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
CLN      CLN 'SULFUR SUBSTITUTED PROTOPORPHYRIN IX' non-polymer        74  44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLN
#
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
 CLN           O2D    O    OC       -0.500      0.000    0.000    0.000
 CLN           CGD    C    C         0.000     -0.746    0.233   -0.977
 CLN           O1D    O    OC       -0.500     -0.460    0.173   -2.193
 CLN           CBD    C    CH2       0.000     -2.123    0.593   -0.585
 CLN           HBD1   H    H         0.000     -2.068    0.470    0.498
 CLN           HBD2   H    H         0.000     -2.683   -0.239   -1.017
 CLN           CAD    C    CH2       0.000     -2.809    1.874   -0.906
 CLN           HAD1   H    H         0.000     -2.652    2.093   -1.964
 CLN           HAD2   H    H         0.000     -2.360    2.665   -0.301
 CLN           C3D    C    CR5       0.000     -4.337    1.797   -0.611
 CLN           C2D    C    CR5       0.000     -5.287    1.525   -1.530
 CLN           CMD    C    CH3       0.000     -5.051    1.343   -3.020
 CLN           HMD3   H    H         0.000     -5.417    0.397   -3.325
 CLN           HMD2   H    H         0.000     -5.557    2.105   -3.556
 CLN           HMD1   H    H         0.000     -4.013    1.401   -3.226
 CLN           C1D    C    CR5       0.000     -6.537    1.514   -0.855
 CLN           CHD    C    C1        0.000     -7.783    1.345   -1.460
 CLN           HHD    H    H         0.000     -7.845    1.564   -2.513
 CLN           C4D    C    CR5       0.000     -4.983    1.929    0.662
 CLN           CHA    C    C1        0.000     -4.357    2.220    1.885
 CLN           HHA    H    H         0.000     -3.359    2.624    1.846
 CLN           ND     N    NT        0.000     -6.349    1.774    0.512
 CLN           FE     FE   FE        0.000     -7.709    1.435    1.936
 CLN           NB     N    NT        0.000     -8.976    1.003    3.442
 CLN           C4B    C    CR5       0.000    -10.282    1.479    3.591
 CLN           C3B    C    CR5       0.000    -10.726    1.206    4.929
 CLN           CAB    C    C1        0.000    -12.174    1.588    5.381
 CLN           HAB    H    H         0.000    -12.447    2.516    5.853
 CLN           CBB    C    C2        0.000    -13.066    0.546    5.083
 CLN           HBB2   H    H         0.000    -14.131    0.619    5.322
 CLN           HBB1   H    H         0.000    -12.728   -0.377    4.601
 CLN           C2B    C    CR5       0.000     -9.741    0.580    5.568
 CLN           CMB    C    CH3       0.000     -9.716   -0.019    7.042
 CLN           HMB3   H    H         0.000     -9.556   -1.072    7.015
 CLN           HMB2   H    H         0.000     -8.933    0.426    7.613
 CLN           HMB1   H    H         0.000    -10.642    0.169    7.537
 CLN           C1B    C    CR5       0.000     -8.627    0.475    4.670
 CLN           CHB    C    C1        0.000     -7.488   -0.249    4.880
 CLN           HHB    H    H         0.000     -7.263   -1.287    5.064
 CLN           NA     N    NT        0.000     -6.197    1.552    3.344
 CLN           C4A    C    CR5       0.000     -6.372    1.490    4.697
 CLN           C3A    C    CR5       0.000     -5.131    1.900    5.415
 CLN           CMA    C    CH3       0.000     -5.085    1.931    6.900
 CLN           HMA3   H    H         0.000     -4.292    1.318    7.237
 CLN           HMA2   H    H         0.000     -4.929    2.926    7.223
 CLN           HMA1   H    H         0.000     -6.002    1.571    7.284
 CLN           C2A    C    CR5       0.000     -4.267    2.236    4.465
 CLN           CAA    C    CH2       0.000     -2.844    2.785    4.560
 CLN           HAA1   H    H         0.000     -2.395    2.582    3.586
 CLN           HAA2   H    H         0.000     -2.354    2.174    5.320
 CLN           CBA    C    CH2       0.000     -2.664    4.332    4.920
 CLN           HBA1   H    H         0.000     -1.601    4.577    4.870
 CLN           HBA2   H    H         0.000     -3.027    4.495    5.937
 CLN           CGA    C    C         0.000     -3.443    5.227    3.949
 CLN           O2A    O    OC       -0.500     -4.297    6.039    4.367
 CLN           O1A    O    OC       -0.500     -3.087    4.951    2.782
 CLN           C1A    C    CR5       0.000     -4.918    2.028    3.142
 CLN           NC     N    N         0.000     -9.224    1.078    0.526
 CLN           C4C    C    C         0.000     -8.987    0.910   -0.818
 CLN           C3C    C    CH1       0.000    -10.265    0.625   -1.468
 CLN           H3C    H    H         0.000    -10.414    1.679   -1.741
 CLN           CAC    C    C1        0.000    -10.481    0.210   -2.727
 CLN           HAC    H    H         0.000     -9.888    0.529   -3.567
 CLN           CBC    C    C1        0.000    -11.591   -0.711   -2.838
 CLN           HBC    H    H         0.000    -12.024   -1.166   -3.713
 CLN           S      S    S2        0.000    -12.068   -0.891   -1.023
 CLN           C2C    C    CT        0.000    -11.415    0.657   -0.457
 CLN           CMC    C    CH3       0.000    -12.624    1.557   -0.520
 CLN           HMC3   H    H         0.000    -13.254    1.355    0.305
 CLN           HMC2   H    H         0.000    -12.311    2.567   -0.489
 CLN           HMC1   H    H         0.000    -13.149    1.376   -1.421
 CLN           C1C    C    C         0.000    -10.578    0.818    0.785
 CLN           CHC    C    C1        0.000    -11.012    0.749    2.103
 CLN           HHC    H    H         0.000    -11.912    0.180    2.263
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
 CLN      O2D    n/a    CGD    START
 CLN      CGD    O2D    CBD    .
 CLN      O1D    CGD    .      .
 CLN      CBD    CGD    CAD    .
 CLN      HBD1   CBD    .      .
 CLN      HBD2   CBD    .      .
 CLN      CAD    CBD    C3D    .
 CLN      HAD1   CAD    .      .
 CLN      HAD2   CAD    .      .
 CLN      C3D    CAD    C4D    .
 CLN      C2D    C3D    C1D    .
 CLN      CMD    C2D    HMD1   .
 CLN      HMD3   CMD    .      .
 CLN      HMD2   CMD    .      .
 CLN      HMD1   CMD    .      .
 CLN      C1D    C2D    CHD    .
 CLN      CHD    C1D    HHD    .
 CLN      HHD    CHD    .      .
 CLN      C4D    C3D    ND     .
 CLN      CHA    C4D    HHA    .
 CLN      HHA    CHA    .      .
 CLN      ND     C4D    FE     .
 CLN      FE     ND     NC     .
 CLN      NB     FE     C4B    .
 CLN      C4B    NB     C3B    .
 CLN      C3B    C4B    C2B    .
 CLN      CAB    C3B    CBB    .
 CLN      HAB    CAB    .      .
 CLN      CBB    CAB    HBB1   .
 CLN      HBB2   CBB    .      .
 CLN      HBB1   CBB    .      .
 CLN      C2B    C3B    C1B    .
 CLN      CMB    C2B    HMB1   .
 CLN      HMB3   CMB    .      .
 CLN      HMB2   CMB    .      .
 CLN      HMB1   CMB    .      .
 CLN      C1B    C2B    CHB    .
 CLN      CHB    C1B    HHB    .
 CLN      HHB    CHB    .      .
 CLN      NA     FE     C4A    .
 CLN      C4A    NA     C3A    .
 CLN      C3A    C4A    C2A    .
 CLN      CMA    C3A    HMA1   .
 CLN      HMA3   CMA    .      .
 CLN      HMA2   CMA    .      .
 CLN      HMA1   CMA    .      .
 CLN      C2A    C3A    C1A    .
 CLN      CAA    C2A    CBA    .
 CLN      HAA1   CAA    .      .
 CLN      HAA2   CAA    .      .
 CLN      CBA    CAA    CGA    .
 CLN      HBA1   CBA    .      .
 CLN      HBA2   CBA    .      .
 CLN      CGA    CBA    O1A    .
 CLN      O2A    CGA    .      .
 CLN      O1A    CGA    .      .
 CLN      C1A    C2A    .      .
 CLN      NC     FE     C4C    .
 CLN      C4C    NC     C3C    .
 CLN      C3C    C4C    CAC    .
 CLN      H3C    C3C    .      .
 CLN      CAC    C3C    CBC    .
 CLN      HAC    CAC    .      .
 CLN      CBC    CAC    S      .
 CLN      HBC    CBC    .      .
 CLN      S      CBC    C2C    .
 CLN      C2C    S      C1C    .
 CLN      CMC    C2C    HMC1   .
 CLN      HMC3   CMC    .      .
 CLN      HMC2   CMC    .      .
 CLN      HMC1   CMC    .      .
 CLN      C1C    C2C    CHC    .
 CLN      CHC    C1C    HHC    .
 CLN      HHC    CHC    .      END
 CLN      CHA    C1A    .    ADD
 CLN      CHB    C4A    .    ADD
 CLN      CHC    C4B    .    ADD
 CLN      CHD    C4C    .    ADD
 CLN      NA     C1A    .    ADD
 CLN      NB     C1B    .    ADD
 CLN      NC     C1C    .    ADD
 CLN      C2C    C3C    .    ADD
 CLN      ND     C1D    .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 CLN      NA     FE        single      1.945    0.020
 CLN      NB     FE        single      1.945    0.020
 CLN      NC     FE        single      1.855    0.020
 CLN      FE     ND        single      1.945    0.020
 CLN      CHA    C1A       double      1.483    0.020
 CLN      CHA    C4D       single      1.483    0.020
 CLN      HHA    CHA       single      1.077    0.020
 CLN      CHB    C4A       single      1.483    0.020
 CLN      CHB    C1B       double      1.483    0.020
 CLN      HHB    CHB       single      1.077    0.020
 CLN      CHC    C4B       double      1.483    0.020
 CLN      CHC    C1C       single      1.475    0.020
 CLN      HHC    CHC       single      1.077    0.020
 CLN      CHD    C4C       double      1.340    0.020
 CLN      CHD    C1D       single      1.483    0.020
 CLN      HHD    CHD       single      1.077    0.020
 CLN      NA     C1A       single      1.455    0.020
 CLN      C4A    NA        double      1.455    0.020
 CLN      C1A    C2A       single      1.490    0.020
 CLN      C2A    C3A       double      1.490    0.020
 CLN      CAA    C2A       single      1.510    0.020
 CLN      C3A    C4A       single      1.490    0.020
 CLN      CMA    C3A       single      1.506    0.020
 CLN      HMA1   CMA       single      1.059    0.020
 CLN      HMA2   CMA       single      1.059    0.020
 CLN      HMA3   CMA       single      1.059    0.020
 CLN      CBA    CAA       single      1.524    0.020
 CLN      HAA1   CAA       single      1.092    0.020
 CLN      HAA2   CAA       single      1.092    0.020
 CLN      CGA    CBA       single      1.510    0.020
 CLN      HBA1   CBA       single      1.092    0.020
 CLN      HBA2   CBA       single      1.092    0.020
 CLN      O1A    CGA       deloc       1.250    0.020
 CLN      O2A    CGA       deloc       1.250    0.020
 CLN      NB     C1B       single      1.455    0.020
 CLN      C4B    NB        single      1.455    0.020
 CLN      C1B    C2B       single      1.490    0.020
 CLN      C2B    C3B       double      1.490    0.020
 CLN      CMB    C2B       single      1.506    0.020
 CLN      C3B    C4B       single      1.490    0.020
 CLN      CAB    C3B       single      1.483    0.020
 CLN      HMB1   CMB       single      1.059    0.020
 CLN      HMB2   CMB       single      1.059    0.020
 CLN      HMB3   CMB       single      1.059    0.020
 CLN      CBB    CAB       double      1.320    0.020
 CLN      HAB    CAB       single      1.077    0.020
 CLN      HBB1   CBB       single      1.077    0.020
 CLN      HBB2   CBB       single      1.077    0.020
 CLN      NC     C1C       double      1.260    0.020
 CLN      C4C    NC        single      1.330    0.020
 CLN      C1C    C2C       single      1.507    0.020
 CLN      C2C    C3C       single      1.524    0.020
 CLN      CMC    C2C       single      1.524    0.020
 CLN      C2C    S         single      1.762    0.020
 CLN      C3C    C4C       single      1.500    0.020
 CLN      CAC    C3C       single      1.510    0.020
 CLN      H3C    C3C       single      1.099    0.020
 CLN      HMC1   CMC       single      1.059    0.020
 CLN      HMC2   CMC       single      1.059    0.020
 CLN      HMC3   CMC       single      1.059    0.020
 CLN      CBC    CAC       double      1.330    0.020
 CLN      HAC    CAC       single      1.077    0.020
 CLN      S      CBC       single      1.665    0.020
 CLN      HBC    CBC       single      1.077    0.020
 CLN      ND     C1D       single      1.455    0.020
 CLN      ND     C4D       single      1.455    0.020
 CLN      C1D    C2D       double      1.490    0.020
 CLN      C2D    C3D       single      1.490    0.020
 CLN      CMD    C2D       single      1.506    0.020
 CLN      C4D    C3D       double      1.490    0.020
 CLN      C3D    CAD       single      1.510    0.020
 CLN      HMD1   CMD       single      1.059    0.020
 CLN      HMD2   CMD       single      1.059    0.020
 CLN      HMD3   CMD       single      1.059    0.020
 CLN      CAD    CBD       single      1.524    0.020
 CLN      HAD1   CAD       single      1.092    0.020
 CLN      HAD2   CAD       single      1.092    0.020
 CLN      CBD    CGD       single      1.510    0.020
 CLN      HBD1   CBD       single      1.092    0.020
 CLN      HBD2   CBD       single      1.092    0.020
 CLN      O1D    CGD       deloc       1.250    0.020
 CLN      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
 CLN      O2D    CGD    O1D     123.000    3.000
 CLN      O2D    CGD    CBD     118.500    3.000
 CLN      O1D    CGD    CBD     118.500    3.000
 CLN      CGD    CBD    HBD1    109.470    3.000
 CLN      CGD    CBD    HBD2    109.470    3.000
 CLN      CGD    CBD    CAD     109.470    3.000
 CLN      HBD1   CBD    HBD2    107.900    3.000
 CLN      HBD1   CBD    CAD     109.470    3.000
 CLN      HBD2   CBD    CAD     109.470    3.000
 CLN      CBD    CAD    HAD1    109.470    3.000
 CLN      CBD    CAD    HAD2    109.470    3.000
 CLN      CBD    CAD    C3D     109.470    3.000
 CLN      HAD1   CAD    HAD2    107.900    3.000
 CLN      HAD1   CAD    C3D     109.470    3.000
 CLN      HAD2   CAD    C3D     109.470    3.000
 CLN      CAD    C3D    C2D     126.000    3.000
 CLN      CAD    C3D    C4D     126.000    3.000
 CLN      C2D    C3D    C4D     108.000    3.000
 CLN      C3D    C2D    CMD     126.000    3.000
 CLN      C3D    C2D    C1D     108.000    3.000
 CLN      CMD    C2D    C1D     126.000    3.000
 CLN      C2D    CMD    HMD3    109.470    3.000
 CLN      C2D    CMD    HMD2    109.470    3.000
 CLN      C2D    CMD    HMD1    109.470    3.000
 CLN      HMD3   CMD    HMD2    109.470    3.000
 CLN      HMD3   CMD    HMD1    109.470    3.000
 CLN      HMD2   CMD    HMD1    109.470    3.000
 CLN      C2D    C1D    CHD     117.000    3.000
 CLN      C2D    C1D    ND      108.000    3.000
 CLN      CHD    C1D    ND      108.000    3.000
 CLN      C1D    CHD    HHD     120.000    3.000
 CLN      C1D    CHD    C4C     120.000    3.000
 CLN      HHD    CHD    C4C     120.000    3.000
 CLN      C3D    C4D    CHA     117.000    3.000
 CLN      C3D    C4D    ND      108.000    3.000
 CLN      CHA    C4D    ND      108.000    3.000
 CLN      C4D    CHA    HHA     120.000    3.000
 CLN      C4D    CHA    C1A     120.000    3.000
 CLN      HHA    CHA    C1A     120.000    3.000
 CLN      C4D    ND     FE      109.500    3.000
 CLN      C4D    ND     C1D     109.500    3.000
 CLN      FE     ND     C1D     109.500    3.000
 CLN      ND     FE     NB      180.000    3.000
 CLN      ND     FE     NA       90.000    3.000
 CLN      ND     FE     NC       90.000    3.000
 CLN      NB     FE     NA       90.000    3.000
 CLN      NB     FE     NC       90.000    3.000
 CLN      NA     FE     NC      180.000    3.000
 CLN      FE     NB     C4B     109.500    3.000
 CLN      FE     NB     C1B     109.500    3.000
 CLN      C4B    NB     C1B     109.500    3.000
 CLN      NB     C4B    C3B     108.000    3.000
 CLN      NB     C4B    CHC     108.000    3.000
 CLN      C3B    C4B    CHC     117.000    3.000
 CLN      C4B    C3B    CAB     117.000    3.000
 CLN      C4B    C3B    C2B     108.000    3.000
 CLN      CAB    C3B    C2B     117.000    3.000
 CLN      C3B    CAB    HAB     120.000    3.000
 CLN      C3B    CAB    CBB     120.000    3.000
 CLN      HAB    CAB    CBB     120.000    3.000
 CLN      CAB    CBB    HBB2    120.000    3.000
 CLN      CAB    CBB    HBB1    120.000    3.000
 CLN      HBB2   CBB    HBB1    120.000    3.000
 CLN      C3B    C2B    CMB     126.000    3.000
 CLN      C3B    C2B    C1B     108.000    3.000
 CLN      CMB    C2B    C1B     126.000    3.000
 CLN      C2B    CMB    HMB3    109.470    3.000
 CLN      C2B    CMB    HMB2    109.470    3.000
 CLN      C2B    CMB    HMB1    109.470    3.000
 CLN      HMB3   CMB    HMB2    109.470    3.000
 CLN      HMB3   CMB    HMB1    109.470    3.000
 CLN      HMB2   CMB    HMB1    109.470    3.000
 CLN      C2B    C1B    CHB     117.000    3.000
 CLN      C2B    C1B    NB      108.000    3.000
 CLN      CHB    C1B    NB      108.000    3.000
 CLN      C1B    CHB    HHB     120.000    3.000
 CLN      C1B    CHB    C4A     120.000    3.000
 CLN      HHB    CHB    C4A     120.000    3.000
 CLN      FE     NA     C4A     109.500    3.000
 CLN      FE     NA     C1A     109.500    3.000
 CLN      C4A    NA     C1A     109.500    3.000
 CLN      NA     C4A    C3A     108.000    3.000
 CLN      NA     C4A    CHB     108.000    3.000
 CLN      C3A    C4A    CHB     117.000    3.000
 CLN      C4A    C3A    CMA     126.000    3.000
 CLN      C4A    C3A    C2A     108.000    3.000
 CLN      CMA    C3A    C2A     126.000    3.000
 CLN      C3A    CMA    HMA3    109.470    3.000
 CLN      C3A    CMA    HMA2    109.470    3.000
 CLN      C3A    CMA    HMA1    109.470    3.000
 CLN      HMA3   CMA    HMA2    109.470    3.000
 CLN      HMA3   CMA    HMA1    109.470    3.000
 CLN      HMA2   CMA    HMA1    109.470    3.000
 CLN      C3A    C2A    CAA     126.000    3.000
 CLN      C3A    C2A    C1A     108.000    3.000
 CLN      CAA    C2A    C1A     126.000    3.000
 CLN      C2A    CAA    HAA1    109.470    3.000
 CLN      C2A    CAA    HAA2    109.470    3.000
 CLN      C2A    CAA    CBA     109.470    3.000
 CLN      HAA1   CAA    HAA2    107.900    3.000
 CLN      HAA1   CAA    CBA     109.470    3.000
 CLN      HAA2   CAA    CBA     109.470    3.000
 CLN      CAA    CBA    HBA1    109.470    3.000
 CLN      CAA    CBA    HBA2    109.470    3.000
 CLN      CAA    CBA    CGA     109.470    3.000
 CLN      HBA1   CBA    HBA2    107.900    3.000
 CLN      HBA1   CBA    CGA     109.470    3.000
 CLN      HBA2   CBA    CGA     109.470    3.000
 CLN      CBA    CGA    O2A     118.500    3.000
 CLN      CBA    CGA    O1A     118.500    3.000
 CLN      O2A    CGA    O1A     123.000    3.000
 CLN      C2A    C1A    CHA     117.000    3.000
 CLN      C2A    C1A    NA      108.000    3.000
 CLN      CHA    C1A    NA      108.000    3.000
 CLN      FE     NC     C4C     120.000    3.000
 CLN      FE     NC     C1C     120.000    3.000
 CLN      C4C    NC     C1C     120.000    3.000
 CLN      NC     C4C    C3C     116.500    3.000
 CLN      NC     C4C    CHD     116.500    3.000
 CLN      C3C    C4C    CHD     120.000    3.000
 CLN      C4C    C3C    H3C     108.810    3.000
 CLN      C4C    C3C    CAC     109.470    3.000
 CLN      C4C    C3C    C2C     109.470    3.000
 CLN      H3C    C3C    CAC     108.810    3.000
 CLN      H3C    C3C    C2C     108.340    3.000
 CLN      CAC    C3C    C2C     109.470    3.000
 CLN      C3C    CAC    HAC     120.000    3.000
 CLN      C3C    CAC    CBC     120.000    3.000
 CLN      HAC    CAC    CBC     120.000    3.000
 CLN      CAC    CBC    HBC     120.000    3.000
 CLN      CAC    CBC    S       120.000    3.000
 CLN      HBC    CBC    S       120.000    3.000
 CLN      CBC    S      C2C      97.525    3.000
 CLN      S      C2C    CMC     109.500    3.000
 CLN      S      C2C    C1C     109.500    3.000
 CLN      S      C2C    C3C     109.500    3.000
 CLN      CMC    C2C    C1C     109.470    3.000
 CLN      CMC    C2C    C3C     111.000    3.000
 CLN      C1C    C2C    C3C     109.470    3.000
 CLN      C2C    CMC    HMC3    109.470    3.000
 CLN      C2C    CMC    HMC2    109.470    3.000
 CLN      C2C    CMC    HMC1    109.470    3.000
 CLN      HMC3   CMC    HMC2    109.470    3.000
 CLN      HMC3   CMC    HMC1    109.470    3.000
 CLN      HMC2   CMC    HMC1    109.470    3.000
 CLN      C2C    C1C    CHC     120.000    3.000
 CLN      C2C    C1C    NC      116.500    3.000
 CLN      CHC    C1C    NC      116.500    3.000
 CLN      C1C    CHC    HHC     120.000    3.000
 CLN      C1C    CHC    C4B     120.000    3.000
 CLN      HHC    CHC    C4B     120.000    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
 CLN      var_1    O2D    CGD    CBD    CAD      120.002   20.000   3
 CLN      var_2    CGD    CBD    CAD    C3D      167.699   20.000   3
 CLN      var_3    CBD    CAD    C3D    C4D       80.138   20.000   2
 CLN      CONST_1  CAD    C3D    C2D    C1D      180.000    0.000   0
 CLN      var_4    C3D    C2D    CMD    HMD1       3.588   20.000   1
 CLN      CONST_2  C3D    C2D    C1D    CHD      180.000    0.000   0
 CLN      var_5    C2D    C1D    CHD    C4C      150.000   20.000   1
 CLN      var_6    C1D    CHD    C4C    NC        30.000   20.000   1
 CLN      CONST_3  CAD    C3D    C4D    ND       180.000    0.000   0
 CLN      var_7    C3D    C4D    CHA    C1A     -150.000   20.000   1
 CLN      var_8    C4D    CHA    C1A    C2A      180.000   20.000   1
 CLN      CONST_4  C3D    C4D    ND     FE       150.000    0.000   0
 CLN      CONST_5  C4D    ND     C1D    C2D        0.000    0.000   0
 CLN      var_9    C4D    ND     FE     NA         0.000   20.000   1
 CLN      var_10   C1B    NB     FE     NA         0.000   20.000   1
 CLN      CONST_6  FE     NB     C1B    C2B      180.000    0.000   0
 CLN      CONST_7  FE     NB     C4B    C3B      180.000    0.000   0
 CLN      CONST_8  NB     C4B    C3B    C2B        0.000    0.000   0
 CLN      var_11   C4B    C3B    CAB    CBB       87.432   20.000   1
 CLN      CONST_9  C3B    CAB    CBB    HBB1      -0.012    0.000   0
 CLN      CONST_10 C4B    C3B    C2B    C1B        0.000    0.000   0
 CLN      var_12   C3B    C2B    CMB    HMB1      -1.855   20.000   1
 CLN      CONST_11 C3B    C2B    C1B    CHB      180.000    0.000   0
 CLN      var_13   C2B    C1B    CHB    C4A      180.000   20.000   1
 CLN      var_14   C1B    CHB    C4A    NA       -30.000   20.000   1
 CLN      var_15   C1A    NA     FE     ND         0.000   20.000   1
 CLN      CONST_12 FE     NA     C1A    C2A      180.000    0.000   0
 CLN      CONST_13 FE     NA     C4A    C3A      180.000    0.000   0
 CLN      CONST_14 NA     C4A    C3A    C2A        0.000    0.000   0
 CLN      var_16   C4A    C3A    CMA    HMA1       3.682   20.000   1
 CLN      CONST_15 C4A    C3A    C2A    C1A        0.000    0.000   0
 CLN      var_17   C3A    C2A    CAA    CBA      -77.273   20.000   2
 CLN      var_18   C2A    CAA    CBA    CGA      -54.947   20.000   3
 CLN      var_19   CAA    CBA    CGA    O1A      -54.923   20.000   3
 CLN      CONST_16 C3A    C2A    C1A    CHA      180.000    0.000   0
 CLN      var_20   C4C    NC     FE     ND         0.000   20.000   1
 CLN      CONST_17 FE     NC     C1C    C2C      180.000    0.000   0
 CLN      CONST_18 FE     NC     C4C    C3C      180.000    0.000   0
 CLN      var_21   NC     C4C    C3C    CAC      180.000   20.000   3
 CLN      var_22   C4C    C3C    CAC    CBC      150.000   20.000   1
 CLN      var_23   C3C    CAC    CBC    S          0.000   20.000   1
 CLN      var_24   CAC    CBC    S      C2C       30.000   20.000   1
 CLN      var_25   CBC    S      C2C    C1C     -120.000   20.000   1
 CLN      var_26   S      C2C    C3C    C4C     -120.000   20.000   1
 CLN      var_27   S      C2C    CMC    HMC1     -43.001   20.000   1
 CLN      var_28   S      C2C    C1C    CHC      -60.000   20.000   1
 CLN      var_29   C2C    C1C    CHC    C4B      180.000   20.000   1
 CLN      var_30   C1C    CHC    C4B    NB         0.000   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
 CLN      chir_01  NA     FE     C1A    C4A       negativ
 CLN      chir_02  NB     FE     C1B    C4B       negativ
 CLN      chir_03  C2C    C1C    C3C    CMC       positiv
 CLN      chir_04  C3C    C2C    C4C    CAC       negativ
 CLN      chir_05  ND     FE     C1D    C4D       positiv
 CLN      chir_06  FE     ND     NB     NA        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
 CLN      plan-1    CHA       0.020
 CLN      plan-1    C1A       0.020
 CLN      plan-1    C4D       0.020
 CLN      plan-1    HHA       0.020
 CLN      plan-2    CHB       0.020
 CLN      plan-2    C4A       0.020
 CLN      plan-2    C1B       0.020
 CLN      plan-2    HHB       0.020
 CLN      plan-3    CHC       0.020
 CLN      plan-3    C4B       0.020
 CLN      plan-3    C1C       0.020
 CLN      plan-3    HHC       0.020
 CLN      plan-4    CHD       0.020
 CLN      plan-4    C4C       0.020
 CLN      plan-4    C1D       0.020
 CLN      plan-4    HHD       0.020
 CLN      plan-5    C1A       0.020
 CLN      plan-5    CHA       0.020
 CLN      plan-5    NA        0.020
 CLN      plan-5    C2A       0.020
 CLN      plan-5    C3A       0.020
 CLN      plan-5    C4A       0.020
 CLN      plan-5    CAA       0.020
 CLN      plan-5    CMA       0.020
 CLN      plan-5    CHB       0.020
 CLN      plan-5    HHA       0.020
 CLN      plan-5    HHB       0.020
 CLN      plan-6    CGA       0.020
 CLN      plan-6    CBA       0.020
 CLN      plan-6    O1A       0.020
 CLN      plan-6    O2A       0.020
 CLN      plan-7    C1B       0.020
 CLN      plan-7    CHB       0.020
 CLN      plan-7    NB        0.020
 CLN      plan-7    C2B       0.020
 CLN      plan-7    C3B       0.020
 CLN      plan-7    C4B       0.020
 CLN      plan-7    CMB       0.020
 CLN      plan-7    CAB       0.020
 CLN      plan-7    CHC       0.020
 CLN      plan-7    HHB       0.020
 CLN      plan-7    HAB       0.020
 CLN      plan-7    HHC       0.020
 CLN      plan-8    CAB       0.020
 CLN      plan-8    C3B       0.020
 CLN      plan-8    CBB       0.020
 CLN      plan-8    HAB       0.020
 CLN      plan-8    HBB1      0.020
 CLN      plan-8    HBB2      0.020
 CLN      plan-9    NC        0.020
 CLN      plan-9    FE        0.020
 CLN      plan-9    C1C       0.020
 CLN      plan-9    C4C       0.020
 CLN      plan-10   C1C       0.020
 CLN      plan-10   CHC       0.020
 CLN      plan-10   NC        0.020
 CLN      plan-10   C2C       0.020
 CLN      plan-10   HHC       0.020
 CLN      plan-11   C4C       0.020
 CLN      plan-11   CHD       0.020
 CLN      plan-11   NC        0.020
 CLN      plan-11   C3C       0.020
 CLN      plan-11   HHD       0.020
 CLN      plan-12   CAC       0.020
 CLN      plan-12   C3C       0.020
 CLN      plan-12   CBC       0.020
 CLN      plan-12   HAC       0.020
 CLN      plan-12   HBC       0.020
 CLN      plan-13   CBC       0.020
 CLN      plan-13   CAC       0.020
 CLN      plan-13   S         0.020
 CLN      plan-13   HBC       0.020
 CLN      plan-13   HAC       0.020
 CLN      plan-14   C1D       0.020
 CLN      plan-14   CHD       0.020
 CLN      plan-14   ND        0.020
 CLN      plan-14   C2D       0.020
 CLN      plan-14   C3D       0.020
 CLN      plan-14   C4D       0.020
 CLN      plan-14   CMD       0.020
 CLN      plan-14   CAD       0.020
 CLN      plan-14   CHA       0.020
 CLN      plan-14   HHD       0.020
 CLN      plan-14   HHA       0.020
 CLN      plan-15   CGD       0.020
 CLN      plan-15   CBD       0.020
 CLN      plan-15   O1D       0.020
 CLN      plan-15   O2D       0.020
# ------------------------------------------------------
