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
PMR      PMR 'Protochlorophyllide                 ' non-polymer        76  45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMR
#
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
 PMR           O2A    O    OC       -0.500     -5.914   -0.589    3.420
 PMR           CGA    C    C         0.000     -5.513   -1.106    2.354
 PMR           O1A    O    OC       -0.500     -6.339   -1.532    1.516
 PMR           CBA    C    CH2       0.000     -4.035   -1.218    2.079
 PMR           HBA    H    H         0.000     -3.565   -1.820    2.859
 PMR           HBAA   H    H         0.000     -3.590   -0.221    2.073
 PMR           CAA    C    CH2       0.000     -3.818   -1.883    0.719
 PMR           HAA    H    H         0.000     -4.290   -1.280   -0.060
 PMR           HAAA   H    H         0.000     -4.265   -2.879    0.727
 PMR           C2A    C    CR5       0.000     -2.341   -1.995    0.444
 PMR           C3A    C    CR5       0.000     -1.535   -3.087    0.696
 PMR           CMA    C    CH3       0.000     -1.944   -4.395    1.323
 PMR           HMAB   H    H         0.000     -2.323   -4.217    2.296
 PMR           HMAA   H    H         0.000     -2.694   -4.852    0.731
 PMR           HMA    H    H         0.000     -1.103   -5.036    1.383
 PMR           C4A    C    CR5       0.000     -0.210   -2.713    0.231
 PMR           CHB    C    C1        0.000      0.900   -3.368   -0.334
 PMR           HHB    H    H         0.000      0.812   -4.438   -0.416
 PMR           NA     N    NT        1.000     -0.258   -1.369    0.263
 PMR           MG     MG   MG        0.000      1.189   -0.195   -0.044
 PMR           C1A    C    CR5       0.000     -1.476   -0.963   -0.143
 PMR           CHA    C    CR5       0.000     -1.650    0.138   -1.026
 PMR           CBD    C    CH1       0.000     -2.868    0.581   -1.835
 PMR           HBD    H    H         0.000     -3.144   -0.200   -2.557
 PMR           CGD    C    C         0.000     -4.026    0.862   -0.912
 PMR           O2D    O    O2       -0.500     -5.116    1.260   -1.379
 PMR           C2O    C    CH3       0.000     -6.266    1.540   -0.464
 PMR           H2OB   H    H         0.000     -6.011    2.309    0.227
 PMR           H2OA   H    H         0.000     -7.116    1.854   -1.023
 PMR           H2O    H    H         0.000     -6.525    0.664    0.084
 PMR           O1D    O    O        -0.500     -3.897    0.697    0.321
 PMR           CAD    C    CR5       0.000     -2.469    1.857   -2.574
 PMR           OAD    O    O         0.000     -3.131    2.446   -3.403
 PMR           C3D    C    CR55      0.000     -1.138    2.237   -2.096
 PMR           C2D    C    CR5       0.000     -0.085    3.148   -1.878
 PMR           CMD    C    CH3       0.000      0.045    4.495   -2.540
 PMR           HMDB   H    H         0.000     -0.919    4.879   -2.751
 PMR           HMDA   H    H         0.000      0.555    5.159   -1.892
 PMR           HMD    H    H         0.000      0.590    4.394   -3.442
 PMR           C4D    C    CR55      0.000     -0.742    1.082   -1.421
 PMR           ND     N    NT        0.000      0.514    1.276   -1.056
 PMR           C1D    C    CR5       0.000      0.816    2.617   -0.962
 PMR           CHD    C    C1        0.000      1.722    2.978    0.036
 PMR           HHD    H    H         0.000      2.008    4.016    0.049
 PMR           C4C    C    CR5       0.000      2.319    2.169    1.036
 PMR           NC     N    NT        1.000      2.341    0.816    1.047
 PMR           C3C    C    CR5       0.000      3.224    2.523    2.129
 PMR           CAC    C    CH2       0.000      3.296    3.843    2.854
 PMR           HAC    H    H         0.000      3.710    3.687    3.853
 PMR           HACA   H    H         0.000      2.293    4.266    2.939
 PMR           CBC    C    CH3       0.000      4.193    4.805    2.073
 PMR           HBCB   H    H         0.000      4.246    5.735    2.580
 PMR           HBCA   H    H         0.000      5.167    4.396    1.989
 PMR           HBC    H    H         0.000      3.793    4.958    1.103
 PMR           C2C    C    CR5       0.000      4.000    1.406    2.361
 PMR           CMC    C    CH3       0.000      5.047    1.225    3.429
 PMR           HMCB   H    H         0.000      4.792    1.807    4.276
 PMR           HMCA   H    H         0.000      5.097    0.204    3.705
 PMR           HMC    H    H         0.000      5.988    1.537    3.057
 PMR           C1C    C    CR5       0.000      3.588    0.437    1.351
 PMR           CHC    C    C1        0.000      4.296   -0.561    0.636
 PMR           HHC    H    H         0.000      5.329   -0.702    0.908
 PMR           C4B    C    CR5       0.000      3.804   -1.382   -0.382
 PMR           C3B    C    CR5       0.000      4.316   -2.427   -1.171
 PMR           CAB    C    C1        0.000      5.698   -2.556   -1.666
 PMR           HAB    H    H         0.000      5.978   -3.405   -2.267
 PMR           CBB    C    C2        0.000      6.599   -1.624   -1.371
 PMR           HBBA   H    H         0.000      7.612   -1.715   -1.732
 PMR           HBB    H    H         0.000      6.321   -0.772   -0.770
 PMR           NB     N    NT        0.000      2.455   -1.495   -0.613
 PMR           C1B    C    CR5       0.000      2.105   -2.826   -0.806
 PMR           C2B    C    CR5       0.000      3.255   -3.330   -1.399
 PMR           CMB    C    CH3       0.000      3.354   -4.627   -2.160
 PMR           HMBB   H    H         0.000      3.089   -5.431   -1.524
 PMR           HMBA   H    H         0.000      2.696   -4.601   -2.989
 PMR           HMB    H    H         0.000      4.347   -4.761   -2.502
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
 PMR      O2A    n/a    CGA    START
 PMR      CGA    O2A    CBA    .
 PMR      O1A    CGA    .      .
 PMR      CBA    CGA    CAA    .
 PMR      HBA    CBA    .      .
 PMR      HBAA   CBA    .      .
 PMR      CAA    CBA    C2A    .
 PMR      HAA    CAA    .      .
 PMR      HAAA   CAA    .      .
 PMR      C2A    CAA    C1A    .
 PMR      C3A    C2A    C4A    .
 PMR      CMA    C3A    HMA    .
 PMR      HMAB   CMA    .      .
 PMR      HMAA   CMA    .      .
 PMR      HMA    CMA    .      .
 PMR      C4A    C3A    NA     .
 PMR      CHB    C4A    HHB    .
 PMR      HHB    CHB    .      .
 PMR      NA     C4A    MG     .
 PMR      MG     NA     .      .
 PMR      C1A    C2A    CHA    .
 PMR      CHA    C1A    C4D    .
 PMR      CBD    CHA    CAD    .
 PMR      HBD    CBD    .      .
 PMR      CGD    CBD    O1D    .
 PMR      O2D    CGD    C2O    .
 PMR      C2O    O2D    H2O    .
 PMR      H2OB   C2O    .      .
 PMR      H2OA   C2O    .      .
 PMR      H2O    C2O    .      .
 PMR      O1D    CGD    .      .
 PMR      CAD    CBD    C3D    .
 PMR      OAD    CAD    .      .
 PMR      C3D    CAD    C2D    .
 PMR      C2D    C3D    CMD    .
 PMR      CMD    C2D    HMD    .
 PMR      HMDB   CMD    .      .
 PMR      HMDA   CMD    .      .
 PMR      HMD    CMD    .      .
 PMR      C4D    CHA    ND     .
 PMR      ND     C4D    C1D    .
 PMR      C1D    ND     CHD    .
 PMR      CHD    C1D    C4C    .
 PMR      HHD    CHD    .      .
 PMR      C4C    CHD    C3C    .
 PMR      NC     C4C    .      .
 PMR      C3C    C4C    C2C    .
 PMR      CAC    C3C    CBC    .
 PMR      HAC    CAC    .      .
 PMR      HACA   CAC    .      .
 PMR      CBC    CAC    HBC    .
 PMR      HBCB   CBC    .      .
 PMR      HBCA   CBC    .      .
 PMR      HBC    CBC    .      .
 PMR      C2C    C3C    C1C    .
 PMR      CMC    C2C    HMC    .
 PMR      HMCB   CMC    .      .
 PMR      HMCA   CMC    .      .
 PMR      HMC    CMC    .      .
 PMR      C1C    C2C    CHC    .
 PMR      CHC    C1C    C4B    .
 PMR      HHC    CHC    .      .
 PMR      C4B    CHC    NB     .
 PMR      C3B    C4B    CAB    .
 PMR      CAB    C3B    CBB    .
 PMR      HAB    CAB    .      .
 PMR      CBB    CAB    HBB    .
 PMR      HBBA   CBB    .      .
 PMR      HBB    CBB    .      .
 PMR      NB     C4B    C1B    .
 PMR      C1B    NB     C2B    .
 PMR      C2B    C1B    CMB    .
 PMR      CMB    C2B    HMB    .
 PMR      HMBB   CMB    .      .
 PMR      HMBA   CMB    .      .
 PMR      HMB    CMB    .      END
 PMR      MG     NB     .    ADD
 PMR      MG     NC     .    ADD
 PMR      MG     ND     .    ADD
 PMR      C3B    C2B    .    ADD
 PMR      C1B    CHB    .    ADD
 PMR      C1C    NC     .    ADD
 PMR      C1D    C2D    .    ADD
 PMR      C4D    C3D    .    ADD
 PMR      C1A    NA     .    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
 PMR      MG     NB        single      2.045    0.020
 PMR      MG     NC        single      2.045    0.020
 PMR      MG     ND        single      2.045    0.020
 PMR      MG     NA        single      2.045    0.020
 PMR      CBB    CAB       double      1.320    0.020
 PMR      CAB    C3B       single      1.483    0.020
 PMR      C3B    C2B       double      1.490    0.020
 PMR      C3B    C4B       single      1.490    0.020
 PMR      CMB    C2B       single      1.506    0.020
 PMR      C2B    C1B       single      1.490    0.020
 PMR      C1B    CHB       double      1.483    0.020
 PMR      C1B    NB        single      1.455    0.020
 PMR      CHB    C4A       single      1.483    0.020
 PMR      NB     C4B       single      1.455    0.020
 PMR      C4B    CHC       double      1.483    0.020
 PMR      CHC    C1C       single      1.483    0.020
 PMR      C1C    NC        double      1.455    0.020
 PMR      C1C    C2C       single      1.490    0.020
 PMR      NC     C4C       single      1.455    0.020
 PMR      CMC    C2C       single      1.506    0.020
 PMR      C2C    C3C       double      1.490    0.020
 PMR      CAC    C3C       single      1.510    0.020
 PMR      C3C    C4C       single      1.490    0.020
 PMR      CBC    CAC       single      1.513    0.020
 PMR      C4C    CHD       double      1.483    0.020
 PMR      CHD    C1D       single      1.483    0.020
 PMR      C1D    C2D       double      1.490    0.020
 PMR      C1D    ND        single      1.455    0.020
 PMR      CMD    C2D       single      1.506    0.020
 PMR      C2D    C3D       single      1.490    0.020
 PMR      ND     C4D       single      1.405    0.020
 PMR      C4D    C3D       double      1.390    0.020
 PMR      C4D    CHA       single      1.490    0.020
 PMR      C3D    CAD       single      1.490    0.020
 PMR      OAD    CAD       double      1.285    0.020
 PMR      CAD    CBD       single      1.480    0.020
 PMR      CGD    CBD       single      1.500    0.020
 PMR      CBD    CHA       single      1.480    0.020
 PMR      O1D    CGD       deloc       1.220    0.020
 PMR      O2D    CGD       deloc       1.454    0.020
 PMR      C2O    O2D       single      1.426    0.020
 PMR      CHA    C1A       double      1.490    0.020
 PMR      C1A    NA        single      1.455    0.020
 PMR      C1A    C2A       single      1.490    0.020
 PMR      NA     C4A       double      1.455    0.020
 PMR      C4A    C3A       single      1.490    0.020
 PMR      CMA    C3A       single      1.506    0.020
 PMR      C3A    C2A       double      1.490    0.020
 PMR      C2A    CAA       single      1.510    0.020
 PMR      CAA    CBA       single      1.524    0.020
 PMR      CBA    CGA       single      1.510    0.020
 PMR      O1A    CGA       deloc       1.250    0.020
 PMR      CGA    O2A       deloc       1.250    0.020
 PMR      HBB    CBB       single      1.077    0.020
 PMR      HBBA   CBB       single      1.077    0.020
 PMR      HAB    CAB       single      1.077    0.020
 PMR      HMB    CMB       single      1.059    0.020
 PMR      HMBA   CMB       single      1.059    0.020
 PMR      HMBB   CMB       single      1.059    0.020
 PMR      HHB    CHB       single      1.077    0.020
 PMR      HHC    CHC       single      1.077    0.020
 PMR      HMC    CMC       single      1.059    0.020
 PMR      HMCA   CMC       single      1.059    0.020
 PMR      HMCB   CMC       single      1.059    0.020
 PMR      HAC    CAC       single      1.092    0.020
 PMR      HACA   CAC       single      1.092    0.020
 PMR      HBC    CBC       single      1.059    0.020
 PMR      HBCA   CBC       single      1.059    0.020
 PMR      HBCB   CBC       single      1.059    0.020
 PMR      HHD    CHD       single      1.077    0.020
 PMR      HMD    CMD       single      1.059    0.020
 PMR      HMDA   CMD       single      1.059    0.020
 PMR      HMDB   CMD       single      1.059    0.020
 PMR      HBD    CBD       single      1.099    0.020
 PMR      H2O    C2O       single      1.059    0.020
 PMR      H2OA   C2O       single      1.059    0.020
 PMR      H2OB   C2O       single      1.059    0.020
 PMR      HMA    CMA       single      1.059    0.020
 PMR      HMAA   CMA       single      1.059    0.020
 PMR      HMAB   CMA       single      1.059    0.020
 PMR      HAA    CAA       single      1.092    0.020
 PMR      HAAA   CAA       single      1.092    0.020
 PMR      HBA    CBA       single      1.092    0.020
 PMR      HBAA   CBA       single      1.092    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
 PMR      O2A    CGA    O1A     123.000    3.000
 PMR      O2A    CGA    CBA     118.500    3.000
 PMR      O1A    CGA    CBA     118.500    3.000
 PMR      CGA    CBA    HBA     109.470    3.000
 PMR      CGA    CBA    HBAA    109.470    3.000
 PMR      CGA    CBA    CAA     109.470    3.000
 PMR      HBA    CBA    HBAA    107.900    3.000
 PMR      HBA    CBA    CAA     109.470    3.000
 PMR      HBAA   CBA    CAA     109.470    3.000
 PMR      CBA    CAA    HAA     109.470    3.000
 PMR      CBA    CAA    HAAA    109.470    3.000
 PMR      CBA    CAA    C2A     109.470    3.000
 PMR      HAA    CAA    HAAA    107.900    3.000
 PMR      HAA    CAA    C2A     109.470    3.000
 PMR      HAAA   CAA    C2A     109.470    3.000
 PMR      CAA    C2A    C3A     126.000    3.000
 PMR      CAA    C2A    C1A     126.000    3.000
 PMR      C3A    C2A    C1A     108.000    3.000
 PMR      C2A    C3A    CMA     126.000    3.000
 PMR      C2A    C3A    C4A     108.000    3.000
 PMR      CMA    C3A    C4A     126.000    3.000
 PMR      C3A    CMA    HMAB    109.470    3.000
 PMR      C3A    CMA    HMAA    109.470    3.000
 PMR      C3A    CMA    HMA     109.470    3.000
 PMR      HMAB   CMA    HMAA    109.470    3.000
 PMR      HMAB   CMA    HMA     109.470    3.000
 PMR      HMAA   CMA    HMA     109.470    3.000
 PMR      C3A    C4A    CHB     117.000    3.000
 PMR      C3A    C4A    NA      108.000    3.000
 PMR      CHB    C4A    NA      108.000    3.000
 PMR      C4A    CHB    HHB     120.000    3.000
 PMR      C4A    CHB    C1B     120.000    3.000
 PMR      HHB    CHB    C1B     120.000    3.000
 PMR      C4A    NA     MG      109.500    3.000
 PMR      C4A    NA     C1A     109.500    3.000
 PMR      MG     NA     C1A     109.500    3.000
 PMR      NA     MG     NB       90.000    3.000
 PMR      NA     MG     NC       90.000    3.000
 PMR      NA     MG     ND       90.000    3.000
 PMR      NB     MG     NC       90.000    3.000
 PMR      NB     MG     ND       90.000    3.000
 PMR      NC     MG     ND       90.000    3.000
 PMR      C2A    C1A    CHA     108.000    3.000
 PMR      C2A    C1A    NA      108.000    3.000
 PMR      CHA    C1A    NA      108.000    3.000
 PMR      C1A    CHA    CBD     126.000    3.000
 PMR      C1A    CHA    C4D     108.000    3.000
 PMR      CBD    CHA    C4D     108.000    3.000
 PMR      CHA    CBD    HBD     109.470    3.000
 PMR      CHA    CBD    CGD     109.500    3.000
 PMR      CHA    CBD    CAD     109.500    3.000
 PMR      HBD    CBD    CGD     108.810    3.000
 PMR      HBD    CBD    CAD     109.470    3.000
 PMR      CGD    CBD    CAD     109.500    3.000
 PMR      CBD    CGD    O2D     120.000    3.000
 PMR      CBD    CGD    O1D     120.500    3.000
 PMR      O2D    CGD    O1D     119.000    3.000
 PMR      CGD    O2D    C2O     120.000    3.000
 PMR      O2D    C2O    H2OB    109.470    3.000
 PMR      O2D    C2O    H2OA    109.470    3.000
 PMR      O2D    C2O    H2O     109.470    3.000
 PMR      H2OB   C2O    H2OA    109.470    3.000
 PMR      H2OB   C2O    H2O     109.470    3.000
 PMR      H2OA   C2O    H2O     109.470    3.000
 PMR      CBD    CAD    OAD     108.000    3.000
 PMR      CBD    CAD    C3D     108.000    3.000
 PMR      OAD    CAD    C3D     108.000    3.000
 PMR      CAD    C3D    C2D     108.000    3.000
 PMR      CAD    C3D    C4D     108.000    3.000
 PMR      C2D    C3D    C4D     108.000    3.000
 PMR      C3D    C2D    CMD     108.000    3.000
 PMR      C3D    C2D    C1D     108.000    3.000
 PMR      CMD    C2D    C1D     126.000    3.000
 PMR      C2D    CMD    HMDB    109.470    3.000
 PMR      C2D    CMD    HMDA    109.470    3.000
 PMR      C2D    CMD    HMD     109.470    3.000
 PMR      HMDB   CMD    HMDA    109.470    3.000
 PMR      HMDB   CMD    HMD     109.470    3.000
 PMR      HMDA   CMD    HMD     109.470    3.000
 PMR      CHA    C4D    ND      108.000    3.000
 PMR      CHA    C4D    C3D     108.000    3.000
 PMR      ND     C4D    C3D     108.000    3.000
 PMR      C4D    ND     C1D     109.500    3.000
 PMR      C4D    ND     MG      109.500    3.000
 PMR      C1D    ND     MG      109.500    3.000
 PMR      ND     C1D    CHD     108.000    3.000
 PMR      ND     C1D    C2D     108.000    3.000
 PMR      CHD    C1D    C2D     117.000    3.000
 PMR      C1D    CHD    HHD     120.000    3.000
 PMR      C1D    CHD    C4C     120.000    3.000
 PMR      HHD    CHD    C4C     120.000    3.000
 PMR      CHD    C4C    NC      108.000    3.000
 PMR      CHD    C4C    C3C     117.000    3.000
 PMR      NC     C4C    C3C     108.000    3.000
 PMR      C4C    NC     MG      109.500    3.000
 PMR      C4C    NC     C1C     109.500    3.000
 PMR      MG     NC     C1C     109.500    3.000
 PMR      C4C    C3C    CAC     126.000    3.000
 PMR      C4C    C3C    C2C     108.000    3.000
 PMR      CAC    C3C    C2C     126.000    3.000
 PMR      C3C    CAC    HAC     109.470    3.000
 PMR      C3C    CAC    HACA    109.470    3.000
 PMR      C3C    CAC    CBC     109.470    3.000
 PMR      HAC    CAC    HACA    107.900    3.000
 PMR      HAC    CAC    CBC     109.470    3.000
 PMR      HACA   CAC    CBC     109.470    3.000
 PMR      CAC    CBC    HBCB    109.470    3.000
 PMR      CAC    CBC    HBCA    109.470    3.000
 PMR      CAC    CBC    HBC     109.470    3.000
 PMR      HBCB   CBC    HBCA    109.470    3.000
 PMR      HBCB   CBC    HBC     109.470    3.000
 PMR      HBCA   CBC    HBC     109.470    3.000
 PMR      C3C    C2C    CMC     126.000    3.000
 PMR      C3C    C2C    C1C     108.000    3.000
 PMR      CMC    C2C    C1C     126.000    3.000
 PMR      C2C    CMC    HMCB    109.470    3.000
 PMR      C2C    CMC    HMCA    109.470    3.000
 PMR      C2C    CMC    HMC     109.470    3.000
 PMR      HMCB   CMC    HMCA    109.470    3.000
 PMR      HMCB   CMC    HMC     109.470    3.000
 PMR      HMCA   CMC    HMC     109.470    3.000
 PMR      C2C    C1C    CHC     117.000    3.000
 PMR      C2C    C1C    NC      108.000    3.000
 PMR      CHC    C1C    NC      108.000    3.000
 PMR      C1C    CHC    HHC     120.000    3.000
 PMR      C1C    CHC    C4B     120.000    3.000
 PMR      HHC    CHC    C4B     120.000    3.000
 PMR      CHC    C4B    C3B     117.000    3.000
 PMR      CHC    C4B    NB      108.000    3.000
 PMR      C3B    C4B    NB      108.000    3.000
 PMR      C4B    C3B    CAB     117.000    3.000
 PMR      C4B    C3B    C2B     108.000    3.000
 PMR      CAB    C3B    C2B     117.000    3.000
 PMR      C3B    CAB    HAB     120.000    3.000
 PMR      C3B    CAB    CBB     120.000    3.000
 PMR      HAB    CAB    CBB     120.000    3.000
 PMR      CAB    CBB    HBBA    120.000    3.000
 PMR      CAB    CBB    HBB     120.000    3.000
 PMR      HBBA   CBB    HBB     120.000    3.000
 PMR      C4B    NB     C1B     109.500    3.000
 PMR      C4B    NB     MG      109.500    3.000
 PMR      C1B    NB     MG      109.500    3.000
 PMR      NB     C1B    C2B     108.000    3.000
 PMR      NB     C1B    CHB     108.000    3.000
 PMR      C2B    C1B    CHB     117.000    3.000
 PMR      C1B    C2B    CMB     126.000    3.000
 PMR      C1B    C2B    C3B     108.000    3.000
 PMR      CMB    C2B    C3B     126.000    3.000
 PMR      C2B    CMB    HMBB    109.470    3.000
 PMR      C2B    CMB    HMBA    109.470    3.000
 PMR      C2B    CMB    HMB     109.470    3.000
 PMR      HMBB   CMB    HMBA    109.470    3.000
 PMR      HMBB   CMB    HMB     109.470    3.000
 PMR      HMBA   CMB    HMB     109.470    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PMR      var_1    O2A    CGA    CBA    CAA      179.980   20.000   3
 PMR      var_2    CGA    CBA    CAA    C2A      179.999   20.000   3
 PMR      var_3    CBA    CAA    C2A    C1A      -84.976   20.000   2
 PMR      CONST_1  CAA    C2A    C3A    C4A      180.000    0.000   0
 PMR      var_4    C2A    C3A    CMA    HMA      179.974   20.000   1
 PMR      CONST_2  C2A    C3A    C4A    NA         0.000    0.000   0
 PMR      var_5    C3A    C4A    CHB    C1B      175.862   20.000   1
 PMR      CONST_3  C3A    C4A    NA     MG         0.000    0.000   0
 PMR      var_6    C4A    NA     MG     NB         7.845   20.000   1
 PMR      var_7    NA     MG     NB     C4B     -147.989   20.000   1
 PMR      var_8    NA     MG     NC     C4C     -113.516   20.000   1
 PMR      var_9    NA     MG     ND     C4D       -6.312   20.000   1
 PMR      CONST_4  CAA    C2A    C1A    CHA        0.000    0.000   0
 PMR      CONST_5  C2A    C1A    NA     C4A       37.293    0.000   0
 PMR      CONST_6  C2A    C1A    CHA    C4D      180.000    0.000   0
 PMR      CONST_7  C1A    CHA    CBD    CAD      178.590    0.000   0
 PMR      var_10   CHA    CBD    CGD    O1D       -1.138   20.000   3
 PMR      var_11   CBD    CGD    O2D    C2O     -179.959   20.000   1
 PMR      var_12   CGD    O2D    C2O    H2O      -59.167   20.000   1
 PMR      CONST_8  CHA    CBD    CAD    C3D       -6.504    0.000   0
 PMR      CONST_9  CBD    CAD    C3D    C2D     -159.334    0.000   0
 PMR      CONST_10 CAD    C3D    C2D    CMD      -15.305    0.000   0
 PMR      var_13   C3D    C2D    CMD    HMD      -89.954   20.000   1
 PMR      CONST_11 C1A    CHA    C4D    ND        -3.529    0.000   0
 PMR      CONST_12 CHA    C4D    C3D    CAD      -18.260    0.000   0
 PMR      CONST_13 CHA    C4D    ND     C1D     -142.147    0.000   0
 PMR      CONST_14 C4D    ND     C1D    CHD      145.721    0.000   0
 PMR      CONST_15 ND     C1D    C2D    C3D        0.000    0.000   0
 PMR      var_14   ND     C1D    CHD    C4C       -4.602   20.000   1
 PMR      var_15   C1D    CHD    C4C    C3C     -177.011   20.000   1
 PMR      var_16   CHD    C4C    NC     MG       -16.307   20.000   1
 PMR      CONST_16 CHD    C4C    C3C    C2C      180.000    0.000   0
 PMR      var_17   C4C    C3C    CAC    CBC      -84.930   20.000   2
 PMR      var_18   C3C    CAC    CBC    HBC       60.025   20.000   3
 PMR      CONST_17 C4C    C3C    C2C    C1C        0.000    0.000   0
 PMR      var_19   C3C    C2C    CMC    HMC      -90.003   20.000   1
 PMR      CONST_18 C3C    C2C    C1C    CHC      180.000    0.000   0
 PMR      CONST_19 C2C    C1C    NC     C4C       38.756    0.000   0
 PMR      var_20   C2C    C1C    CHC    C4B     -175.499   20.000   1
 PMR      var_21   C1C    CHC    C4B    NB       -14.123   20.000   1
 PMR      CONST_20 CHC    C4B    C3B    CAB        0.000    0.000   0
 PMR      CONST_21 C4B    C3B    C2B    C1B        0.000    0.000   0
 PMR      var_22   C4B    C3B    CAB    CBB        0.026   20.000   1
 PMR      CONST_22 C3B    CAB    CBB    HBB       -0.002    0.000   0
 PMR      CONST_23 CHC    C4B    NB     C1B     -135.484    0.000   0
 PMR      CONST_24 C4B    NB     C1B    C2B      -31.715    0.000   0
 PMR      var_23   NB     C1B    CHB    C4A        8.842   20.000   1
 PMR      CONST_25 NB     C1B    C2B    CMB      180.000    0.000   0
 PMR      var_24   C1B    C2B    CMB    HMB      179.962   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
 PMR      chir_01  NB     MG     C1B    C4B       positiv
 PMR      chir_02  NC     MG     C1C    C4C       negativ
 PMR      chir_03  ND     MG     C1D    C4D       positiv
 PMR      chir_04  CBD    CAD    CGD    CHA       positiv
 PMR      chir_05  NA     MG     C1A    C4A       negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PMR      plan-1    CBB       0.020
 PMR      plan-1    CAB       0.020
 PMR      plan-1    HBB       0.020
 PMR      plan-1    HBBA      0.020
 PMR      plan-1    C3B       0.020
 PMR      plan-1    HAB       0.020
 PMR      plan-2    C3B       0.020
 PMR      plan-2    CAB       0.020
 PMR      plan-2    C2B       0.020
 PMR      plan-2    C4B       0.020
 PMR      plan-2    C1B       0.020
 PMR      plan-2    NB        0.020
 PMR      plan-2    CMB       0.020
 PMR      plan-2    CHB       0.020
 PMR      plan-2    CHC       0.020
 PMR      plan-2    HAB       0.020
 PMR      plan-2    HHB       0.020
 PMR      plan-2    HHC       0.020
 PMR      plan-3    CHB       0.020
 PMR      plan-3    C1B       0.020
 PMR      plan-3    C4A       0.020
 PMR      plan-3    HHB       0.020
 PMR      plan-4    CHC       0.020
 PMR      plan-4    C4B       0.020
 PMR      plan-4    C1C       0.020
 PMR      plan-4    HHC       0.020
 PMR      plan-5    C1C       0.020
 PMR      plan-5    CHC       0.020
 PMR      plan-5    NC        0.020
 PMR      plan-5    C2C       0.020
 PMR      plan-5    C3C       0.020
 PMR      plan-5    C4C       0.020
 PMR      plan-5    CMC       0.020
 PMR      plan-5    CAC       0.020
 PMR      plan-5    CHD       0.020
 PMR      plan-5    HHC       0.020
 PMR      plan-5    HHD       0.020
 PMR      plan-6    CHD       0.020
 PMR      plan-6    C4C       0.020
 PMR      plan-6    C1D       0.020
 PMR      plan-6    HHD       0.020
 PMR      plan-7    C1D       0.020
 PMR      plan-7    CHD       0.020
 PMR      plan-7    C2D       0.020
 PMR      plan-7    ND        0.020
 PMR      plan-7    CMD       0.020
 PMR      plan-7    C3D       0.020
 PMR      plan-7    C4D       0.020
 PMR      plan-7    CAD       0.020
 PMR      plan-7    OAD       0.020
 PMR      plan-7    CBD       0.020
 PMR      plan-7    CHA       0.020
 PMR      plan-7    C1A       0.020
 PMR      plan-7    HHD       0.020
 PMR      plan-8    CGD       0.020
 PMR      plan-8    CBD       0.020
 PMR      plan-8    O1D       0.020
 PMR      plan-8    O2D       0.020
 PMR      plan-9    C1A       0.020
 PMR      plan-9    CHA       0.020
 PMR      plan-9    NA        0.020
 PMR      plan-9    C2A       0.020
 PMR      plan-9    C4A       0.020
 PMR      plan-9    C3A       0.020
 PMR      plan-9    CHB       0.020
 PMR      plan-9    CMA       0.020
 PMR      plan-9    CAA       0.020
 PMR      plan-9    HHB       0.020
 PMR      plan-10   CGA       0.020
 PMR      plan-10   CBA       0.020
 PMR      plan-10   O1A       0.020
 PMR      plan-10   O2A       0.020
# ------------------------------------------------------
