File: PP9.cif

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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
PP9      PP9 'PROTOPORPHYRIN IX                   ' non-polymer        74  42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PP9
#
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
 PP9           O2D    O    OC       -0.500      0.000    0.000    0.000
 PP9           CGD    C    C         0.000      0.922   -0.265    0.803
 PP9           O1D    O    OC       -0.500      0.757   -0.270    2.043
 PP9           CBD    C    CH2       0.000      2.297   -0.579    0.238
 PP9           HBD1   H    H         0.000      2.184   -1.324   -0.553
 PP9           HBD2   H    H         0.000      2.914   -0.992    1.039
 PP9           CAD    C    CH2       0.000      2.962    0.666   -0.326
 PP9           HAD1   H    H         0.000      2.871    1.401    0.476
 PP9           HAD2   H    H         0.000      2.317    0.956   -1.158
 PP9           C3D    C    CR5       0.000      4.407    0.606   -0.799
 PP9           C4D    C    CR5       0.000      4.975    0.780   -2.145
 PP9           ND     N    NRD5      0.000      6.340    0.750   -2.098
 PP9           CHA    C    C1        0.000      4.281    0.936   -3.334
 PP9           HHA    H    H         0.000      3.208    0.959   -3.240
 PP9           C2D    C    CR5       0.000      5.444    0.480    0.041
 PP9           CMD    C    CH3       0.000      5.350    0.268    1.550
 PP9           HMD3   H    H         0.000      5.823   -0.644    1.813
 PP9           HMD2   H    H         0.000      5.829    1.068    2.054
 PP9           HMD1   H    H         0.000      4.331    0.230    1.843
 PP9           C1D    C    CR5       0.000      6.636    0.589   -0.761
 PP9           CHD    C    C1        0.000      7.903    0.604   -0.249
 PP9           HHD    H    H         0.000      8.019    0.448    0.811
 PP9           C4C    C    CR5       0.000      9.031    0.804   -0.988
 PP9           NC     N    NR15      0.000      9.031    1.038   -2.341
 PP9           HNC    H    H         0.000      8.228    1.003   -3.001
 PP9           C3C    C    CR5       0.000     10.374    0.840   -0.461
 PP9           CAC    C    C1        0.000     10.878    0.071    0.557
 PP9           HAC    H    H         0.000     10.711    0.326    1.589
 PP9           CBC    C    C2        0.000     11.649   -1.107    0.179
 PP9           HBC2   H    H         0.000     12.095   -1.789    0.927
 PP9           HBC1   H    H         0.000     11.831   -1.385   -0.875
 PP9           C2C    C    CR5       0.000     11.121    1.353   -1.447
 PP9           CMC    C    CH3       0.000     12.497    1.963   -1.361
 PP9           HMC3   H    H         0.000     13.144    1.473   -2.042
 PP9           HMC2   H    H         0.000     12.443    2.992   -1.604
 PP9           HMC1   H    H         0.000     12.872    1.852   -0.377
 PP9           C1C    C    CR5       0.000     10.338    1.329   -2.614
 PP9           CHC    C    C1        0.000     10.914    1.267   -3.841
 PP9           HHC    H    H         0.000     11.983    1.377   -3.909
 PP9           C4B    C    CR5       0.000     10.211    1.072   -4.991
 PP9           NB     N    NRD5      0.000      8.841    0.998   -5.073
 PP9           C3B    C    CR5       0.000     10.807    1.213   -6.272
 PP9           CAB    C    C1        0.000     12.136    1.392   -6.549
 PP9           HAB    H    H         0.000     12.763    0.568   -6.844
 PP9           CBB    C    C2        0.000     12.657    2.719   -6.431
 PP9           HBB2   H    H         0.000     13.712    2.953   -6.635
 PP9           HBB1   H    H         0.000     12.026    3.569   -6.130
 PP9           C2B    C    CR5       0.000      9.806    1.279   -7.139
 PP9           CMB    C    CH3       0.000      9.975    1.677   -8.575
 PP9           HMB3   H    H         0.000      9.497    0.965   -9.196
 PP9           HMB2   H    H         0.000      9.541    2.630   -8.730
 PP9           HMB1   H    H         0.000     11.007    1.715   -8.811
 PP9           C1B    C    CR5       0.000      8.587    1.109   -6.415
 PP9           CHB    C    C1        0.000      7.346    1.178   -6.976
 PP9           HHB    H    H         0.000      7.283    1.262   -8.048
 PP9           C4A    C    CR5       0.000      6.175    1.147   -6.270
 PP9           NA     N    NR15      0.000      6.103    1.033   -4.900
 PP9           HNA    H    H         0.000      6.889    0.942   -4.225
 PP9           C3A    C    CR5       0.000      4.866    1.266   -6.869
 PP9           CMA    C    CH3       0.000      4.542    1.389   -8.356
 PP9           HMA3   H    H         0.000      3.933    0.575   -8.658
 PP9           HMA2   H    H         0.000      4.024    2.297   -8.535
 PP9           HMA1   H    H         0.000      5.440    1.382   -8.920
 PP9           C2A    C    CR5       0.000      3.972    1.240   -5.865
 PP9           C1A    C    CR5       0.000      4.762    1.066   -4.626
 PP9           CAA    C    CH2       0.000      2.461    1.377   -6.075
 PP9           HAA1   H    H         0.000      2.021    1.281   -5.080
 PP9           HAA2   H    H         0.000      2.175    0.515   -6.683
 PP9           CBA    C    CH2       0.000      1.958    2.653   -6.734
 PP9           HBA1   H    H         0.000      2.487    2.705   -7.688
 PP9           HBA2   H    H         0.000      2.303    3.460   -6.084
 PP9           CGA    C    C         0.000      0.465    2.797   -6.972
 PP9           O1A    O    OC       -0.500     -0.084    3.857   -6.596
 PP9           O2A    O    OC       -0.500     -0.160    1.884   -7.556
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
 PP9      O2D    n/a    CGD    START
 PP9      CGD    O2D    CBD    .
 PP9      O1D    CGD    .      .
 PP9      CBD    CGD    CAD    .
 PP9      HBD1   CBD    .      .
 PP9      HBD2   CBD    .      .
 PP9      CAD    CBD    C3D    .
 PP9      HAD1   CAD    .      .
 PP9      HAD2   CAD    .      .
 PP9      C3D    CAD    C2D    .
 PP9      C4D    C3D    CHA    .
 PP9      ND     C4D    .      .
 PP9      CHA    C4D    HHA    .
 PP9      HHA    CHA    .      .
 PP9      C2D    C3D    C1D    .
 PP9      CMD    C2D    HMD1   .
 PP9      HMD3   CMD    .      .
 PP9      HMD2   CMD    .      .
 PP9      HMD1   CMD    .      .
 PP9      C1D    C2D    CHD    .
 PP9      CHD    C1D    C4C    .
 PP9      HHD    CHD    .      .
 PP9      C4C    CHD    C3C    .
 PP9      NC     C4C    HNC    .
 PP9      HNC    NC     .      .
 PP9      C3C    C4C    C2C    .
 PP9      CAC    C3C    CBC    .
 PP9      HAC    CAC    .      .
 PP9      CBC    CAC    HBC1   .
 PP9      HBC2   CBC    .      .
 PP9      HBC1   CBC    .      .
 PP9      C2C    C3C    C1C    .
 PP9      CMC    C2C    HMC1   .
 PP9      HMC3   CMC    .      .
 PP9      HMC2   CMC    .      .
 PP9      HMC1   CMC    .      .
 PP9      C1C    C2C    CHC    .
 PP9      CHC    C1C    C4B    .
 PP9      HHC    CHC    .      .
 PP9      C4B    CHC    C3B    .
 PP9      NB     C4B    .      .
 PP9      C3B    C4B    C2B    .
 PP9      CAB    C3B    CBB    .
 PP9      HAB    CAB    .      .
 PP9      CBB    CAB    HBB1   .
 PP9      HBB2   CBB    .      .
 PP9      HBB1   CBB    .      .
 PP9      C2B    C3B    C1B    .
 PP9      CMB    C2B    HMB1   .
 PP9      HMB3   CMB    .      .
 PP9      HMB2   CMB    .      .
 PP9      HMB1   CMB    .      .
 PP9      C1B    C2B    CHB    .
 PP9      CHB    C1B    C4A    .
 PP9      HHB    CHB    .      .
 PP9      C4A    CHB    C3A    .
 PP9      NA     C4A    HNA    .
 PP9      HNA    NA     .      .
 PP9      C3A    C4A    C2A    .
 PP9      CMA    C3A    HMA1   .
 PP9      HMA3   CMA    .      .
 PP9      HMA2   CMA    .      .
 PP9      HMA1   CMA    .      .
 PP9      C2A    C3A    CAA    .
 PP9      C1A    C2A    .      .
 PP9      CAA    C2A    CBA    .
 PP9      HAA1   CAA    .      .
 PP9      HAA2   CAA    .      .
 PP9      CBA    CAA    CGA    .
 PP9      HBA1   CBA    .      .
 PP9      HBA2   CBA    .      .
 PP9      CGA    CBA    O2A    .
 PP9      O1A    CGA    .      .
 PP9      O2A    CGA    .      END
 PP9      CHA    C1A    .    ADD
 PP9      NA     C1A    .    ADD
 PP9      NB     C1B    .    ADD
 PP9      NC     C1C    .    ADD
 PP9      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
 PP9      CHA    C1A       single      1.483    0.020
 PP9      CHA    C4D       double      1.483    0.020
 PP9      HHA    CHA       single      1.077    0.020
 PP9      C4A    CHB       single      1.483    0.020
 PP9      CHB    C1B       double      1.483    0.020
 PP9      HHB    CHB       single      1.077    0.020
 PP9      C4B    CHC       single      1.483    0.020
 PP9      CHC    C1C       double      1.483    0.020
 PP9      HHC    CHC       single      1.077    0.020
 PP9      C4C    CHD       double      1.483    0.020
 PP9      CHD    C1D       single      1.483    0.020
 PP9      HHD    CHD       single      1.077    0.020
 PP9      NA     C1A       single      1.340    0.020
 PP9      NA     C4A       single      1.340    0.020
 PP9      HNA    NA        single      1.040    0.020
 PP9      C1A    C2A       double      1.490    0.020
 PP9      C2A    C3A       single      1.490    0.020
 PP9      CAA    C2A       single      1.510    0.020
 PP9      C3A    C4A       double      1.490    0.020
 PP9      CMA    C3A       single      1.506    0.020
 PP9      HMA1   CMA       single      1.059    0.020
 PP9      HMA2   CMA       single      1.059    0.020
 PP9      HMA3   CMA       single      1.059    0.020
 PP9      CBA    CAA       single      1.524    0.020
 PP9      HAA1   CAA       single      1.092    0.020
 PP9      HAA2   CAA       single      1.092    0.020
 PP9      CGA    CBA       single      1.510    0.020
 PP9      HBA1   CBA       single      1.092    0.020
 PP9      HBA2   CBA       single      1.092    0.020
 PP9      O1A    CGA       deloc       1.250    0.020
 PP9      O2A    CGA       deloc       1.250    0.020
 PP9      NB     C1B       single      1.350    0.020
 PP9      NB     C4B       double      1.350    0.020
 PP9      C1B    C2B       single      1.490    0.020
 PP9      C2B    C3B       double      1.490    0.020
 PP9      CMB    C2B       single      1.506    0.020
 PP9      C3B    C4B       single      1.490    0.020
 PP9      CAB    C3B       single      1.483    0.020
 PP9      HMB1   CMB       single      1.059    0.020
 PP9      HMB2   CMB       single      1.059    0.020
 PP9      HMB3   CMB       single      1.059    0.020
 PP9      CBB    CAB       double      1.320    0.020
 PP9      HAB    CAB       single      1.077    0.020
 PP9      HBB1   CBB       single      1.077    0.020
 PP9      HBB2   CBB       single      1.077    0.020
 PP9      NC     C1C       single      1.340    0.020
 PP9      NC     C4C       single      1.340    0.020
 PP9      HNC    NC        single      1.040    0.020
 PP9      C1C    C2C       single      1.490    0.020
 PP9      C2C    C3C       double      1.490    0.020
 PP9      CMC    C2C       single      1.506    0.020
 PP9      C3C    C4C       single      1.490    0.020
 PP9      CAC    C3C       single      1.483    0.020
 PP9      HMC1   CMC       single      1.059    0.020
 PP9      HMC2   CMC       single      1.059    0.020
 PP9      HMC3   CMC       single      1.059    0.020
 PP9      CBC    CAC       double      1.320    0.020
 PP9      HAC    CAC       single      1.077    0.020
 PP9      HBC1   CBC       single      1.077    0.020
 PP9      HBC2   CBC       single      1.077    0.020
 PP9      ND     C1D       double      1.350    0.020
 PP9      ND     C4D       single      1.350    0.020
 PP9      C1D    C2D       single      1.490    0.020
 PP9      C2D    C3D       double      1.490    0.020
 PP9      CMD    C2D       single      1.506    0.020
 PP9      C4D    C3D       single      1.490    0.020
 PP9      C3D    CAD       single      1.510    0.020
 PP9      HMD1   CMD       single      1.059    0.020
 PP9      HMD2   CMD       single      1.059    0.020
 PP9      HMD3   CMD       single      1.059    0.020
 PP9      CAD    CBD       single      1.524    0.020
 PP9      HAD1   CAD       single      1.092    0.020
 PP9      HAD2   CAD       single      1.092    0.020
 PP9      CBD    CGD       single      1.510    0.020
 PP9      HBD1   CBD       single      1.092    0.020
 PP9      HBD2   CBD       single      1.092    0.020
 PP9      O1D    CGD       deloc       1.250    0.020
 PP9      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
 PP9      O2D    CGD    O1D     123.000    3.000
 PP9      O2D    CGD    CBD     118.500    3.000
 PP9      O1D    CGD    CBD     118.500    3.000
 PP9      CGD    CBD    HBD1    109.470    3.000
 PP9      CGD    CBD    HBD2    109.470    3.000
 PP9      CGD    CBD    CAD     109.470    3.000
 PP9      HBD1   CBD    HBD2    107.900    3.000
 PP9      HBD1   CBD    CAD     109.470    3.000
 PP9      HBD2   CBD    CAD     109.470    3.000
 PP9      CBD    CAD    HAD1    109.470    3.000
 PP9      CBD    CAD    HAD2    109.470    3.000
 PP9      CBD    CAD    C3D     109.470    3.000
 PP9      HAD1   CAD    HAD2    107.900    3.000
 PP9      HAD1   CAD    C3D     109.470    3.000
 PP9      HAD2   CAD    C3D     109.470    3.000
 PP9      CAD    C3D    C4D     126.000    3.000
 PP9      CAD    C3D    C2D     126.000    3.000
 PP9      C4D    C3D    C2D     108.000    3.000
 PP9      C3D    C4D    ND      108.000    3.000
 PP9      C3D    C4D    CHA     117.000    3.000
 PP9      ND     C4D    CHA     108.000    3.000
 PP9      C4D    ND     C1D     108.000    3.000
 PP9      C4D    CHA    HHA     120.000    3.000
 PP9      C4D    CHA    C1A     120.000    3.000
 PP9      HHA    CHA    C1A     120.000    3.000
 PP9      C3D    C2D    CMD     126.000    3.000
 PP9      C3D    C2D    C1D     108.000    3.000
 PP9      CMD    C2D    C1D     126.000    3.000
 PP9      C2D    CMD    HMD3    109.470    3.000
 PP9      C2D    CMD    HMD2    109.470    3.000
 PP9      C2D    CMD    HMD1    109.470    3.000
 PP9      HMD3   CMD    HMD2    109.470    3.000
 PP9      HMD3   CMD    HMD1    109.470    3.000
 PP9      HMD2   CMD    HMD1    109.470    3.000
 PP9      C2D    C1D    CHD     117.000    3.000
 PP9      C2D    C1D    ND      108.000    3.000
 PP9      CHD    C1D    ND      108.000    3.000
 PP9      C1D    CHD    HHD     120.000    3.000
 PP9      C1D    CHD    C4C     120.000    3.000
 PP9      HHD    CHD    C4C     120.000    3.000
 PP9      CHD    C4C    NC      108.000    3.000
 PP9      CHD    C4C    C3C     117.000    3.000
 PP9      NC     C4C    C3C     108.000    3.000
 PP9      C4C    NC     HNC     126.000    3.000
 PP9      C4C    NC     C1C     108.000    3.000
 PP9      HNC    NC     C1C     126.000    3.000
 PP9      C4C    C3C    CAC     117.000    3.000
 PP9      C4C    C3C    C2C     108.000    3.000
 PP9      CAC    C3C    C2C     117.000    3.000
 PP9      C3C    CAC    HAC     120.000    3.000
 PP9      C3C    CAC    CBC     120.000    3.000
 PP9      HAC    CAC    CBC     120.000    3.000
 PP9      CAC    CBC    HBC2    120.000    3.000
 PP9      CAC    CBC    HBC1    120.000    3.000
 PP9      HBC2   CBC    HBC1    120.000    3.000
 PP9      C3C    C2C    CMC     126.000    3.000
 PP9      C3C    C2C    C1C     108.000    3.000
 PP9      CMC    C2C    C1C     126.000    3.000
 PP9      C2C    CMC    HMC3    109.470    3.000
 PP9      C2C    CMC    HMC2    109.470    3.000
 PP9      C2C    CMC    HMC1    109.470    3.000
 PP9      HMC3   CMC    HMC2    109.470    3.000
 PP9      HMC3   CMC    HMC1    109.470    3.000
 PP9      HMC2   CMC    HMC1    109.470    3.000
 PP9      C2C    C1C    CHC     117.000    3.000
 PP9      C2C    C1C    NC      108.000    3.000
 PP9      CHC    C1C    NC      108.000    3.000
 PP9      C1C    CHC    HHC     120.000    3.000
 PP9      C1C    CHC    C4B     120.000    3.000
 PP9      HHC    CHC    C4B     120.000    3.000
 PP9      CHC    C4B    NB      108.000    3.000
 PP9      CHC    C4B    C3B     117.000    3.000
 PP9      NB     C4B    C3B     108.000    3.000
 PP9      C4B    NB     C1B     108.000    3.000
 PP9      C4B    C3B    CAB     117.000    3.000
 PP9      C4B    C3B    C2B     108.000    3.000
 PP9      CAB    C3B    C2B     117.000    3.000
 PP9      C3B    CAB    HAB     120.000    3.000
 PP9      C3B    CAB    CBB     120.000    3.000
 PP9      HAB    CAB    CBB     120.000    3.000
 PP9      CAB    CBB    HBB2    120.000    3.000
 PP9      CAB    CBB    HBB1    120.000    3.000
 PP9      HBB2   CBB    HBB1    120.000    3.000
 PP9      C3B    C2B    CMB     126.000    3.000
 PP9      C3B    C2B    C1B     108.000    3.000
 PP9      CMB    C2B    C1B     126.000    3.000
 PP9      C2B    CMB    HMB3    109.470    3.000
 PP9      C2B    CMB    HMB2    109.470    3.000
 PP9      C2B    CMB    HMB1    109.470    3.000
 PP9      HMB3   CMB    HMB2    109.470    3.000
 PP9      HMB3   CMB    HMB1    109.470    3.000
 PP9      HMB2   CMB    HMB1    109.470    3.000
 PP9      C2B    C1B    CHB     117.000    3.000
 PP9      C2B    C1B    NB      108.000    3.000
 PP9      CHB    C1B    NB      108.000    3.000
 PP9      C1B    CHB    HHB     120.000    3.000
 PP9      C1B    CHB    C4A     120.000    3.000
 PP9      HHB    CHB    C4A     120.000    3.000
 PP9      CHB    C4A    NA      108.000    3.000
 PP9      CHB    C4A    C3A     117.000    3.000
 PP9      NA     C4A    C3A     108.000    3.000
 PP9      C4A    NA     HNA     126.000    3.000
 PP9      C4A    NA     C1A     108.000    3.000
 PP9      HNA    NA     C1A     126.000    3.000
 PP9      C4A    C3A    CMA     126.000    3.000
 PP9      C4A    C3A    C2A     108.000    3.000
 PP9      CMA    C3A    C2A     126.000    3.000
 PP9      C3A    CMA    HMA3    109.470    3.000
 PP9      C3A    CMA    HMA2    109.470    3.000
 PP9      C3A    CMA    HMA1    109.470    3.000
 PP9      HMA3   CMA    HMA2    109.470    3.000
 PP9      HMA3   CMA    HMA1    109.470    3.000
 PP9      HMA2   CMA    HMA1    109.470    3.000
 PP9      C3A    C2A    C1A     108.000    3.000
 PP9      C3A    C2A    CAA     126.000    3.000
 PP9      C1A    C2A    CAA     126.000    3.000
 PP9      C2A    C1A    CHA     117.000    3.000
 PP9      C2A    C1A    NA      108.000    3.000
 PP9      CHA    C1A    NA      108.000    3.000
 PP9      C2A    CAA    HAA1    109.470    3.000
 PP9      C2A    CAA    HAA2    109.470    3.000
 PP9      C2A    CAA    CBA     109.470    3.000
 PP9      HAA1   CAA    HAA2    107.900    3.000
 PP9      HAA1   CAA    CBA     109.470    3.000
 PP9      HAA2   CAA    CBA     109.470    3.000
 PP9      CAA    CBA    HBA1    109.470    3.000
 PP9      CAA    CBA    HBA2    109.470    3.000
 PP9      CAA    CBA    CGA     109.470    3.000
 PP9      HBA1   CBA    HBA2    107.900    3.000
 PP9      HBA1   CBA    CGA     109.470    3.000
 PP9      HBA2   CBA    CGA     109.470    3.000
 PP9      CBA    CGA    O1A     118.500    3.000
 PP9      CBA    CGA    O2A     118.500    3.000
 PP9      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
 PP9      var_1    O2D    CGD    CBD    CAD       71.433   20.000   3
 PP9      var_2    CGD    CBD    CAD    C3D      173.122   20.000   3
 PP9      var_3    CBD    CAD    C3D    C2D      -70.544   20.000   2
 PP9      CONST_1  CAD    C3D    C4D    CHA        0.000    0.000   0
 PP9      CONST_2  C3D    C4D    ND     C1D        0.000    0.000   0
 PP9      CONST_3  C4D    ND     C1D    C2D        0.000    0.000   0
 PP9      CONST_4  C3D    C4D    CHA    C1A     -178.035    0.000   0
 PP9      var_4    C4D    CHA    C1A    C2A     -179.495   20.000   1
 PP9      CONST_5  CAD    C3D    C2D    C1D      180.000    0.000   0
 PP9      var_5    C3D    C2D    CMD    HMD1       0.241   20.000   1
 PP9      CONST_6  C3D    C2D    C1D    CHD      180.000    0.000   0
 PP9      var_6    C2D    C1D    CHD    C4C     -175.020   20.000   1
 PP9      var_7    C1D    CHD    C4C    C3C      179.181   20.000   1
 PP9      CONST_7  CHD    C4C    NC     C1C      180.000    0.000   0
 PP9      CONST_8  C4C    NC     C1C    C2C        0.000    0.000   0
 PP9      CONST_9  CHD    C4C    C3C    C2C      180.000    0.000   0
 PP9      var_8    C4C    C3C    CAC    CBC       98.457   20.000   1
 PP9      CONST_10 C3C    CAC    CBC    HBC1      -0.012    0.000   0
 PP9      CONST_11 C4C    C3C    C2C    C1C        0.000    0.000   0
 PP9      var_9    C3C    C2C    CMC    HMC1       5.590   20.000   1
 PP9      CONST_12 C3C    C2C    C1C    CHC     -150.000    0.000   0
 PP9      CONST_13 C2C    C1C    CHC    C4B      171.454    0.000   0
 PP9      var_10   C1C    CHC    C4B    C3B      170.211   20.000   1
 PP9      CONST_14 CHC    C4B    NB     C1B      180.000    0.000   0
 PP9      CONST_15 C4B    NB     C1B    C2B        0.000    0.000   0
 PP9      CONST_16 CHC    C4B    C3B    C2B      180.000    0.000   0
 PP9      var_11   C4B    C3B    CAB    CBB      -81.443   20.000   1
 PP9      CONST_17 C3B    CAB    CBB    HBB1       0.009    0.000   0
 PP9      CONST_18 C4B    C3B    C2B    C1B        0.000    0.000   0
 PP9      var_12   C3B    C2B    CMB    HMB1      10.238   20.000   1
 PP9      CONST_19 C3B    C2B    C1B    CHB      180.000    0.000   0
 PP9      CONST_20 C2B    C1B    CHB    C4A     -173.234    0.000   0
 PP9      var_13   C1B    CHB    C4A    C3A      177.841   20.000   1
 PP9      CONST_21 CHB    C4A    NA     C1A      180.000    0.000   0
 PP9      CONST_22 C4A    NA     C1A    C2A        0.000    0.000   0
 PP9      CONST_23 CHB    C4A    C3A    C2A      180.000    0.000   0
 PP9      var_14   C4A    C3A    CMA    HMA1      -0.345   20.000   1
 PP9      CONST_24 C4A    C3A    C2A    CAA      180.000    0.000   0
 PP9      CONST_25 C3A    C2A    C1A    CHA      180.000    0.000   0
 PP9      var_15   C3A    C2A    CAA    CBA      -59.738   20.000   2
 PP9      var_16   C2A    CAA    CBA    CGA      178.992   20.000   3
 PP9      var_17   CAA    CBA    CGA    O2A      -51.302   20.000   3
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
 PP9      plan-1    CHA       0.020
 PP9      plan-1    C1A       0.020
 PP9      plan-1    C4D       0.020
 PP9      plan-1    HHA       0.020
 PP9      plan-1    ND        0.020
 PP9      plan-1    C3D       0.020
 PP9      plan-1    C1D       0.020
 PP9      plan-1    C2D       0.020
 PP9      plan-1    CHD       0.020
 PP9      plan-1    CMD       0.020
 PP9      plan-1    CAD       0.020
 PP9      plan-1    HHD       0.020
 PP9      plan-2    CHB       0.020
 PP9      plan-2    C4A       0.020
 PP9      plan-2    C1B       0.020
 PP9      plan-2    HHB       0.020
 PP9      plan-2    NB        0.020
 PP9      plan-2    C2B       0.020
 PP9      plan-2    C3B       0.020
 PP9      plan-2    CMB       0.020
 PP9      plan-2    C4B       0.020
 PP9      plan-2    CAB       0.020
 PP9      plan-2    CHC       0.020
 PP9      plan-2    HAB       0.020
 PP9      plan-2    HHC       0.020
 PP9      plan-3    CHC       0.020
 PP9      plan-3    C4B       0.020
 PP9      plan-3    C1C       0.020
 PP9      plan-3    HHC       0.020
 PP9      plan-3    NC        0.020
 PP9      plan-3    C2C       0.020
 PP9      plan-3    C3C       0.020
 PP9      plan-3    CMC       0.020
 PP9      plan-3    C4C       0.020
 PP9      plan-3    CAC       0.020
 PP9      plan-3    CHD       0.020
 PP9      plan-3    HNC       0.020
 PP9      plan-3    HAC       0.020
 PP9      plan-3    HHD       0.020
 PP9      plan-4    CHD       0.020
 PP9      plan-4    C4C       0.020
 PP9      plan-4    C1D       0.020
 PP9      plan-4    HHD       0.020
 PP9      plan-5    NA        0.020
 PP9      plan-5    C1A       0.020
 PP9      plan-5    C4A       0.020
 PP9      plan-5    HNA       0.020
 PP9      plan-5    C2A       0.020
 PP9      plan-5    C3A       0.020
 PP9      plan-5    CHA       0.020
 PP9      plan-5    CAA       0.020
 PP9      plan-5    CMA       0.020
 PP9      plan-5    CHB       0.020
 PP9      plan-5    HHA       0.020
 PP9      plan-5    HHB       0.020
 PP9      plan-6    CGA       0.020
 PP9      plan-6    CBA       0.020
 PP9      plan-6    O1A       0.020
 PP9      plan-6    O2A       0.020
 PP9      plan-7    CAB       0.020
 PP9      plan-7    C3B       0.020
 PP9      plan-7    CBB       0.020
 PP9      plan-7    HAB       0.020
 PP9      plan-7    HBB1      0.020
 PP9      plan-7    HBB2      0.020
 PP9      plan-8    CAC       0.020
 PP9      plan-8    C3C       0.020
 PP9      plan-8    CBC       0.020
 PP9      plan-8    HAC       0.020
 PP9      plan-8    HBC1      0.020
 PP9      plan-8    HBC2      0.020
 PP9      plan-9    CGD       0.020
 PP9      plan-9    CBD       0.020
 PP9      plan-9    O1D       0.020
 PP9      plan-9    O2D       0.020
# ------------------------------------------------------