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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
CLA CLA 'CHLOROPHYLL A ' non-polymer 137 65 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLA
#
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
CLA O1D O O -0.500 28.235 70.652 18.184
CLA CGD C C 0.000 28.304 71.373 17.164
CLA O2D O O2 -0.500 27.597 71.146 16.157
CLA CED C CH3 0.000 26.507 70.120 15.984
CLA HED3 H H 0.000 26.893 69.137 16.130
CLA HED2 H H 0.000 25.725 70.284 16.690
CLA HED1 H H 0.000 26.093 70.177 15.004
CLA CBD C CH1 0.000 29.296 72.550 17.091
CLA HBD H H 0.000 29.820 72.548 16.125
CLA CAD C CR5 0.000 28.536 73.884 17.288
CLA OBD O O 0.000 27.541 74.168 16.623
CLA C3D C CR55 0.000 29.263 74.658 18.268
CLA C2D C CR5 0.000 29.429 75.892 18.838
CLA CMD C CH3 0.000 28.633 77.184 18.566
CLA HMD3 H H 0.000 28.172 77.520 19.462
CLA HMD2 H H 0.000 29.285 77.941 18.206
CLA HMD1 H H 0.000 27.882 76.999 17.838
CLA C1D C CR5 0.000 30.543 75.734 19.772
CLA CHD C C1 0.000 31.077 76.711 20.624
CLA HHD H H 0.000 30.682 77.709 20.534
CLA C4D C CR55 0.000 30.259 73.785 18.824
CLA ND N NT 0.000 30.991 74.430 19.778
CLA MG MG MG 0.000 32.169 73.436 21.100
CLA NC N NR5 1.000 32.707 75.299 21.862
CLA C4C C CR5 0.000 32.085 76.504 21.588
CLA C3C C CR5 0.000 32.651 77.512 22.444
CLA CAC C CH2 0.000 32.318 79.048 22.410
CLA HAC1 H H 0.000 31.844 79.296 21.458
CLA HAC2 H H 0.000 33.241 79.622 22.516
CLA CBC C CH3 0.000 31.374 79.387 23.551
CLA HBC3 H H 0.000 30.479 78.829 23.448
CLA HBC2 H H 0.000 31.834 79.147 24.475
CLA HBC1 H H 0.000 31.148 80.422 23.528
CLA C2C C CR5 0.000 33.573 76.903 23.240
CLA CMC C CH3 0.000 34.428 77.567 24.361
CLA HMC3 H H 0.000 34.249 77.084 25.291
CLA HMC2 H H 0.000 35.462 77.489 24.126
CLA HMC1 H H 0.000 34.174 78.595 24.454
CLA C1C C CR5 0.000 33.651 75.526 22.843
CLA CHC C C1 0.000 34.551 74.571 23.367
CLA HHC H H 0.000 35.227 74.903 24.137
CLA NB N NR5 0.000 33.880 72.640 21.984
CLA C4B C CR5 0.000 34.640 73.223 22.970
CLA C3B C CR5 0.000 35.546 72.203 23.514
CLA CAB C C1 0.000 36.535 72.169 24.565
CLA HAB H H 0.000 37.127 71.281 24.711
CLA CBB C C2 0.000 36.727 73.246 25.372
CLA HBB2 H H 0.000 37.470 73.221 26.162
CLA HBB1 H H 0.000 36.140 74.149 25.240
CLA C2B C CR5 0.000 35.354 71.069 22.782
CLA CMB C CH3 0.000 36.011 69.724 22.917
CLA HMB3 H H 0.000 35.277 68.994 23.136
CLA HMB2 H H 0.000 36.496 69.476 22.009
CLA HMB1 H H 0.000 36.722 69.756 23.701
CLA C1B C CR5 0.000 34.338 71.345 21.801
CLA CHB C C1 0.000 33.881 70.407 20.869
CLA HHB H H 0.000 34.380 69.453 20.879
CLA CHA C CR5 0.000 30.311 72.514 18.250
CLA C1A C C 0.000 31.186 71.518 18.677
CLA NA N N 1.000 32.069 71.687 19.759
CLA C4A C C 0.000 32.858 70.551 19.925
CLA C3A C CH1 0.000 32.428 69.486 18.951
CLA H3A H H 0.000 33.288 69.104 18.384
CLA CMA C CH3 0.000 31.740 68.352 19.731
CLA HMA3 H H 0.000 30.951 68.750 20.316
CLA HMA2 H H 0.000 31.348 67.639 19.052
CLA HMA1 H H 0.000 32.444 67.879 20.367
CLA C2A C CH1 0.000 31.431 70.184 18.024
CLA H2A H H 0.000 30.493 69.612 18.001
CLA CAA C CH2 0.000 32.015 70.264 16.604
CLA HAA1 H H 0.000 33.013 70.699 16.691
CLA HAA2 H H 0.000 31.374 70.937 16.030
CLA CBA C CH2 0.000 32.107 68.901 15.885
CLA HBA1 H H 0.000 32.822 68.276 16.424
CLA HBA2 H H 0.000 32.469 69.072 14.869
CLA CGA C C 0.000 30.752 68.199 15.833
CLA O1A O O -0.500 29.772 68.788 15.326
CLA O2A O O2 -0.500 30.563 67.073 16.343
CLA C1 C CH2 0.000 29.150 66.541 16.532
CLA H11 H H 0.000 29.164 65.456 16.656
CLA H12 H H 0.000 28.527 66.800 15.673
CLA C2 C C1 0.000 28.601 67.168 17.745
CLA H2 H H 0.000 28.257 68.182 17.630
CLA C3 C C 0.000 28.467 66.631 19.011
CLA C4 C CH3 0.000 28.876 65.188 19.371
CLA H43 H H 0.000 28.324 64.497 18.783
CLA H42 H H 0.000 29.913 65.048 19.186
CLA H41 H H 0.000 28.680 65.001 20.398
CLA C5 C CH2 0.000 27.810 67.400 20.169
CLA H51 H H 0.000 28.196 68.422 20.175
CLA H52 H H 0.000 28.071 66.908 21.109
CLA C6 C CH2 0.000 26.271 67.429 20.010
CLA H61 H H 0.000 26.015 67.269 18.961
CLA H62 H H 0.000 25.895 68.402 20.331
CLA C7 C CH2 0.000 25.650 66.348 20.849
CLA H71 H H 0.000 25.939 66.556 21.881
CLA H72 H H 0.000 26.105 65.409 20.527
CLA C8 C CH1 0.000 24.112 66.235 20.756
CLA H8 H H 0.000 23.769 65.520 21.517
CLA C9 C CH3 0.000 23.420 67.574 21.004
CLA H93 H H 0.000 23.665 67.925 21.973
CLA H92 H H 0.000 23.743 68.278 20.282
CLA H91 H H 0.000 22.371 67.449 20.930
CLA C10 C CH2 0.000 23.724 65.703 19.389
CLA H101 H H 0.000 24.021 66.474 18.674
CLA H102 H H 0.000 22.635 65.619 19.400
CLA C11 C CH2 0.000 24.332 64.373 18.983
CLA H111 H H 0.000 24.084 63.586 19.699
CLA H112 H H 0.000 25.417 64.444 18.884
CLA C12 C CH2 0.000 23.717 64.042 17.629
CLA H121 H H 0.000 23.580 65.000 17.124
CLA H122 H H 0.000 22.741 63.603 17.846
CLA C13 C CH1 0.000 24.516 63.094 16.723
CLA H13 H H 0.000 23.903 62.913 15.829
CLA C14 C CH3 0.000 24.753 61.731 17.384
CLA H143 H H 0.000 25.297 61.863 18.284
CLA H142 H H 0.000 23.821 61.274 17.600
CLA H141 H H 0.000 25.306 61.109 16.727
CLA C15 C CH2 0.000 25.824 63.759 16.243
CLA H151 H H 0.000 26.165 63.172 15.388
CLA H152 H H 0.000 26.537 63.652 17.064
CLA C16 C CH2 0.000 25.720 65.226 15.846
CLA H161 H H 0.000 26.738 65.611 15.760
CLA H162 H H 0.000 25.204 65.745 16.657
CLA C17 C CH2 0.000 24.979 65.456 14.544
CLA H171 H H 0.000 23.972 65.052 14.669
CLA H172 H H 0.000 25.503 64.891 13.770
CLA C18 C CH1 0.000 24.892 66.933 14.132
CLA H18 H H 0.000 25.917 67.324 14.059
CLA C20 C CH3 0.000 24.157 67.752 15.163
CLA H203 H H 0.000 23.175 67.374 15.274
CLA H202 H H 0.000 24.668 67.691 16.087
CLA H201 H H 0.000 24.117 68.760 14.844
CLA C19 C CH3 0.000 24.229 67.109 12.780
CLA H193 H H 0.000 24.789 66.593 12.045
CLA H192 H H 0.000 23.246 66.717 12.817
CLA H191 H H 0.000 24.191 68.139 12.539
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
CLA O1D n/a CGD START
CLA CGD O1D CBD .
CLA O2D CGD CED .
CLA CED O2D HED1 .
CLA HED3 CED . .
CLA HED2 CED . .
CLA HED1 CED . .
CLA CBD CGD CHA .
CLA HBD CBD . .
CLA CAD CBD C3D .
CLA OBD CAD . .
CLA C3D CAD C4D .
CLA C2D C3D C1D .
CLA CMD C2D HMD1 .
CLA HMD3 CMD . .
CLA HMD2 CMD . .
CLA HMD1 CMD . .
CLA C1D C2D CHD .
CLA CHD C1D HHD .
CLA HHD CHD . .
CLA C4D C3D ND .
CLA ND C4D MG .
CLA MG ND NB .
CLA NC MG C4C .
CLA C4C NC C3C .
CLA C3C C4C C2C .
CLA CAC C3C CBC .
CLA HAC1 CAC . .
CLA HAC2 CAC . .
CLA CBC CAC HBC1 .
CLA HBC3 CBC . .
CLA HBC2 CBC . .
CLA HBC1 CBC . .
CLA C2C C3C C1C .
CLA CMC C2C HMC1 .
CLA HMC3 CMC . .
CLA HMC2 CMC . .
CLA HMC1 CMC . .
CLA C1C C2C CHC .
CLA CHC C1C HHC .
CLA HHC CHC . .
CLA NB MG C4B .
CLA C4B NB C3B .
CLA C3B C4B C2B .
CLA CAB C3B CBB .
CLA HAB CAB . .
CLA CBB CAB HBB1 .
CLA HBB2 CBB . .
CLA HBB1 CBB . .
CLA C2B C3B C1B .
CLA CMB C2B HMB1 .
CLA HMB3 CMB . .
CLA HMB2 CMB . .
CLA HMB1 CMB . .
CLA C1B C2B CHB .
CLA CHB C1B HHB .
CLA HHB CHB . .
CLA CHA CBD C1A .
CLA C1A CHA NA .
CLA NA C1A C4A .
CLA C4A NA C3A .
CLA C3A C4A C2A .
CLA H3A C3A . .
CLA CMA C3A HMA1 .
CLA HMA3 CMA . .
CLA HMA2 CMA . .
CLA HMA1 CMA . .
CLA C2A C3A CAA .
CLA H2A C2A . .
CLA CAA C2A CBA .
CLA HAA1 CAA . .
CLA HAA2 CAA . .
CLA CBA CAA CGA .
CLA HBA1 CBA . .
CLA HBA2 CBA . .
CLA CGA CBA O2A .
CLA O1A CGA . .
CLA O2A CGA C1 .
CLA C1 O2A C2 .
CLA H11 C1 . .
CLA H12 C1 . .
CLA C2 C1 C3 .
CLA H2 C2 . .
CLA C3 C2 C5 .
CLA C4 C3 H41 .
CLA H43 C4 . .
CLA H42 C4 . .
CLA H41 C4 . .
CLA C5 C3 C6 .
CLA H51 C5 . .
CLA H52 C5 . .
CLA C6 C5 C7 .
CLA H61 C6 . .
CLA H62 C6 . .
CLA C7 C6 C8 .
CLA H71 C7 . .
CLA H72 C7 . .
CLA C8 C7 C10 .
CLA H8 C8 . .
CLA C9 C8 H91 .
CLA H93 C9 . .
CLA H92 C9 . .
CLA H91 C9 . .
CLA C10 C8 C11 .
CLA H101 C10 . .
CLA H102 C10 . .
CLA C11 C10 C12 .
CLA H111 C11 . .
CLA H112 C11 . .
CLA C12 C11 C13 .
CLA H121 C12 . .
CLA H122 C12 . .
CLA C13 C12 C15 .
CLA H13 C13 . .
CLA C14 C13 H141 .
CLA H143 C14 . .
CLA H142 C14 . .
CLA H141 C14 . .
CLA C15 C13 C16 .
CLA H151 C15 . .
CLA H152 C15 . .
CLA C16 C15 C17 .
CLA H161 C16 . .
CLA H162 C16 . .
CLA C17 C16 C18 .
CLA H171 C17 . .
CLA H172 C17 . .
CLA C18 C17 C19 .
CLA H18 C18 . .
CLA C20 C18 H201 .
CLA H203 C20 . .
CLA H202 C20 . .
CLA H201 C20 . .
CLA C19 C18 H191 .
CLA H193 C19 . .
CLA H192 C19 . .
CLA H191 C19 . END
CLA MG NA . ADD
CLA CHA C4D . ADD
CLA CHB C4A . ADD
CLA CHC C4B . ADD
CLA CHD C4C . ADD
CLA C1A C2A . ADD
CLA NB C1B . ADD
CLA NC C1C . ADD
CLA 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
CLA MG NA single 1.955 0.020
CLA NB MG single 2.035 0.020
CLA NC MG single 2.035 0.020
CLA MG ND single 2.045 0.020
CLA C1A CHA single 1.490 0.020
CLA CHA C4D double 1.490 0.020
CLA CHA CBD single 1.480 0.020
CLA CHB C4A double 1.340 0.020
CLA CHB C1B single 1.483 0.020
CLA HHB CHB single 1.077 0.020
CLA CHC C4B single 1.483 0.020
CLA CHC C1C double 1.483 0.020
CLA HHC CHC single 1.077 0.020
CLA CHD C4C single 1.483 0.020
CLA CHD C1D double 1.483 0.020
CLA HHD CHD single 1.077 0.020
CLA NA C1A double 1.260 0.020
CLA C4A NA single 1.330 0.020
CLA C1A C2A single 1.500 0.020
CLA C2A C3A single 1.524 0.020
CLA CAA C2A single 1.524 0.020
CLA H2A C2A single 1.099 0.020
CLA C3A C4A single 1.500 0.020
CLA CMA C3A single 1.524 0.020
CLA H3A C3A single 1.099 0.020
CLA HMA1 CMA single 1.059 0.020
CLA HMA2 CMA single 1.059 0.020
CLA HMA3 CMA single 1.059 0.020
CLA CBA CAA single 1.524 0.020
CLA HAA1 CAA single 1.092 0.020
CLA HAA2 CAA single 1.092 0.020
CLA CGA CBA single 1.510 0.020
CLA HBA1 CBA single 1.092 0.020
CLA HBA2 CBA single 1.092 0.020
CLA O1A CGA deloc 1.220 0.020
CLA O2A CGA deloc 1.454 0.020
CLA C1 O2A single 1.426 0.020
CLA NB C1B single 1.337 0.020
CLA C4B NB single 1.337 0.020
CLA C1B C2B double 1.490 0.020
CLA C2B C3B single 1.490 0.020
CLA CMB C2B single 1.506 0.020
CLA C3B C4B double 1.490 0.020
CLA CAB C3B single 1.483 0.020
CLA HMB1 CMB single 1.059 0.020
CLA HMB2 CMB single 1.059 0.020
CLA HMB3 CMB single 1.059 0.020
CLA CBB CAB double 1.320 0.020
CLA HAB CAB single 1.077 0.020
CLA HBB1 CBB single 1.077 0.020
CLA HBB2 CBB single 1.077 0.020
CLA NC C1C single 1.337 0.020
CLA C4C NC double 1.337 0.020
CLA C1C C2C single 1.490 0.020
CLA C2C C3C double 1.490 0.020
CLA CMC C2C single 1.506 0.020
CLA C3C C4C single 1.490 0.020
CLA CAC C3C single 1.510 0.020
CLA HMC1 CMC single 1.059 0.020
CLA HMC2 CMC single 1.059 0.020
CLA HMC3 CMC single 1.059 0.020
CLA CBC CAC single 1.513 0.020
CLA HAC1 CAC single 1.092 0.020
CLA HAC2 CAC single 1.092 0.020
CLA HBC1 CBC single 1.059 0.020
CLA HBC2 CBC single 1.059 0.020
CLA HBC3 CBC single 1.059 0.020
CLA ND C1D single 1.455 0.020
CLA ND C4D single 1.405 0.020
CLA C1D C2D single 1.490 0.020
CLA C2D C3D double 1.490 0.020
CLA CMD C2D single 1.506 0.020
CLA C4D C3D single 1.390 0.020
CLA C3D CAD single 1.490 0.020
CLA HMD1 CMD single 1.059 0.020
CLA HMD2 CMD single 1.059 0.020
CLA HMD3 CMD single 1.059 0.020
CLA OBD CAD double 1.285 0.020
CLA CAD CBD single 1.480 0.020
CLA CBD CGD single 1.500 0.020
CLA HBD CBD single 1.099 0.020
CLA CGD O1D deloc 1.220 0.020
CLA O2D CGD deloc 1.454 0.020
CLA CED O2D single 1.426 0.020
CLA HED1 CED single 1.059 0.020
CLA HED2 CED single 1.059 0.020
CLA HED3 CED single 1.059 0.020
CLA C2 C1 single 1.510 0.020
CLA H11 C1 single 1.092 0.020
CLA H12 C1 single 1.092 0.020
CLA C3 C2 double 1.340 0.020
CLA H2 C2 single 1.077 0.020
CLA C4 C3 single 1.500 0.020
CLA C5 C3 single 1.510 0.020
CLA H41 C4 single 1.059 0.020
CLA H42 C4 single 1.059 0.020
CLA H43 C4 single 1.059 0.020
CLA C6 C5 single 1.524 0.020
CLA H51 C5 single 1.092 0.020
CLA H52 C5 single 1.092 0.020
CLA C7 C6 single 1.524 0.020
CLA H61 C6 single 1.092 0.020
CLA H62 C6 single 1.092 0.020
CLA C8 C7 single 1.524 0.020
CLA H71 C7 single 1.092 0.020
CLA H72 C7 single 1.092 0.020
CLA C9 C8 single 1.524 0.020
CLA C10 C8 single 1.524 0.020
CLA H8 C8 single 1.099 0.020
CLA H91 C9 single 1.059 0.020
CLA H92 C9 single 1.059 0.020
CLA H93 C9 single 1.059 0.020
CLA C11 C10 single 1.524 0.020
CLA H101 C10 single 1.092 0.020
CLA H102 C10 single 1.092 0.020
CLA C12 C11 single 1.524 0.020
CLA H111 C11 single 1.092 0.020
CLA H112 C11 single 1.092 0.020
CLA C13 C12 single 1.524 0.020
CLA H121 C12 single 1.092 0.020
CLA H122 C12 single 1.092 0.020
CLA C14 C13 single 1.524 0.020
CLA C15 C13 single 1.524 0.020
CLA H13 C13 single 1.099 0.020
CLA H141 C14 single 1.059 0.020
CLA H142 C14 single 1.059 0.020
CLA H143 C14 single 1.059 0.020
CLA C16 C15 single 1.524 0.020
CLA H151 C15 single 1.092 0.020
CLA H152 C15 single 1.092 0.020
CLA C17 C16 single 1.524 0.020
CLA H161 C16 single 1.092 0.020
CLA H162 C16 single 1.092 0.020
CLA C18 C17 single 1.524 0.020
CLA H171 C17 single 1.092 0.020
CLA H172 C17 single 1.092 0.020
CLA C19 C18 single 1.524 0.020
CLA C20 C18 single 1.524 0.020
CLA H18 C18 single 1.099 0.020
CLA H191 C19 single 1.059 0.020
CLA H192 C19 single 1.059 0.020
CLA H193 C19 single 1.059 0.020
CLA H201 C20 single 1.059 0.020
CLA H202 C20 single 1.059 0.020
CLA 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
CLA O1D CGD O2D 119.000 3.000
CLA O1D CGD CBD 120.500 3.000
CLA O2D CGD CBD 120.000 3.000
CLA CGD O2D CED 120.000 3.000
CLA O2D CED HED3 109.470 3.000
CLA O2D CED HED2 109.470 3.000
CLA O2D CED HED1 109.470 3.000
CLA HED3 CED HED2 109.470 3.000
CLA HED3 CED HED1 109.470 3.000
CLA HED2 CED HED1 109.470 3.000
CLA CGD CBD HBD 108.810 3.000
CLA CGD CBD CAD 109.500 3.000
CLA CGD CBD CHA 109.500 3.000
CLA HBD CBD CAD 109.470 3.000
CLA HBD CBD CHA 109.470 3.000
CLA CAD CBD CHA 109.500 3.000
CLA CBD CAD OBD 108.000 3.000
CLA CBD CAD C3D 108.000 3.000
CLA OBD CAD C3D 108.000 3.000
CLA CAD C3D C2D 108.000 3.000
CLA CAD C3D C4D 108.000 3.000
CLA C2D C3D C4D 108.000 3.000
CLA C3D C2D CMD 108.000 3.000
CLA C3D C2D C1D 108.000 3.000
CLA CMD C2D C1D 126.000 3.000
CLA C2D CMD HMD3 109.470 3.000
CLA C2D CMD HMD2 109.470 3.000
CLA C2D CMD HMD1 109.470 3.000
CLA HMD3 CMD HMD2 109.470 3.000
CLA HMD3 CMD HMD1 109.470 3.000
CLA HMD2 CMD HMD1 109.470 3.000
CLA C2D C1D CHD 117.000 3.000
CLA C2D C1D ND 108.000 3.000
CLA CHD C1D ND 108.000 3.000
CLA C1D CHD HHD 120.000 3.000
CLA C1D CHD C4C 120.000 3.000
CLA HHD CHD C4C 120.000 3.000
CLA C3D C4D ND 108.000 3.000
CLA C3D C4D CHA 108.000 3.000
CLA ND C4D CHA 108.000 3.000
CLA C4D ND MG 109.500 3.000
CLA C4D ND C1D 109.500 3.000
CLA MG ND C1D 109.500 3.000
CLA ND MG NC 90.000 3.000
CLA ND MG NB 90.000 3.000
CLA ND MG NA 90.000 3.000
CLA NC MG NB 90.000 3.000
CLA NC MG NA 90.000 3.000
CLA NB MG NA 90.000 3.000
CLA MG NC C4C 126.000 3.000
CLA MG NC C1C 126.000 3.000
CLA C4C NC C1C 108.000 3.000
CLA NC C4C C3C 108.000 3.000
CLA NC C4C CHD 108.000 3.000
CLA C3C C4C CHD 117.000 3.000
CLA C4C C3C CAC 126.000 3.000
CLA C4C C3C C2C 108.000 3.000
CLA CAC C3C C2C 126.000 3.000
CLA C3C CAC HAC1 109.470 3.000
CLA C3C CAC HAC2 109.470 3.000
CLA C3C CAC CBC 109.470 3.000
CLA HAC1 CAC HAC2 107.900 3.000
CLA HAC1 CAC CBC 109.470 3.000
CLA HAC2 CAC CBC 109.470 3.000
CLA CAC CBC HBC3 109.470 3.000
CLA CAC CBC HBC2 109.470 3.000
CLA CAC CBC HBC1 109.470 3.000
CLA HBC3 CBC HBC2 109.470 3.000
CLA HBC3 CBC HBC1 109.470 3.000
CLA HBC2 CBC HBC1 109.470 3.000
CLA C3C C2C CMC 126.000 3.000
CLA C3C C2C C1C 108.000 3.000
CLA CMC C2C C1C 126.000 3.000
CLA C2C CMC HMC3 109.470 3.000
CLA C2C CMC HMC2 109.470 3.000
CLA C2C CMC HMC1 109.470 3.000
CLA HMC3 CMC HMC2 109.470 3.000
CLA HMC3 CMC HMC1 109.470 3.000
CLA HMC2 CMC HMC1 109.470 3.000
CLA C2C C1C CHC 117.000 3.000
CLA C2C C1C NC 108.000 3.000
CLA CHC C1C NC 108.000 3.000
CLA C1C CHC HHC 120.000 3.000
CLA C1C CHC C4B 120.000 3.000
CLA HHC CHC C4B 120.000 3.000
CLA MG NB C4B 126.000 3.000
CLA MG NB C1B 126.000 3.000
CLA C4B NB C1B 108.000 3.000
CLA NB C4B C3B 108.000 3.000
CLA NB C4B CHC 108.000 3.000
CLA C3B C4B CHC 117.000 3.000
CLA C4B C3B CAB 117.000 3.000
CLA C4B C3B C2B 108.000 3.000
CLA CAB C3B C2B 117.000 3.000
CLA C3B CAB HAB 120.000 3.000
CLA C3B CAB CBB 120.000 3.000
CLA HAB CAB CBB 120.000 3.000
CLA CAB CBB HBB2 120.000 3.000
CLA CAB CBB HBB1 120.000 3.000
CLA HBB2 CBB HBB1 120.000 3.000
CLA C3B C2B CMB 126.000 3.000
CLA C3B C2B C1B 108.000 3.000
CLA CMB C2B C1B 126.000 3.000
CLA C2B CMB HMB3 109.470 3.000
CLA C2B CMB HMB2 109.470 3.000
CLA C2B CMB HMB1 109.470 3.000
CLA HMB3 CMB HMB2 109.470 3.000
CLA HMB3 CMB HMB1 109.470 3.000
CLA HMB2 CMB HMB1 109.470 3.000
CLA C2B C1B CHB 117.000 3.000
CLA C2B C1B NB 108.000 3.000
CLA CHB C1B NB 108.000 3.000
CLA C1B CHB HHB 120.000 3.000
CLA C1B CHB C4A 120.000 3.000
CLA HHB CHB C4A 120.000 3.000
CLA CBD CHA C1A 108.000 3.000
CLA CBD CHA C4D 108.000 3.000
CLA C1A CHA C4D 108.000 3.000
CLA CHA C1A NA 120.000 3.000
CLA CHA C1A C2A 120.000 3.000
CLA NA C1A C2A 116.500 3.000
CLA C1A NA C4A 120.000 3.000
CLA C1A NA MG 120.000 3.000
CLA C4A NA MG 120.000 3.000
CLA NA C4A C3A 116.500 3.000
CLA NA C4A CHB 116.500 3.000
CLA C3A C4A CHB 120.000 3.000
CLA C4A C3A H3A 108.810 3.000
CLA C4A C3A CMA 109.470 3.000
CLA C4A C3A C2A 109.470 3.000
CLA H3A C3A CMA 108.340 3.000
CLA H3A C3A C2A 108.340 3.000
CLA CMA C3A C2A 111.000 3.000
CLA C3A CMA HMA3 109.470 3.000
CLA C3A CMA HMA2 109.470 3.000
CLA C3A CMA HMA1 109.470 3.000
CLA HMA3 CMA HMA2 109.470 3.000
CLA HMA3 CMA HMA1 109.470 3.000
CLA HMA2 CMA HMA1 109.470 3.000
CLA C3A C2A H2A 108.340 3.000
CLA C3A C2A CAA 111.000 3.000
CLA C3A C2A C1A 109.470 3.000
CLA H2A C2A CAA 108.340 3.000
CLA H2A C2A C1A 108.810 3.000
CLA CAA C2A C1A 109.470 3.000
CLA C2A CAA HAA1 109.470 3.000
CLA C2A CAA HAA2 109.470 3.000
CLA C2A CAA CBA 111.000 3.000
CLA HAA1 CAA HAA2 107.900 3.000
CLA HAA1 CAA CBA 109.470 3.000
CLA HAA2 CAA CBA 109.470 3.000
CLA CAA CBA HBA1 109.470 3.000
CLA CAA CBA HBA2 109.470 3.000
CLA CAA CBA CGA 109.470 3.000
CLA HBA1 CBA HBA2 107.900 3.000
CLA HBA1 CBA CGA 109.470 3.000
CLA HBA2 CBA CGA 109.470 3.000
CLA CBA CGA O1A 120.500 3.000
CLA CBA CGA O2A 120.000 3.000
CLA O1A CGA O2A 119.000 3.000
CLA CGA O2A C1 120.000 3.000
CLA O2A C1 H11 109.470 3.000
CLA O2A C1 H12 109.470 3.000
CLA O2A C1 C2 109.500 3.000
CLA H11 C1 H12 107.900 3.000
CLA H11 C1 C2 109.470 3.000
CLA H12 C1 C2 109.470 3.000
CLA C1 C2 H2 120.000 3.000
CLA C1 C2 C3 120.500 3.000
CLA H2 C2 C3 120.000 3.000
CLA C2 C3 C4 120.000 3.000
CLA C2 C3 C5 120.000 3.000
CLA C4 C3 C5 120.000 3.000
CLA C3 C4 H43 109.470 3.000
CLA C3 C4 H42 109.470 3.000
CLA C3 C4 H41 109.470 3.000
CLA H43 C4 H42 109.470 3.000
CLA H43 C4 H41 109.470 3.000
CLA H42 C4 H41 109.470 3.000
CLA C3 C5 H51 109.470 3.000
CLA C3 C5 H52 109.470 3.000
CLA C3 C5 C6 109.470 3.000
CLA H51 C5 H52 107.900 3.000
CLA H51 C5 C6 109.470 3.000
CLA H52 C5 C6 109.470 3.000
CLA C5 C6 H61 109.470 3.000
CLA C5 C6 H62 109.470 3.000
CLA C5 C6 C7 111.000 3.000
CLA H61 C6 H62 107.900 3.000
CLA H61 C6 C7 109.470 3.000
CLA H62 C6 C7 109.470 3.000
CLA C6 C7 H71 109.470 3.000
CLA C6 C7 H72 109.470 3.000
CLA C6 C7 C8 111.000 3.000
CLA H71 C7 H72 107.900 3.000
CLA H71 C7 C8 109.470 3.000
CLA H72 C7 C8 109.470 3.000
CLA C7 C8 H8 108.340 3.000
CLA C7 C8 C9 111.000 3.000
CLA C7 C8 C10 109.470 3.000
CLA H8 C8 C9 108.340 3.000
CLA H8 C8 C10 108.340 3.000
CLA C9 C8 C10 111.000 3.000
CLA C8 C9 H93 109.470 3.000
CLA C8 C9 H92 109.470 3.000
CLA C8 C9 H91 109.470 3.000
CLA H93 C9 H92 109.470 3.000
CLA H93 C9 H91 109.470 3.000
CLA H92 C9 H91 109.470 3.000
CLA C8 C10 H101 109.470 3.000
CLA C8 C10 H102 109.470 3.000
CLA C8 C10 C11 111.000 3.000
CLA H101 C10 H102 107.900 3.000
CLA H101 C10 C11 109.470 3.000
CLA H102 C10 C11 109.470 3.000
CLA C10 C11 H111 109.470 3.000
CLA C10 C11 H112 109.470 3.000
CLA C10 C11 C12 111.000 3.000
CLA H111 C11 H112 107.900 3.000
CLA H111 C11 C12 109.470 3.000
CLA H112 C11 C12 109.470 3.000
CLA C11 C12 H121 109.470 3.000
CLA C11 C12 H122 109.470 3.000
CLA C11 C12 C13 111.000 3.000
CLA H121 C12 H122 107.900 3.000
CLA H121 C12 C13 109.470 3.000
CLA H122 C12 C13 109.470 3.000
CLA C12 C13 H13 108.340 3.000
CLA C12 C13 C14 111.000 3.000
CLA C12 C13 C15 109.470 3.000
CLA H13 C13 C14 108.340 3.000
CLA H13 C13 C15 108.340 3.000
CLA C14 C13 C15 111.000 3.000
CLA C13 C14 H143 109.470 3.000
CLA C13 C14 H142 109.470 3.000
CLA C13 C14 H141 109.470 3.000
CLA H143 C14 H142 109.470 3.000
CLA H143 C14 H141 109.470 3.000
CLA H142 C14 H141 109.470 3.000
CLA C13 C15 H151 109.470 3.000
CLA C13 C15 H152 109.470 3.000
CLA C13 C15 C16 111.000 3.000
CLA H151 C15 H152 107.900 3.000
CLA H151 C15 C16 109.470 3.000
CLA H152 C15 C16 109.470 3.000
CLA C15 C16 H161 109.470 3.000
CLA C15 C16 H162 109.470 3.000
CLA C15 C16 C17 111.000 3.000
CLA H161 C16 H162 107.900 3.000
CLA H161 C16 C17 109.470 3.000
CLA H162 C16 C17 109.470 3.000
CLA C16 C17 H171 109.470 3.000
CLA C16 C17 H172 109.470 3.000
CLA C16 C17 C18 111.000 3.000
CLA H171 C17 H172 107.900 3.000
CLA H171 C17 C18 109.470 3.000
CLA H172 C17 C18 109.470 3.000
CLA C17 C18 H18 108.340 3.000
CLA C17 C18 C20 111.000 3.000
CLA C17 C18 C19 111.000 3.000
CLA H18 C18 C20 108.340 3.000
CLA H18 C18 C19 108.340 3.000
CLA C20 C18 C19 111.000 3.000
CLA C18 C20 H203 109.470 3.000
CLA C18 C20 H202 109.470 3.000
CLA C18 C20 H201 109.470 3.000
CLA H203 C20 H202 109.470 3.000
CLA H203 C20 H201 109.470 3.000
CLA H202 C20 H201 109.470 3.000
CLA C18 C19 H193 109.470 3.000
CLA C18 C19 H192 109.470 3.000
CLA C18 C19 H191 109.470 3.000
CLA H193 C19 H192 109.470 3.000
CLA H193 C19 H191 109.470 3.000
CLA 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
CLA var_1 O1D CGD O2D CED 5.404 20.000 1
CLA var_2 CGD O2D CED HED1 -179.970 20.000 1
CLA var_3 O1D CGD CBD CHA 11.365 20.000 3
CLA CONST_1 CGD CBD CAD C3D 0.000 0.000 0
CLA CONST_2 CBD CAD C3D C4D -9.633 0.000 0
CLA CONST_3 CAD C3D C2D C1D -176.431 0.000 0
CLA var_4 C3D C2D CMD HMD1 0.346 20.000 1
CLA CONST_4 C3D C2D C1D CHD 180.000 0.000 0
CLA var_5 C2D C1D CHD C4C 174.837 20.000 1
CLA var_6 C1D CHD C4C NC -0.611 20.000 1
CLA CONST_5 CAD C3D C4D ND -179.304 0.000 0
CLA CONST_6 C3D C4D ND MG 0.000 0.000 0
CLA CONST_7 C4D ND C1D C2D 3.744 0.000 0
CLA var_7 C4D ND MG NB 100.727 20.000 1
CLA var_8 ND MG NA C1A -12.812 20.000 1
CLA var_9 ND MG NC C4C 12.615 20.000 1
CLA CONST_8 MG NC C1C C2C -170.675 0.000 0
CLA CONST_9 MG NC C4C C3C 172.599 0.000 0
CLA CONST_10 NC C4C C3C C2C 0.000 0.000 0
CLA var_10 C4C C3C CAC CBC 102.317 20.000 2
CLA var_11 C3C CAC CBC HBC1 -179.932 20.000 3
CLA CONST_11 C4C C3C C2C C1C 0.000 0.000 0
CLA var_12 C3C C2C CMC HMC1 1.690 20.000 1
CLA CONST_12 C3C C2C C1C CHC 180.000 0.000 0
CLA var_13 C2C C1C CHC C4B -179.283 20.000 1
CLA var_14 C1C CHC C4B NB 1.634 20.000 1
CLA var_15 ND MG NB C4B 94.164 20.000 1
CLA CONST_13 MG NB C1B C2B -167.410 0.000 0
CLA CONST_14 MG NB C4B C3B 166.865 0.000 0
CLA CONST_15 NB C4B C3B C2B 0.000 0.000 0
CLA var_16 C4B C3B CAB CBB 4.619 20.000 1
CLA CONST_16 C3B CAB CBB HBB1 0.001 0.000 0
CLA CONST_17 C4B C3B C2B C1B 0.000 0.000 0
CLA var_17 C3B C2B CMB HMB1 -1.369 20.000 1
CLA CONST_18 C3B C2B C1B CHB 180.000 0.000 0
CLA var_18 C2B C1B CHB C4A 176.446 20.000 1
CLA var_19 C1B CHB C4A NA -1.355 20.000 1
CLA var_20 CGD CBD CHA C1A 54.851 20.000 1
CLA CONST_19 CBD CHA C4D C3D 4.461 0.000 0
CLA var_21 CBD CHA C1A NA 178.670 20.000 1
CLA var_22 CHA C1A C2A C3A -177.426 20.000 3
CLA CONST_20 CHA C1A NA C4A 180.000 0.000 0
CLA CONST_21 C1A NA C4A C3A 0.000 0.000 0
CLA var_23 NA C4A C3A C2A 8.644 20.000 3
CLA var_24 C4A C3A CMA HMA1 -65.476 20.000 3
CLA var_25 C4A C3A C2A CAA 113.720 20.000 3
CLA var_26 C3A C2A CAA CBA 69.873 20.000 3
CLA var_27 C2A CAA CBA CGA 55.606 20.000 3
CLA var_28 CAA CBA CGA O2A -120.523 20.000 3
CLA var_29 CBA CGA O2A C1 166.927 20.000 1
CLA var_30 CGA O2A C1 C2 -80.006 20.000 1
CLA var_31 O2A C1 C2 C3 -101.781 20.000 1
CLA CONST_22 C1 C2 C3 C5 -177.177 0.000 0
CLA var_32 C2 C3 C4 H41 -179.929 20.000 1
CLA var_33 C2 C3 C5 C6 75.542 20.000 3
CLA var_34 C3 C5 C6 C7 97.580 20.000 3
CLA var_35 C5 C6 C7 C8 -178.374 20.000 3
CLA var_36 C6 C7 C8 C10 70.135 20.000 3
CLA var_37 C7 C8 C9 H91 179.957 20.000 3
CLA var_38 C7 C8 C10 C11 56.328 20.000 3
CLA var_39 C8 C10 C11 C12 176.669 20.000 3
CLA var_40 C10 C11 C12 C13 156.131 20.000 3
CLA var_41 C11 C12 C13 C15 -67.452 20.000 3
CLA var_42 C12 C13 C14 H141 179.977 20.000 3
CLA var_43 C12 C13 C15 C16 -41.015 20.000 3
CLA var_44 C13 C15 C16 C17 -71.688 20.000 3
CLA var_45 C15 C16 C17 C18 -179.126 20.000 3
CLA var_46 C16 C17 C18 C19 176.038 20.000 3
CLA var_47 C17 C18 C20 H201 -179.934 20.000 3
CLA var_48 C17 C18 C19 H191 179.982 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
CLA chir_01 C2A C1A C3A CAA positiv
CLA chir_02 C3A C2A C4A CMA negativ
CLA chir_03 ND MG C1D C4D positiv
CLA chir_04 CBD CHA CAD CGD positiv
CLA chir_05 C8 C7 C9 C10 negativ
CLA chir_06 C13 C12 C14 C15 positiv
CLA chir_07 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
CLA plan-1 CHA 0.020
CLA plan-1 C1A 0.020
CLA plan-1 C4D 0.020
CLA plan-1 CBD 0.020
CLA plan-1 CAD 0.020
CLA plan-1 ND 0.020
CLA plan-1 C3D 0.020
CLA plan-1 OBD 0.020
CLA plan-1 C1D 0.020
CLA plan-1 C2D 0.020
CLA plan-1 CHD 0.020
CLA plan-1 CMD 0.020
CLA plan-1 HHD 0.020
CLA plan-2 CHB 0.020
CLA plan-2 C4A 0.020
CLA plan-2 C1B 0.020
CLA plan-2 HHB 0.020
CLA plan-3 CHC 0.020
CLA plan-3 C4B 0.020
CLA plan-3 C1C 0.020
CLA plan-3 HHC 0.020
CLA plan-4 CHD 0.020
CLA plan-4 C4C 0.020
CLA plan-4 C1D 0.020
CLA plan-4 HHD 0.020
CLA plan-5 NA 0.020
CLA plan-5 MG 0.020
CLA plan-5 C1A 0.020
CLA plan-5 C4A 0.020
CLA plan-6 C1A 0.020
CLA plan-6 CHA 0.020
CLA plan-6 NA 0.020
CLA plan-6 C2A 0.020
CLA plan-7 C4A 0.020
CLA plan-7 CHB 0.020
CLA plan-7 NA 0.020
CLA plan-7 C3A 0.020
CLA plan-7 HHB 0.020
CLA plan-8 CGA 0.020
CLA plan-8 CBA 0.020
CLA plan-8 O1A 0.020
CLA plan-8 O2A 0.020
CLA plan-9 NB 0.020
CLA plan-9 MG 0.020
CLA plan-9 C1B 0.020
CLA plan-9 C4B 0.020
CLA plan-9 C2B 0.020
CLA plan-9 C3B 0.020
CLA plan-9 CHB 0.020
CLA plan-9 CMB 0.020
CLA plan-9 CAB 0.020
CLA plan-9 CHC 0.020
CLA plan-9 HHB 0.020
CLA plan-9 HAB 0.020
CLA plan-9 HHC 0.020
CLA plan-10 CAB 0.020
CLA plan-10 C3B 0.020
CLA plan-10 CBB 0.020
CLA plan-10 HAB 0.020
CLA plan-10 HBB1 0.020
CLA plan-10 HBB2 0.020
CLA plan-11 NC 0.020
CLA plan-11 MG 0.020
CLA plan-11 C1C 0.020
CLA plan-11 C4C 0.020
CLA plan-11 C2C 0.020
CLA plan-11 C3C 0.020
CLA plan-11 CHC 0.020
CLA plan-11 CMC 0.020
CLA plan-11 CAC 0.020
CLA plan-11 CHD 0.020
CLA plan-11 HHC 0.020
CLA plan-11 HHD 0.020
CLA plan-12 CGD 0.020
CLA plan-12 CBD 0.020
CLA plan-12 O1D 0.020
CLA plan-12 O2D 0.020
CLA plan-13 C2 0.020
CLA plan-13 C1 0.020
CLA plan-13 C3 0.020
CLA plan-13 H2 0.020
CLA plan-13 C4 0.020
CLA plan-13 C5 0.020
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