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
ZEM      ZEM '20-OXO-PROTOPORPHYRIN IX CONTAINING ' non-polymer        74  44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZEM
#
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
 ZEM           O2D    O    OC       -0.500      0.000    0.000    0.000
 ZEM           CGD    C    C         0.000      1.031    0.704    0.079
 ZEM           O1D    O    OC       -0.500      2.079    0.309    0.637
 ZEM           CBD    C    CH2       0.000      1.026    2.098   -0.528
 ZEM           HBD1   H    H         0.000      1.683    2.077   -1.400
 ZEM           HBD2   H    H         0.000      1.436    2.782    0.218
 ZEM           CAD    C    CH2       0.000     -0.364    2.571   -0.947
 ZEM           HAD1   H    H         0.000     -1.029    2.509   -0.082
 ZEM           HAD2   H    H         0.000     -0.734    1.913   -1.736
 ZEM           C3D    C    CR5       0.000     -0.322    4.016   -1.461
 ZEM           C4D    C    CR5       0.000     -0.360    5.210   -0.651
 ZEM           CHA    C    C1        0.000     -0.342    5.240    0.737
 ZEM           HHA    H    H         0.000     -0.125    4.314    1.242
 ZEM           C2D    C    CR5       0.000     -0.282    4.421   -2.753
 ZEM           CMD    C    CH3       0.000     -0.318    3.524   -3.986
 ZEM           HMD3   H    H         0.000     -1.208    3.704   -4.533
 ZEM           HMD2   H    H         0.000      0.520    3.731   -4.603
 ZEM           HMD1   H    H         0.000     -0.290    2.507   -3.689
 ZEM           C1D    C    CR5       0.000     -0.304    5.867   -2.744
 ZEM           ND     N    NR5       0.000     -0.563    6.303   -1.464
 ZEM           CHD    C    C1        0.000     -0.234    6.681   -3.871
 ZEM           HHD    H    H         0.000      0.029    6.212   -4.804
 ZEM           C4C    C    CR5       0.000     -0.477    8.054   -3.891
 ZEM           NC     N    NR5       0.000     -0.857    8.798   -2.792
 ZEM           ZN     ZN   ZN        0.000     -1.114    8.182   -0.875
 ZEM           C3C    C    CR5       0.000     -0.376    8.908   -5.053
 ZEM           CAC    C    C1        0.000      0.069    8.494   -6.323
 ZEM           HAC    H    H         0.000      0.850    7.752   -6.339
 ZEM           CBC    C    C2        0.000     -0.411    8.956   -7.612
 ZEM           HBC2   H    H         0.000     -0.005    8.576   -8.567
 ZEM           HBC1   H    H         0.000     -1.209    9.714   -7.710
 ZEM           C2C    C    CR5       0.000     -0.766   10.151   -4.665
 ZEM           CMC    C    CH3       0.000     -0.887   11.413   -5.528
 ZEM           HMC3   H    H         0.000     -1.882   11.781   -5.488
 ZEM           HMC2   H    H         0.000     -0.225   12.160   -5.168
 ZEM           HMC1   H    H         0.000     -0.641   11.185   -6.535
 ZEM           C1C    C    CR5       0.000     -1.028   10.092   -3.244
 ZEM           CHC    C    C1        0.000     -1.361   11.190   -2.449
 ZEM           HHC    H    H         0.000     -1.485   12.132   -2.957
 ZEM           C4B    C    CR5       0.000     -1.551   11.195   -1.067
 ZEM           NB     N    NR5       0.000     -1.425   10.097   -0.244
 ZEM           C3B    C    CR5       0.000     -1.931   12.348   -0.281
 ZEM           CAB    C    C1        0.000     -2.330   13.593   -0.802
 ZEM           HAB    H    H         0.000     -1.783   13.970   -1.651
 ZEM           CBB    C    C2        0.000     -3.413   14.412   -0.295
 ZEM           HBB2   H    H         0.000     -3.681   15.384   -0.746
 ZEM           HBB1   H    H         0.000     -4.029   14.108    0.570
 ZEM           C2B    C    CR5       0.000     -1.835   11.986    1.023
 ZEM           CMB    C    CH3       0.000     -2.088   12.902    2.227
 ZEM           HMB3   H    H         0.000     -2.886   12.516    2.811
 ZEM           HMB2   H    H         0.000     -1.214   12.958    2.827
 ZEM           HMB1   H    H         0.000     -2.342   13.875    1.890
 ZEM           C1B    C    CR5       0.000     -1.465   10.580    1.050
 ZEM           CHB    C    C         0.000     -1.254    9.802    2.203
 ZEM           OZ     O    OH1       0.000     -1.320   10.433    3.400
 ZEM           HZ     H    H         0.000     -1.159    9.798    4.114
 ZEM           C4A    C    CR5       0.000     -0.989    8.422    2.211
 ZEM           NA     N    NR5       0.000     -0.886    7.625    1.086
 ZEM           C3A    C    CR5       0.000     -0.875    7.588    3.393
 ZEM           CMA    C    CH3       0.000     -1.024    7.947    4.871
 ZEM           HMA3   H    H         0.000     -0.304    8.680    5.135
 ZEM           HMA2   H    H         0.000     -1.996    8.331    5.050
 ZEM           HMA1   H    H         0.000     -0.875    7.081    5.466
 ZEM           C2A    C    CR5       0.000     -0.637    6.325    2.972
 ZEM           C1A    C    CR5       0.000     -0.579    6.354    1.535
 ZEM           CAA    C    CH2       0.000     -0.500    5.073    3.829
 ZEM           HAA1   H    H         0.000     -1.002    4.262    3.298
 ZEM           HAA2   H    H         0.000     -1.019    5.267    4.770
 ZEM           CBA    C    CH2       0.000      0.938    4.680    4.113
 ZEM           HBA1   H    H         0.000      1.409    5.491    4.672
 ZEM           HBA2   H    H         0.000      1.452    4.552    3.158
 ZEM           CGA    C    C         0.000      1.027    3.399    4.911
 ZEM           O1A    O    OC       -0.500      0.383    3.324    5.981
 ZEM           O2A    O    OC       -0.500      1.739    2.469    4.470
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
 ZEM      O2D    n/a    CGD    START
 ZEM      CGD    O2D    CBD    .
 ZEM      O1D    CGD    .      .
 ZEM      CBD    CGD    CAD    .
 ZEM      HBD1   CBD    .      .
 ZEM      HBD2   CBD    .      .
 ZEM      CAD    CBD    C3D    .
 ZEM      HAD1   CAD    .      .
 ZEM      HAD2   CAD    .      .
 ZEM      C3D    CAD    C2D    .
 ZEM      C4D    C3D    CHA    .
 ZEM      CHA    C4D    HHA    .
 ZEM      HHA    CHA    .      .
 ZEM      C2D    C3D    C1D    .
 ZEM      CMD    C2D    HMD1   .
 ZEM      HMD3   CMD    .      .
 ZEM      HMD2   CMD    .      .
 ZEM      HMD1   CMD    .      .
 ZEM      C1D    C2D    CHD    .
 ZEM      ND     C1D    .      .
 ZEM      CHD    C1D    C4C    .
 ZEM      HHD    CHD    .      .
 ZEM      C4C    CHD    C3C    .
 ZEM      NC     C4C    ZN     .
 ZEM      ZN     NC     .      .
 ZEM      C3C    C4C    C2C    .
 ZEM      CAC    C3C    CBC    .
 ZEM      HAC    CAC    .      .
 ZEM      CBC    CAC    HBC1   .
 ZEM      HBC2   CBC    .      .
 ZEM      HBC1   CBC    .      .
 ZEM      C2C    C3C    C1C    .
 ZEM      CMC    C2C    HMC1   .
 ZEM      HMC3   CMC    .      .
 ZEM      HMC2   CMC    .      .
 ZEM      HMC1   CMC    .      .
 ZEM      C1C    C2C    CHC    .
 ZEM      CHC    C1C    C4B    .
 ZEM      HHC    CHC    .      .
 ZEM      C4B    CHC    C3B    .
 ZEM      NB     C4B    .      .
 ZEM      C3B    C4B    C2B    .
 ZEM      CAB    C3B    CBB    .
 ZEM      HAB    CAB    .      .
 ZEM      CBB    CAB    HBB1   .
 ZEM      HBB2   CBB    .      .
 ZEM      HBB1   CBB    .      .
 ZEM      C2B    C3B    C1B    .
 ZEM      CMB    C2B    HMB1   .
 ZEM      HMB3   CMB    .      .
 ZEM      HMB2   CMB    .      .
 ZEM      HMB1   CMB    .      .
 ZEM      C1B    C2B    CHB    .
 ZEM      CHB    C1B    C4A    .
 ZEM      OZ     CHB    HZ     .
 ZEM      HZ     OZ     .      .
 ZEM      C4A    CHB    C3A    .
 ZEM      NA     C4A    .      .
 ZEM      C3A    C4A    C2A    .
 ZEM      CMA    C3A    HMA1   .
 ZEM      HMA3   CMA    .      .
 ZEM      HMA2   CMA    .      .
 ZEM      HMA1   CMA    .      .
 ZEM      C2A    C3A    CAA    .
 ZEM      C1A    C2A    .      .
 ZEM      CAA    C2A    CBA    .
 ZEM      HAA1   CAA    .      .
 ZEM      HAA2   CAA    .      .
 ZEM      CBA    CAA    CGA    .
 ZEM      HBA1   CBA    .      .
 ZEM      HBA2   CBA    .      .
 ZEM      CGA    CBA    O2A    .
 ZEM      O1A    CGA    .      .
 ZEM      O2A    CGA    .      END
 ZEM      ZN     NA     .    ADD
 ZEM      ZN     NB     .    ADD
 ZEM      ZN     ND     .    ADD
 ZEM      NA     C1A    .    ADD
 ZEM      NB     C1B    .    ADD
 ZEM      NC     C1C    .    ADD
 ZEM      ND     C4D    .    ADD
 ZEM      C1A    CHA    .    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
 ZEM      ZN     NA        single      2.150    0.020
 ZEM      ZN     NB        single      2.150    0.020
 ZEM      ZN     NC        single      2.150    0.020
 ZEM      ZN     ND        single      2.150    0.020
 ZEM      NA     C1A       single      1.337    0.020
 ZEM      NA     C4A       single      1.337    0.020
 ZEM      NB     C1B       single      1.337    0.020
 ZEM      NB     C4B       double      1.337    0.020
 ZEM      NC     C1C       single      1.337    0.020
 ZEM      NC     C4C       single      1.337    0.020
 ZEM      ND     C4D       single      1.337    0.020
 ZEM      ND     C1D       double      1.337    0.020
 ZEM      C1A    CHA       single      1.483    0.020
 ZEM      C1A    C2A       double      1.490    0.020
 ZEM      CHA    C4D       double      1.483    0.020
 ZEM      HHA    CHA       single      1.077    0.020
 ZEM      C4D    C3D       single      1.490    0.020
 ZEM      CHB    C1B       double      1.490    0.020
 ZEM      C1B    C2B       single      1.490    0.020
 ZEM      OZ     CHB       single      1.330    0.020
 ZEM      C4A    CHB       single      1.490    0.020
 ZEM      HZ     OZ        single      0.967    0.020
 ZEM      C3A    C4A       double      1.490    0.020
 ZEM      CHC    C1C       double      1.483    0.020
 ZEM      C1C    C2C       single      1.490    0.020
 ZEM      C4B    CHC       single      1.483    0.020
 ZEM      HHC    CHC       single      1.077    0.020
 ZEM      C3B    C4B       single      1.490    0.020
 ZEM      CHD    C1D       single      1.483    0.020
 ZEM      C1D    C2D       single      1.490    0.020
 ZEM      C4C    CHD       double      1.483    0.020
 ZEM      HHD    CHD       single      1.077    0.020
 ZEM      C3C    C4C       single      1.490    0.020
 ZEM      CAA    C2A       single      1.510    0.020
 ZEM      C2A    C3A       single      1.490    0.020
 ZEM      CBA    CAA       single      1.524    0.020
 ZEM      HAA1   CAA       single      1.092    0.020
 ZEM      HAA2   CAA       single      1.092    0.020
 ZEM      CMA    C3A       single      1.506    0.020
 ZEM      HMA1   CMA       single      1.059    0.020
 ZEM      HMA2   CMA       single      1.059    0.020
 ZEM      HMA3   CMA       single      1.059    0.020
 ZEM      CGA    CBA       single      1.510    0.020
 ZEM      HBA1   CBA       single      1.092    0.020
 ZEM      HBA2   CBA       single      1.092    0.020
 ZEM      O1A    CGA       deloc       1.250    0.020
 ZEM      O2A    CGA       deloc       1.250    0.020
 ZEM      CMB    C2B       single      1.506    0.020
 ZEM      C2B    C3B       double      1.490    0.020
 ZEM      HMB1   CMB       single      1.059    0.020
 ZEM      HMB2   CMB       single      1.059    0.020
 ZEM      HMB3   CMB       single      1.059    0.020
 ZEM      CAB    C3B       single      1.483    0.020
 ZEM      CBB    CAB       double      1.320    0.020
 ZEM      HAB    CAB       single      1.077    0.020
 ZEM      HBB1   CBB       single      1.077    0.020
 ZEM      HBB2   CBB       single      1.077    0.020
 ZEM      CMC    C2C       single      1.506    0.020
 ZEM      C2C    C3C       double      1.490    0.020
 ZEM      HMC1   CMC       single      1.059    0.020
 ZEM      HMC2   CMC       single      1.059    0.020
 ZEM      HMC3   CMC       single      1.059    0.020
 ZEM      CAC    C3C       single      1.483    0.020
 ZEM      CBC    CAC       double      1.320    0.020
 ZEM      HAC    CAC       single      1.077    0.020
 ZEM      HBC1   CBC       single      1.077    0.020
 ZEM      HBC2   CBC       single      1.077    0.020
 ZEM      CMD    C2D       single      1.506    0.020
 ZEM      C2D    C3D       double      1.490    0.020
 ZEM      HMD1   CMD       single      1.059    0.020
 ZEM      HMD2   CMD       single      1.059    0.020
 ZEM      HMD3   CMD       single      1.059    0.020
 ZEM      C3D    CAD       single      1.510    0.020
 ZEM      CAD    CBD       single      1.524    0.020
 ZEM      HAD1   CAD       single      1.092    0.020
 ZEM      HAD2   CAD       single      1.092    0.020
 ZEM      CBD    CGD       single      1.510    0.020
 ZEM      HBD1   CBD       single      1.092    0.020
 ZEM      HBD2   CBD       single      1.092    0.020
 ZEM      O1D    CGD       deloc       1.250    0.020
 ZEM      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
 ZEM      O2D    CGD    O1D     123.000    3.000
 ZEM      O2D    CGD    CBD     118.500    3.000
 ZEM      O1D    CGD    CBD     118.500    3.000
 ZEM      CGD    CBD    HBD1    109.470    3.000
 ZEM      CGD    CBD    HBD2    109.470    3.000
 ZEM      CGD    CBD    CAD     109.470    3.000
 ZEM      HBD1   CBD    HBD2    107.900    3.000
 ZEM      HBD1   CBD    CAD     109.470    3.000
 ZEM      HBD2   CBD    CAD     109.470    3.000
 ZEM      CBD    CAD    HAD1    109.470    3.000
 ZEM      CBD    CAD    HAD2    109.470    3.000
 ZEM      CBD    CAD    C3D     109.470    3.000
 ZEM      HAD1   CAD    HAD2    107.900    3.000
 ZEM      HAD1   CAD    C3D     109.470    3.000
 ZEM      HAD2   CAD    C3D     109.470    3.000
 ZEM      CAD    C3D    C4D     126.000    3.000
 ZEM      CAD    C3D    C2D     126.000    3.000
 ZEM      C4D    C3D    C2D     108.000    3.000
 ZEM      C3D    C4D    CHA     117.000    3.000
 ZEM      C3D    C4D    ND      108.000    3.000
 ZEM      CHA    C4D    ND      108.000    3.000
 ZEM      C4D    CHA    HHA     120.000    3.000
 ZEM      C4D    CHA    C1A     120.000    3.000
 ZEM      HHA    CHA    C1A     120.000    3.000
 ZEM      C3D    C2D    CMD     126.000    3.000
 ZEM      C3D    C2D    C1D     108.000    3.000
 ZEM      CMD    C2D    C1D     126.000    3.000
 ZEM      C2D    CMD    HMD3    109.470    3.000
 ZEM      C2D    CMD    HMD2    109.470    3.000
 ZEM      C2D    CMD    HMD1    109.470    3.000
 ZEM      HMD3   CMD    HMD2    109.470    3.000
 ZEM      HMD3   CMD    HMD1    109.470    3.000
 ZEM      HMD2   CMD    HMD1    109.470    3.000
 ZEM      C2D    C1D    ND      108.000    3.000
 ZEM      C2D    C1D    CHD     117.000    3.000
 ZEM      ND     C1D    CHD     108.000    3.000
 ZEM      C1D    ND     ZN      108.000    3.000
 ZEM      C1D    ND     C4D     108.000    3.000
 ZEM      ZN     ND     C4D     108.000    3.000
 ZEM      C1D    CHD    HHD     120.000    3.000
 ZEM      C1D    CHD    C4C     120.000    3.000
 ZEM      HHD    CHD    C4C     120.000    3.000
 ZEM      CHD    C4C    NC      108.000    3.000
 ZEM      CHD    C4C    C3C     117.000    3.000
 ZEM      NC     C4C    C3C     108.000    3.000
 ZEM      C4C    NC     ZN      108.000    3.000
 ZEM      C4C    NC     C1C     108.000    3.000
 ZEM      ZN     NC     C1C     108.000    3.000
 ZEM      NC     ZN     NA      180.000    3.000
 ZEM      NC     ZN     NB       90.000    3.000
 ZEM      NC     ZN     ND       90.000    3.000
 ZEM      NA     ZN     NB       90.000    3.000
 ZEM      NA     ZN     ND       90.000    3.000
 ZEM      NB     ZN     ND      180.000    3.000
 ZEM      C4C    C3C    CAC     117.000    3.000
 ZEM      C4C    C3C    C2C     108.000    3.000
 ZEM      CAC    C3C    C2C     117.000    3.000
 ZEM      C3C    CAC    HAC     120.000    3.000
 ZEM      C3C    CAC    CBC     120.000    3.000
 ZEM      HAC    CAC    CBC     120.000    3.000
 ZEM      CAC    CBC    HBC2    120.000    3.000
 ZEM      CAC    CBC    HBC1    120.000    3.000
 ZEM      HBC2   CBC    HBC1    120.000    3.000
 ZEM      C3C    C2C    CMC     126.000    3.000
 ZEM      C3C    C2C    C1C     108.000    3.000
 ZEM      CMC    C2C    C1C     126.000    3.000
 ZEM      C2C    CMC    HMC3    109.470    3.000
 ZEM      C2C    CMC    HMC2    109.470    3.000
 ZEM      C2C    CMC    HMC1    109.470    3.000
 ZEM      HMC3   CMC    HMC2    109.470    3.000
 ZEM      HMC3   CMC    HMC1    109.470    3.000
 ZEM      HMC2   CMC    HMC1    109.470    3.000
 ZEM      C2C    C1C    CHC     117.000    3.000
 ZEM      C2C    C1C    NC      108.000    3.000
 ZEM      CHC    C1C    NC      108.000    3.000
 ZEM      C1C    CHC    HHC     120.000    3.000
 ZEM      C1C    CHC    C4B     120.000    3.000
 ZEM      HHC    CHC    C4B     120.000    3.000
 ZEM      CHC    C4B    NB      108.000    3.000
 ZEM      CHC    C4B    C3B     117.000    3.000
 ZEM      NB     C4B    C3B     108.000    3.000
 ZEM      C4B    NB     ZN      108.000    3.000
 ZEM      C4B    NB     C1B     108.000    3.000
 ZEM      ZN     NB     C1B     108.000    3.000
 ZEM      C4B    C3B    CAB     117.000    3.000
 ZEM      C4B    C3B    C2B     108.000    3.000
 ZEM      CAB    C3B    C2B     117.000    3.000
 ZEM      C3B    CAB    HAB     120.000    3.000
 ZEM      C3B    CAB    CBB     120.000    3.000
 ZEM      HAB    CAB    CBB     120.000    3.000
 ZEM      CAB    CBB    HBB2    120.000    3.000
 ZEM      CAB    CBB    HBB1    120.000    3.000
 ZEM      HBB2   CBB    HBB1    120.000    3.000
 ZEM      C3B    C2B    CMB     126.000    3.000
 ZEM      C3B    C2B    C1B     108.000    3.000
 ZEM      CMB    C2B    C1B     126.000    3.000
 ZEM      C2B    CMB    HMB3    109.470    3.000
 ZEM      C2B    CMB    HMB2    109.470    3.000
 ZEM      C2B    CMB    HMB1    109.470    3.000
 ZEM      HMB3   CMB    HMB2    109.470    3.000
 ZEM      HMB3   CMB    HMB1    109.470    3.000
 ZEM      HMB2   CMB    HMB1    109.470    3.000
 ZEM      C2B    C1B    CHB     117.000    3.000
 ZEM      C2B    C1B    NB      108.000    3.000
 ZEM      CHB    C1B    NB      126.000    3.000
 ZEM      C1B    CHB    OZ      120.000    3.000
 ZEM      C1B    CHB    C4A     120.000    3.000
 ZEM      OZ     CHB    C4A     120.000    3.000
 ZEM      CHB    OZ     HZ      109.470    3.000
 ZEM      CHB    C4A    NA      126.000    3.000
 ZEM      CHB    C4A    C3A     117.000    3.000
 ZEM      NA     C4A    C3A     108.000    3.000
 ZEM      C4A    NA     ZN      108.000    3.000
 ZEM      C4A    NA     C1A     108.000    3.000
 ZEM      ZN     NA     C1A     108.000    3.000
 ZEM      C4A    C3A    CMA     126.000    3.000
 ZEM      C4A    C3A    C2A     108.000    3.000
 ZEM      CMA    C3A    C2A     126.000    3.000
 ZEM      C3A    CMA    HMA3    109.470    3.000
 ZEM      C3A    CMA    HMA2    109.470    3.000
 ZEM      C3A    CMA    HMA1    109.470    3.000
 ZEM      HMA3   CMA    HMA2    109.470    3.000
 ZEM      HMA3   CMA    HMA1    109.470    3.000
 ZEM      HMA2   CMA    HMA1    109.470    3.000
 ZEM      C3A    C2A    C1A     108.000    3.000
 ZEM      C3A    C2A    CAA     126.000    3.000
 ZEM      C1A    C2A    CAA     126.000    3.000
 ZEM      C2A    C1A    NA      108.000    3.000
 ZEM      C2A    C1A    CHA     117.000    3.000
 ZEM      NA     C1A    CHA     108.000    3.000
 ZEM      C2A    CAA    HAA1    109.470    3.000
 ZEM      C2A    CAA    HAA2    109.470    3.000
 ZEM      C2A    CAA    CBA     109.470    3.000
 ZEM      HAA1   CAA    HAA2    107.900    3.000
 ZEM      HAA1   CAA    CBA     109.470    3.000
 ZEM      HAA2   CAA    CBA     109.470    3.000
 ZEM      CAA    CBA    HBA1    109.470    3.000
 ZEM      CAA    CBA    HBA2    109.470    3.000
 ZEM      CAA    CBA    CGA     109.470    3.000
 ZEM      HBA1   CBA    HBA2    107.900    3.000
 ZEM      HBA1   CBA    CGA     109.470    3.000
 ZEM      HBA2   CBA    CGA     109.470    3.000
 ZEM      CBA    CGA    O1A     118.500    3.000
 ZEM      CBA    CGA    O2A     118.500    3.000
 ZEM      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
 ZEM      var_1    O2D    CGD    CBD    CAD       10.923   20.000   3
 ZEM      var_2    CGD    CBD    CAD    C3D      176.060   20.000   3
 ZEM      var_3    CBD    CAD    C3D    C2D       98.538   20.000   2
 ZEM      CONST_1  CAD    C3D    C4D    CHA        0.000    0.000   0
 ZEM      var_4    C3D    C4D    CHA    C1A      180.000   20.000   1
 ZEM      CONST_2  CAD    C3D    C2D    C1D      180.000    0.000   0
 ZEM      var_5    C3D    C2D    CMD    HMD1      -5.223   20.000   1
 ZEM      CONST_3  C3D    C2D    C1D    CHD      180.000    0.000   0
 ZEM      CONST_4  C2D    C1D    ND     ZN       180.000    0.000   0
 ZEM      CONST_5  C1D    ND     C4D    C3D      -30.000    0.000   0
 ZEM      var_6    C2D    C1D    CHD    C4C      180.000   20.000   1
 ZEM      var_7    C1D    CHD    C4C    C3C      180.000   20.000   1
 ZEM      CONST_6  CHD    C4C    NC     ZN         0.000    0.000   0
 ZEM      CONST_7  C4C    NC     C1C    C2C        0.000    0.000   0
 ZEM      var_8    C1C    NC     ZN     NB         0.000   20.000   1
 ZEM      var_9    C4A    NA     ZN     NB         0.000   20.000   1
 ZEM      var_10   C4B    NB     ZN     NC         0.000   20.000   1
 ZEM      var_11   C1D    ND     ZN     NC         0.000   20.000   1
 ZEM      CONST_8  CHD    C4C    C3C    C2C      180.000    0.000   0
 ZEM      var_12   C4C    C3C    CAC    CBC      144.697   20.000   1
 ZEM      CONST_9  C3C    CAC    CBC    HBC1      -0.013    0.000   0
 ZEM      CONST_10 C4C    C3C    C2C    C1C        0.000    0.000   0
 ZEM      var_13   C3C    C2C    CMC    HMC1       1.625   20.000   1
 ZEM      CONST_11 C3C    C2C    C1C    CHC      180.000    0.000   0
 ZEM      var_14   C2C    C1C    CHC    C4B      180.000   20.000   1
 ZEM      var_15   C1C    CHC    C4B    C3B      180.000   20.000   1
 ZEM      CONST_12 CHC    C4B    NB     ZN         0.000    0.000   0
 ZEM      CONST_13 C4B    NB     C1B    C2B        0.000    0.000   0
 ZEM      CONST_14 CHC    C4B    C3B    C2B      180.000    0.000   0
 ZEM      var_16   C4B    C3B    CAB    CBB      138.964   20.000   1
 ZEM      CONST_15 C3B    CAB    CBB    HBB1      -0.030    0.000   0
 ZEM      CONST_16 C4B    C3B    C2B    C1B        0.000    0.000   0
 ZEM      var_17   C3B    C2B    CMB    HMB1      -0.671   20.000   1
 ZEM      CONST_17 C3B    C2B    C1B    CHB      180.000    0.000   0
 ZEM      var_18   C2B    C1B    CHB    C4A      180.000   20.000   1
 ZEM      var_19   C1B    CHB    OZ     HZ       179.968   20.000   1
 ZEM      var_20   C1B    CHB    C4A    C3A      180.000   20.000   1
 ZEM      CONST_18 CHB    C4A    NA     ZN         0.000    0.000   0
 ZEM      CONST_19 C4A    NA     C1A    C2A        0.000    0.000   0
 ZEM      CONST_20 CHB    C4A    C3A    C2A      180.000    0.000   0
 ZEM      var_21   C4A    C3A    CMA    HMA1     179.988   20.000   1
 ZEM      CONST_21 C4A    C3A    C2A    CAA      180.000    0.000   0
 ZEM      CONST_22 C3A    C2A    C1A    NA         0.000    0.000   0
 ZEM      var_22   C2A    C1A    CHA    C4D      180.000   20.000   1
 ZEM      var_23   C3A    C2A    CAA    CBA      -98.298   20.000   2
 ZEM      var_24   C2A    CAA    CBA    CGA     -177.355   20.000   3
 ZEM      var_25   CAA    CBA    CGA    O2A      126.743   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
 ZEM      chir_01  ZN     NC     NA     NB        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
 ZEM      plan-1    NA        0.020
 ZEM      plan-1    ZN        0.020
 ZEM      plan-1    C1A       0.020
 ZEM      plan-1    C4A       0.020
 ZEM      plan-1    C2A       0.020
 ZEM      plan-1    C3A       0.020
 ZEM      plan-1    CHA       0.020
 ZEM      plan-1    CHB       0.020
 ZEM      plan-1    CAA       0.020
 ZEM      plan-1    CMA       0.020
 ZEM      plan-1    HHA       0.020
 ZEM      plan-2    NB        0.020
 ZEM      plan-2    ZN        0.020
 ZEM      plan-2    C1B       0.020
 ZEM      plan-2    C4B       0.020
 ZEM      plan-2    C2B       0.020
 ZEM      plan-2    C3B       0.020
 ZEM      plan-2    CHB       0.020
 ZEM      plan-2    CHC       0.020
 ZEM      plan-2    CMB       0.020
 ZEM      plan-2    CAB       0.020
 ZEM      plan-2    HHC       0.020
 ZEM      plan-2    HAB       0.020
 ZEM      plan-3    NC        0.020
 ZEM      plan-3    ZN        0.020
 ZEM      plan-3    C1C       0.020
 ZEM      plan-3    C4C       0.020
 ZEM      plan-3    C2C       0.020
 ZEM      plan-3    C3C       0.020
 ZEM      plan-3    CHC       0.020
 ZEM      plan-3    CHD       0.020
 ZEM      plan-3    CMC       0.020
 ZEM      plan-3    CAC       0.020
 ZEM      plan-3    HHC       0.020
 ZEM      plan-3    HHD       0.020
 ZEM      plan-3    HAC       0.020
 ZEM      plan-4    ND        0.020
 ZEM      plan-4    ZN        0.020
 ZEM      plan-4    C4D       0.020
 ZEM      plan-4    C1D       0.020
 ZEM      plan-4    C2D       0.020
 ZEM      plan-4    C3D       0.020
 ZEM      plan-4    CHA       0.020
 ZEM      plan-4    CHD       0.020
 ZEM      plan-4    CMD       0.020
 ZEM      plan-4    CAD       0.020
 ZEM      plan-4    HHA       0.020
 ZEM      plan-4    HHD       0.020
 ZEM      plan-5    CHA       0.020
 ZEM      plan-5    C1A       0.020
 ZEM      plan-5    C4D       0.020
 ZEM      plan-5    HHA       0.020
 ZEM      plan-6    CHB       0.020
 ZEM      plan-6    C1B       0.020
 ZEM      plan-6    OZ        0.020
 ZEM      plan-6    C4A       0.020
 ZEM      plan-7    CHC       0.020
 ZEM      plan-7    C1C       0.020
 ZEM      plan-7    C4B       0.020
 ZEM      plan-7    HHC       0.020
 ZEM      plan-8    CHD       0.020
 ZEM      plan-8    C1D       0.020
 ZEM      plan-8    C4C       0.020
 ZEM      plan-8    HHD       0.020
 ZEM      plan-9    CGA       0.020
 ZEM      plan-9    CBA       0.020
 ZEM      plan-9    O1A       0.020
 ZEM      plan-9    O2A       0.020
 ZEM      plan-10   CAB       0.020
 ZEM      plan-10   C3B       0.020
 ZEM      plan-10   CBB       0.020
 ZEM      plan-10   HAB       0.020
 ZEM      plan-10   HBB1      0.020
 ZEM      plan-10   HBB2      0.020
 ZEM      plan-11   CAC       0.020
 ZEM      plan-11   C3C       0.020
 ZEM      plan-11   CBC       0.020
 ZEM      plan-11   HAC       0.020
 ZEM      plan-11   HBC1      0.020
 ZEM      plan-11   HBC2      0.020
 ZEM      plan-12   CGD       0.020
 ZEM      plan-12   CBD       0.020
 ZEM      plan-12   O1D       0.020
 ZEM      plan-12   O2D       0.020
# ------------------------------------------------------
