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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
CL1 CL1 'ALPHA CHLOROPHYLL A ' non-polymer 137 65 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CL1
#
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
CL1 O1D O O -0.500 74.539 127.677 73.448
CL1 CGD C C 0.000 74.312 128.363 72.426
CL1 O2D O O2 -0.500 74.937 128.156 71.362
CL1 CED C CH3 0.000 75.536 126.852 71.036
CL1 HED3 H H 0.000 76.255 126.587 71.773
CL1 HED2 H H 0.000 74.783 126.102 71.005
CL1 HED1 H H 0.000 76.015 126.898 70.088
CL1 CBD C CH1 0.000 73.233 129.465 72.442
CL1 HBD H H 0.000 73.332 130.132 71.574
CL1 CAD C CR5 0.000 71.845 128.770 72.463
CL1 OBD O O 0.000 71.435 128.110 71.493
CL1 C3D C CR55 0.000 71.260 129.020 73.756
CL1 C2D C CR5 0.000 70.194 128.732 74.614
CL1 CMD C CH3 0.000 68.964 127.853 74.306
CL1 HMD3 H H 0.000 68.928 127.032 74.979
CL1 HMD2 H H 0.000 68.075 128.425 74.410
CL1 HMD1 H H 0.000 69.023 127.483 73.312
CL1 C1D C CR5 0.000 70.506 129.417 75.821
CL1 CHD C C1 0.000 69.718 129.450 76.997
CL1 HHD H H 0.000 68.825 128.848 76.996
CL1 C4D C CR55 0.000 72.137 129.847 74.465
CL1 ND N NT 0.000 71.660 130.096 75.722
CL1 MG MG MG 0.000 72.794 131.018 77.144
CL1 NC N NT 1.000 71.074 131.010 78.367
CL1 C4C C CR5 0.000 69.979 130.187 78.167
CL1 C3C C CR5 0.000 69.138 130.234 79.370
CL1 CAC C CH2 0.000 67.877 129.437 79.571
CL1 HAC1 H H 0.000 67.571 129.523 80.616
CL1 HAC2 H H 0.000 68.083 128.390 79.338
CL1 CBC C CH3 0.000 66.748 129.956 78.658
CL1 HBC3 H H 0.000 66.544 130.973 78.881
CL1 HBC2 H H 0.000 67.042 129.875 77.641
CL1 HBC1 H H 0.000 65.868 129.383 78.812
CL1 C2C C CR5 0.000 69.756 131.098 80.250
CL1 CMC C CH3 0.000 69.263 131.521 81.612
CL1 HMC3 H H 0.000 69.989 131.276 82.343
CL1 HMC2 H H 0.000 69.096 132.567 81.619
CL1 HMC1 H H 0.000 68.357 131.018 81.832
CL1 C1C C CR5 0.000 70.972 131.582 79.612
CL1 CHC C C1 0.000 71.903 132.500 80.188
CL1 HHC H H 0.000 71.674 132.871 81.173
CL1 NB N NR5 0.000 73.537 132.567 78.352
CL1 C4B C CR5 0.000 73.077 132.961 79.599
CL1 C3B C CR5 0.000 74.004 133.997 80.113
CL1 CAB C C1 0.000 74.035 134.977 81.249
CL1 HAB H H 0.000 74.614 135.877 81.124
CL1 CBB C C2 0.000 73.422 134.812 82.347
CL1 HBB2 H H 0.000 73.501 135.562 83.101
CL1 HBB1 H H 0.000 72.843 133.927 82.489
CL1 C2B C CR5 0.000 74.993 134.121 79.191
CL1 CMB C CH3 0.000 76.165 135.065 79.200
CL1 HMB3 H H 0.000 77.065 134.511 79.134
CL1 HMB2 H H 0.000 76.094 135.723 78.374
CL1 HMB1 H H 0.000 76.160 135.625 80.099
CL1 C1B C CR5 0.000 74.701 133.205 78.103
CL1 CHB C C1 0.000 75.448 133.099 76.995
CL1 HHB H H 0.000 76.373 133.650 77.021
CL1 CHA C CR5 0.000 73.260 130.256 73.757
CL1 C1A C C 0.000 74.226 131.081 74.289
CL1 NA N NT 1.000 74.173 131.612 75.567
CL1 C4A C C 0.000 75.224 132.392 75.813
CL1 C3A C CH1 0.000 76.142 132.454 74.620
CL1 H3A H H 0.000 76.253 133.488 74.263
CL1 CMA C CH3 0.000 77.504 131.851 74.982
CL1 HMA3 H H 0.000 77.368 130.875 75.371
CL1 HMA2 H H 0.000 78.112 131.802 74.116
CL1 HMA1 H H 0.000 77.978 132.457 75.710
CL1 C2A C CH1 0.000 75.451 131.585 73.569
CL1 H2A H H 0.000 76.098 130.745 73.280
CL1 CAA C CH2 0.000 75.049 132.427 72.305
CL1 HAA1 H H 0.000 74.062 132.063 72.013
CL1 HAA2 H H 0.000 75.776 132.162 71.534
CL1 CBA C CH2 0.000 75.008 133.895 72.462
CL1 HBA1 H H 0.000 75.971 134.282 72.121
CL1 HBA2 H H 0.000 74.891 134.101 73.528
CL1 CGA C C 0.000 73.928 134.544 71.716
CL1 O1A O O -0.500 72.789 134.608 72.230
CL1 O2A O O2 -0.500 74.119 135.054 70.590
CL1 C1 C CH2 0.000 73.028 135.816 69.842
CL1 H11 H H 0.000 73.470 136.560 69.176
CL1 H12 H H 0.000 72.358 136.312 70.547
CL1 C2 C C1 0.000 72.239 134.795 69.017
CL1 H2 H H 0.000 71.185 134.754 69.236
CL1 C3 C C 0.000 72.651 133.940 68.062
CL1 C4 C CH3 0.000 74.104 133.887 67.566
CL1 H43 H H 0.000 74.382 134.828 67.160
CL1 H42 H H 0.000 74.753 133.653 68.373
CL1 H41 H H 0.000 74.203 133.143 66.815
CL1 C5 C CH2 0.000 71.735 132.948 67.319
CL1 H51 H H 0.000 72.320 132.037 67.178
CL1 H52 H H 0.000 71.522 133.396 66.346
CL1 C6 C CH2 0.000 70.419 132.608 68.026
CL1 H61 H H 0.000 69.835 131.979 67.350
CL1 H62 H H 0.000 69.887 133.546 68.199
CL1 C7 C CH2 0.000 70.617 131.890 69.338
CL1 H71 H H 0.000 71.556 132.235 69.776
CL1 H72 H H 0.000 70.684 130.819 69.133
CL1 C8 C CH1 0.000 69.463 132.155 70.320
CL1 H8 H H 0.000 69.152 133.206 70.235
CL1 C9 C CH3 0.000 69.900 131.877 71.753
CL1 H93 H H 0.000 70.199 130.865 71.841
CL1 H92 H H 0.000 70.713 132.508 72.003
CL1 H91 H H 0.000 69.092 132.065 72.411
CL1 C10 C CH2 0.000 68.305 131.263 69.936
CL1 H101 H H 0.000 68.397 130.397 70.594
CL1 H102 H H 0.000 68.520 130.962 68.909
CL1 C11 C CH2 0.000 66.894 131.816 70.018
CL1 H111 H H 0.000 66.796 132.798 69.550
CL1 H112 H H 0.000 66.516 131.863 71.042
CL1 C12 C CH2 0.000 66.082 130.778 69.215
CL1 H121 H H 0.000 66.789 129.962 69.053
CL1 H122 H H 0.000 65.884 131.279 68.265
CL1 C13 C CH1 0.000 64.762 130.213 69.787
CL1 H13 H H 0.000 64.483 129.337 69.185
CL1 C14 C CH3 0.000 63.621 131.230 69.688
CL1 H143 H H 0.000 63.874 132.101 70.235
CL1 H142 H H 0.000 63.462 131.487 68.672
CL1 H141 H H 0.000 62.735 130.809 70.088
CL1 C15 C CH2 0.000 64.973 129.736 71.247
CL1 H151 H H 0.000 63.975 129.477 71.608
CL1 H152 H H 0.000 65.336 130.615 71.783
CL1 C16 C CH2 0.000 65.922 128.565 71.486
CL1 H161 H H 0.000 66.129 128.550 72.558
CL1 H162 H H 0.000 66.840 128.797 70.943
CL1 C17 C CH2 0.000 65.405 127.211 71.051
CL1 H171 H H 0.000 65.917 126.944 70.124
CL1 H172 H H 0.000 64.335 127.312 70.858
CL1 C18 C CH1 0.000 65.636 126.115 72.098
CL1 H18 H H 0.000 66.548 126.358 72.661
CL1 C20 C CH3 0.000 65.840 124.785 71.406
CL1 H203 H H 0.000 64.980 124.551 70.835
CL1 H202 H H 0.000 66.683 124.847 70.769
CL1 H201 H H 0.000 65.999 124.033 72.133
CL1 C19 C CH3 0.000 64.480 126.014 73.076
CL1 H193 H H 0.000 64.365 126.937 73.581
CL1 H192 H H 0.000 63.591 125.787 72.548
CL1 H191 H H 0.000 64.680 125.248 73.779
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
CL1 O1D n/a CGD START
CL1 CGD O1D CBD .
CL1 O2D CGD CED .
CL1 CED O2D HED1 .
CL1 HED3 CED . .
CL1 HED2 CED . .
CL1 HED1 CED . .
CL1 CBD CGD CHA .
CL1 HBD CBD . .
CL1 CAD CBD C3D .
CL1 OBD CAD . .
CL1 C3D CAD C4D .
CL1 C2D C3D C1D .
CL1 CMD C2D HMD1 .
CL1 HMD3 CMD . .
CL1 HMD2 CMD . .
CL1 HMD1 CMD . .
CL1 C1D C2D CHD .
CL1 CHD C1D HHD .
CL1 HHD CHD . .
CL1 C4D C3D ND .
CL1 ND C4D MG .
CL1 MG ND NB .
CL1 NC MG C4C .
CL1 C4C NC C3C .
CL1 C3C C4C C2C .
CL1 CAC C3C CBC .
CL1 HAC1 CAC . .
CL1 HAC2 CAC . .
CL1 CBC CAC HBC1 .
CL1 HBC3 CBC . .
CL1 HBC2 CBC . .
CL1 HBC1 CBC . .
CL1 C2C C3C C1C .
CL1 CMC C2C HMC1 .
CL1 HMC3 CMC . .
CL1 HMC2 CMC . .
CL1 HMC1 CMC . .
CL1 C1C C2C CHC .
CL1 CHC C1C HHC .
CL1 HHC CHC . .
CL1 NB MG C4B .
CL1 C4B NB C3B .
CL1 C3B C4B C2B .
CL1 CAB C3B CBB .
CL1 HAB CAB . .
CL1 CBB CAB HBB1 .
CL1 HBB2 CBB . .
CL1 HBB1 CBB . .
CL1 C2B C3B C1B .
CL1 CMB C2B HMB1 .
CL1 HMB3 CMB . .
CL1 HMB2 CMB . .
CL1 HMB1 CMB . .
CL1 C1B C2B CHB .
CL1 CHB C1B HHB .
CL1 HHB CHB . .
CL1 CHA CBD C1A .
CL1 C1A CHA NA .
CL1 NA C1A C4A .
CL1 C4A NA C3A .
CL1 C3A C4A C2A .
CL1 H3A C3A . .
CL1 CMA C3A HMA1 .
CL1 HMA3 CMA . .
CL1 HMA2 CMA . .
CL1 HMA1 CMA . .
CL1 C2A C3A CAA .
CL1 H2A C2A . .
CL1 CAA C2A CBA .
CL1 HAA1 CAA . .
CL1 HAA2 CAA . .
CL1 CBA CAA CGA .
CL1 HBA1 CBA . .
CL1 HBA2 CBA . .
CL1 CGA CBA O2A .
CL1 O1A CGA . .
CL1 O2A CGA C1 .
CL1 C1 O2A C2 .
CL1 H11 C1 . .
CL1 H12 C1 . .
CL1 C2 C1 C3 .
CL1 H2 C2 . .
CL1 C3 C2 C5 .
CL1 C4 C3 H41 .
CL1 H43 C4 . .
CL1 H42 C4 . .
CL1 H41 C4 . .
CL1 C5 C3 C6 .
CL1 H51 C5 . .
CL1 H52 C5 . .
CL1 C6 C5 C7 .
CL1 H61 C6 . .
CL1 H62 C6 . .
CL1 C7 C6 C8 .
CL1 H71 C7 . .
CL1 H72 C7 . .
CL1 C8 C7 C10 .
CL1 H8 C8 . .
CL1 C9 C8 H91 .
CL1 H93 C9 . .
CL1 H92 C9 . .
CL1 H91 C9 . .
CL1 C10 C8 C11 .
CL1 H101 C10 . .
CL1 H102 C10 . .
CL1 C11 C10 C12 .
CL1 H111 C11 . .
CL1 H112 C11 . .
CL1 C12 C11 C13 .
CL1 H121 C12 . .
CL1 H122 C12 . .
CL1 C13 C12 C15 .
CL1 H13 C13 . .
CL1 C14 C13 H141 .
CL1 H143 C14 . .
CL1 H142 C14 . .
CL1 H141 C14 . .
CL1 C15 C13 C16 .
CL1 H151 C15 . .
CL1 H152 C15 . .
CL1 C16 C15 C17 .
CL1 H161 C16 . .
CL1 H162 C16 . .
CL1 C17 C16 C18 .
CL1 H171 C17 . .
CL1 H172 C17 . .
CL1 C18 C17 C19 .
CL1 H18 C18 . .
CL1 C20 C18 H201 .
CL1 H203 C20 . .
CL1 H202 C20 . .
CL1 H201 C20 . .
CL1 C19 C18 H191 .
CL1 H193 C19 . .
CL1 H192 C19 . .
CL1 H191 C19 . END
CL1 MG NA . ADD
CL1 CHA C4D . ADD
CL1 CHB C4A . ADD
CL1 CHC C4B . ADD
CL1 CHD C4C . ADD
CL1 C1A C2A . ADD
CL1 NB C1B . ADD
CL1 NC C1C . ADD
CL1 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
CL1 MG NA single 2.045 0.020
CL1 NB MG single 2.035 0.020
CL1 NC MG single 2.045 0.020
CL1 MG ND single 2.045 0.020
CL1 C1A CHA single 1.490 0.020
CL1 CHA C4D double 1.490 0.020
CL1 CHA CBD single 1.480 0.020
CL1 CHB C4A double 1.340 0.020
CL1 CHB C1B single 1.483 0.020
CL1 HHB CHB single 1.077 0.020
CL1 CHC C4B single 1.483 0.020
CL1 CHC C1C double 1.483 0.020
CL1 HHC CHC single 1.077 0.020
CL1 CHD C4C single 1.483 0.020
CL1 CHD C1D double 1.483 0.020
CL1 HHD CHD single 1.077 0.020
CL1 NA C1A double 1.416 0.020
CL1 C4A NA single 1.416 0.020
CL1 C1A C2A single 1.500 0.020
CL1 C2A C3A single 1.524 0.020
CL1 CAA C2A single 1.524 0.020
CL1 H2A C2A single 1.099 0.020
CL1 C3A C4A single 1.500 0.020
CL1 CMA C3A single 1.524 0.020
CL1 H3A C3A single 1.099 0.020
CL1 HMA1 CMA single 1.059 0.020
CL1 HMA2 CMA single 1.059 0.020
CL1 HMA3 CMA single 1.059 0.020
CL1 CBA CAA single 1.524 0.020
CL1 HAA1 CAA single 1.092 0.020
CL1 HAA2 CAA single 1.092 0.020
CL1 CGA CBA single 1.510 0.020
CL1 HBA1 CBA single 1.092 0.020
CL1 HBA2 CBA single 1.092 0.020
CL1 O1A CGA deloc 1.220 0.020
CL1 O2A CGA deloc 1.454 0.020
CL1 C1 O2A single 1.426 0.020
CL1 NB C1B single 1.337 0.020
CL1 C4B NB single 1.337 0.020
CL1 C1B C2B double 1.490 0.020
CL1 C2B C3B single 1.490 0.020
CL1 CMB C2B single 1.506 0.020
CL1 C3B C4B double 1.490 0.020
CL1 CAB C3B single 1.483 0.020
CL1 HMB1 CMB single 1.059 0.020
CL1 HMB2 CMB single 1.059 0.020
CL1 HMB3 CMB single 1.059 0.020
CL1 CBB CAB double 1.320 0.020
CL1 HAB CAB single 1.077 0.020
CL1 HBB1 CBB single 1.077 0.020
CL1 HBB2 CBB single 1.077 0.020
CL1 NC C1C single 1.455 0.020
CL1 C4C NC double 1.455 0.020
CL1 C1C C2C single 1.490 0.020
CL1 C2C C3C double 1.490 0.020
CL1 CMC C2C single 1.506 0.020
CL1 C3C C4C single 1.490 0.020
CL1 CAC C3C single 1.510 0.020
CL1 HMC1 CMC single 1.059 0.020
CL1 HMC2 CMC single 1.059 0.020
CL1 HMC3 CMC single 1.059 0.020
CL1 CBC CAC single 1.513 0.020
CL1 HAC1 CAC single 1.092 0.020
CL1 HAC2 CAC single 1.092 0.020
CL1 HBC1 CBC single 1.059 0.020
CL1 HBC2 CBC single 1.059 0.020
CL1 HBC3 CBC single 1.059 0.020
CL1 ND C1D single 1.455 0.020
CL1 ND C4D single 1.405 0.020
CL1 C1D C2D single 1.490 0.020
CL1 C2D C3D double 1.490 0.020
CL1 CMD C2D single 1.506 0.020
CL1 C4D C3D single 1.390 0.020
CL1 C3D CAD single 1.490 0.020
CL1 HMD1 CMD single 1.059 0.020
CL1 HMD2 CMD single 1.059 0.020
CL1 HMD3 CMD single 1.059 0.020
CL1 OBD CAD double 1.285 0.020
CL1 CAD CBD single 1.480 0.020
CL1 CBD CGD single 1.500 0.020
CL1 HBD CBD single 1.099 0.020
CL1 CGD O1D deloc 1.220 0.020
CL1 O2D CGD deloc 1.454 0.020
CL1 CED O2D single 1.426 0.020
CL1 HED1 CED single 1.059 0.020
CL1 HED2 CED single 1.059 0.020
CL1 HED3 CED single 1.059 0.020
CL1 C2 C1 single 1.510 0.020
CL1 H11 C1 single 1.092 0.020
CL1 H12 C1 single 1.092 0.020
CL1 C3 C2 double 1.340 0.020
CL1 H2 C2 single 1.077 0.020
CL1 C4 C3 single 1.500 0.020
CL1 C5 C3 single 1.510 0.020
CL1 H41 C4 single 1.059 0.020
CL1 H42 C4 single 1.059 0.020
CL1 H43 C4 single 1.059 0.020
CL1 C6 C5 single 1.524 0.020
CL1 H51 C5 single 1.092 0.020
CL1 H52 C5 single 1.092 0.020
CL1 C7 C6 single 1.524 0.020
CL1 H61 C6 single 1.092 0.020
CL1 H62 C6 single 1.092 0.020
CL1 C8 C7 single 1.524 0.020
CL1 H71 C7 single 1.092 0.020
CL1 H72 C7 single 1.092 0.020
CL1 C9 C8 single 1.524 0.020
CL1 C10 C8 single 1.524 0.020
CL1 H8 C8 single 1.099 0.020
CL1 H91 C9 single 1.059 0.020
CL1 H92 C9 single 1.059 0.020
CL1 H93 C9 single 1.059 0.020
CL1 C11 C10 single 1.524 0.020
CL1 H101 C10 single 1.092 0.020
CL1 H102 C10 single 1.092 0.020
CL1 C12 C11 single 1.524 0.020
CL1 H111 C11 single 1.092 0.020
CL1 H112 C11 single 1.092 0.020
CL1 C13 C12 single 1.524 0.020
CL1 H121 C12 single 1.092 0.020
CL1 H122 C12 single 1.092 0.020
CL1 C14 C13 single 1.524 0.020
CL1 C15 C13 single 1.524 0.020
CL1 H13 C13 single 1.099 0.020
CL1 H141 C14 single 1.059 0.020
CL1 H142 C14 single 1.059 0.020
CL1 H143 C14 single 1.059 0.020
CL1 C16 C15 single 1.524 0.020
CL1 H151 C15 single 1.092 0.020
CL1 H152 C15 single 1.092 0.020
CL1 C17 C16 single 1.524 0.020
CL1 H161 C16 single 1.092 0.020
CL1 H162 C16 single 1.092 0.020
CL1 C18 C17 single 1.524 0.020
CL1 H171 C17 single 1.092 0.020
CL1 H172 C17 single 1.092 0.020
CL1 C19 C18 single 1.524 0.020
CL1 C20 C18 single 1.524 0.020
CL1 H18 C18 single 1.099 0.020
CL1 H191 C19 single 1.059 0.020
CL1 H192 C19 single 1.059 0.020
CL1 H193 C19 single 1.059 0.020
CL1 H201 C20 single 1.059 0.020
CL1 H202 C20 single 1.059 0.020
CL1 H203 C20 single 1.059 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
CL1 O1D CGD O2D 119.000 3.000
CL1 O1D CGD CBD 120.500 3.000
CL1 O2D CGD CBD 120.000 3.000
CL1 CGD O2D CED 120.000 3.000
CL1 O2D CED HED3 109.470 3.000
CL1 O2D CED HED2 109.470 3.000
CL1 O2D CED HED1 109.470 3.000
CL1 HED3 CED HED2 109.470 3.000
CL1 HED3 CED HED1 109.470 3.000
CL1 HED2 CED HED1 109.470 3.000
CL1 CGD CBD HBD 108.810 3.000
CL1 CGD CBD CAD 109.500 3.000
CL1 CGD CBD CHA 109.500 3.000
CL1 HBD CBD CAD 109.470 3.000
CL1 HBD CBD CHA 109.470 3.000
CL1 CAD CBD CHA 109.500 3.000
CL1 CBD CAD OBD 108.000 3.000
CL1 CBD CAD C3D 108.000 3.000
CL1 OBD CAD C3D 108.000 3.000
CL1 CAD C3D C2D 108.000 3.000
CL1 CAD C3D C4D 108.000 3.000
CL1 C2D C3D C4D 108.000 3.000
CL1 C3D C2D CMD 108.000 3.000
CL1 C3D C2D C1D 108.000 3.000
CL1 CMD C2D C1D 126.000 3.000
CL1 C2D CMD HMD3 109.470 3.000
CL1 C2D CMD HMD2 109.470 3.000
CL1 C2D CMD HMD1 109.470 3.000
CL1 HMD3 CMD HMD2 109.470 3.000
CL1 HMD3 CMD HMD1 109.470 3.000
CL1 HMD2 CMD HMD1 109.470 3.000
CL1 C2D C1D CHD 117.000 3.000
CL1 C2D C1D ND 108.000 3.000
CL1 CHD C1D ND 108.000 3.000
CL1 C1D CHD HHD 120.000 3.000
CL1 C1D CHD C4C 120.000 3.000
CL1 HHD CHD C4C 120.000 3.000
CL1 C3D C4D ND 108.000 3.000
CL1 C3D C4D CHA 108.000 3.000
CL1 ND C4D CHA 108.000 3.000
CL1 C4D ND MG 109.500 3.000
CL1 C4D ND C1D 109.500 3.000
CL1 MG ND C1D 109.500 3.000
CL1 ND MG NC 90.000 3.000
CL1 ND MG NB 180.000 3.000
CL1 ND MG NA 90.000 3.000
CL1 NC MG NB 90.000 3.000
CL1 NC MG NA 180.000 3.000
CL1 NB MG NA 90.000 3.000
CL1 MG NC C4C 109.500 3.000
CL1 MG NC C1C 109.500 3.000
CL1 C4C NC C1C 109.500 3.000
CL1 NC C4C C3C 108.000 3.000
CL1 NC C4C CHD 108.000 3.000
CL1 C3C C4C CHD 117.000 3.000
CL1 C4C C3C CAC 126.000 3.000
CL1 C4C C3C C2C 108.000 3.000
CL1 CAC C3C C2C 126.000 3.000
CL1 C3C CAC HAC1 109.470 3.000
CL1 C3C CAC HAC2 109.470 3.000
CL1 C3C CAC CBC 109.470 3.000
CL1 HAC1 CAC HAC2 107.900 3.000
CL1 HAC1 CAC CBC 109.470 3.000
CL1 HAC2 CAC CBC 109.470 3.000
CL1 CAC CBC HBC3 109.470 3.000
CL1 CAC CBC HBC2 109.470 3.000
CL1 CAC CBC HBC1 109.470 3.000
CL1 HBC3 CBC HBC2 109.470 3.000
CL1 HBC3 CBC HBC1 109.470 3.000
CL1 HBC2 CBC HBC1 109.470 3.000
CL1 C3C C2C CMC 126.000 3.000
CL1 C3C C2C C1C 108.000 3.000
CL1 CMC C2C C1C 126.000 3.000
CL1 C2C CMC HMC3 109.470 3.000
CL1 C2C CMC HMC2 109.470 3.000
CL1 C2C CMC HMC1 109.470 3.000
CL1 HMC3 CMC HMC2 109.470 3.000
CL1 HMC3 CMC HMC1 109.470 3.000
CL1 HMC2 CMC HMC1 109.470 3.000
CL1 C2C C1C CHC 117.000 3.000
CL1 C2C C1C NC 108.000 3.000
CL1 CHC C1C NC 108.000 3.000
CL1 C1C CHC HHC 120.000 3.000
CL1 C1C CHC C4B 120.000 3.000
CL1 HHC CHC C4B 120.000 3.000
CL1 MG NB C4B 126.000 3.000
CL1 MG NB C1B 126.000 3.000
CL1 C4B NB C1B 108.000 3.000
CL1 NB C4B C3B 108.000 3.000
CL1 NB C4B CHC 108.000 3.000
CL1 C3B C4B CHC 117.000 3.000
CL1 C4B C3B CAB 117.000 3.000
CL1 C4B C3B C2B 108.000 3.000
CL1 CAB C3B C2B 117.000 3.000
CL1 C3B CAB HAB 120.000 3.000
CL1 C3B CAB CBB 120.000 3.000
CL1 HAB CAB CBB 120.000 3.000
CL1 CAB CBB HBB2 120.000 3.000
CL1 CAB CBB HBB1 120.000 3.000
CL1 HBB2 CBB HBB1 120.000 3.000
CL1 C3B C2B CMB 126.000 3.000
CL1 C3B C2B C1B 108.000 3.000
CL1 CMB C2B C1B 126.000 3.000
CL1 C2B CMB HMB3 109.470 3.000
CL1 C2B CMB HMB2 109.470 3.000
CL1 C2B CMB HMB1 109.470 3.000
CL1 HMB3 CMB HMB2 109.470 3.000
CL1 HMB3 CMB HMB1 109.470 3.000
CL1 HMB2 CMB HMB1 109.470 3.000
CL1 C2B C1B CHB 117.000 3.000
CL1 C2B C1B NB 108.000 3.000
CL1 CHB C1B NB 108.000 3.000
CL1 C1B CHB HHB 120.000 3.000
CL1 C1B CHB C4A 120.000 3.000
CL1 HHB CHB C4A 120.000 3.000
CL1 CBD CHA C1A 108.000 3.000
CL1 CBD CHA C4D 108.000 3.000
CL1 C1A CHA C4D 108.000 3.000
CL1 CHA C1A NA 120.000 3.000
CL1 CHA C1A C2A 120.000 3.000
CL1 NA C1A C2A 120.000 3.000
CL1 C1A NA C4A 109.470 3.000
CL1 C1A NA MG 109.500 3.000
CL1 C4A NA MG 109.500 3.000
CL1 NA C4A C3A 120.000 3.000
CL1 NA C4A CHB 120.000 3.000
CL1 C3A C4A CHB 120.000 3.000
CL1 C4A C3A H3A 108.810 3.000
CL1 C4A C3A CMA 109.470 3.000
CL1 C4A C3A C2A 109.470 3.000
CL1 H3A C3A CMA 108.340 3.000
CL1 H3A C3A C2A 108.340 3.000
CL1 CMA C3A C2A 111.000 3.000
CL1 C3A CMA HMA3 109.470 3.000
CL1 C3A CMA HMA2 109.470 3.000
CL1 C3A CMA HMA1 109.470 3.000
CL1 HMA3 CMA HMA2 109.470 3.000
CL1 HMA3 CMA HMA1 109.470 3.000
CL1 HMA2 CMA HMA1 109.470 3.000
CL1 C3A C2A H2A 108.340 3.000
CL1 C3A C2A CAA 111.000 3.000
CL1 C3A C2A C1A 109.470 3.000
CL1 H2A C2A CAA 108.340 3.000
CL1 H2A C2A C1A 108.810 3.000
CL1 CAA C2A C1A 109.470 3.000
CL1 C2A CAA HAA1 109.470 3.000
CL1 C2A CAA HAA2 109.470 3.000
CL1 C2A CAA CBA 111.000 3.000
CL1 HAA1 CAA HAA2 107.900 3.000
CL1 HAA1 CAA CBA 109.470 3.000
CL1 HAA2 CAA CBA 109.470 3.000
CL1 CAA CBA HBA1 109.470 3.000
CL1 CAA CBA HBA2 109.470 3.000
CL1 CAA CBA CGA 109.470 3.000
CL1 HBA1 CBA HBA2 107.900 3.000
CL1 HBA1 CBA CGA 109.470 3.000
CL1 HBA2 CBA CGA 109.470 3.000
CL1 CBA CGA O1A 120.500 3.000
CL1 CBA CGA O2A 120.000 3.000
CL1 O1A CGA O2A 119.000 3.000
CL1 CGA O2A C1 120.000 3.000
CL1 O2A C1 H11 109.470 3.000
CL1 O2A C1 H12 109.470 3.000
CL1 O2A C1 C2 109.500 3.000
CL1 H11 C1 H12 107.900 3.000
CL1 H11 C1 C2 109.470 3.000
CL1 H12 C1 C2 109.470 3.000
CL1 C1 C2 H2 120.000 3.000
CL1 C1 C2 C3 120.500 3.000
CL1 H2 C2 C3 120.000 3.000
CL1 C2 C3 C4 120.000 3.000
CL1 C2 C3 C5 120.000 3.000
CL1 C4 C3 C5 120.000 3.000
CL1 C3 C4 H43 109.470 3.000
CL1 C3 C4 H42 109.470 3.000
CL1 C3 C4 H41 109.470 3.000
CL1 H43 C4 H42 109.470 3.000
CL1 H43 C4 H41 109.470 3.000
CL1 H42 C4 H41 109.470 3.000
CL1 C3 C5 H51 109.470 3.000
CL1 C3 C5 H52 109.470 3.000
CL1 C3 C5 C6 109.470 3.000
CL1 H51 C5 H52 107.900 3.000
CL1 H51 C5 C6 109.470 3.000
CL1 H52 C5 C6 109.470 3.000
CL1 C5 C6 H61 109.470 3.000
CL1 C5 C6 H62 109.470 3.000
CL1 C5 C6 C7 111.000 3.000
CL1 H61 C6 H62 107.900 3.000
CL1 H61 C6 C7 109.470 3.000
CL1 H62 C6 C7 109.470 3.000
CL1 C6 C7 H71 109.470 3.000
CL1 C6 C7 H72 109.470 3.000
CL1 C6 C7 C8 111.000 3.000
CL1 H71 C7 H72 107.900 3.000
CL1 H71 C7 C8 109.470 3.000
CL1 H72 C7 C8 109.470 3.000
CL1 C7 C8 H8 108.340 3.000
CL1 C7 C8 C9 111.000 3.000
CL1 C7 C8 C10 109.470 3.000
CL1 H8 C8 C9 108.340 3.000
CL1 H8 C8 C10 108.340 3.000
CL1 C9 C8 C10 111.000 3.000
CL1 C8 C9 H93 109.470 3.000
CL1 C8 C9 H92 109.470 3.000
CL1 C8 C9 H91 109.470 3.000
CL1 H93 C9 H92 109.470 3.000
CL1 H93 C9 H91 109.470 3.000
CL1 H92 C9 H91 109.470 3.000
CL1 C8 C10 H101 109.470 3.000
CL1 C8 C10 H102 109.470 3.000
CL1 C8 C10 C11 111.000 3.000
CL1 H101 C10 H102 107.900 3.000
CL1 H101 C10 C11 109.470 3.000
CL1 H102 C10 C11 109.470 3.000
CL1 C10 C11 H111 109.470 3.000
CL1 C10 C11 H112 109.470 3.000
CL1 C10 C11 C12 111.000 3.000
CL1 H111 C11 H112 107.900 3.000
CL1 H111 C11 C12 109.470 3.000
CL1 H112 C11 C12 109.470 3.000
CL1 C11 C12 H121 109.470 3.000
CL1 C11 C12 H122 109.470 3.000
CL1 C11 C12 C13 111.000 3.000
CL1 H121 C12 H122 107.900 3.000
CL1 H121 C12 C13 109.470 3.000
CL1 H122 C12 C13 109.470 3.000
CL1 C12 C13 H13 108.340 3.000
CL1 C12 C13 C14 111.000 3.000
CL1 C12 C13 C15 109.470 3.000
CL1 H13 C13 C14 108.340 3.000
CL1 H13 C13 C15 108.340 3.000
CL1 C14 C13 C15 111.000 3.000
CL1 C13 C14 H143 109.470 3.000
CL1 C13 C14 H142 109.470 3.000
CL1 C13 C14 H141 109.470 3.000
CL1 H143 C14 H142 109.470 3.000
CL1 H143 C14 H141 109.470 3.000
CL1 H142 C14 H141 109.470 3.000
CL1 C13 C15 H151 109.470 3.000
CL1 C13 C15 H152 109.470 3.000
CL1 C13 C15 C16 111.000 3.000
CL1 H151 C15 H152 107.900 3.000
CL1 H151 C15 C16 109.470 3.000
CL1 H152 C15 C16 109.470 3.000
CL1 C15 C16 H161 109.470 3.000
CL1 C15 C16 H162 109.470 3.000
CL1 C15 C16 C17 111.000 3.000
CL1 H161 C16 H162 107.900 3.000
CL1 H161 C16 C17 109.470 3.000
CL1 H162 C16 C17 109.470 3.000
CL1 C16 C17 H171 109.470 3.000
CL1 C16 C17 H172 109.470 3.000
CL1 C16 C17 C18 111.000 3.000
CL1 H171 C17 H172 107.900 3.000
CL1 H171 C17 C18 109.470 3.000
CL1 H172 C17 C18 109.470 3.000
CL1 C17 C18 H18 108.340 3.000
CL1 C17 C18 C20 111.000 3.000
CL1 C17 C18 C19 111.000 3.000
CL1 H18 C18 C20 108.340 3.000
CL1 H18 C18 C19 108.340 3.000
CL1 C20 C18 C19 111.000 3.000
CL1 C18 C20 H203 109.470 3.000
CL1 C18 C20 H202 109.470 3.000
CL1 C18 C20 H201 109.470 3.000
CL1 H203 C20 H202 109.470 3.000
CL1 H203 C20 H201 109.470 3.000
CL1 H202 C20 H201 109.470 3.000
CL1 C18 C19 H193 109.470 3.000
CL1 C18 C19 H192 109.470 3.000
CL1 C18 C19 H191 109.470 3.000
CL1 H193 C19 H192 109.470 3.000
CL1 H193 C19 H191 109.470 3.000
CL1 H192 C19 H191 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
CL1 var_1 O1D CGD O2D CED 25.137 20.000 1
CL1 var_2 CGD O2D CED HED1 179.940 20.000 1
CL1 var_3 O1D CGD CBD CHA 40.762 20.000 3
CL1 CONST_1 CGD CBD CAD C3D 0.000 0.000 0
CL1 CONST_2 CBD CAD C3D C4D 2.961 0.000 0
CL1 CONST_3 CAD C3D C2D C1D 176.062 0.000 0
CL1 var_4 C3D C2D CMD HMD1 -0.583 20.000 1
CL1 CONST_4 C3D C2D C1D CHD 180.000 0.000 0
CL1 var_5 C2D C1D CHD C4C -175.981 20.000 1
CL1 var_6 C1D CHD C4C NC -0.423 20.000 1
CL1 CONST_5 CAD C3D C4D ND -178.305 0.000 0
CL1 CONST_6 C3D C4D ND MG 0.000 0.000 0
CL1 CONST_7 C4D ND C1D C2D -1.238 0.000 0
CL1 var_7 C4D ND MG NB 98.677 20.000 1
CL1 var_8 ND MG NA C1A -15.738 20.000 1
CL1 var_9 ND MG NC C4C 18.890 20.000 1
CL1 CONST_8 MG NC C1C C2C 0.000 0.000 0
CL1 CONST_9 MG NC C4C C3C 0.000 0.000 0
CL1 CONST_10 NC C4C C3C C2C 0.000 0.000 0
CL1 var_10 C4C C3C CAC CBC -70.269 20.000 2
CL1 var_11 C3C CAC CBC HBC1 179.958 20.000 3
CL1 CONST_11 C4C C3C C2C C1C 0.000 0.000 0
CL1 var_12 C3C C2C CMC HMC1 2.228 20.000 1
CL1 CONST_12 C3C C2C C1C CHC 180.000 0.000 0
CL1 var_13 C2C C1C CHC C4B 179.214 20.000 1
CL1 var_14 C1C CHC C4B NB -1.396 20.000 1
CL1 var_15 ND MG NB C4B 90.692 20.000 1
CL1 CONST_13 MG NB C1B C2B -174.240 0.000 0
CL1 CONST_14 MG NB C4B C3B 174.180 0.000 0
CL1 CONST_15 NB C4B C3B C2B 0.000 0.000 0
CL1 var_16 C4B C3B CAB CBB 26.918 20.000 1
CL1 CONST_16 C3B CAB CBB HBB1 -0.024 0.000 0
CL1 CONST_17 C4B C3B C2B C1B 0.000 0.000 0
CL1 var_17 C3B C2B CMB HMB1 3.383 20.000 1
CL1 CONST_18 C3B C2B C1B CHB 180.000 0.000 0
CL1 var_18 C2B C1B CHB C4A -171.823 20.000 1
CL1 var_19 C1B CHB C4A NA -2.042 20.000 1
CL1 var_20 CGD CBD CHA C1A 65.162 20.000 1
CL1 CONST_19 CBD CHA C4D C3D -7.682 0.000 0
CL1 var_21 CBD CHA C1A NA -172.318 20.000 1
CL1 var_22 CHA C1A C2A C3A 179.439 20.000 3
CL1 var_23 CHA C1A NA C4A -178.925 20.000 1
CL1 var_24 C1A NA C4A C3A 0.095 20.000 1
CL1 var_25 NA C4A C3A C2A 1.069 20.000 3
CL1 var_26 C4A C3A CMA HMA1 -65.944 20.000 3
CL1 var_27 C4A C3A C2A CAA 117.281 20.000 3
CL1 var_28 C3A C2A CAA CBA -17.590 20.000 3
CL1 var_29 C2A CAA CBA CGA -143.164 20.000 3
CL1 var_30 CAA CBA CGA O2A -96.751 20.000 3
CL1 var_31 CBA CGA O2A C1 -175.779 20.000 1
CL1 var_32 CGA O2A C1 C2 -88.137 20.000 1
CL1 var_33 O2A C1 C2 C3 -58.283 20.000 1
CL1 CONST_20 C1 C2 C3 C5 179.313 0.000 0
CL1 var_34 C2 C3 C4 H41 179.969 20.000 1
CL1 var_35 C2 C3 C5 C6 -20.685 20.000 3
CL1 var_36 C3 C5 C6 C7 -64.213 20.000 3
CL1 var_37 C5 C6 C7 C8 152.101 20.000 3
CL1 var_38 C6 C7 C8 C10 79.728 20.000 3
CL1 var_39 C7 C8 C9 H91 -179.983 20.000 3
CL1 var_40 C7 C8 C10 C11 -140.763 20.000 3
CL1 var_41 C8 C10 C11 C12 165.629 20.000 3
CL1 var_42 C10 C11 C12 C13 132.683 20.000 3
CL1 var_43 C11 C12 C13 C15 -49.411 20.000 3
CL1 var_44 C12 C13 C14 H141 179.950 20.000 3
CL1 var_45 C12 C13 C15 C16 -64.733 20.000 3
CL1 var_46 C13 C15 C16 C17 -72.289 20.000 3
CL1 var_47 C15 C16 C17 C18 -134.358 20.000 3
CL1 var_48 C16 C17 C18 C19 89.224 20.000 3
CL1 var_49 C17 C18 C20 H201 179.998 20.000 3
CL1 var_50 C17 C18 C19 H191 179.988 20.000 3
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
CL1 chir_01 NA MG C1A C4A positiv
CL1 chir_02 C2A C1A C3A CAA positiv
CL1 chir_03 C3A C2A C4A CMA negativ
CL1 chir_04 NC MG C1C C4C positiv
CL1 chir_05 ND MG C1D C4D positiv
CL1 chir_06 CBD CHA CAD CGD positiv
CL1 chir_07 C8 C7 C9 C10 positiv
CL1 chir_08 C13 C12 C14 C15 positiv
CL1 chir_09 C18 C17 C19 C20 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
CL1 plan-1 CHA 0.020
CL1 plan-1 C1A 0.020
CL1 plan-1 C4D 0.020
CL1 plan-1 CBD 0.020
CL1 plan-1 CAD 0.020
CL1 plan-1 ND 0.020
CL1 plan-1 C3D 0.020
CL1 plan-1 OBD 0.020
CL1 plan-1 C1D 0.020
CL1 plan-1 C2D 0.020
CL1 plan-1 CHD 0.020
CL1 plan-1 CMD 0.020
CL1 plan-1 HHD 0.020
CL1 plan-2 CHB 0.020
CL1 plan-2 C4A 0.020
CL1 plan-2 C1B 0.020
CL1 plan-2 HHB 0.020
CL1 plan-3 CHC 0.020
CL1 plan-3 C4B 0.020
CL1 plan-3 C1C 0.020
CL1 plan-3 HHC 0.020
CL1 plan-4 CHD 0.020
CL1 plan-4 C4C 0.020
CL1 plan-4 C1D 0.020
CL1 plan-4 HHD 0.020
CL1 plan-5 C1A 0.020
CL1 plan-5 CHA 0.020
CL1 plan-5 NA 0.020
CL1 plan-5 C2A 0.020
CL1 plan-6 C4A 0.020
CL1 plan-6 CHB 0.020
CL1 plan-6 NA 0.020
CL1 plan-6 C3A 0.020
CL1 plan-6 HHB 0.020
CL1 plan-7 CGA 0.020
CL1 plan-7 CBA 0.020
CL1 plan-7 O1A 0.020
CL1 plan-7 O2A 0.020
CL1 plan-8 NB 0.020
CL1 plan-8 MG 0.020
CL1 plan-8 C1B 0.020
CL1 plan-8 C4B 0.020
CL1 plan-8 C2B 0.020
CL1 plan-8 C3B 0.020
CL1 plan-8 CHB 0.020
CL1 plan-8 CMB 0.020
CL1 plan-8 CAB 0.020
CL1 plan-8 CHC 0.020
CL1 plan-8 HHB 0.020
CL1 plan-8 HAB 0.020
CL1 plan-8 HHC 0.020
CL1 plan-9 CAB 0.020
CL1 plan-9 C3B 0.020
CL1 plan-9 CBB 0.020
CL1 plan-9 HAB 0.020
CL1 plan-9 HBB1 0.020
CL1 plan-9 HBB2 0.020
CL1 plan-10 C1C 0.020
CL1 plan-10 CHC 0.020
CL1 plan-10 NC 0.020
CL1 plan-10 C2C 0.020
CL1 plan-10 C3C 0.020
CL1 plan-10 C4C 0.020
CL1 plan-10 CMC 0.020
CL1 plan-10 CAC 0.020
CL1 plan-10 CHD 0.020
CL1 plan-10 HHC 0.020
CL1 plan-10 HHD 0.020
CL1 plan-11 CGD 0.020
CL1 plan-11 CBD 0.020
CL1 plan-11 O1D 0.020
CL1 plan-11 O2D 0.020
CL1 plan-12 C2 0.020
CL1 plan-12 C1 0.020
CL1 plan-12 C3 0.020
CL1 plan-12 H2 0.020
CL1 plan-12 C4 0.020
CL1 plan-12 C5 0.020
# ------------------------------------------------------
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