMD1   .
 MNR      HMD3   CMD    .      .
 MNR      HMD2   CMD    .      .
 MNR      HMD1   CMD    .      .
 MNR      C4D    C3D    ND     .
 MNR      CHA    C4D    HHA    .
 MNR      HHA    CHA    .      .
 MNR      ND     C4D    MN     .
 MNR      C1D    ND     CHD    .
 MNR      CHD    C1D    HHD    .
 MNR      HHD    CHD    .      .
 MNR      MN     ND     NA     .
 MNR      NB     MN     C1B    .
 MNR      C4B    NB     C3B    .
 MNR      C3B    C4B    C2B    .
 MNR      CAB    C3B    CBB    .
 MNR      HAB    CAB    .      .
 MNR      CBB    CAB    HBB1   .
 MNR      HBB2   CBB    .      .
 MNR      HBB1   CBB    .      .
 MNR      C2B    C3B    CMB    .
 MNR      CMB    C2B    HMB1   .
 MNR      HMB3   CMB    .      .
 MNR      HMB2   CMB    .      .
 MNR      HMB1   CMB    .      .
 MNR      C1B    NB     CHB    .
 MNR      CHB    C1B    HHB    .
 MNR      HHB    CHB    .      .
 MNR      NC     MN     C1C    .
 MNR      C4C    NC     C3C    .
 MNR      C3C    C4C    C2C    .
 MNR      CAC    C3C    CBC    .
 MNR      HAC    CAC    .      .
 MNR      CBC    CAC    HBC1   .
 MNR      HBC2   CBC    .      .
 MNR      HBC1   CBC    .      .
 MNR      C2C    C3C    CMC    .
 MNR      CMC    C2C    HMC1   .
 MNR      HMC3   CMC    .      .
 MNR      HMC2   CMC    .      .
 MNR      HMC1   CMC    .      .
 MNR      C1C    NC     CHC    .
 MNR      CHC    C1C    HHC    .
 MNR      HHC    CHC    .      .
 MNR      NA     MN     C4A    .
 MNR      C1A    NA     .      .
 MNR      C4A    NA     C3A    .
 MNR      C3A    C4A    C2A    .
 MNR      CMA    C3A    HMA1   .
 MNR      HMA3   CMA    .      .
 MNR      HMA2   CMA    .      .
 MNR      HMA1   CMA    .      .
 MNR      C2A    C3A    CAA    .
 MNR      CAA    C2A    CBA    .
 MNR      HAA1   CAA    .      .
 MNR      HAA2   CAA    .      .
 MNR      CBA    CAA    CGA    .
 MNR      HBA1   CBA    .      .
 MNR      HBA2   CBA    .      .
 MNR      CGA    CBA    O2A    .
 MNR      O1A    CGA    .      .
 MNR      O2A    CGA    .      END
 MNR      CHA    C1A    .    ADD
 MNR      CHB    C4A    .    ADD
 MNR      CHC    C4B    .    ADD
 MNR      CHD    C4C    .    ADD
 MNR      C1A    C2A    .    ADD
 MNR      C1B    C2B    .    ADD
 MNR      C1C    C2C    .    ADD
 MNR      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
 MNR      CHA    C1A       single      1.483    0.020
 MNR      CHA    C4D       double      1.483    0.020
 MNR      HHA    CHA       single      1.077    0.020
 MNR      CHB    C4A       double      1.483    0.020
 MNR      CHB    C1B       single      1.483    0.020
 MNR      HHB    CHB       single      1.077    0.020
 MNR      CHC    C4B       single      1.483    0.020
 MNR      CHC    C1C       double      1.483    0.020
 MNR      HHC    CHC       single      1.077    0.020
 MNR      CHD    C4C       single      1.483    0.020
 MNR      CHD    C1D       double      1.483    0.020
 MNR      HHD    CHD       single      1.077    0.020
 MNR      C1A    C2A       single      1.490    0.020
 MNR      C1A    NA        double      1.337    0.020
 MNR      C2A    C3A       double      1.490    0.020
 MNR      CAA    C2A       single      1.510    0.020
 MNR      C3A    C4A       single      1.490    0.020
 MNR      CMA    C3A       single      1.506    0.020
 MNR      C4A    NA        single      1.337    0.020
 MNR      HMA1   CMA       single      1.059    0.020
 MNR      HMA2   CMA       single      1.059    0.020
 MNR      HMA3   CMA       single      1.059    0.020
 MNR      CBA    CAA       single      1.524    0.020
 MNR      HAA1   CAA       single      1.092    0.020
 MNR      HAA2   CAA       single      1.092    0.020
 MNR      CGA    CBA       single      1.510    0.020
 MNR      HBA1   CBA       single      1.092    0.020
 MNR      HBA2   CBA       single      1.092    0.020
 MNR      O1A    CGA       deloc       1.250    0.020
 MNR      O2A    CGA       deloc       1.250    0.020
 MNR      C1B    C2B       double      1.490    0.020
 MNR      C1B    NB        single      1.455    0.020
 MNR      C2B    C3B       single      1.490    0.020
 MNR      CMB    C2B       single      1.506    0.020
 MNR      C3B    C4B       double      1.490    0.020
 MNR      CAB    C3B       single      1.483    0.020
 MNR      C4B    NB        single      1.455    0.020
 MNR      HMB1   CMB       single      1.059    0.020
 MNR      HMB2   CMB       single      1.059    0.020
 MNR      HMB3   CMB       single      1.059    0.020
 MNR      CBB    CAB       double      1.320    0.020
 MNR      HAB    CAB       single      1.077    0.020
 MNR      HBB1   CBB       single      1.077    0.020
 MNR      HBB2   CBB       single      1.077    0.020
 MNR      C1C    C2C       single      1.490    0.020
 MNR      C1C    NC        single      1.337    0.020
 MNR      C2C    C3C       double      1.490    0.020
 MNR      CMC    C2C       single      1.506    0.020
 MNR      C3C    C4C       single      1.490    0.020
 MNR      CAC    C3C       single      1.483    0.020
 MNR      C4C    NC        double      1.337    0.020
 MNR      HMC1   CMC       single      1.059    0.020
 MNR      HMC2   CMC       single      1.059    0.020
 MNR      HMC3   CMC       single      1.059    0.020
 MNR      CBC    CAC       double      1.320    0.020
 MNR      HAC    CAC       single      1.077    0.020
 MNR      HBC1   CBC       single      1.077    0.020
 MNR      HBC2   CBC       single      1.077    0.020
 MNR      C1D    C2D       single      1.490    0.020
 MNR      C1D    ND        single      1.337    0.020
 MNR      C2D    C3D       double      1.490    0.020
 MNR      CMD    C2D       single      1.506    0.020
 MNR      C4D    C3D       single      1.490    0.020
 MNR      C3D    CAD       single      1.510    0.020
 MNR      ND     C4D       single      1.337    0.020
 MNR      HMD1   CMD       single      1.059    0.020
 MNR      HMD2   CMD       single      1.059    0.020
 MNR      HMD3   CMD       single      1.059    0.020
 MNR      CAD    CBD       single      1.524    0.020
 MNR      HAD1   CAD       single      1.092    0.020
 MNR      HAD2   CAD       single      1.092    0.020
 MNR      CBD    CGD       single      1.510    0.020
 MNR      HBD1   CBD       single      1.092    0.020
 MNR      HBD2   CBD       single      1.092    0.020
 MNR      O1D    CGD       deloc       1.250    0.020
 MNR      CGD    O2D       deloc       1.250    0.020
 MNR      NA     MN        single      2.050    0.020
 MNR      NB     MN        single      2.060    0.020
 MNR      NC     MN        single      2.050    0.020
 MNR      MN     ND        single      2.050    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
 MNR      O2D    CGD    O1D     123.000    3.000
 MNR      O2D    CGD    CBD     118.500    3.000
 MNR      O1D    CGD    CBD     118.500    3.000
 MNR      CGD    CBD    HBD1    109.470    3.000
 MNR      CGD    CBD    HBD2    109.470    3.000
 MNR      CGD    CBD    CAD     109.470    3.000
 MNR      HBD1   CBD    HBD2    107.900    3.000
 MNR      HBD1   CBD    CAD     109.470    3.000
 MNR      HBD2   CBD    CAD     109.470    3.000
 MNR      CBD    CAD    HAD1    109.470    3.000
 MNR      CBD    CAD    HAD2    109.470    3.000
 MNR      CBD    CAD    C3D     109.470    3.000
 MNR      HAD1   CAD    HAD2    107.900    3.000
 MNR      HAD1   CAD    C3D     109.470    3.000
 MNR      HAD2   CAD    C3D     109.470    3.000
 MNR      CAD    C3D    C2D     126.000    3.000
 MNR      CAD    C3D    C4D     126.000    3.000
 MNR      C2D    C3D    C4D     108.000    3.000
 MNR      C3D    C2D    CMD     126.000    3.000
 MNR      C3D    C2D    C1D     108.000    3.000
 MNR      CMD    C2D    C1D     126.000    3.000
 MNR      C2D    CMD    HMD3    109.470    3.000
 MNR      C2D    CMD    HMD2    109.470    3.000
 MNR      C2D    CMD    HMD1    109.470    3.000
 MNR      HMD3   CMD    HMD2    109.470    3.000
 MNR      HMD3   CMD    HMD1    109.470    3.000
 MNR      HMD2   CMD    HMD1    109.470    3.000
 MNR      C3D    C4D    CHA     117.000    3.000
 MNR      C3D    C4D    ND      108.000    3.000
 MNR      CHA    C4D    ND      108.000    3.000
 MNR      C4D    CHA    HHA     120.000    3.000
 MNR      C4D    CHA    C1A     120.000    3.000
 MNR      HHA    CHA    C1A     120.000    3.000
 MNR      C4D    ND     C1D     108.000    3.000
 MNR      C4D    ND     MN      108.000    3.000
 MNR      C1D    ND     MN      108.000    3.000
 MNR      ND     C1D    CHD     108.000    3.000
 MNR      ND     C1D    C2D     108.000    3.000
 MNR      CHD    C1D    C2D     117.000    3.000
 MNR      C1D    CHD    HHD     120.000    3.000
 MNR      C1D    CHD    C4C     120.000    3.000
 MNR      HHD    CHD    C4C     120.000    3.000
 MNR      ND     MN     NB      180.000    3.000
 MNR      ND     MN     NC       90.000    3.000
 MNR      ND     MN     NA       90.000    3.000
 MNR      NB     MN     NC       90.000    3.000
 MNR      NB     MN     NA       90.000    3.000
 MNR      NC     MN     NA      180.000    3.000
 MNR      MN     NB     C4B     109.500    3.000
 MNR      MN     NB     C1B     109.500    3.000
 MNR      C4B    NB     C1B     109.500    3.000
 MNR      NB     C4B    C3B     108.000    3.000
 MNR      NB     C4B    CHC     108.000    3.000
 MNR      C3B    C4B    CHC     117.000    3.000
 MNR      C4B    C3B    CAB     117.000    3.000
 MNR      C4B    C3B    C2B     108.000    3.000
 MNR      CAB    C3B    C2B     117.000    3.000
 MNR      C3B    CAB    HAB     120.000    3.000
 MNR      C3B    CAB    CBB     120.000    3.000
 MNR      HAB    CAB    CBB     120.000    3.000
 MNR      CAB    CBB    HBB2    120.000    3.000
 MNR      CAB    CBB    HBB1    120.000    3.000
 MNR      HBB2   CBB    HBB1    120.000    3.000
 MNR      C3B    C2B    CMB     126.000    3.000
 MNR      C3B    C2B    C1B     108.000    3.000
 MNR      CMB    C2B    C1B     126.000    3.000
 MNR      C2B    CMB    HMB3    109.470    3.000
 MNR      C2B    CMB    HMB2    109.470    3.000
 MNR      C2B    CMB    HMB1    109.470    3.000
 MNR      HMB3   CMB    HMB2    109.470    3.000
 MNR      HMB3   CMB    HMB1    109.470    3.000
 MNR      HMB2   CMB    HMB1    109.470    3.000
 MNR      NB     C1B    CHB     108.000    3.000
 MNR      NB     C1B    C2B     108.000    3.000
 MNR      CHB    C1B    C2B     117.000    3.000
 MNR      C1B    CHB    HHB     120.000    3.000
 MNR      C1B    CHB    C4A     120.000    3.000
 MNR      HHB    CHB    C4A     120.000    3.000
 MNR      MN     NC     C4C     108.000    3.000
 MNR      MN     NC     C1C     108.000    3.000
 MNR      C4C    NC     C1C     108.000    3.000
 MNR      NC     C4C    C3C     108.000    3.000
 MNR      NC     C4C    CHD     108.000    3.000
 MNR      C3C    C4C    CHD     117.000    3.000
 MNR      C4C    C3C    CAC     117.000    3.000
 MNR      C4C    C3C    C2C     108.000    3.000
 MNR      CAC    C3C    C2C     117.000    3.000
 MNR      C3C    CAC    HAC     120.000    3.000
 MNR      C3C    CAC    CBC     120.000    3.000
 MNR      HAC    CAC    CBC     120.000    3.000
 MNR      CAC    CBC    HBC2    120.000    3.000
 MNR      CAC    CBC    HBC1    120.000    3.000
 MNR      HBC2   CBC    HBC1    120.000    3.000
 MNR      C3C    C2C    CMC     126.000    3.000
 MNR      C3C    C2C    C1C     108.000    3.000
 MNR      CMC    C2C    C1C     126.000    3.000
 MNR      C2C    CMC    HMC3    109.470    3.000
 MNR      C2C    CMC    HMC2    109.470    3.000
 MNR      C2C    CMC    HMC1    109.470    3.000
 MNR      HMC3   CMC    HMC2    109.470    3.000
 MNR      HMC3   CMC    HMC1    109.470    3.000
 MNR      HMC2   CMC    HMC1    109.470    3.000
 MNR      NC     C1C    CHC     108.000    3.000
 MNR      NC     C1C    C2C     108.000    3.000
 MNR      CHC    C1C    C2C     117.000    3.000
 MNR      C1C    CHC    HHC     120.000    3.000
 MNR      C1C    CHC    C4B     120.000    3.000
 MNR      HHC    CHC    C4B     120.000    3.000
 MNR      MN     NA     C1A     108.000    3.000
 MNR      MN     NA     C4A     108.000    3.000
 MNR      C1A    NA     C4A     108.000    3.000
 MNR      NA     C1A    CHA     108.000    3.000
 MNR      NA     C1A    C2A     108.000    3.000
 MNR      CHA    C1A    C2A     117.000    3.000
 MNR      NA     C4A    C3A     108.000    3.000
 MNR      NA     C4A    CHB     108.000    3.000
 MNR      C3A    C4A    CHB     117.000    3.000
 MNR      C4A    C3A    CMA     126.000    3.000
 MNR      C4A    C3A    C2A     108.000    3.000
 MNR      CMA    C3A    C2A     126.000    3.000
 MNR      C3A    CMA    HMA3    109.470    3.000
 MNR      C3A    CMA    HMA2    109.470    3.000
 MNR      C3A    CMA    HMA1    109.470    3.000
 MNR      HMA3   CMA    HMA2    109.470    3.000
 MNR      HMA3   CMA    HMA1    109.470    3.000
 MNR      HMA2   CMA    HMA1    109.470    3.000
 MNR      C3A    C2A    CAA     126.000    3.000
 MNR      C3A    C2A    C1A     108.000    3.000
 MNR      CAA    C2A    C1A     126.000    3.000
 MNR      C2A    CAA    HAA1    109.470    3.000
 MNR      C2A    CAA    HAA2    109.470    3.000
 MNR      C2A    CAA    CBA     109.470    3.000
 MNR      HAA1   CAA    HAA2    107.900    3.000
 MNR      HAA1   CAA    CBA     109.470    3.000
 MNR      HAA2   CAA    CBA     109.470    3.000
 MNR      CAA    CBA    HBA1    109.470    3.000
 MNR      CAA    CBA    HBA2    109.470    3.000
 MNR      CAA    CBA    CGA     109.470    3.000
 MNR      HBA1   CBA    HBA2    107.900    3.000
 MNR      HBA1   CBA    CGA     109.470    3.000
 MNR      HBA2   CBA    CGA     109.470    3.000
 MNR      CBA    CGA    O1A     118.500    3.000
 MNR      CBA    CGA    O2A     118.500    3.000
 MNR      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
 MNR      var_1    O2D    CGD    CBD    CAD      -15.051   20.000   3
 MNR      var_2    CGD    CBD    CAD    C3D      170.367   20.000   3
 MNR      var_3    CBD    CAD    C3D    C4D      -90.081   20.000   2
 MNR      CONST_1  CAD    C3D    C2D    CMD        0.000    0.000   0
 MNR      var_4    C3D    C2D    CMD    HMD1      75.325   20.000   1
 MNR      CONST_2  CAD    C3D    C4D    ND       180.000    0.000   0
 MNR      var_5    C3D    C4D    CHA    C1A      180.000   20.000   1
 MNR      var_6    C4D    CHA    C1A    NA         0.000   20.000   1
 MNR      CONST_3  C3D    C4D    ND     MN       180.000    0.000   0
 MNR      CONST_4  C4D    ND     C1D    CHD      180.000    0.000   0
 MNR      CONST_5  ND     C1D    C2D    C3D        0.000    0.000   0
 MNR      var_7    ND     C1D    CHD    C4C        0.000   20.000   1
 MNR      var_8    C1D    CHD    C4C    NC         0.000   20.000   1
 MNR      var_9    C1D    ND     MN     NC         0.000   20.000   1
 MNR      var_10   C4B    NB     MN     NC         0.000   20.000   1
 MNR      CONST_6  MN     NB     C4B    C3B      180.000    0.000   0
 MNR      CONST_7  NB     C4B    C3B    C2B        0.000    0.000   0
 MNR      var_11   C4B    C3B    CAB    CBB     -175.387   20.000   1
 MNR      CONST_8  C3B    CAB    CBB    HBB1       0.009    0.000   0
 MNR      CONST_9  C4B    C3B    C2B    CMB      180.000    0.000   0
 MNR      var_12   C3B    C2B    CMB    HMB1      51.037   20.000   1
 MNR      var_13   MN     NB     C1B    CHB        0.000   20.000   1
 MNR      CONST_10 NB     C1B    C2B    C3B        0.000    0.000   0
 MNR      var_14   NB     C1B    CHB    C4A        0.000   20.000   1
 MNR      var_15   C1B    CHB    C4A    NA         0.000   20.000   1
 MNR      var_16   C4C    NC     MN     ND         0.000   20.000   1
 MNR      CONST_11 MN     NC     C4C    C3C      180.000    0.000   0
 MNR      CONST_12 NC     C4C    C3C    C2C        0.000    0.000   0
 MNR      var_17   C4C    C3C    CAC    CBC       58.537   20.000   1
 MNR      CONST_13 C3C    CAC    CBC    HBC1      -0.040    0.000   0
 MNR      CONST_14 C4C    C3C    C2C    CMC      180.000    0.000   0
 MNR      var_18   C3C    C2C    CMC    HMC1      43.659   20.000   1
 MNR      CONST_15 MN     NC     C1C    CHC        0.000    0.000   0
 MNR      CONST_16 NC     C1C    C2C    C3C        0.000    0.000   0
 MNR      var_19   NC     C1C    CHC    C4B        0.000   20.000   1
 MNR      var_20   C1C    CHC    C4B    NB         0.000   20.000   1
 MNR      var_21   C1A    NA     MN     ND         0.000   20.000   1
 MNR      CONST_17 MN     NA     C1A    CHA        0.000    0.000   0
 MNR      CONST_18 NA     C1A    C2A    C3A        0.000    0.000   0
 MNR      CONST_19 MN     NA     C4A    C3A      180.000    0.000   0
 MNR      CONST_20 NA     C4A    C3A    C2A        0.000    0.000   0
 MNR      var_22   C4A    C3A    CMA    HMA1      48.781   20.000   1
 MNR      CONST_21 C4A    C3A    C2A    CAA      180.000    0.000   0
 MNR      var_23   C3A    C2A    CAA    CBA       78.444   20.000   2
 MNR      var_24   C2A    CAA    CBA    CGA      177.361   20.000   3
 MNR      var_25   CAA    CBA    CGA    O2A     -161.903   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
 MNR      chir_01  NB     C1B    C4B    MN        negativ
 MNR      chir_02  MN     ND     NB     NC        cross2
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 MNR      plan-1    CHA       0.020
 MNR      plan-1    C1A       0.020
 MNR      plan-1    C4D       0.020
 MNR      plan-1    HHA       0.020
 MNR      plan-2    CHB       0.020
 MNR      plan-2    C4A       0.020
 MNR      plan-2    C1B       0.020
 MNR      plan-2    HHB       0.020
 MNR      plan-3    CHC       0.020
 MNR      plan-3    C4B       0.020
 MNR      plan-3    C1C       0.020
 MNR      plan-3    HHC       0.020
 MNR      plan-4    CHD       0.020
 MNR      plan-4    C4C       0.020
 MNR      plan-4    C1D       0.020
 MNR      plan-4    HHD       0.020
 MNR      plan-5    C1A       0.020
 MNR      plan-5    CHA       0.020
 MNR      plan-5    C2A       0.020
 MNR      plan-5    NA        0.020
 MNR      plan-5    C3A       0.020
 MNR      plan-5    C4A       0.020
 MNR      plan-5    CAA       0.020
 MNR      plan-5    CMA       0.020
 MNR      plan-5    CHB       0.020
 MNR      plan-5    MN        0.020
 MNR      plan-5    HHA       0.020
 MNR      plan-5    HHB       0.020
 MNR      plan-6    CGA       0.020
 MNR      plan-6    CBA       0.020
 MNR      plan-6    O1A       0.020
 MNR      plan-6    O2A       0.020
 MNR      plan-7    C1B       0.020
 MNR      plan-7    CHB       0.020
 MNR      plan-7    C2B       0.020
 MNR      plan-7    NB        0.020
 MNR      plan-7    C3B       0.020
 MNR      plan-7    C4B       0.020
 MNR      plan-7    CMB       0.020
 MNR      plan-7    CAB       0.020
 MNR      plan-7    CHC       0.020
 MNR      plan-7    HHB       0.020
 MNR      plan-7    HAB       0.020
 MNR      plan-7    HHC       0.020
 MNR      plan-8    CAB       0.020
 MNR      plan-8    C3B       0.020
 MNR      plan-8    CBB       0.020
 MNR      plan-8    HAB       0.020
 MNR      plan-8    HBB1      0.020
 MNR      plan-8    HBB2      0.020
 MNR      plan-9    C1C       0.020
 MNR      plan-9    CHC       0.020
 MNR      plan-9    C2C       0.020
 MNR      plan-9    NC        0.020
 MNR      plan-9    C3C       0.020
 MNR      plan-9    C4C       0.020
 MNR      plan-9    CMC       0.020
 MNR      plan-9    CAC       0.020
 MNR      plan-9    CHD       0.020
 MNR      plan-9    MN        0.020
 MNR      plan-9    HHC       0.020
 MNR      plan-9    HAC       0.020
 MNR      plan-9    HHD       0.020
 MNR      plan-10   CAC       0.020
 MNR      plan-10   C3C       0.020
 MNR      plan-10   CBC       0.020
 MNR      plan-10   HAC       0.020
 MNR      plan-10   HBC1      0.020
 MNR      plan-10   HBC2      0.020
 MNR      plan-11   C1D       0.020
 MNR      plan-11   CHD       0.020
 MNR      plan-11   C2D       0.020
 MNR      plan-11   ND        0.020
 MNR      plan-11   C3D       0.020
 MNR      plan-11   C4D       0.020
 MNR      plan-11   CMD       0.020
 MNR      plan-11   CAD       0.020
 MNR      plan-11   CHA       0.020
 MNR      plan-11   MN        0.020
 MNR      plan-11   HHD       0.020
 MNR      plan-11   HHA       0.020
 MNR      plan-12   CGD       0.020
 MNR      plan-12   CBD       0.020
 MNR      plan-12   O1D       0.020
 MNR      plan-12   O2D       0.020
# ------------------------------------------------------
