#
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
PCU      PCU 'CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PO' non-polymer        89  53 M
#
data_comp_PCU
#
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
 PCU           CMD    C    CH3       0.000      0.000    0.000    0.000
 PCU           HMD1   H    H         0.000      0.429   -0.973   -0.011
 PCU           HMD2   H    H         0.000     -0.535    0.128    0.910
 PCU           HMD3   H    H         0.000     -0.681    0.084   -0.813
 PCU           NPD    N    NR6       0.000      1.088    1.053   -0.119
 PCU           C9D    C    CR16      0.000      2.445    1.176   -0.247
 PCU           H9D    H    H         0.000      2.966    0.227   -0.278
 PCU           C0D    C    CR16      0.000      3.339    2.349   -0.351
 PCU           H0D    H    H         0.000      4.398    2.147   -0.446
 PCU           C8D    C    CR16      0.000      0.799    2.332   -0.127
 PCU           H8D    H    H         0.000     -0.263    2.530   -0.045
 PCU           C7D    C    CR16      0.000      1.592    3.525   -0.223
 PCU           H7D    H    H         0.000      1.009    4.438   -0.200
 PCU           C6D    C    CR6       0.000      2.939    3.735   -0.338
 PCU           C5D    C    C         0.000      3.953    4.910   -0.461
 PCU           C1A    C    CR5       0.000      4.047    6.428   -0.481
 PCU           N_A    N    NT        0.000      5.375    7.301   -0.552
 PCU           CU     CU   CU        0.000      7.176    6.495    0.063
 PCU           C4D    C    CR5       0.000      5.186    4.053   -0.452
 PCU           C3D    C    CR15      0.000      5.517    2.675   -0.696
 PCU           H3D    H    H         0.000      4.817    1.971   -1.127
 PCU           C2D    C    CR15      0.000      6.852    2.311   -0.319
 PCU           H2D    H    H         0.000      7.315    1.335   -0.397
 PCU           C1D    C    CR5       0.000      7.416    3.466    0.161
 PCU           N_D    N    NT        0.000      6.513    4.544    0.045
 PCU           C5C    C    C         0.000      8.523    3.968    0.884
 PCU           C6C    C    CR6       0.000      9.247    2.851    1.637
 PCU           C7C    C    CR16      0.000      8.872    1.526    1.516
 PCU           H7C    H    H         0.000      8.034    1.279    0.876
 PCU           C8C    C    CR16      0.000      9.531    0.492    2.190
 PCU           H8C    H    H         0.000      9.157   -0.511    2.028
 PCU           NPC    N    NR6       0.000     10.568    0.616    3.007
 PCU           C9C    C    CR16      0.000     10.923    1.887    3.117
 PCU           H9C    H    H         0.000     11.764    2.100    3.765
 PCU           C0C    C    CR16      0.000     10.327    2.986    2.486
 PCU           H0C    H    H         0.000     10.727    3.976    2.670
 PCU           CMC    C    CH3       0.000     11.264   -0.500    3.711
 PCU           HMC3   H    H         0.000     10.580   -1.008    4.342
 PCU           HMC2   H    H         0.000     11.656   -1.184    3.000
 PCU           HMC1   H    H         0.000     12.059   -0.114    4.298
 PCU           C4C    C    CR5       0.000      9.136    5.256    1.081
 PCU           C3C    C    CR15      0.000      9.927    5.576    2.241
 PCU           H3C    H    H         0.000     10.033    4.979    3.139
 PCU           C2C    C    CR15      0.000     10.527    6.805    1.979
 PCU           H2C    H    H         0.000     11.209    7.378    2.597
 PCU           C1C    C    CR5       0.000     10.028    7.103    0.730
 PCU           N_C    N    NT        0.000      9.105    6.352    0.171
 PCU           C5B    C    C         0.000     10.125    7.876   -0.392
 PCU           C6B    C    CR6       0.000     11.478    8.449   -0.297
 PCU           C7B    C    CR16      0.000     12.307    8.057    0.719
 PCU           H7B    H    H         0.000     11.949    7.329    1.436
 PCU           C8B    C    CR16      0.000     13.599    8.566    0.858
 PCU           H8B    H    H         0.000     14.179    8.197    1.695
 PCU           NPB    N    NR6       0.000     14.191    9.455    0.073
 PCU           C9B    C    CR16      0.000     13.343    9.804   -0.892
 PCU           H9B    H    H         0.000     13.719   10.530   -1.602
 PCU           C0B    C    CR16      0.000     12.034    9.363   -1.118
 PCU           H0B    H    H         0.000     11.467    9.756   -1.952
 PCU           CMB    C    CH3       0.000     15.576    9.991    0.192
 PCU           HMB3   H    H         0.000     15.694   10.475    1.128
 PCU           HMB2   H    H         0.000     16.276    9.197    0.119
 PCU           HMB1   H    H         0.000     15.759   10.689   -0.587
 PCU           C4B    C    CR5       0.000      9.384    8.402   -1.398
 PCU           C3B    C    CR15      0.000      9.695    9.129   -2.512
 PCU           H3B    H    H         0.000     10.691    9.282   -2.909
 PCU           C2B    C    CR15      0.000      8.524    9.641   -3.050
 PCU           H2B    H    H         0.000      8.469   10.323   -3.889
 PCU           C1B    C    CR5       0.000      7.441    9.149   -2.356
 PCU           N_B    N    NT        0.000      8.092    8.123   -1.555
 PCU           C5A    C    C         0.000      6.097    9.530   -2.187
 PCU           C4A    C    CR5       0.000      5.138    8.561   -1.587
 PCU           C3A    C    CR15      0.000      3.776    8.664   -1.084
 PCU           H3A    H    H         0.000      3.274    9.620   -1.000
 PCU           C2A    C    CR15      0.000      3.112    7.410   -0.694
 PCU           H2A    H    H         0.000      2.042    7.281   -0.591
 PCU           C6A    C    CR6       0.000      6.097   11.016   -2.564
 PCU           C7A    C    CR16      0.000      7.244   11.650   -3.137
 PCU           H7A    H    H         0.000      8.122   11.030   -3.270
 PCU           C8A    C    CR16      0.000      7.358   13.027   -3.558
 PCU           H8A    H    H         0.000      8.306   13.331   -3.984
 PCU           NPA    N    NR6       0.000      6.398   13.970   -3.473
 PCU           CMA    C    CH3       0.000      6.396   15.422   -3.951
 PCU           HMA3   H    H         0.000      7.176   15.968   -3.475
 PCU           HMA2   H    H         0.000      6.544   15.464   -5.004
 PCU           HMA1   H    H         0.000      5.466   15.885   -3.720
 PCU           C9A    C    CR16      0.000      5.362   13.304   -2.926
 PCU           H9A    H    H         0.000      4.486   13.927   -2.799
 PCU           C0A    C    CR16      0.000      5.155   11.966   -2.477
 PCU           H0A    H    H         0.000      4.195   11.706   -2.046
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
 PCU      CMD    n/a    NPD    START
 PCU      HMD1   CMD    .      .
 PCU      HMD2   CMD    .      .
 PCU      HMD3   CMD    .      .
 PCU      NPD    CMD    C8D    .
 PCU      C9D    NPD    C0D    .
 PCU      H9D    C9D    .      .
 PCU      C0D    C9D    H0D    .
 PCU      H0D    C0D    .      .
 PCU      C8D    NPD    C7D    .
 PCU      H8D    C8D    .      .
 PCU      C7D    C8D    C6D    .
 PCU      H7D    C7D    .      .
 PCU      C6D    C7D    C5D    .
 PCU      C5D    C6D    C4D    .
 PCU      C1A    C5D    N_A    .
 PCU      N_A    C1A    CU     .
 PCU      CU     N_A    .      .
 PCU      C4D    C5D    C3D    .
 PCU      C3D    C4D    C2D    .
 PCU      H3D    C3D    .      .
 PCU      C2D    C3D    C1D    .
 PCU      H2D    C2D    .      .
 PCU      C1D    C2D    C5C    .
 PCU      N_D    C1D    .      .
 PCU      C5C    C1D    C4C    .
 PCU      C6C    C5C    C7C    .
 PCU      C7C    C6C    C8C    .
 PCU      H7C    C7C    .      .
 PCU      C8C    C7C    NPC    .
 PCU      H8C    C8C    .      .
 PCU      NPC    C8C    CMC    .
 PCU      C9C    NPC    C0C    .
 PCU      H9C    C9C    .      .
 PCU      C0C    C9C    H0C    .
 PCU      H0C    C0C    .      .
 PCU      CMC    NPC    HMC1   .
 PCU      HMC3   CMC    .      .
 PCU      HMC2   CMC    .      .
 PCU      HMC1   CMC    .      .
 PCU      C4C    C5C    C3C    .
 PCU      C3C    C4C    C2C    .
 PCU      H3C    C3C    .      .
 PCU      C2C    C3C    C1C    .
 PCU      H2C    C2C    .      .
 PCU      C1C    C2C    C5B    .
 PCU      N_C    C1C    .      .
 PCU      C5B    C1C    C4B    .
 PCU      C6B    C5B    C7B    .
 PCU      C7B    C6B    C8B    .
 PCU      H7B    C7B    .      .
 PCU      C8B    C7B    NPB    .
 PCU      H8B    C8B    .      .
 PCU      NPB    C8B    CMB    .
 PCU      C9B    NPB    C0B    .
 PCU      H9B    C9B    .      .
 PCU      C0B    C9B    H0B    .
 PCU      H0B    C0B    .      .
 PCU      CMB    NPB    HMB1   .
 PCU      HMB3   CMB    .      .
 PCU      HMB2   CMB    .      .
 PCU      HMB1   CMB    .      .
 PCU      C4B    C5B    C3B    .
 PCU      C3B    C4B    C2B    .
 PCU      H3B    C3B    .      .
 PCU      C2B    C3B    C1B    .
 PCU      H2B    C2B    .      .
 PCU      C1B    C2B    C5A    .
 PCU      N_B    C1B    .      .
 PCU      C5A    C1B    C6A    .
 PCU      C4A    C5A    C3A    .
 PCU      C3A    C4A    C2A    .
 PCU      H3A    C3A    .      .
 PCU      C2A    C3A    H2A    .
 PCU      H2A    C2A    .      .
 PCU      C6A    C5A    C7A    .
 PCU      C7A    C6A    C8A    .
 PCU      H7A    C7A    .      .
 PCU      C8A    C7A    NPA    .
 PCU      H8A    C8A    .      .
 PCU      NPA    C8A    C9A    .
 PCU      CMA    NPA    HMA1   .
 PCU      HMA3   CMA    .      .
 PCU      HMA2   CMA    .      .
 PCU      HMA1   CMA    .      .
 PCU      C9A    NPA    C0A    .
 PCU      H9A    C9A    .      .
 PCU      C0A    C9A    H0A    .
 PCU      H0A    C0A    .      END
 PCU      CU     N_B    .    ADD
 PCU      CU     N_C    .    ADD
 PCU      CU     N_D    .    ADD
 PCU      N_A    C4A    .    ADD
 PCU      C1A    C2A    .    ADD
 PCU      C6A    C0A    .    ADD
 PCU      N_B    C4B    .    ADD
 PCU      C6B    C0B    .    ADD
 PCU      N_C    C4C    .    ADD
 PCU      C6C    C0C    .    ADD
 PCU      N_D    C4D    .    ADD
 PCU      C6D    C0D    .    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
 PCU      CU     N_A       single      2.085    0.020
 PCU      CU     N_B       single      2.085    0.020
 PCU      CU     N_C       single      2.085    0.020
 PCU      CU     N_D       single      2.085    0.020
 PCU      N_A    C1A       single      1.455    0.020
 PCU      N_A    C4A       single      1.455    0.020
 PCU      C1A    C2A       double      1.387    0.020
 PCU      C1A    C5D       single      1.490    0.020
 PCU      C2A    C3A       single      1.380    0.020
 PCU      H2A    C2A       single      1.083    0.020
 PCU      C3A    C4A       double      1.387    0.020
 PCU      H3A    C3A       single      1.083    0.020
 PCU      C4A    C5A       single      1.490    0.020
 PCU      C6A    C5A       double      1.500    0.020
 PCU      C5A    C1B       single      1.490    0.020
 PCU      C7A    C6A       single      1.390    0.020
 PCU      C6A    C0A       single      1.390    0.020
 PCU      C8A    C7A       double      1.390    0.020
 PCU      H7A    C7A       single      1.083    0.020
 PCU      NPA    C8A       single      1.337    0.020
 PCU      H8A    C8A       single      1.083    0.020
 PCU      CMA    NPA       single      1.465    0.020
 PCU      C9A    NPA       single      1.337    0.020
 PCU      HMA1   CMA       single      1.059    0.020
 PCU      HMA2   CMA       single      1.059    0.020
 PCU      HMA3   CMA       single      1.059    0.020
 PCU      C0A    C9A       double      1.390    0.020
 PCU      H9A    C9A       single      1.083    0.020
 PCU      H0A    C0A       single      1.083    0.020
 PCU      N_B    C1B       single      1.455    0.020
 PCU      N_B    C4B       single      1.455    0.020
 PCU      C1B    C2B       double      1.387    0.020
 PCU      C2B    C3B       single      1.380    0.020
 PCU      H2B    C2B       single      1.083    0.020
 PCU      C3B    C4B       double      1.387    0.020
 PCU      H3B    C3B       single      1.083    0.020
 PCU      C4B    C5B       single      1.490    0.020
 PCU      C6B    C5B       double      1.500    0.020
 PCU      C5B    C1C       single      1.490    0.020
 PCU      C7B    C6B       single      1.390    0.020
 PCU      C6B    C0B       single      1.390    0.020
 PCU      C8B    C7B       double      1.390    0.020
 PCU      H7B    C7B       single      1.083    0.020
 PCU      NPB    C8B       single      1.337    0.020
 PCU      H8B    C8B       single      1.083    0.020
 PCU      CMB    NPB       single      1.465    0.020
 PCU      C9B    NPB       single      1.337    0.020
 PCU      HMB1   CMB       single      1.059    0.020
 PCU      HMB2   CMB       single      1.059    0.020
 PCU      HMB3   CMB       single      1.059    0.020
 PCU      C0B    C9B       double      1.390    0.020
 PCU      H9B    C9B       single      1.083    0.020
 PCU      H0B    C0B       single      1.083    0.020
 PCU      N_C    C1C       single      1.455    0.020
 PCU      N_C    C4C       single      1.455    0.020
 PCU      C1C    C2C       double      1.387    0.020
 PCU      C2C    C3C       single      1.380    0.020
 PCU      H2C    C2C       single      1.083    0.020
 PCU      C3C    C4C       double      1.387    0.020
 PCU      H3C    C3C       single      1.083    0.020
 PCU      C4C    C5C       single      1.490    0.020
 PCU      C6C    C5C       double      1.500    0.020
 PCU      C5C    C1D       single      1.490    0.020
 PCU      C7C    C6C       single      1.390    0.020
 PCU      C6C    C0C       single      1.390    0.020
 PCU      C8C    C7C       double      1.390    0.020
 PCU      H7C    C7C       single      1.083    0.020
 PCU      NPC    C8C       single      1.337    0.020
 PCU      H8C    C8C       single      1.083    0.020
 PCU      CMC    NPC       single      1.465    0.020
 PCU      C9C    NPC       single      1.337    0.020
 PCU      HMC1   CMC       single      1.059    0.020
 PCU      HMC2   CMC       single      1.059    0.020
 PCU      HMC3   CMC       single      1.059    0.020
 PCU      C0C    C9C       double      1.390    0.020
 PCU      H9C    C9C       single      1.083    0.020
 PCU      H0C    C0C       single      1.083    0.020
 PCU      N_D    C1D       single      1.455    0.020
 PCU      N_D    C4D       single      1.455    0.020
 PCU      C1D    C2D       double      1.387    0.020
 PCU      C2D    C3D       single      1.380    0.020
 PCU      H2D    C2D       single      1.083    0.020
 PCU      C3D    C4D       double      1.387    0.020
 PCU      H3D    C3D       single      1.083    0.020
 PCU      C4D    C5D       single      1.490    0.020
 PCU      C5D    C6D       double      1.500    0.020
 PCU      C6D    C7D       single      1.390    0.020
 PCU      C6D    C0D       single      1.390    0.020
 PCU      C7D    C8D       double      1.390    0.020
 PCU      H7D    C7D       single      1.083    0.020
 PCU      C8D    NPD       single      1.337    0.020
 PCU      H8D    C8D       single      1.083    0.020
 PCU      NPD    CMD       single      1.465    0.020
 PCU      C9D    NPD       single      1.337    0.020
 PCU      HMD1   CMD       single      1.059    0.020
 PCU      HMD2   CMD       single      1.059    0.020
 PCU      HMD3   CMD       single      1.059    0.020
 PCU      C0D    C9D       double      1.390    0.020
 PCU      H9D    C9D       single      1.083    0.020
 PCU      H0D    C0D       single      1.083    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
 PCU      HMD1   CMD    HMD2    109.470    3.000
 PCU      HMD1   CMD    HMD3    109.470    3.000
 PCU      HMD2   CMD    HMD3    109.470    3.000
 PCU      HMD1   CMD    NPD     109.470    3.000
 PCU      HMD2   CMD    NPD     109.470    3.000
 PCU      HMD3   CMD    NPD     109.470    3.000
 PCU      CMD    NPD    C9D     120.000    3.000
 PCU      CMD    NPD    C8D     120.000    3.000
 PCU      C9D    NPD    C8D     120.000    3.000
 PCU      NPD    C9D    H9D     120.000    3.000
 PCU      NPD    C9D    C0D     120.000    3.000
 PCU      H9D    C9D    C0D     120.000    3.000
 PCU      C9D    C0D    H0D     120.000    3.000
 PCU      C9D    C0D    C6D     120.000    3.000
 PCU      H0D    C0D    C6D     120.000    3.000
 PCU      NPD    C8D    H8D     120.000    3.000
 PCU      NPD    C8D    C7D     120.000    3.000
 PCU      H8D    C8D    C7D     120.000    3.000
 PCU      C8D    C7D    H7D     120.000    3.000
 PCU      C8D    C7D    C6D     120.000    3.000
 PCU      H7D    C7D    C6D     120.000    3.000
 PCU      C7D    C6D    C5D     120.000    3.000
 PCU      C7D    C6D    C0D     120.000    3.000
 PCU      C5D    C6D    C0D     120.000    3.000
 PCU      C6D    C5D    C1A     120.000    3.000
 PCU      C6D    C5D    C4D     120.000    3.000
 PCU      C1A    C5D    C4D     120.000    3.000
 PCU      C5D    C1A    N_A     108.000    3.000
 PCU      C5D    C1A    C2A     126.000    3.000
 PCU      N_A    C1A    C2A     108.000    3.000
 PCU      C1A    N_A    CU      109.500    3.000
 PCU      C1A    N_A    C4A     109.500    3.000
 PCU      CU     N_A    C4A     109.500    3.000
 PCU      N_A    CU     N_B      90.000    3.000
 PCU      N_A    CU     N_C      90.000    3.000
 PCU      N_A    CU     N_D      90.000    3.000
 PCU      N_B    CU     N_C      90.000    3.000
 PCU      N_B    CU     N_D      90.000    3.000
 PCU      N_C    CU     N_D      90.000    3.000
 PCU      C5D    C4D    C3D     126.000    3.000
 PCU      C5D    C4D    N_D     108.000    3.000
 PCU      C3D    C4D    N_D     108.000    3.000
 PCU      C4D    C3D    H3D     126.000    3.000
 PCU      C4D    C3D    C2D     108.000    3.000
 PCU      H3D    C3D    C2D     126.000    3.000
 PCU      C3D    C2D    H2D     126.000    3.000
 PCU      C3D    C2D    C1D     108.000    3.000
 PCU      H2D    C2D    C1D     126.000    3.000
 PCU      C2D    C1D    N_D     108.000    3.000
 PCU      C2D    C1D    C5C     126.000    3.000
 PCU      N_D    C1D    C5C     108.000    3.000
 PCU      C1D    N_D    CU      109.500    3.000
 PCU      C1D    N_D    C4D     109.500    3.000
 PCU      CU     N_D    C4D     109.500    3.000
 PCU      C1D    C5C    C6C     120.000    3.000
 PCU      C1D    C5C    C4C     120.000    3.000
 PCU      C6C    C5C    C4C     120.000    3.000
 PCU      C5C    C6C    C7C     120.000    3.000
 PCU      C5C    C6C    C0C     120.000    3.000
 PCU      C7C    C6C    C0C     120.000    3.000
 PCU      C6C    C7C    H7C     120.000    3.000
 PCU      C6C    C7C    C8C     120.000    3.000
 PCU      H7C    C7C    C8C     120.000    3.000
 PCU      C7C    C8C    H8C     120.000    3.000
 PCU      C7C    C8C    NPC     120.000    3.000
 PCU      H8C    C8C    NPC     120.000    3.000
 PCU      C8C    NPC    C9C     120.000    3.000
 PCU      C8C    NPC    CMC     120.000    3.000
 PCU      C9C    NPC    CMC     120.000    3.000
 PCU      NPC    C9C    H9C     120.000    3.000
 PCU      NPC    C9C    C0C     120.000    3.000
 PCU      H9C    C9C    C0C     120.000    3.000
 PCU      C9C    C0C    H0C     120.000    3.000
 PCU      C9C    C0C    C6C     120.000    3.000
 PCU      H0C    C0C    C6C     120.000    3.000
 PCU      NPC    CMC    HMC3    109.470    3.000
 PCU      NPC    CMC    HMC2    109.470    3.000
 PCU      NPC    CMC    HMC1    109.470    3.000
 PCU      HMC3   CMC    HMC2    109.470    3.000
 PCU      HMC3   CMC    HMC1    109.470    3.000
 PCU      HMC2   CMC    HMC1    109.470    3.000
 PCU      C5C    C4C    C3C     126.000    3.000
 PCU      C5C    C4C    N_C     108.000    3.000
 PCU      C3C    C4C    N_C     108.000    3.000
 PCU      C4C    C3C    H3C     126.000    3.000
 PCU      C4C    C3C    C2C     108.000    3.000
 PCU      H3C    C3C    C2C     126.000    3.000
 PCU      C3C    C2C    H2C     126.000    3.000
 PCU      C3C    C2C    C1C     108.000    3.000
 PCU      H2C    C2C    C1C     126.000    3.000
 PCU      C2C    C1C    N_C     108.000    3.000
 PCU      C2C    C1C    C5B     126.000    3.000
 PCU      N_C    C1C    C5B     108.000    3.000
 PCU      C1C    N_C    CU      109.500    3.000
 PCU      C1C    N_C    C4C     109.500    3.000
 PCU      CU     N_C    C4C     109.500    3.000
 PCU      C1C    C5B    C6B     120.000    3.000
 PCU      C1C    C5B    C4B     120.000    3.000
 PCU      C6B    C5B    C4B     120.000    3.000
 PCU      C5B    C6B    C7B     120.000    3.000
 PCU      C5B    C6B    C0B     120.000    3.000
 PCU      C7B    C6B    C0B     120.000    3.000
 PCU      C6B    C7B    H7B     120.000    3.000
 PCU      C6B    C7B    C8B     120.000    3.000
 PCU      H7B    C7B    C8B     120.000    3.000
 PCU      C7B    C8B    H8B     120.000    3.000
 PCU      C7B    C8B    NPB     120.000    3.000
 PCU      H8B    C8B    NPB     120.000    3.000
 PCU      C8B    NPB    C9B     120.000    3.000
 PCU      C8B    NPB    CMB     120.000    3.000
 PCU      C9B    NPB    CMB     120.000    3.000
 PCU      NPB    C9B    H9B     120.000    3.000
 PCU      NPB    C9B    C0B     120.000    3.000
 PCU      H9B    C9B    C0B     120.000    3.000
 PCU      C9B    C0B    H0B     120.000    3.000
 PCU      C9B    C0B    C6B     120.000    3.000
 PCU      H0B    C0B    C6B     120.000    3.000
 PCU      NPB    CMB    HMB3    109.470    3.000
 PCU      NPB    CMB    HMB2    109.470    3.000
 PCU      NPB    CMB    HMB1    109.470    3.000
 PCU      HMB3   CMB    HMB2    109.470    3.000
 PCU      HMB3   CMB    HMB1    109.470    3.000
 PCU      HMB2   CMB    HMB1    109.470    3.000
 PCU      C5B    C4B    C3B     126.000    3.000
 PCU      C5B    C4B    N_B     108.000    3.000
 PCU      C3B    C4B    N_B     108.000    3.000
 PCU      C4B    C3B    H3B     126.000    3.000
 PCU      C4B    C3B    C2B     108.000    3.000
 PCU      H3B    C3B    C2B     126.000    3.000
 PCU      C3B    C2B    H2B     126.000    3.000
 PCU      C3B    C2B    C1B     108.000    3.000
 PCU      H2B    C2B    C1B     126.000    3.000
 PCU      C2B    C1B    N_B     108.000    3.000
 PCU      C2B    C1B    C5A     126.000    3.000
 PCU      N_B    C1B    C5A     108.000    3.000
 PCU      C1B    N_B    CU      109.500    3.000
 PCU      C1B    N_B    C4B     109.500    3.000
 PCU      CU     N_B    C4B     109.500    3.000
 PCU      C1B    C5A    C4A     120.000    3.000
 PCU      C1B    C5A    C6A     120.000    3.000
 PCU      C4A    C5A    C6A     120.000    3.000
 PCU      C5A    C4A    C3A     126.000    3.000
 PCU      C5A    C4A    N_A     108.000    3.000
 PCU      C3A    C4A    N_A     108.000    3.000
 PCU      C4A    C3A    H3A     126.000    3.000
 PCU      C4A    C3A    C2A     108.000    3.000
 PCU      H3A    C3A    C2A     126.000    3.000
 PCU      C3A    C2A    H2A     126.000    3.000
 PCU      C3A    C2A    C1A     108.000    3.000
 PCU      H2A    C2A    C1A     126.000    3.000
 PCU      C5A    C6A    C7A     120.000    3.000
 PCU      C5A    C6A    C0A     120.000    3.000
 PCU      C7A    C6A    C0A     120.000    3.000
 PCU      C6A    C7A    H7A     120.000    3.000
 PCU      C6A    C7A    C8A     120.000    3.000
 PCU      H7A    C7A    C8A     120.000    3.000
 PCU      C7A    C8A    H8A     120.000    3.000
 PCU      C7A    C8A    NPA     120.000    3.000
 PCU      H8A    C8A    NPA     120.000    3.000
 PCU      C8A    NPA    CMA     120.000    3.000
 PCU      C8A    NPA    C9A     120.000    3.000
 PCU      CMA    NPA    C9A     120.000    3.000
 PCU      NPA    CMA    HMA3    109.470    3.000
 PCU      NPA    CMA    HMA2    109.470    3.000
 PCU      NPA    CMA    HMA1    109.470    3.000
 PCU      HMA3   CMA    HMA2    109.470    3.000
 PCU      HMA3   CMA    HMA1    109.470    3.000
 PCU      HMA2   CMA    HMA1    109.470    3.000
 PCU      NPA    C9A    H9A     120.000    3.000
 PCU      NPA    C9A    C0A     120.000    3.000
 PCU      H9A    C9A    C0A     120.000    3.000
 PCU      C9A    C0A    H0A     120.000    3.000
 PCU      C9A    C0A    C6A     120.000    3.000
 PCU      H0A    C0A    C6A     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
 PCU      var_1    HMD3   CMD    NPD    C8D       60.004   20.000   1
 PCU      CONST_1  CMD    NPD    C9D    C0D      180.000    0.000   0
 PCU      CONST_2  NPD    C9D    C0D    C6D        0.000    0.000   0
 PCU      CONST_3  CMD    NPD    C8D    C7D      180.000    0.000   0
 PCU      CONST_4  NPD    C8D    C7D    C6D        0.000    0.000   0
 PCU      CONST_5  C8D    C7D    C6D    C5D      180.000    0.000   0
 PCU      CONST_6  C7D    C6D    C0D    C9D        0.000    0.000   0
 PCU      CONST_7  C7D    C6D    C5D    C4D     -173.041    0.000   0
 PCU      CONST_8  C6D    C5D    C1A    N_A      180.000    0.000   0
 PCU      CONST_9  C5D    C1A    C2A    C3A     -150.000    0.000   0
 PCU      CONST_10 C5D    C1A    N_A    CU       -30.000    0.000   0
 PCU      CONST_11 C1A    N_A    C4A    C5A     -150.000    0.000   0
 PCU      var_2    C1A    N_A    CU     N_B      150.000   20.000   1
 PCU      var_3    N_A    CU     N_B    C1B      -30.000   20.000   1
 PCU      var_4    N_A    CU     N_C    C1C      -90.000   20.000   1
 PCU      var_5    N_A    CU     N_D    C1D     -150.000   20.000   1
 PCU      var_6    C6D    C5D    C4D    C3D        0.000   20.000   1
 PCU      CONST_12 C5D    C4D    C3D    C2D     -150.000    0.000   0
 PCU      CONST_13 C4D    C3D    C2D    C1D        0.000    0.000   0
 PCU      CONST_14 C3D    C2D    C1D    C5C      150.000    0.000   0
 PCU      CONST_15 C2D    C1D    N_D    CU      -150.000    0.000   0
 PCU      CONST_16 C1D    N_D    C4D    C5D      120.000    0.000   0
 PCU      CONST_17 C2D    C1D    C5C    C4C      180.000    0.000   0
 PCU      CONST_18 C1D    C5C    C6C    C7C       -6.727    0.000   0
 PCU      CONST_19 C5C    C6C    C0C    C9C      180.000    0.000   0
 PCU      CONST_20 C5C    C6C    C7C    C8C      180.000    0.000   0
 PCU      CONST_21 C6C    C7C    C8C    NPC        0.000    0.000   0
 PCU      CONST_22 C7C    C8C    NPC    CMC      180.000    0.000   0
 PCU      CONST_23 C8C    NPC    C9C    C0C        0.000    0.000   0
 PCU      CONST_24 NPC    C9C    C0C    C6C        0.000    0.000   0
 PCU      var_7    C8C    NPC    CMC    HMC1     179.980   20.000   1
 PCU      CONST_25 C1D    C5C    C4C    C3C      180.000    0.000   0
 PCU      CONST_26 C5C    C4C    C3C    C2C      150.000    0.000   0
 PCU      CONST_27 C4C    C3C    C2C    C1C        0.000    0.000   0
 PCU      CONST_28 C3C    C2C    C1C    C5B     -150.000    0.000   0
 PCU      CONST_29 C2C    C1C    N_C    CU       150.000    0.000   0
 PCU      CONST_30 C1C    N_C    C4C    C5C     -120.000    0.000   0
 PCU      CONST_31 C2C    C1C    C5B    C4B      180.000    0.000   0
 PCU      CONST_32 C1C    C5B    C6B    C7B       12.258    0.000   0
 PCU      CONST_33 C5B    C6B    C0B    C9B      180.000    0.000   0
 PCU      CONST_34 C5B    C6B    C7B    C8B      180.000    0.000   0
 PCU      CONST_35 C6B    C7B    C8B    NPB        0.000    0.000   0
 PCU      CONST_36 C7B    C8B    NPB    CMB      180.000    0.000   0
 PCU      CONST_37 C8B    NPB    C9B    C0B        0.000    0.000   0
 PCU      CONST_38 NPB    C9B    C0B    C6B        0.000    0.000   0
 PCU      var_8    C8B    NPB    CMB    HMB1     180.000   20.000   1
 PCU      CONST_39 C1C    C5B    C4B    C3B      180.000    0.000   0
 PCU      CONST_40 C5B    C4B    C3B    C2B     -150.000    0.000   0
 PCU      CONST_41 C4B    C3B    C2B    C1B        0.000    0.000   0
 PCU      CONST_42 C3B    C2B    C1B    C5A      150.000    0.000   0
 PCU      CONST_43 C2B    C1B    N_B    CU      -150.000    0.000   0
 PCU      CONST_44 C1B    N_B    C4B    C5B      120.000    0.000   0
 PCU      var_9    C2B    C1B    C5A    C6A        0.000   20.000   1
 PCU      CONST_45 C1B    C5A    C4A    C3A      180.000    0.000   0
 PCU      CONST_46 C5A    C4A    C3A    C2A      150.000    0.000   0
 PCU      CONST_47 C4A    C3A    C2A    C1A        0.000    0.000   0
 PCU      CONST_48 C1B    C5A    C6A    C7A       -5.457    0.000   0
 PCU      CONST_49 C5A    C6A    C0A    C9A      180.000    0.000   0
 PCU      CONST_50 C5A    C6A    C7A    C8A      180.000    0.000   0
 PCU      CONST_51 C6A    C7A    C8A    NPA        0.000    0.000   0
 PCU      CONST_52 C7A    C8A    NPA    C9A       30.000    0.000   0
 PCU      var_10   C8A    NPA    CMA    HMA1     180.000   20.000   1
 PCU      CONST_53 C8A    NPA    C9A    C0A      -30.000    0.000   0
 PCU      CONST_54 NPA    C9A    C0A    C6A        0.000    0.000   0
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
 PCU      chir_01  CU     N_A    N_C    N_B        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
 PCU      plan-1    C1A       0.020
 PCU      plan-1    N_A       0.020
 PCU      plan-1    C2A       0.020
 PCU      plan-1    C5D       0.020
 PCU      plan-1    C3A       0.020
 PCU      plan-1    C4A       0.020
 PCU      plan-1    H2A       0.020
 PCU      plan-1    H3A       0.020
 PCU      plan-1    C5A       0.020
 PCU      plan-2    C5A       0.020
 PCU      plan-2    C4A       0.020
 PCU      plan-2    C6A       0.020
 PCU      plan-2    C1B       0.020
 PCU      plan-2    C7A       0.020
 PCU      plan-2    C0A       0.020
 PCU      plan-2    C8A       0.020
 PCU      plan-2    NPA       0.020
 PCU      plan-2    C9A       0.020
 PCU      plan-2    H7A       0.020
 PCU      plan-2    H8A       0.020
 PCU      plan-2    CMA       0.020
 PCU      plan-2    H9A       0.020
 PCU      plan-2    H0A       0.020
 PCU      plan-3    C1B       0.020
 PCU      plan-3    C5A       0.020
 PCU      plan-3    N_B       0.020
 PCU      plan-3    C2B       0.020
 PCU      plan-3    C3B       0.020
 PCU      plan-3    C4B       0.020
 PCU      plan-3    H2B       0.020
 PCU      plan-3    H3B       0.020
 PCU      plan-3    C5B       0.020
 PCU      plan-4    C5B       0.020
 PCU      plan-4    C4B       0.020
 PCU      plan-4    C6B       0.020
 PCU      plan-4    C1C       0.020
 PCU      plan-4    C7B       0.020
 PCU      plan-4    C0B       0.020
 PCU      plan-4    C8B       0.020
 PCU      plan-4    NPB       0.020
 PCU      plan-4    C9B       0.020
 PCU      plan-4    H7B       0.020
 PCU      plan-4    H8B       0.020
 PCU      plan-4    CMB       0.020
 PCU      plan-4    H9B       0.020
 PCU      plan-4    H0B       0.020
 PCU      plan-5    C1C       0.020
 PCU      plan-5    C5B       0.020
 PCU      plan-5    N_C       0.020
 PCU      plan-5    C2C       0.020
 PCU      plan-5    C3C       0.020
 PCU      plan-5    C4C       0.020
 PCU      plan-5    H2C       0.020
 PCU      plan-5    H3C       0.020
 PCU      plan-5    C5C       0.020
 PCU      plan-6    C5C       0.020
 PCU      plan-6    C4C       0.020
 PCU      plan-6    C6C       0.020
 PCU      plan-6    C1D       0.020
 PCU      plan-6    C7C       0.020
 PCU      plan-6    C0C       0.020
 PCU      plan-6    C8C       0.020
 PCU      plan-6    NPC       0.020
 PCU      plan-6    C9C       0.020
 PCU      plan-6    H7C       0.020
 PCU      plan-6    H8C       0.020
 PCU      plan-6    CMC       0.020
 PCU      plan-6    H9C       0.020
 PCU      plan-6    H0C       0.020
 PCU      plan-7    C1D       0.020
 PCU      plan-7    C5C       0.020
 PCU      plan-7    N_D       0.020
 PCU      plan-7    C2D       0.020
 PCU      plan-7    C3D       0.020
 PCU      plan-7    C4D       0.020
 PCU      plan-7    H2D       0.020
 PCU      plan-7    H3D       0.020
 PCU      plan-7    C5D       0.020
 PCU      plan-8    C5D       0.020
 PCU      plan-8    C1A       0.020
 PCU      plan-8    C4D       0.020
 PCU      plan-8    C6D       0.020
 PCU      plan-8    C7D       0.020
 PCU      plan-8    C0D       0.020
 PCU      plan-8    C8D       0.020
 PCU      plan-8    NPD       0.020
 PCU      plan-8    C9D       0.020
 PCU      plan-8    H7D       0.020
 PCU      plan-8    H8D       0.020
 PCU      plan-8    CMD       0.020
 PCU      plan-8    H9D       0.020
 PCU      plan-8    H0D       0.020
