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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
PCU PCU 'CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PO' non-polymer 89 53 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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 5.901 -1.834 5.852
PCU HMD1 H H 0.000 5.686 -1.286 6.732
PCU HMD2 H H 0.000 5.532 -2.821 5.952
PCU HMD3 H H 0.000 6.949 -1.862 5.701
PCU NPD N NR6 0.000 5.260 -1.187 4.705
PCU C8D C CR16 0.000 5.414 -1.740 3.459
PCU H8D H H 0.000 6.184 -2.484 3.293
PCU C7D C CR16 0.000 4.616 -1.366 2.440
PCU H7D H H 0.000 4.730 -1.803 1.456
PCU C9D C CR16 0.000 4.526 -0.047 4.908
PCU H9D H H 0.000 4.619 0.491 5.843
PCU C0D C CR16 0.000 3.690 0.410 3.955
PCU H0D H H 0.000 3.110 1.312 4.109
PCU C6D C CR6 0.000 3.586 -0.349 2.700
PCU C5D C C 0.000 2.550 -0.111 1.787
PCU C1A C CR5 0.000 2.329 -0.947 0.580
PCU C4D C CR5 0.000 1.549 1.028 1.932
PCU ND N NT 0.000 0.332 0.861 1.325
PCU CU CU CU 0.000 -0.014 0.147 -0.036
PCU C3D C CR15 0.000 1.449 2.087 2.775
PCU H3D H H 0.000 2.256 2.694 3.168
PCU C2D C CR15 0.000 0.065 2.228 3.030
PCU H2D H H 0.000 -0.416 3.006 3.610
PCU C1D C CR5 0.000 -0.539 1.182 2.394
PCU C5C C C 0.000 -1.764 0.401 2.592
PCU C6C C CR6 0.000 -2.640 0.618 3.664
PCU C0C C CR16 0.000 -3.932 -0.077 3.749
PCU H0C H H 0.000 -4.340 -0.600 2.893
PCU C9C C CR16 0.000 -4.595 -0.045 4.922
PCU H9C H H 0.000 -5.547 -0.553 5.013
PCU NPC N NR6 0.000 -4.076 0.624 6.001
PCU CMC C CH3 0.000 -4.641 0.377 7.330
PCU HMC3 H H 0.000 -3.885 0.004 7.971
PCU HMC2 H H 0.000 -5.024 1.282 7.725
PCU HMC1 H H 0.000 -5.423 -0.334 7.255
PCU C8C C CR16 0.000 -3.044 1.518 5.872
PCU H8C H H 0.000 -2.821 2.200 6.683
PCU C7C C CR16 0.000 -2.305 1.556 4.747
PCU H7C H H 0.000 -1.487 2.258 4.642
PCU C4C C CR5 0.000 -1.996 -0.638 1.559
PCU NC N NT 0.000 -1.400 -0.515 0.310
PCU C3C C CR15 0.000 -2.928 -1.623 1.454
PCU H3C H H 0.000 -3.370 -2.195 2.260
PCU C2C C CR15 0.000 -3.199 -1.743 0.074
PCU H2C H H 0.000 -3.850 -2.465 -0.402
PCU C1C C CR5 0.000 -2.472 -0.762 -0.538
PCU C5B C C 0.000 -2.605 -0.030 -1.804
PCU C6B C CR6 0.000 -3.642 -0.267 -2.716
PCU C0B C CR16 0.000 -3.605 0.287 -4.077
PCU H0B H H 0.000 -2.898 1.063 -4.343
PCU C9B C CR16 0.000 -4.476 -0.198 -4.985
PCU H9B H H 0.000 -4.468 0.189 -5.996
PCU NPB N NR6 0.000 -5.372 -1.177 -4.640
PCU CMB C CH3 0.000 -6.072 -1.905 -5.700
PCU HMB3 H H 0.000 -5.847 -2.937 -5.627
PCU HMB2 H H 0.000 -7.116 -1.763 -5.595
PCU HMB1 H H 0.000 -5.759 -1.541 -6.644
PCU C8B C CR16 0.000 -5.633 -1.494 -3.331
PCU H8B H H 0.000 -6.506 -2.087 -3.086
PCU C7B C CR16 0.000 -4.814 -1.075 -2.347
PCU H7B H H 0.000 -5.013 -1.326 -1.313
PCU C4B C CR5 0.000 -1.542 0.981 -2.034
PCU NB N NT 0.000 -0.310 0.831 -1.421
PCU C3B C CR15 0.000 -1.409 1.917 -3.014
PCU H3B H H 0.000 -2.196 2.503 -3.472
PCU C2B C CR15 0.000 -0.029 1.962 -3.308
PCU H2B H H 0.000 0.464 2.588 -4.041
PCU C1B C CR5 0.000 0.553 1.051 -2.475
PCU C5A C C 0.000 1.737 0.184 -2.658
PCU C4A C CR5 0.000 2.000 -0.736 -1.543
PCU C3A C CR15 0.000 2.824 -1.816 -1.387
PCU H3A H H 0.000 3.200 -2.466 -2.167
PCU C2A C CR15 0.000 3.085 -1.913 -0.003
PCU H2A H H 0.000 3.749 -2.612 0.491
PCU NA N NT 0.000 1.354 -0.586 -0.320
PCU C6A C CR6 0.000 2.547 0.239 -3.800
PCU C0A C CR16 0.000 3.782 -0.550 -3.900
PCU H0A H H 0.000 3.991 -1.347 -3.197
PCU C9A C CR16 0.000 4.649 -0.256 -4.891
PCU H9A H H 0.000 5.561 -0.830 -4.995
PCU NPA N NR6 0.000 4.384 0.764 -5.767
PCU CMA C CH3 0.000 5.469 1.279 -6.607
PCU HMA3 H H 0.000 5.217 1.149 -7.628
PCU HMA2 H H 0.000 5.612 2.309 -6.407
PCU HMA1 H H 0.000 6.362 0.751 -6.394
PCU C8A C CR16 0.000 3.133 1.313 -5.886
PCU H8A H H 0.000 2.898 1.932 -6.743
PCU C7A C CR16 0.000 2.194 1.090 -4.947
PCU H7A H H 0.000 1.206 1.525 -5.034
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 C9D .
PCU C8D NPD C7D .
PCU H8D C8D . .
PCU C7D C8D H7D .
PCU H7D C7D . .
PCU C9D NPD C0D .
PCU H9D C9D . .
PCU C0D C9D C6D .
PCU H0D C0D . .
PCU C6D C0D C5D .
PCU C5D C6D C4D .
PCU C1A C5D . .
PCU C4D C5D C3D .
PCU ND C4D CU .
PCU CU ND . .
PCU C3D C4D C2D .
PCU H3D C3D . .
PCU C2D C3D C1D .
PCU H2D C2D . .
PCU C1D C2D C5C .
PCU C5C C1D C4C .
PCU C6C C5C C0C .
PCU C0C C6C C9C .
PCU H0C C0C . .
PCU C9C C0C NPC .
PCU H9C C9C . .
PCU NPC C9C C8C .
PCU CMC NPC HMC1 .
PCU HMC3 CMC . .
PCU HMC2 CMC . .
PCU HMC1 CMC . .
PCU C8C NPC C7C .
PCU H8C C8C . .
PCU C7C C8C H7C .
PCU H7C C7C . .
PCU C4C C5C C3C .
PCU NC C4C . .
PCU C3C C4C C2C .
PCU H3C C3C . .
PCU C2C C3C C1C .
PCU H2C C2C . .
PCU C1C C2C C5B .
PCU C5B C1C C4B .
PCU C6B C5B C0B .
PCU C0B C6B C9B .
PCU H0B C0B . .
PCU C9B C0B NPB .
PCU H9B C9B . .
PCU NPB C9B C8B .
PCU CMB NPB HMB1 .
PCU HMB3 CMB . .
PCU HMB2 CMB . .
PCU HMB1 CMB . .
PCU C8B NPB C7B .
PCU H8B C8B . .
PCU C7B C8B H7B .
PCU H7B C7B . .
PCU C4B C5B C3B .
PCU NB C4B . .
PCU C3B C4B C2B .
PCU H3B C3B . .
PCU C2B C3B C1B .
PCU H2B C2B . .
PCU C1B C2B C5A .
PCU C5A C1B C6A .
PCU C4A C5A NA .
PCU C3A C4A C2A .
PCU H3A C3A . .
PCU C2A C3A H2A .
PCU H2A C2A . .
PCU NA C4A . .
PCU C6A C5A C0A .
PCU C0A C6A C9A .
PCU H0A C0A . .
PCU C9A C0A NPA .
PCU H9A C9A . .
PCU NPA C9A C8A .
PCU CMA NPA HMA1 .
PCU HMA3 CMA . .
PCU HMA2 CMA . .
PCU HMA1 CMA . .
PCU C8A NPA C7A .
PCU H8A C8A . .
PCU C7A C8A H7A .
PCU H7A C7A . END
PCU CU NA . ADD
PCU CU NB . ADD
PCU CU NC . ADD
PCU NA C1A . ADD
PCU C1A C2A . ADD
PCU C6A C7A . ADD
PCU NB C1B . ADD
PCU C6B C7B . ADD
PCU NC C1C . ADD
PCU C6C C7C . ADD
PCU ND C1D . ADD
PCU C6D C7D . 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 NA single 2.085 0.020
PCU CU NB single 2.085 0.020
PCU CU NC single 2.085 0.020
PCU CU ND single 2.085 0.020
PCU NA C1A single 1.455 0.020
PCU NA 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 C6A C7A single 1.390 0.020
PCU C0A C6A single 1.390 0.020
PCU C7A C8A double 1.390 0.020
PCU H7A C7A single 1.083 0.020
PCU C8A NPA single 1.337 0.020
PCU H8A C8A single 1.083 0.020
PCU CMA NPA single 1.465 0.020
PCU NPA C9A 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 C9A C0A double 1.390 0.020
PCU H9A C9A single 1.083 0.020
PCU H0A C0A single 1.083 0.020
PCU NB C1B single 1.455 0.020
PCU NB 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 C6B C7B single 1.390 0.020
PCU C0B C6B single 1.390 0.020
PCU C7B C8B double 1.390 0.020
PCU H7B C7B single 1.083 0.020
PCU C8B NPB single 1.337 0.020
PCU H8B C8B single 1.083 0.020
PCU CMB NPB single 1.465 0.020
PCU NPB C9B 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 C9B C0B double 1.390 0.020
PCU H9B C9B single 1.083 0.020
PCU H0B C0B single 1.083 0.020
PCU NC C1C single 1.455 0.020
PCU NC 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 C6C C7C single 1.390 0.020
PCU C0C C6C single 1.390 0.020
PCU C7C C8C double 1.390 0.020
PCU H7C C7C single 1.083 0.020
PCU C8C NPC single 1.337 0.020
PCU H8C C8C single 1.083 0.020
PCU CMC NPC single 1.465 0.020
PCU NPC C9C 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 C9C C0C double 1.390 0.020
PCU H9C C9C single 1.083 0.020
PCU H0C C0C single 1.083 0.020
PCU ND C1D single 1.455 0.020
PCU ND 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 C8D 120.000 3.000
PCU CMD NPD C9D 120.000 3.000
PCU C8D NPD C9D 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 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 C0D C6D C5D 120.000 3.000
PCU C0D C6D C7D 120.000 3.000
PCU C5D C6D C7D 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 NA 108.000 3.000
PCU C5D C1A C2A 126.000 3.000
PCU NA C1A C2A 108.000 3.000
PCU C5D C4D ND 108.000 3.000
PCU C5D C4D C3D 126.000 3.000
PCU ND C4D C3D 108.000 3.000
PCU C4D ND CU 109.500 3.000
PCU C4D ND C1D 109.500 3.000
PCU CU ND C1D 109.500 3.000
PCU ND CU NA 90.000 3.000
PCU ND CU NB 90.000 3.000
PCU ND CU NC 90.000 3.000
PCU NA CU NB 90.000 3.000
PCU NA CU NC 90.000 3.000
PCU NB CU NC 90.000 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 C5C 126.000 3.000
PCU C2D C1D ND 108.000 3.000
PCU C5C C1D ND 108.000 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 C0C 120.000 3.000
PCU C5C C6C C7C 120.000 3.000
PCU C0C C6C C7C 120.000 3.000
PCU C6C C0C H0C 120.000 3.000
PCU C6C C0C C9C 120.000 3.000
PCU H0C C0C C9C 120.000 3.000
PCU C0C C9C H9C 120.000 3.000
PCU C0C C9C NPC 120.000 3.000
PCU H9C C9C NPC 120.000 3.000
PCU C9C NPC CMC 120.000 3.000
PCU C9C NPC C8C 120.000 3.000
PCU CMC NPC C8C 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 NPC C8C H8C 120.000 3.000
PCU NPC C8C C7C 120.000 3.000
PCU H8C C8C C7C 120.000 3.000
PCU C8C C7C H7C 120.000 3.000
PCU C8C C7C C6C 120.000 3.000
PCU H7C C7C C6C 120.000 3.000
PCU C5C C4C NC 108.000 3.000
PCU C5C C4C C3C 126.000 3.000
PCU NC C4C C3C 108.000 3.000
PCU C4C NC CU 109.500 3.000
PCU C4C NC C1C 109.500 3.000
PCU CU NC C1C 109.500 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 C5B 126.000 3.000
PCU C2C C1C NC 108.000 3.000
PCU C5B C1C NC 108.000 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 C0B 120.000 3.000
PCU C5B C6B C7B 120.000 3.000
PCU C0B C6B C7B 120.000 3.000
PCU C6B C0B H0B 120.000 3.000
PCU C6B C0B C9B 120.000 3.000
PCU H0B C0B C9B 120.000 3.000
PCU C0B C9B H9B 120.000 3.000
PCU C0B C9B NPB 120.000 3.000
PCU H9B C9B NPB 120.000 3.000
PCU C9B NPB CMB 120.000 3.000
PCU C9B NPB C8B 120.000 3.000
PCU CMB NPB C8B 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 NPB C8B H8B 120.000 3.000
PCU NPB C8B C7B 120.000 3.000
PCU H8B C8B C7B 120.000 3.000
PCU C8B C7B H7B 120.000 3.000
PCU C8B C7B C6B 120.000 3.000
PCU H7B C7B C6B 120.000 3.000
PCU C5B C4B NB 108.000 3.000
PCU C5B C4B C3B 126.000 3.000
PCU NB C4B C3B 108.000 3.000
PCU C4B NB CU 109.500 3.000
PCU C4B NB C1B 109.500 3.000
PCU CU NB C1B 109.500 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 C5A 126.000 3.000
PCU C2B C1B NB 108.000 3.000
PCU C5A C1B NB 108.000 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 NA 108.000 3.000
PCU C3A C4A NA 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 C4A NA CU 109.500 3.000
PCU C4A NA C1A 109.500 3.000
PCU CU NA C1A 109.500 3.000
PCU C5A C6A C0A 120.000 3.000
PCU C5A C6A C7A 120.000 3.000
PCU C0A C6A C7A 120.000 3.000
PCU C6A C0A H0A 120.000 3.000
PCU C6A C0A C9A 120.000 3.000
PCU H0A C0A C9A 120.000 3.000
PCU C0A C9A H9A 120.000 3.000
PCU C0A C9A NPA 120.000 3.000
PCU H9A C9A NPA 120.000 3.000
PCU C9A NPA CMA 120.000 3.000
PCU C9A NPA C8A 120.000 3.000
PCU CMA NPA C8A 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 C8A H8A 120.000 3.000
PCU NPA C8A C7A 120.000 3.000
PCU H8A C8A C7A 120.000 3.000
PCU C8A C7A H7A 120.000 3.000
PCU C8A C7A C6A 120.000 3.000
PCU H7A C7A 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 C9D -119.941 20.000 1
PCU CONST_1 CMD NPD C8D C7D 180.000 0.000 0
PCU CONST_2 NPD C8D C7D C6D 0.000 0.000 0
PCU CONST_3 CMD NPD C9D C0D 180.000 0.000 0
PCU CONST_4 NPD C9D C0D C6D 0.000 0.000 0
PCU CONST_5 C9D C0D C6D C5D 180.000 0.000 0
PCU CONST_6 C0D C6D C7D C8D 0.000 0.000 0
PCU CONST_7 C0D C6D C5D C4D 6.741 0.000 0
PCU var_2 C6D C5D C1A NA -175.035 20.000 1
PCU CONST_8 C5D C1A C2A C3A 180.000 0.000 0
PCU var_3 C6D C5D C4D C3D 7.415 20.000 1
PCU var_4 C5D C4D ND CU -35.614 20.000 1
PCU CONST_9 C4D ND C1D C2D 38.947 0.000 0
PCU var_5 C4D ND CU NA 12.185 20.000 1
PCU var_6 ND CU NA C4A -140.228 20.000 1
PCU var_7 ND CU NB C4B -104.908 20.000 1
PCU var_8 ND CU NC C4C -11.055 20.000 1
PCU CONST_10 C5D C4D C3D C2D 180.000 0.000 0
PCU CONST_11 C4D C3D C2D C1D 4.224 0.000 0
PCU CONST_12 C3D C2D C1D C5C 180.000 0.000 0
PCU var_9 C2D C1D C5C C4C 178.006 20.000 1
PCU CONST_13 C1D C5C C6C C0C 172.985 0.000 0
PCU CONST_14 C5C C6C C7C C8C 180.000 0.000 0
PCU CONST_15 C5C C6C C0C C9C 180.000 0.000 0
PCU CONST_16 C6C C0C C9C NPC 0.000 0.000 0
PCU CONST_17 C0C C9C NPC C8C 0.000 0.000 0
PCU var_10 C9C NPC CMC HMC1 0.040 20.000 1
PCU CONST_18 C9C NPC C8C C7C 0.000 0.000 0
PCU CONST_19 NPC C8C C7C C6C 0.000 0.000 0
PCU var_11 C1D C5C C4C C3C 173.323 20.000 1
PCU var_12 C5C C4C NC CU 31.736 20.000 1
PCU CONST_20 C4C NC C1C C2C -37.595 0.000 0
PCU CONST_21 C5C C4C C3C C2C 180.000 0.000 0
PCU CONST_22 C4C C3C C2C C1C -3.774 0.000 0
PCU CONST_23 C3C C2C C1C C5B 180.000 0.000 0
PCU var_13 C2C C1C C5B C4B 179.518 20.000 1
PCU CONST_24 C1C C5B C6B C0B -167.971 0.000 0
PCU CONST_25 C5B C6B C7B C8B 180.000 0.000 0
PCU CONST_26 C5B C6B C0B C9B 180.000 0.000 0
PCU CONST_27 C6B C0B C9B NPB 0.000 0.000 0
PCU CONST_28 C0B C9B NPB C8B 0.000 0.000 0
PCU var_14 C9B NPB CMB HMB1 0.050 20.000 1
PCU CONST_29 C9B NPB C8B C7B 0.000 0.000 0
PCU CONST_30 NPB C8B C7B C6B 0.000 0.000 0
PCU var_15 C1C C5B C4B C3B -173.143 20.000 1
PCU var_16 C5B C4B NB CU -30.423 20.000 1
PCU CONST_31 C4B NB C1B C2B 32.823 0.000 0
PCU CONST_32 C5B C4B C3B C2B 180.000 0.000 0
PCU CONST_33 C4B C3B C2B C1B -0.213 0.000 0
PCU CONST_34 C3B C2B C1B C5A 180.000 0.000 0
PCU var_17 C2B C1B C5A C6A 3.985 20.000 1
PCU var_18 C1B C5A C4A NA -12.898 20.000 1
PCU CONST_35 C5A C4A C3A C2A 180.000 0.000 0
PCU CONST_36 C4A C3A C2A C1A 4.113 0.000 0
PCU var_19 C5A C4A NA CU 22.784 20.000 1
PCU CONST_37 C4A NA C1A C5D 134.794 0.000 0
PCU CONST_38 C1B C5A C6A C0A 174.525 0.000 0
PCU CONST_39 C5A C6A C7A C8A 180.000 0.000 0
PCU CONST_40 C5A C6A C0A C9A 180.000 0.000 0
PCU CONST_41 C6A C0A C9A NPA 0.000 0.000 0
PCU CONST_42 C0A C9A NPA C8A 0.000 0.000 0
PCU var_20 C9A NPA CMA HMA1 -0.246 20.000 1
PCU CONST_43 C9A NPA C8A C7A 0.000 0.000 0
PCU CONST_44 NPA C8A C7A 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 NA CU C1A C4A positiv
PCU chir_02 NB CU C1B C4B negativ
PCU chir_03 NC CU C1C C4C positiv
PCU chir_04 ND CU C1D C4D 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
PCU plan-1 C1A 0.020
PCU plan-1 NA 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 NB 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 NC 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 ND 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
# ------------------------------------------------------
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