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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
CL7 CL7 'CHLOROPHYLL D ' non-polymer 135 65 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CL7
#
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
CL7 OBD O O 0.000 -5.427 5.290 1.978
CL7 CAD C CR5 0.000 -5.346 4.160 1.538
CL7 CBD C CH1 0.000 -4.292 3.657 0.550
CL7 HBD H H 0.000 -3.294 3.700 1.008
CL7 CGD C C 0.000 -4.322 4.487 -0.707
CL7 O1D O O -0.500 -4.622 3.957 -1.800
CL7 O2D O O2 -0.500 -4.047 5.706 -0.658
CL7 CED C CH3 0.000 -4.075 6.533 -1.903
CL7 HED3 H H 0.000 -5.052 6.531 -2.327
CL7 HED2 H H 0.000 -3.802 7.539 -1.686
CL7 HED1 H H 0.000 -3.392 6.143 -2.621
CL7 C3D C CR55 0.000 -6.208 3.086 1.851
CL7 C4D C CR55 0.000 -5.907 2.113 0.927
CL7 CHA C CR5 0.000 -4.655 2.237 0.238
CL7 C2D C CR5 0.000 -7.150 2.457 2.724
CL7 CMD C CH3 0.000 -7.881 3.124 3.861
CL7 HMD3 H H 0.000 -8.024 4.149 3.636
CL7 HMD2 H H 0.000 -8.822 2.658 3.997
CL7 HMD1 H H 0.000 -7.311 3.034 4.749
CL7 C1D C CR5 0.000 -7.277 1.133 2.348
CL7 ND N NT 0.000 -6.780 1.091 1.083
CL7 CHD C C1 0.000 -7.399 -0.065 3.117
CL7 HHD H H 0.000 -7.750 0.052 4.128
CL7 C4C C CR5 0.000 -7.116 -1.369 2.710
CL7 NC N NT 0.000 -6.853 -1.725 1.392
CL7 MG MG MG 0.000 -6.420 -0.465 0.050
CL7 NA N NT 0.000 -4.821 0.091 -0.812
CL7 C1A C C 0.000 -4.089 1.211 -0.456
CL7 C3C C CR5 0.000 -7.242 -2.619 3.336
CL7 CAC C CH2 0.000 -7.131 -2.887 4.814
CL7 HAC1 H H 0.000 -7.688 -3.793 5.061
CL7 HAC2 H H 0.000 -7.547 -2.043 5.368
CL7 CBC C CH3 0.000 -5.660 -3.071 5.191
CL7 HBC3 H H 0.000 -5.118 -2.192 4.952
CL7 HBC2 H H 0.000 -5.579 -3.261 6.231
CL7 HBC1 H H 0.000 -5.254 -3.890 4.653
CL7 C2C C CR5 0.000 -7.485 -3.561 2.352
CL7 CMC C CH3 0.000 -7.652 -5.044 2.565
CL7 HMC3 H H 0.000 -8.064 -5.219 3.525
CL7 HMC2 H H 0.000 -8.301 -5.436 1.826
CL7 HMC1 H H 0.000 -6.708 -5.520 2.494
CL7 C1C C CR5 0.000 -7.548 -2.892 1.124
CL7 CHC C C1 0.000 -8.230 -3.090 -0.077
CL7 HHC H H 0.000 -8.839 -3.977 -0.125
CL7 C4B C CR5 0.000 -8.232 -2.289 -1.236
CL7 NB N NT 0.000 -7.345 -1.259 -1.406
CL7 C3B C CR5 0.000 -8.803 -2.385 -2.510
CL7 CAB C C1 0.000 -10.014 -3.016 -2.847
CL7 HAB H H 0.000 -10.603 -3.493 -2.082
CL7 OBB O O 0.000 -10.396 -3.023 -4.002
CL7 C2B C CR5 0.000 -7.875 -1.686 -3.434
CL7 CMB C CH3 0.000 -8.049 -1.536 -4.924
CL7 HMB3 H H 0.000 -9.082 -1.517 -5.159
CL7 HMB2 H H 0.000 -7.597 -0.633 -5.243
CL7 HMB1 H H 0.000 -7.590 -2.353 -5.417
CL7 C1B C CR5 0.000 -6.848 -1.210 -2.702
CL7 CHB C C1 0.000 -5.467 -0.777 -2.968
CL7 HHB H H 0.000 -5.165 -0.807 -4.001
CL7 C4A C C 0.000 -4.523 -0.347 -2.102
CL7 C3A C CH1 0.000 -3.092 0.054 -2.326
CL7 H3A H H 0.000 -2.429 -0.816 -2.221
CL7 CMA C CH3 0.000 -2.924 0.689 -3.708
CL7 HMA3 H H 0.000 -3.125 -0.033 -4.457
CL7 HMA2 H H 0.000 -3.599 1.499 -3.810
CL7 HMA1 H H 0.000 -1.931 1.042 -3.817
CL7 C2A C CH1 0.000 -2.799 1.097 -1.210
CL7 H2A H H 0.000 -2.526 2.065 -1.652
CL7 CAA C CH2 0.000 -1.685 0.596 -0.289
CL7 HAA1 H H 0.000 -1.912 -0.422 0.036
CL7 HAA2 H H 0.000 -1.614 1.248 0.584
CL7 CBA C CH2 0.000 -0.355 0.607 -1.046
CL7 HBA1 H H 0.000 -0.130 1.625 -1.371
CL7 HBA2 H H 0.000 -0.428 -0.045 -1.919
CL7 CGA C C 0.000 0.743 0.113 -0.139
CL7 O1A O O -0.500 0.479 -0.225 1.036
CL7 O2A O O2 -0.500 1.917 0.037 -0.563
CL7 C1 C CH2 0.000 3.008 -0.458 0.332
CL7 H11C H H 0.000 2.744 -1.468 0.654
CL7 H12C H H 0.000 3.051 0.201 1.202
CL7 C2 C C1 0.000 4.352 -0.481 -0.350
CL7 H2 H H 0.000 4.667 0.357 -0.948
CL7 C3 C C 0.000 5.137 -1.521 -0.215
CL7 C4 C CH3 0.000 4.755 -2.638 0.722
CL7 H43C H H 0.000 5.627 -3.149 1.039
CL7 H42C H H 0.000 4.256 -2.237 1.567
CL7 H41C H H 0.000 4.112 -3.316 0.222
CL7 C5 C CH2 0.000 6.422 -1.601 -0.997
CL7 H51C H H 0.000 6.335 -0.995 -1.901
CL7 H52C H H 0.000 6.615 -2.640 -1.273
CL7 C6 C CH2 0.000 7.575 -1.077 -0.139
CL7 H61C H H 0.000 7.659 -1.683 0.765
CL7 H62C H H 0.000 7.379 -0.039 0.137
CL7 C7 C CH2 0.000 8.881 -1.158 -0.933
CL7 H71C H H 0.000 8.795 -0.552 -1.837
CL7 H72C H H 0.000 9.074 -2.197 -1.210
CL7 C8 C CH1 0.000 10.033 -0.635 -0.074
CL7 H8 H H 0.000 10.063 -1.188 0.875
CL7 C9 C CH3 0.000 9.824 0.854 0.209
CL7 H93C H H 0.000 8.910 0.991 0.726
CL7 H92C H H 0.000 10.622 1.217 0.803
CL7 H91C H H 0.000 9.795 1.388 -0.706
CL7 C10 C CH2 0.000 11.355 -0.831 -0.820
CL7 H101 H H 0.000 11.359 -0.213 -1.720
CL7 H102 H H 0.000 11.462 -1.881 -1.101
CL7 C11 C CH2 0.000 12.518 -0.423 0.087
CL7 H111 H H 0.000 12.511 -1.042 0.987
CL7 H112 H H 0.000 12.409 0.627 0.368
CL7 C12 C CH2 0.000 13.839 -0.619 -0.659
CL7 H121 H H 0.000 13.844 0.000 -1.559
CL7 H122 H H 0.000 13.945 -1.669 -0.940
CL7 C13 C CH1 0.000 15.002 -0.212 0.248
CL7 H13 H H 0.000 14.944 -0.772 1.192
CL7 C14 C CH3 0.000 14.920 1.288 0.539
CL7 H143 H H 0.000 14.003 1.506 1.023
CL7 H142 H H 0.000 15.725 1.572 1.167
CL7 H141 H H 0.000 14.975 1.829 -0.370
CL7 C15 C CH2 0.000 16.327 -0.524 -0.451
CL7 H151 H H 0.000 16.423 0.098 -1.343
CL7 H152 H H 0.000 16.347 -1.577 -0.740
CL7 C16 C CH2 0.000 17.487 -0.233 0.503
CL7 H161 H H 0.000 17.389 -0.855 1.395
CL7 H162 H H 0.000 17.465 0.820 0.791
CL7 C17 C CH2 0.000 18.812 -0.545 -0.195
CL7 H171 H H 0.000 18.908 0.077 -1.087
CL7 H172 H H 0.000 18.831 -1.598 -0.483
CL7 C18 C CH1 0.000 19.973 -0.254 0.759
CL7 H18 H H 0.000 19.828 -0.813 1.694
CL7 C20 C CH3 0.000 20.019 1.244 1.063
CL7 H203 H H 0.000 20.822 1.447 1.723
CL7 H202 H H 0.000 20.158 1.784 0.162
CL7 H201 H H 0.000 19.108 1.542 1.515
CL7 C19 C CH3 0.000 21.289 -0.683 0.107
CL7 H193 H H 0.000 22.093 -0.482 0.766
CL7 H192 H H 0.000 21.258 -1.721 -0.104
CL7 H191 H H 0.000 21.430 -0.145 -0.795
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
CL7 OBD n/a CAD START
CL7 CAD OBD C3D .
CL7 CBD CAD CGD .
CL7 HBD CBD . .
CL7 CGD CBD O2D .
CL7 O1D CGD . .
CL7 O2D CGD CED .
CL7 CED O2D HED1 .
CL7 HED3 CED . .
CL7 HED2 CED . .
CL7 HED1 CED . .
CL7 C3D CAD C2D .
CL7 C4D C3D CHA .
CL7 CHA C4D . .
CL7 C2D C3D C1D .
CL7 CMD C2D HMD1 .
CL7 HMD3 CMD . .
CL7 HMD2 CMD . .
CL7 HMD1 CMD . .
CL7 C1D C2D CHD .
CL7 ND C1D . .
CL7 CHD C1D C4C .
CL7 HHD CHD . .
CL7 C4C CHD C3C .
CL7 NC C4C MG .
CL7 MG NC NA .
CL7 NA MG C1A .
CL7 C1A NA . .
CL7 C3C C4C C2C .
CL7 CAC C3C CBC .
CL7 HAC1 CAC . .
CL7 HAC2 CAC . .
CL7 CBC CAC HBC1 .
CL7 HBC3 CBC . .
CL7 HBC2 CBC . .
CL7 HBC1 CBC . .
CL7 C2C C3C C1C .
CL7 CMC C2C HMC1 .
CL7 HMC3 CMC . .
CL7 HMC2 CMC . .
CL7 HMC1 CMC . .
CL7 C1C C2C CHC .
CL7 CHC C1C C4B .
CL7 HHC CHC . .
CL7 C4B CHC C3B .
CL7 NB C4B . .
CL7 C3B C4B C2B .
CL7 CAB C3B OBB .
CL7 HAB CAB . .
CL7 OBB CAB . .
CL7 C2B C3B C1B .
CL7 CMB C2B HMB1 .
CL7 HMB3 CMB . .
CL7 HMB2 CMB . .
CL7 HMB1 CMB . .
CL7 C1B C2B CHB .
CL7 CHB C1B C4A .
CL7 HHB CHB . .
CL7 C4A CHB C3A .
CL7 C3A C4A C2A .
CL7 H3A C3A . .
CL7 CMA C3A HMA1 .
CL7 HMA3 CMA . .
CL7 HMA2 CMA . .
CL7 HMA1 CMA . .
CL7 C2A C3A CAA .
CL7 H2A C2A . .
CL7 CAA C2A CBA .
CL7 HAA1 CAA . .
CL7 HAA2 CAA . .
CL7 CBA CAA CGA .
CL7 HBA1 CBA . .
CL7 HBA2 CBA . .
CL7 CGA CBA O2A .
CL7 O1A CGA . .
CL7 O2A CGA C1 .
CL7 C1 O2A C2 .
CL7 H11C C1 . .
CL7 H12C C1 . .
CL7 C2 C1 C3 .
CL7 H2 C2 . .
CL7 C3 C2 C5 .
CL7 C4 C3 H41C .
CL7 H43C C4 . .
CL7 H42C C4 . .
CL7 H41C C4 . .
CL7 C5 C3 C6 .
CL7 H51C C5 . .
CL7 H52C C5 . .
CL7 C6 C5 C7 .
CL7 H61C C6 . .
CL7 H62C C6 . .
CL7 C7 C6 C8 .
CL7 H71C C7 . .
CL7 H72C C7 . .
CL7 C8 C7 C10 .
CL7 H8 C8 . .
CL7 C9 C8 H91C .
CL7 H93C C9 . .
CL7 H92C C9 . .
CL7 H91C C9 . .
CL7 C10 C8 C11 .
CL7 H101 C10 . .
CL7 H102 C10 . .
CL7 C11 C10 C12 .
CL7 H111 C11 . .
CL7 H112 C11 . .
CL7 C12 C11 C13 .
CL7 H121 C12 . .
CL7 H122 C12 . .
CL7 C13 C12 C15 .
CL7 H13 C13 . .
CL7 C14 C13 H141 .
CL7 H143 C14 . .
CL7 H142 C14 . .
CL7 H141 C14 . .
CL7 C15 C13 C16 .
CL7 H151 C15 . .
CL7 H152 C15 . .
CL7 C16 C15 C17 .
CL7 H161 C16 . .
CL7 H162 C16 . .
CL7 C17 C16 C18 .
CL7 H171 C17 . .
CL7 H172 C17 . .
CL7 C18 C17 C19 .
CL7 H18 C18 . .
CL7 C20 C18 H201 .
CL7 H203 C20 . .
CL7 H202 C20 . .
CL7 H201 C20 . .
CL7 C19 C18 H191 .
CL7 H193 C19 . .
CL7 H192 C19 . .
CL7 H191 C19 . END
CL7 C2A C1A . ADD
CL7 C1A CHA . ADD
CL7 CHA CBD . ADD
CL7 C4A NA . ADD
CL7 C1B NB . ADD
CL7 NB MG . ADD
CL7 MG ND . ADD
CL7 ND C4D . ADD
CL7 C1C NC . 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
CL7 O1A CGA deloc 1.220 0.020
CL7 O2A CGA deloc 1.454 0.020
CL7 CGA CBA single 1.510 0.020
CL7 C1 O2A single 1.426 0.020
CL7 C2 C1 single 1.510 0.020
CL7 C3 C2 double 1.340 0.020
CL7 C5 C3 single 1.510 0.020
CL7 C4 C3 single 1.500 0.020
CL7 C6 C5 single 1.524 0.020
CL7 C7 C6 single 1.524 0.020
CL7 C8 C7 single 1.524 0.020
CL7 C10 C8 single 1.524 0.020
CL7 C9 C8 single 1.524 0.020
CL7 C11 C10 single 1.524 0.020
CL7 C12 C11 single 1.524 0.020
CL7 C13 C12 single 1.524 0.020
CL7 C15 C13 single 1.524 0.020
CL7 C14 C13 single 1.524 0.020
CL7 C16 C15 single 1.524 0.020
CL7 C17 C16 single 1.524 0.020
CL7 C18 C17 single 1.524 0.020
CL7 C19 C18 single 1.524 0.020
CL7 C20 C18 single 1.524 0.020
CL7 CBA CAA single 1.524 0.020
CL7 CAA C2A single 1.524 0.020
CL7 C2A C1A single 1.500 0.020
CL7 C2A C3A single 1.524 0.020
CL7 C1A CHA double 1.490 0.020
CL7 C1A NA single 1.416 0.020
CL7 CHA CBD single 1.480 0.020
CL7 CHA C4D single 1.490 0.020
CL7 CGD CBD single 1.500 0.020
CL7 CBD CAD single 1.480 0.020
CL7 O2D CGD deloc 1.454 0.020
CL7 O1D CGD deloc 1.220 0.020
CL7 CED O2D single 1.426 0.020
CL7 CMA C3A single 1.524 0.020
CL7 C3A C4A single 1.500 0.020
CL7 C4A NA single 1.416 0.020
CL7 C4A CHB double 1.340 0.020
CL7 NA MG single 2.045 0.020
CL7 CHB C1B single 1.483 0.020
CL7 C1B NB single 1.455 0.020
CL7 C1B C2B double 1.490 0.020
CL7 NB MG single 2.045 0.020
CL7 NB C4B single 1.455 0.020
CL7 MG ND single 2.045 0.020
CL7 MG NC single 2.045 0.020
CL7 ND C4D single 1.405 0.020
CL7 ND C1D single 1.455 0.020
CL7 C4D C3D double 1.390 0.020
CL7 CMB C2B single 1.506 0.020
CL7 C2B C3B single 1.490 0.020
CL7 CAB C3B single 1.483 0.020
CL7 C3B C4B double 1.490 0.020
CL7 OBB CAB double 1.220 0.020
CL7 C4B CHC single 1.483 0.020
CL7 CHC C1C double 1.483 0.020
CL7 C1C NC single 1.455 0.020
CL7 C1C C2C single 1.490 0.020
CL7 NC C4C single 1.455 0.020
CL7 CMC C2C single 1.506 0.020
CL7 C2C C3C double 1.490 0.020
CL7 CAC C3C single 1.510 0.020
CL7 C3C C4C single 1.490 0.020
CL7 CBC CAC single 1.513 0.020
CL7 C4C CHD double 1.483 0.020
CL7 CHD C1D single 1.483 0.020
CL7 C1D C2D double 1.490 0.020
CL7 CMD C2D single 1.506 0.020
CL7 C2D C3D single 1.490 0.020
CL7 C3D CAD single 1.490 0.020
CL7 CAD OBD double 1.285 0.020
CL7 HAB CAB single 1.077 0.020
CL7 HBA1 CBA single 1.092 0.020
CL7 HBA2 CBA single 1.092 0.020
CL7 H11C C1 single 1.092 0.020
CL7 H12C C1 single 1.092 0.020
CL7 H2 C2 single 1.077 0.020
CL7 H51C C5 single 1.092 0.020
CL7 H52C C5 single 1.092 0.020
CL7 H41C C4 single 1.059 0.020
CL7 H42C C4 single 1.059 0.020
CL7 H43C C4 single 1.059 0.020
CL7 H61C C6 single 1.092 0.020
CL7 H62C C6 single 1.092 0.020
CL7 H71C C7 single 1.092 0.020
CL7 H72C C7 single 1.092 0.020
CL7 H8 C8 single 1.099 0.020
CL7 H101 C10 single 1.092 0.020
CL7 H102 C10 single 1.092 0.020
CL7 H91C C9 single 1.059 0.020
CL7 H92C C9 single 1.059 0.020
CL7 H93C C9 single 1.059 0.020
CL7 H111 C11 single 1.092 0.020
CL7 H112 C11 single 1.092 0.020
CL7 H121 C12 single 1.092 0.020
CL7 H122 C12 single 1.092 0.020
CL7 H13 C13 single 1.099 0.020
CL7 H151 C15 single 1.092 0.020
CL7 H152 C15 single 1.092 0.020
CL7 H141 C14 single 1.059 0.020
CL7 H142 C14 single 1.059 0.020
CL7 H143 C14 single 1.059 0.020
CL7 H161 C16 single 1.092 0.020
CL7 H162 C16 single 1.092 0.020
CL7 H171 C17 single 1.092 0.020
CL7 H172 C17 single 1.092 0.020
CL7 H18 C18 single 1.099 0.020
CL7 H191 C19 single 1.059 0.020
CL7 H192 C19 single 1.059 0.020
CL7 H193 C19 single 1.059 0.020
CL7 H201 C20 single 1.059 0.020
CL7 H202 C20 single 1.059 0.020
CL7 H203 C20 single 1.059 0.020
CL7 HAA1 CAA single 1.092 0.020
CL7 HAA2 CAA single 1.092 0.020
CL7 H2A C2A single 1.099 0.020
CL7 H3A C3A single 1.099 0.020
CL7 HBD CBD single 1.099 0.020
CL7 HED1 CED single 1.059 0.020
CL7 HED2 CED single 1.059 0.020
CL7 HED3 CED single 1.059 0.020
CL7 HMA1 CMA single 1.059 0.020
CL7 HMA2 CMA single 1.059 0.020
CL7 HMA3 CMA single 1.059 0.020
CL7 HHB CHB single 1.077 0.020
CL7 HMB1 CMB single 1.059 0.020
CL7 HMB2 CMB single 1.059 0.020
CL7 HMB3 CMB single 1.059 0.020
CL7 HHC CHC single 1.077 0.020
CL7 HMC1 CMC single 1.059 0.020
CL7 HMC2 CMC single 1.059 0.020
CL7 HMC3 CMC single 1.059 0.020
CL7 HAC1 CAC single 1.092 0.020
CL7 HAC2 CAC single 1.092 0.020
CL7 HBC1 CBC single 1.059 0.020
CL7 HBC2 CBC single 1.059 0.020
CL7 HBC3 CBC single 1.059 0.020
CL7 HHD CHD single 1.077 0.020
CL7 HMD1 CMD single 1.059 0.020
CL7 HMD2 CMD single 1.059 0.020
CL7 HMD3 CMD 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
CL7 OBD CAD CBD 108.000 3.000
CL7 OBD CAD C3D 108.000 3.000
CL7 CBD CAD C3D 108.000 3.000
CL7 CAD CBD HBD 109.470 3.000
CL7 CAD CBD CGD 109.500 3.000
CL7 CAD CBD CHA 109.500 3.000
CL7 HBD CBD CGD 108.810 3.000
CL7 HBD CBD CHA 109.470 3.000
CL7 CGD CBD CHA 109.500 3.000
CL7 CBD CGD O1D 120.500 3.000
CL7 CBD CGD O2D 120.000 3.000
CL7 O1D CGD O2D 119.000 3.000
CL7 CGD O2D CED 120.000 3.000
CL7 O2D CED HED3 109.470 3.000
CL7 O2D CED HED2 109.470 3.000
CL7 O2D CED HED1 109.470 3.000
CL7 HED3 CED HED2 109.470 3.000
CL7 HED3 CED HED1 109.470 3.000
CL7 HED2 CED HED1 109.470 3.000
CL7 CAD C3D C4D 108.000 3.000
CL7 CAD C3D C2D 108.000 3.000
CL7 C4D C3D C2D 108.000 3.000
CL7 C3D C4D CHA 108.000 3.000
CL7 C3D C4D ND 108.000 3.000
CL7 CHA C4D ND 108.000 3.000
CL7 C4D CHA C1A 108.000 3.000
CL7 C4D CHA CBD 108.000 3.000
CL7 C1A CHA CBD 108.000 3.000
CL7 C3D C2D CMD 108.000 3.000
CL7 C3D C2D C1D 108.000 3.000
CL7 CMD C2D C1D 126.000 3.000
CL7 C2D CMD HMD3 109.470 3.000
CL7 C2D CMD HMD2 109.470 3.000
CL7 C2D CMD HMD1 109.470 3.000
CL7 HMD3 CMD HMD2 109.470 3.000
CL7 HMD3 CMD HMD1 109.470 3.000
CL7 HMD2 CMD HMD1 109.470 3.000
CL7 C2D C1D ND 108.000 3.000
CL7 C2D C1D CHD 117.000 3.000
CL7 ND C1D CHD 108.000 3.000
CL7 C1D ND MG 109.500 3.000
CL7 C1D ND C4D 109.500 3.000
CL7 MG ND C4D 109.500 3.000
CL7 C1D CHD HHD 120.000 3.000
CL7 C1D CHD C4C 120.000 3.000
CL7 HHD CHD C4C 120.000 3.000
CL7 CHD C4C NC 108.000 3.000
CL7 CHD C4C C3C 117.000 3.000
CL7 NC C4C C3C 108.000 3.000
CL7 C4C NC MG 109.500 3.000
CL7 C4C NC C1C 109.500 3.000
CL7 MG NC C1C 109.500 3.000
CL7 NC MG NA 90.000 3.000
CL7 NC MG NB 90.000 3.000
CL7 NC MG ND 90.000 3.000
CL7 NB MG ND 90.000 3.000
CL7 NA MG NB 90.000 3.000
CL7 NA MG ND 90.000 3.000
CL7 MG NA C1A 109.500 3.000
CL7 MG NA C4A 109.500 3.000
CL7 C1A NA C4A 109.470 3.000
CL7 NA C1A C2A 120.000 3.000
CL7 NA C1A CHA 120.000 3.000
CL7 C2A C1A CHA 120.000 3.000
CL7 C4C C3C CAC 126.000 3.000
CL7 C4C C3C C2C 108.000 3.000
CL7 CAC C3C C2C 126.000 3.000
CL7 C3C CAC HAC1 109.470 3.000
CL7 C3C CAC HAC2 109.470 3.000
CL7 C3C CAC CBC 109.470 3.000
CL7 HAC1 CAC HAC2 107.900 3.000
CL7 HAC1 CAC CBC 109.470 3.000
CL7 HAC2 CAC CBC 109.470 3.000
CL7 CAC CBC HBC3 109.470 3.000
CL7 CAC CBC HBC2 109.470 3.000
CL7 CAC CBC HBC1 109.470 3.000
CL7 HBC3 CBC HBC2 109.470 3.000
CL7 HBC3 CBC HBC1 109.470 3.000
CL7 HBC2 CBC HBC1 109.470 3.000
CL7 C3C C2C CMC 126.000 3.000
CL7 C3C C2C C1C 108.000 3.000
CL7 CMC C2C C1C 126.000 3.000
CL7 C2C CMC HMC3 109.470 3.000
CL7 C2C CMC HMC2 109.470 3.000
CL7 C2C CMC HMC1 109.470 3.000
CL7 HMC3 CMC HMC2 109.470 3.000
CL7 HMC3 CMC HMC1 109.470 3.000
CL7 HMC2 CMC HMC1 109.470 3.000
CL7 C2C C1C CHC 117.000 3.000
CL7 C2C C1C NC 108.000 3.000
CL7 CHC C1C NC 108.000 3.000
CL7 C1C CHC HHC 120.000 3.000
CL7 C1C CHC C4B 120.000 3.000
CL7 HHC CHC C4B 120.000 3.000
CL7 CHC C4B NB 108.000 3.000
CL7 CHC C4B C3B 117.000 3.000
CL7 NB C4B C3B 108.000 3.000
CL7 C4B NB C1B 109.500 3.000
CL7 C4B NB MG 109.500 3.000
CL7 C1B NB MG 109.500 3.000
CL7 C4B C3B CAB 117.000 3.000
CL7 C4B C3B C2B 108.000 3.000
CL7 CAB C3B C2B 117.000 3.000
CL7 C3B CAB HAB 120.000 3.000
CL7 C3B CAB OBB 120.000 3.000
CL7 HAB CAB OBB 123.000 3.000
CL7 C3B C2B CMB 126.000 3.000
CL7 C3B C2B C1B 108.000 3.000
CL7 CMB C2B C1B 126.000 3.000
CL7 C2B CMB HMB3 109.470 3.000
CL7 C2B CMB HMB2 109.470 3.000
CL7 C2B CMB HMB1 109.470 3.000
CL7 HMB3 CMB HMB2 109.470 3.000
CL7 HMB3 CMB HMB1 109.470 3.000
CL7 HMB2 CMB HMB1 109.470 3.000
CL7 C2B C1B CHB 117.000 3.000
CL7 C2B C1B NB 108.000 3.000
CL7 CHB C1B NB 108.000 3.000
CL7 C1B CHB HHB 120.000 3.000
CL7 C1B CHB C4A 120.000 3.000
CL7 HHB CHB C4A 120.000 3.000
CL7 CHB C4A C3A 120.000 3.000
CL7 CHB C4A NA 120.000 3.000
CL7 C3A C4A NA 120.000 3.000
CL7 C4A C3A H3A 108.810 3.000
CL7 C4A C3A CMA 109.470 3.000
CL7 C4A C3A C2A 109.470 3.000
CL7 H3A C3A CMA 108.340 3.000
CL7 H3A C3A C2A 108.340 3.000
CL7 CMA C3A C2A 111.000 3.000
CL7 C3A CMA HMA3 109.470 3.000
CL7 C3A CMA HMA2 109.470 3.000
CL7 C3A CMA HMA1 109.470 3.000
CL7 HMA3 CMA HMA2 109.470 3.000
CL7 HMA3 CMA HMA1 109.470 3.000
CL7 HMA2 CMA HMA1 109.470 3.000
CL7 C3A C2A H2A 108.340 3.000
CL7 C3A C2A CAA 111.000 3.000
CL7 C3A C2A C1A 109.470 3.000
CL7 H2A C2A CAA 108.340 3.000
CL7 H2A C2A C1A 108.810 3.000
CL7 CAA C2A C1A 109.470 3.000
CL7 C2A CAA HAA1 109.470 3.000
CL7 C2A CAA HAA2 109.470 3.000
CL7 C2A CAA CBA 111.000 3.000
CL7 HAA1 CAA HAA2 107.900 3.000
CL7 HAA1 CAA CBA 109.470 3.000
CL7 HAA2 CAA CBA 109.470 3.000
CL7 CAA CBA HBA1 109.470 3.000
CL7 CAA CBA HBA2 109.470 3.000
CL7 CAA CBA CGA 109.470 3.000
CL7 HBA1 CBA HBA2 107.900 3.000
CL7 HBA1 CBA CGA 109.470 3.000
CL7 HBA2 CBA CGA 109.470 3.000
CL7 CBA CGA O1A 120.500 3.000
CL7 CBA CGA O2A 120.000 3.000
CL7 O1A CGA O2A 119.000 3.000
CL7 CGA O2A C1 120.000 3.000
CL7 O2A C1 H11C 109.470 3.000
CL7 O2A C1 H12C 109.470 3.000
CL7 O2A C1 C2 109.500 3.000
CL7 H11C C1 H12C 107.900 3.000
CL7 H11C C1 C2 109.470 3.000
CL7 H12C C1 C2 109.470 3.000
CL7 C1 C2 H2 120.000 3.000
CL7 C1 C2 C3 120.500 3.000
CL7 H2 C2 C3 120.000 3.000
CL7 C2 C3 C4 120.000 3.000
CL7 C2 C3 C5 120.000 3.000
CL7 C4 C3 C5 120.000 3.000
CL7 C3 C4 H43C 109.470 3.000
CL7 C3 C4 H42C 109.470 3.000
CL7 C3 C4 H41C 109.470 3.000
CL7 H43C C4 H42C 109.470 3.000
CL7 H43C C4 H41C 109.470 3.000
CL7 H42C C4 H41C 109.470 3.000
CL7 C3 C5 H51C 109.470 3.000
CL7 C3 C5 H52C 109.470 3.000
CL7 C3 C5 C6 109.470 3.000
CL7 H51C C5 H52C 107.900 3.000
CL7 H51C C5 C6 109.470 3.000
CL7 H52C C5 C6 109.470 3.000
CL7 C5 C6 H61C 109.470 3.000
CL7 C5 C6 H62C 109.470 3.000
CL7 C5 C6 C7 111.000 3.000
CL7 H61C C6 H62C 107.900 3.000
CL7 H61C C6 C7 109.470 3.000
CL7 H62C C6 C7 109.470 3.000
CL7 C6 C7 H71C 109.470 3.000
CL7 C6 C7 H72C 109.470 3.000
CL7 C6 C7 C8 111.000 3.000
CL7 H71C C7 H72C 107.900 3.000
CL7 H71C C7 C8 109.470 3.000
CL7 H72C C7 C8 109.470 3.000
CL7 C7 C8 H8 108.340 3.000
CL7 C7 C8 C9 111.000 3.000
CL7 C7 C8 C10 109.470 3.000
CL7 H8 C8 C9 108.340 3.000
CL7 H8 C8 C10 108.340 3.000
CL7 C9 C8 C10 111.000 3.000
CL7 C8 C9 H93C 109.470 3.000
CL7 C8 C9 H92C 109.470 3.000
CL7 C8 C9 H91C 109.470 3.000
CL7 H93C C9 H92C 109.470 3.000
CL7 H93C C9 H91C 109.470 3.000
CL7 H92C C9 H91C 109.470 3.000
CL7 C8 C10 H101 109.470 3.000
CL7 C8 C10 H102 109.470 3.000
CL7 C8 C10 C11 111.000 3.000
CL7 H101 C10 H102 107.900 3.000
CL7 H101 C10 C11 109.470 3.000
CL7 H102 C10 C11 109.470 3.000
CL7 C10 C11 H111 109.470 3.000
CL7 C10 C11 H112 109.470 3.000
CL7 C10 C11 C12 111.000 3.000
CL7 H111 C11 H112 107.900 3.000
CL7 H111 C11 C12 109.470 3.000
CL7 H112 C11 C12 109.470 3.000
CL7 C11 C12 H121 109.470 3.000
CL7 C11 C12 H122 109.470 3.000
CL7 C11 C12 C13 111.000 3.000
CL7 H121 C12 H122 107.900 3.000
CL7 H121 C12 C13 109.470 3.000
CL7 H122 C12 C13 109.470 3.000
CL7 C12 C13 H13 108.340 3.000
CL7 C12 C13 C14 111.000 3.000
CL7 C12 C13 C15 109.470 3.000
CL7 H13 C13 C14 108.340 3.000
CL7 H13 C13 C15 108.340 3.000
CL7 C14 C13 C15 111.000 3.000
CL7 C13 C14 H143 109.470 3.000
CL7 C13 C14 H142 109.470 3.000
CL7 C13 C14 H141 109.470 3.000
CL7 H143 C14 H142 109.470 3.000
CL7 H143 C14 H141 109.470 3.000
CL7 H142 C14 H141 109.470 3.000
CL7 C13 C15 H151 109.470 3.000
CL7 C13 C15 H152 109.470 3.000
CL7 C13 C15 C16 111.000 3.000
CL7 H151 C15 H152 107.900 3.000
CL7 H151 C15 C16 109.470 3.000
CL7 H152 C15 C16 109.470 3.000
CL7 C15 C16 H161 109.470 3.000
CL7 C15 C16 H162 109.470 3.000
CL7 C15 C16 C17 111.000 3.000
CL7 H161 C16 H162 107.900 3.000
CL7 H161 C16 C17 109.470 3.000
CL7 H162 C16 C17 109.470 3.000
CL7 C16 C17 H171 109.470 3.000
CL7 C16 C17 H172 109.470 3.000
CL7 C16 C17 C18 111.000 3.000
CL7 H171 C17 H172 107.900 3.000
CL7 H171 C17 C18 109.470 3.000
CL7 H172 C17 C18 109.470 3.000
CL7 C17 C18 H18 108.340 3.000
CL7 C17 C18 C20 111.000 3.000
CL7 C17 C18 C19 111.000 3.000
CL7 H18 C18 C20 108.340 3.000
CL7 H18 C18 C19 108.340 3.000
CL7 C20 C18 C19 111.000 3.000
CL7 C18 C20 H203 109.470 3.000
CL7 C18 C20 H202 109.470 3.000
CL7 C18 C20 H201 109.470 3.000
CL7 H203 C20 H202 109.470 3.000
CL7 H203 C20 H201 109.470 3.000
CL7 H202 C20 H201 109.470 3.000
CL7 C18 C19 H193 109.470 3.000
CL7 C18 C19 H192 109.470 3.000
CL7 C18 C19 H191 109.470 3.000
CL7 H193 C19 H192 109.470 3.000
CL7 H193 C19 H191 109.470 3.000
CL7 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
CL7 var_1 OBD CAD CBD CGD -57.152 20.000 1
CL7 var_2 CAD CBD CGD O2D 63.212 20.000 3
CL7 var_3 CBD CGD O2D CED 179.958 20.000 1
CL7 var_4 CGD O2D CED HED1 -59.050 20.000 1
CL7 CONST_1 OBD CAD C3D C2D -22.362 0.000 0
CL7 CONST_2 CAD C3D C4D CHA 17.847 0.000 0
CL7 CONST_3 C3D C4D CHA C1A 164.225 0.000 0
CL7 CONST_4 C4D CHA CBD CAD 5.887 0.000 0
CL7 CONST_5 CAD C3D C2D C1D -165.019 0.000 0
CL7 var_5 C3D C2D CMD HMD1 -89.968 20.000 1
CL7 CONST_6 C3D C2D C1D CHD 180.000 0.000 0
CL7 CONST_7 C2D C1D ND MG 0.000 0.000 0
CL7 CONST_8 C1D ND C4D C3D -22.950 0.000 0
CL7 var_6 C2D C1D CHD C4C -158.471 20.000 1
CL7 var_7 C1D CHD C4C C3C -176.956 20.000 1
CL7 var_8 CHD C4C NC MG 15.679 20.000 1
CL7 var_9 C4C NC MG NA 102.450 20.000 1
CL7 var_10 NC MG ND C1D -3.792 20.000 1
CL7 var_11 NC MG NA C1A -97.565 20.000 1
CL7 var_12 MG NA C1A C2A 169.080 20.000 1
CL7 var_13 NA C1A CHA C4D 15.744 20.000 1
CL7 CONST_9 CHD C4C C3C C2C 180.000 0.000 0
CL7 var_14 C4C C3C CAC CBC -85.009 20.000 2
CL7 var_15 C3C CAC CBC HBC1 -59.961 20.000 3
CL7 CONST_10 C4C C3C C2C C1C 0.000 0.000 0
CL7 var_16 C3C C2C CMC HMC1 -90.034 20.000 1
CL7 CONST_11 C3C C2C C1C CHC 180.000 0.000 0
CL7 CONST_12 C2C C1C NC C4C -34.788 0.000 0
CL7 var_17 C2C C1C CHC C4B 177.377 20.000 1
CL7 var_18 C1C CHC C4B C3B 176.506 20.000 1
CL7 CONST_13 CHC C4B NB C1B 138.484 0.000 0
CL7 var_19 C4B NB MG NC 11.005 20.000 1
CL7 CONST_14 CHC C4B C3B C2B 180.000 0.000 0
CL7 var_20 C4B C3B CAB OBB 179.882 20.000 1
CL7 CONST_15 C4B C3B C2B C1B 0.000 0.000 0
CL7 var_21 C3B C2B CMB HMB1 -90.038 20.000 1
CL7 CONST_16 C3B C2B C1B CHB 180.000 0.000 0
CL7 CONST_17 C2B C1B NB C4B 31.107 0.000 0
CL7 var_22 C2B C1B CHB C4A -177.977 20.000 1
CL7 var_23 C1B CHB C4A C3A 177.425 20.000 1
CL7 var_24 CHB C4A NA MG 22.889 20.000 1
CL7 var_25 CHB C4A C3A C2A 151.049 20.000 3
CL7 var_26 C4A C3A CMA HMA1 175.088 20.000 3
CL7 var_27 C4A C3A C2A CAA 118.190 20.000 3
CL7 var_28 C3A C2A C1A NA 17.106 20.000 3
CL7 var_29 C3A C2A CAA CBA 69.966 20.000 3
CL7 var_30 C2A CAA CBA CGA -179.983 20.000 3
CL7 var_31 CAA CBA CGA O2A 179.709 20.000 3
CL7 var_32 CBA CGA O2A C1 -179.759 20.000 1
CL7 var_33 CGA O2A C1 C2 179.992 20.000 1
CL7 var_34 O2A C1 C2 C3 -135.397 20.000 1
CL7 CONST_18 C1 C2 C3 C5 174.319 0.000 0
CL7 var_35 C2 C3 C4 H41C 84.940 20.000 1
CL7 var_36 C2 C3 C5 C6 94.972 20.000 3
CL7 var_37 C3 C5 C6 C7 -180.000 20.000 3
CL7 var_38 C5 C6 C7 C8 -179.956 20.000 3
CL7 var_39 C6 C7 C8 C10 175.010 20.000 3
CL7 var_40 C7 C8 C9 H91C -59.926 20.000 3
CL7 var_41 C7 C8 C10 C11 -175.029 20.000 3
CL7 var_42 C8 C10 C11 C12 -179.998 20.000 3
CL7 var_43 C10 C11 C12 C13 -179.963 20.000 3
CL7 var_44 C11 C12 C13 C15 175.025 20.000 3
CL7 var_45 C12 C13 C14 H141 -59.984 20.000 3
CL7 var_46 C12 C13 C15 C16 -175.026 20.000 3
CL7 var_47 C13 C15 C16 C17 179.987 20.000 3
CL7 var_48 C15 C16 C17 C18 179.998 20.000 3
CL7 var_49 C16 C17 C18 C19 174.991 20.000 3
CL7 var_50 C17 C18 C20 H201 60.006 20.000 3
CL7 var_51 C17 C18 C19 H191 59.976 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
CL7 chir_01 C8 C7 C10 C9 negativ
CL7 chir_02 C13 C12 C15 C14 negativ
CL7 chir_03 C18 C17 C19 C20 negativ
CL7 chir_04 C2A CAA C1A C3A positiv
CL7 chir_05 CBD CHA CGD CAD negativ
CL7 chir_06 C3A C2A CMA C4A positiv
CL7 chir_07 NA C1A C4A MG positiv
CL7 chir_08 NB C1B MG C4B positiv
CL7 chir_09 ND MG C4D C1D positiv
CL7 chir_10 NC MG C1C C4C positiv
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
CL7 plan-1 CGA 0.020
CL7 plan-1 O1A 0.020
CL7 plan-1 O2A 0.020
CL7 plan-1 CBA 0.020
CL7 plan-2 C2 0.020
CL7 plan-2 C1 0.020
CL7 plan-2 C3 0.020
CL7 plan-2 H2 0.020
CL7 plan-2 C5 0.020
CL7 plan-2 C4 0.020
CL7 plan-3 C1A 0.020
CL7 plan-3 C2A 0.020
CL7 plan-3 CHA 0.020
CL7 plan-3 NA 0.020
CL7 plan-4 CHA 0.020
CL7 plan-4 C1A 0.020
CL7 plan-4 CBD 0.020
CL7 plan-4 C4D 0.020
CL7 plan-4 CAD 0.020
CL7 plan-4 ND 0.020
CL7 plan-4 C3D 0.020
CL7 plan-4 C1D 0.020
CL7 plan-4 C2D 0.020
CL7 plan-4 CHD 0.020
CL7 plan-4 CMD 0.020
CL7 plan-4 OBD 0.020
CL7 plan-4 HHD 0.020
CL7 plan-5 CGD 0.020
CL7 plan-5 CBD 0.020
CL7 plan-5 O2D 0.020
CL7 plan-5 O1D 0.020
CL7 plan-6 C4A 0.020
CL7 plan-6 C3A 0.020
CL7 plan-6 NA 0.020
CL7 plan-6 CHB 0.020
CL7 plan-6 HHB 0.020
CL7 plan-7 CHB 0.020
CL7 plan-7 C4A 0.020
CL7 plan-7 C1B 0.020
CL7 plan-7 HHB 0.020
CL7 plan-8 C1B 0.020
CL7 plan-8 CHB 0.020
CL7 plan-8 NB 0.020
CL7 plan-8 C2B 0.020
CL7 plan-8 C3B 0.020
CL7 plan-8 C4B 0.020
CL7 plan-8 CMB 0.020
CL7 plan-8 CAB 0.020
CL7 plan-8 CHC 0.020
CL7 plan-8 HHB 0.020
CL7 plan-8 HAB 0.020
CL7 plan-8 HHC 0.020
CL7 plan-9 CAB 0.020
CL7 plan-9 C3B 0.020
CL7 plan-9 OBB 0.020
CL7 plan-9 HAB 0.020
CL7 plan-10 CHC 0.020
CL7 plan-10 C4B 0.020
CL7 plan-10 C1C 0.020
CL7 plan-10 HHC 0.020
CL7 plan-11 C1C 0.020
CL7 plan-11 CHC 0.020
CL7 plan-11 NC 0.020
CL7 plan-11 C2C 0.020
CL7 plan-11 C3C 0.020
CL7 plan-11 C4C 0.020
CL7 plan-11 CMC 0.020
CL7 plan-11 CAC 0.020
CL7 plan-11 CHD 0.020
CL7 plan-11 HHC 0.020
CL7 plan-11 HHD 0.020
CL7 plan-12 CHD 0.020
CL7 plan-12 C4C 0.020
CL7 plan-12 C1D 0.020
CL7 plan-12 HHD 0.020
# ------------------------------------------------------
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