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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
CYC CYC 'PHYCOCYANOBILIN ' non-polymer 81 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CYC
#
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
CYC O2D O OC -0.500 0.000 0.000 0.000
CYC CGD C C 0.000 -0.792 -0.895 0.369
CYC O1D O OC -0.500 -0.441 -2.095 0.332
CYC CBD C CH2 0.000 -2.170 -0.528 0.856
CYC HBD1 H H 0.000 -2.709 -0.006 0.062
CYC HBD2 H H 0.000 -2.085 0.126 1.726
CYC CAD C CH2 0.000 -2.931 -1.798 1.242
CYC HAD1 H H 0.000 -2.390 -2.319 2.035
CYC HAD2 H H 0.000 -3.014 -2.451 0.370
CYC C3D C CR5 0.000 -4.308 -1.430 1.729
CYC C2D C CR5 0.000 -4.662 -1.143 3.029
CYC CMD C CH3 0.000 -3.740 -1.147 4.220
CYC HMD3 H H 0.000 -4.287 -1.406 5.089
CYC HMD2 H H 0.000 -2.967 -1.855 4.065
CYC HMD1 H H 0.000 -3.318 -0.184 4.342
CYC C1D C CR5 0.000 -6.028 -0.858 3.049
CYC CHD C C1 0.000 -6.785 -0.517 4.196
CYC HHD H H 0.000 -6.289 -0.166 5.084
CYC C4C C C 0.000 -8.129 -0.634 4.175
CYC C3C C CH1 0.000 -9.074 -0.161 5.258
CYC H3C H H 0.000 -8.995 0.927 5.391
CYC CAC C CH2 0.000 -8.787 -0.884 6.575
CYC HAC1 H H 0.000 -7.761 -0.676 6.888
CYC HAC2 H H 0.000 -8.911 -1.960 6.433
CYC CBC C CH3 0.000 -9.759 -0.394 7.649
CYC HBC3 H H 0.000 -9.610 0.642 7.820
CYC HBC2 H H 0.000 -10.757 -0.555 7.328
CYC HBC1 H H 0.000 -9.592 -0.925 8.551
CYC C2C C CH1 0.000 -10.468 -0.541 4.724
CYC H2C H H 0.000 -10.960 -1.251 5.404
CYC CMC C CH3 0.000 -11.332 0.709 4.539
CYC HMC3 H H 0.000 -11.364 1.255 5.447
CYC HMC2 H H 0.000 -10.916 1.317 3.778
CYC HMC1 H H 0.000 -12.314 0.424 4.265
CYC C1C C C 0.000 -10.186 -1.195 3.391
CYC OC O O 0.000 -11.025 -1.642 2.639
CYC NC N NH1 0.000 -8.865 -1.204 3.168
CYC HC H H 0.000 -8.450 -1.595 2.335
CYC C4D C CR5 0.000 -5.462 -1.311 0.940
CYC ND N NR15 0.000 -6.510 -0.958 1.773
CYC HD H H 0.000 -7.495 -0.796 1.479
CYC CHA C C1 0.000 -5.539 -1.511 -0.432
CYC HHA H H 0.000 -4.760 -2.053 -0.942
CYC C1A C CR5 0.000 -6.636 -1.004 -1.157
CYC C2A C CR5 0.000 -6.929 -1.277 -2.514
CYC CAA C CH2 0.000 -6.137 -2.161 -3.444
CYC HAA1 H H 0.000 -6.809 -2.612 -4.177
CYC HAA2 H H 0.000 -5.647 -2.948 -2.867
CYC CBA C CH2 0.000 -5.080 -1.323 -4.167
CYC HBA1 H H 0.000 -4.409 -0.872 -3.433
CYC HBA2 H H 0.000 -5.572 -0.535 -4.741
CYC CGA C C 0.000 -4.289 -2.205 -5.097
CYC O2A O OC -0.500 -3.368 -1.719 -5.790
CYC O1A O OC -0.500 -4.553 -3.426 -5.176
CYC C3A C CR5 0.000 -8.066 -0.595 -2.815
CYC CMA C CH3 0.000 -8.775 -0.575 -4.145
CYC HMA3 H H 0.000 -8.121 -0.199 -4.889
CYC HMA2 H H 0.000 -9.074 -1.558 -4.402
CYC HMA1 H H 0.000 -9.630 0.047 -4.080
CYC C4A C CR5 0.000 -8.454 0.095 -1.644
CYC NA N NRD5 0.000 -7.573 -0.178 -0.683
CYC CHB C C1 0.000 -9.588 0.933 -1.515
CYC HHB H H 0.000 -10.303 1.000 -2.317
CYC C1B C CR5 0.000 -9.776 1.663 -0.362
CYC C2B C CR5 0.000 -10.849 2.539 -0.095
CYC CMB C CH3 0.000 -12.004 2.842 -1.015
CYC HMB3 H H 0.000 -12.912 2.562 -0.547
CYC HMB2 H H 0.000 -12.023 3.879 -1.230
CYC HMB1 H H 0.000 -11.890 2.298 -1.917
CYC C3B C CR5 0.000 -10.656 3.053 1.150
CYC CAB C CH2 0.000 -11.561 4.033 1.852
CYC HAB1 H H 0.000 -12.114 4.613 1.110
CYC HAB2 H H 0.000 -10.959 4.708 2.465
CYC CBB C CH3 0.000 -12.544 3.272 2.743
CYC HBB3 H H 0.000 -13.129 2.616 2.150
CYC HBB2 H H 0.000 -12.008 2.707 3.464
CYC HBB1 H H 0.000 -13.181 3.958 3.239
CYC C4B C CR5 0.000 -9.462 2.513 1.665
CYC OB O O 0.000 -8.983 2.762 2.758
CYC NB N NR15 0.000 -8.937 1.677 0.749
CYC HB H H 0.000 -8.056 1.135 0.854
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
CYC O2D n/a CGD START
CYC CGD O2D CBD .
CYC O1D CGD . .
CYC CBD CGD CAD .
CYC HBD1 CBD . .
CYC HBD2 CBD . .
CYC CAD CBD C3D .
CYC HAD1 CAD . .
CYC HAD2 CAD . .
CYC C3D CAD C4D .
CYC C2D C3D C1D .
CYC CMD C2D HMD1 .
CYC HMD3 CMD . .
CYC HMD2 CMD . .
CYC HMD1 CMD . .
CYC C1D C2D CHD .
CYC CHD C1D C4C .
CYC HHD CHD . .
CYC C4C CHD NC .
CYC C3C C4C C2C .
CYC H3C C3C . .
CYC CAC C3C CBC .
CYC HAC1 CAC . .
CYC HAC2 CAC . .
CYC CBC CAC HBC1 .
CYC HBC3 CBC . .
CYC HBC2 CBC . .
CYC HBC1 CBC . .
CYC C2C C3C C1C .
CYC H2C C2C . .
CYC CMC C2C HMC1 .
CYC HMC3 CMC . .
CYC HMC2 CMC . .
CYC HMC1 CMC . .
CYC C1C C2C OC .
CYC OC C1C . .
CYC NC C4C HC .
CYC HC NC . .
CYC C4D C3D CHA .
CYC ND C4D HD .
CYC HD ND . .
CYC CHA C4D C1A .
CYC HHA CHA . .
CYC C1A CHA C2A .
CYC C2A C1A C3A .
CYC CAA C2A CBA .
CYC HAA1 CAA . .
CYC HAA2 CAA . .
CYC CBA CAA CGA .
CYC HBA1 CBA . .
CYC HBA2 CBA . .
CYC CGA CBA O1A .
CYC O2A CGA . .
CYC O1A CGA . .
CYC C3A C2A C4A .
CYC CMA C3A HMA1 .
CYC HMA3 CMA . .
CYC HMA2 CMA . .
CYC HMA1 CMA . .
CYC C4A C3A CHB .
CYC NA C4A . .
CYC CHB C4A C1B .
CYC HHB CHB . .
CYC C1B CHB C2B .
CYC C2B C1B C3B .
CYC CMB C2B HMB1 .
CYC HMB3 CMB . .
CYC HMB2 CMB . .
CYC HMB1 CMB . .
CYC C3B C2B C4B .
CYC CAB C3B CBB .
CYC HAB1 CAB . .
CYC HAB2 CAB . .
CYC CBB CAB HBB1 .
CYC HBB3 CBB . .
CYC HBB2 CBB . .
CYC HBB1 CBB . .
CYC C4B C3B NB .
CYC OB C4B . .
CYC NB C4B HB .
CYC HB NB . END
CYC NA C1A . ADD
CYC NB C1B . ADD
CYC NC C1C . ADD
CYC 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
CYC C1A CHA double 1.483 0.020
CYC CHA C4D single 1.483 0.020
CYC HHA CHA single 1.077 0.020
CYC NA C1A single 1.350 0.020
CYC NA C4A double 1.350 0.020
CYC C2A C1A single 1.490 0.020
CYC C3A C2A double 1.490 0.020
CYC CAA C2A single 1.510 0.020
CYC C4A C3A single 1.490 0.020
CYC CMA C3A single 1.506 0.020
CYC CHB C4A single 1.483 0.020
CYC HMA1 CMA single 1.059 0.020
CYC HMA2 CMA single 1.059 0.020
CYC HMA3 CMA single 1.059 0.020
CYC CBA CAA single 1.524 0.020
CYC HAA1 CAA single 1.092 0.020
CYC HAA2 CAA single 1.092 0.020
CYC CGA CBA single 1.510 0.020
CYC HBA1 CBA single 1.092 0.020
CYC HBA2 CBA single 1.092 0.020
CYC O1A CGA deloc 1.250 0.020
CYC O2A CGA deloc 1.250 0.020
CYC C1B CHB double 1.483 0.020
CYC HHB CHB single 1.077 0.020
CYC NB C1B single 1.340 0.020
CYC NB C4B single 1.340 0.020
CYC HB NB single 1.040 0.020
CYC C2B C1B single 1.490 0.020
CYC C3B C2B double 1.490 0.020
CYC CMB C2B single 1.506 0.020
CYC C4B C3B single 1.490 0.020
CYC CAB C3B single 1.510 0.020
CYC OB C4B double 1.285 0.020
CYC HMB1 CMB single 1.059 0.020
CYC HMB2 CMB single 1.059 0.020
CYC HMB3 CMB single 1.059 0.020
CYC CBB CAB single 1.513 0.020
CYC HAB1 CAB single 1.092 0.020
CYC HAB2 CAB single 1.092 0.020
CYC HBB1 CBB single 1.059 0.020
CYC HBB2 CBB single 1.059 0.020
CYC HBB3 CBB single 1.059 0.020
CYC NC C1C single 1.330 0.020
CYC NC C4C single 1.330 0.020
CYC HC NC single 1.010 0.020
CYC C1C C2C single 1.500 0.020
CYC OC C1C double 1.220 0.020
CYC C2C C3C single 1.524 0.020
CYC CMC C2C single 1.524 0.020
CYC H2C C2C single 1.099 0.020
CYC C3C C4C single 1.500 0.020
CYC CAC C3C single 1.524 0.020
CYC H3C C3C single 1.099 0.020
CYC C4C CHD double 1.340 0.020
CYC HMC1 CMC single 1.059 0.020
CYC HMC2 CMC single 1.059 0.020
CYC HMC3 CMC single 1.059 0.020
CYC CBC CAC single 1.513 0.020
CYC HAC1 CAC single 1.092 0.020
CYC HAC2 CAC single 1.092 0.020
CYC HBC1 CBC single 1.059 0.020
CYC HBC2 CBC single 1.059 0.020
CYC HBC3 CBC single 1.059 0.020
CYC CHD C1D single 1.483 0.020
CYC HHD CHD single 1.077 0.020
CYC ND C1D single 1.340 0.020
CYC ND C4D single 1.340 0.020
CYC HD ND single 1.040 0.020
CYC C1D C2D double 1.490 0.020
CYC C2D C3D single 1.490 0.020
CYC CMD C2D single 1.506 0.020
CYC C4D C3D double 1.490 0.020
CYC C3D CAD single 1.510 0.020
CYC HMD1 CMD single 1.059 0.020
CYC HMD2 CMD single 1.059 0.020
CYC HMD3 CMD single 1.059 0.020
CYC CAD CBD single 1.524 0.020
CYC HAD1 CAD single 1.092 0.020
CYC HAD2 CAD single 1.092 0.020
CYC CBD CGD single 1.510 0.020
CYC HBD1 CBD single 1.092 0.020
CYC HBD2 CBD single 1.092 0.020
CYC O1D CGD deloc 1.250 0.020
CYC CGD O2D deloc 1.250 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
CYC O2D CGD O1D 123.000 3.000
CYC O2D CGD CBD 118.500 3.000
CYC O1D CGD CBD 118.500 3.000
CYC CGD CBD HBD1 109.470 3.000
CYC CGD CBD HBD2 109.470 3.000
CYC CGD CBD CAD 109.470 3.000
CYC HBD1 CBD HBD2 107.900 3.000
CYC HBD1 CBD CAD 109.470 3.000
CYC HBD2 CBD CAD 109.470 3.000
CYC CBD CAD HAD1 109.470 3.000
CYC CBD CAD HAD2 109.470 3.000
CYC CBD CAD C3D 109.470 3.000
CYC HAD1 CAD HAD2 107.900 3.000
CYC HAD1 CAD C3D 109.470 3.000
CYC HAD2 CAD C3D 109.470 3.000
CYC CAD C3D C2D 126.000 3.000
CYC CAD C3D C4D 126.000 3.000
CYC C2D C3D C4D 108.000 3.000
CYC C3D C2D CMD 126.000 3.000
CYC C3D C2D C1D 108.000 3.000
CYC CMD C2D C1D 126.000 3.000
CYC C2D CMD HMD3 109.470 3.000
CYC C2D CMD HMD2 109.470 3.000
CYC C2D CMD HMD1 109.470 3.000
CYC HMD3 CMD HMD2 109.470 3.000
CYC HMD3 CMD HMD1 109.470 3.000
CYC HMD2 CMD HMD1 109.470 3.000
CYC C2D C1D CHD 117.000 3.000
CYC C2D C1D ND 108.000 3.000
CYC CHD C1D ND 108.000 3.000
CYC C1D CHD HHD 120.000 3.000
CYC C1D CHD C4C 120.000 3.000
CYC HHD CHD C4C 120.000 3.000
CYC CHD C4C C3C 120.000 3.000
CYC CHD C4C NC 120.000 3.000
CYC C3C C4C NC 116.500 3.000
CYC C4C C3C H3C 108.810 3.000
CYC C4C C3C CAC 109.470 3.000
CYC C4C C3C C2C 109.470 3.000
CYC H3C C3C CAC 108.340 3.000
CYC H3C C3C C2C 108.340 3.000
CYC CAC C3C C2C 111.000 3.000
CYC C3C CAC HAC1 109.470 3.000
CYC C3C CAC HAC2 109.470 3.000
CYC C3C CAC CBC 111.000 3.000
CYC HAC1 CAC HAC2 107.900 3.000
CYC HAC1 CAC CBC 109.470 3.000
CYC HAC2 CAC CBC 109.470 3.000
CYC CAC CBC HBC3 109.470 3.000
CYC CAC CBC HBC2 109.470 3.000
CYC CAC CBC HBC1 109.470 3.000
CYC HBC3 CBC HBC2 109.470 3.000
CYC HBC3 CBC HBC1 109.470 3.000
CYC HBC2 CBC HBC1 109.470 3.000
CYC C3C C2C H2C 108.340 3.000
CYC C3C C2C CMC 111.000 3.000
CYC C3C C2C C1C 109.470 3.000
CYC H2C C2C CMC 108.340 3.000
CYC H2C C2C C1C 108.810 3.000
CYC CMC C2C C1C 109.470 3.000
CYC C2C CMC HMC3 109.470 3.000
CYC C2C CMC HMC2 109.470 3.000
CYC C2C CMC HMC1 109.470 3.000
CYC HMC3 CMC HMC2 109.470 3.000
CYC HMC3 CMC HMC1 109.470 3.000
CYC HMC2 CMC HMC1 109.470 3.000
CYC C2C C1C OC 120.500 3.000
CYC C2C C1C NC 116.500 3.000
CYC OC C1C NC 123.000 3.000
CYC C4C NC HC 120.000 3.000
CYC C4C NC C1C 120.000 3.000
CYC HC NC C1C 120.000 3.000
CYC C3D C4D ND 108.000 3.000
CYC C3D C4D CHA 117.000 3.000
CYC ND C4D CHA 108.000 3.000
CYC C4D ND HD 126.000 3.000
CYC C4D ND C1D 108.000 3.000
CYC HD ND C1D 126.000 3.000
CYC C4D CHA HHA 120.000 3.000
CYC C4D CHA C1A 120.000 3.000
CYC HHA CHA C1A 120.000 3.000
CYC CHA C1A C2A 117.000 3.000
CYC CHA C1A NA 108.000 3.000
CYC C2A C1A NA 108.000 3.000
CYC C1A C2A CAA 126.000 3.000
CYC C1A C2A C3A 108.000 3.000
CYC CAA C2A C3A 126.000 3.000
CYC C2A CAA HAA1 109.470 3.000
CYC C2A CAA HAA2 109.470 3.000
CYC C2A CAA CBA 109.470 3.000
CYC HAA1 CAA HAA2 107.900 3.000
CYC HAA1 CAA CBA 109.470 3.000
CYC HAA2 CAA CBA 109.470 3.000
CYC CAA CBA HBA1 109.470 3.000
CYC CAA CBA HBA2 109.470 3.000
CYC CAA CBA CGA 109.470 3.000
CYC HBA1 CBA HBA2 107.900 3.000
CYC HBA1 CBA CGA 109.470 3.000
CYC HBA2 CBA CGA 109.470 3.000
CYC CBA CGA O2A 118.500 3.000
CYC CBA CGA O1A 118.500 3.000
CYC O2A CGA O1A 123.000 3.000
CYC C2A C3A CMA 126.000 3.000
CYC C2A C3A C4A 108.000 3.000
CYC CMA C3A C4A 126.000 3.000
CYC C3A CMA HMA3 109.470 3.000
CYC C3A CMA HMA2 109.470 3.000
CYC C3A CMA HMA1 109.470 3.000
CYC HMA3 CMA HMA2 109.470 3.000
CYC HMA3 CMA HMA1 109.470 3.000
CYC HMA2 CMA HMA1 109.470 3.000
CYC C3A C4A NA 108.000 3.000
CYC C3A C4A CHB 117.000 3.000
CYC NA C4A CHB 108.000 3.000
CYC C4A NA C1A 108.000 3.000
CYC C4A CHB HHB 120.000 3.000
CYC C4A CHB C1B 120.000 3.000
CYC HHB CHB C1B 120.000 3.000
CYC CHB C1B C2B 117.000 3.000
CYC CHB C1B NB 108.000 3.000
CYC C2B C1B NB 108.000 3.000
CYC C1B C2B CMB 126.000 3.000
CYC C1B C2B C3B 108.000 3.000
CYC CMB C2B C3B 126.000 3.000
CYC C2B CMB HMB3 109.470 3.000
CYC C2B CMB HMB2 109.470 3.000
CYC C2B CMB HMB1 109.470 3.000
CYC HMB3 CMB HMB2 109.470 3.000
CYC HMB3 CMB HMB1 109.470 3.000
CYC HMB2 CMB HMB1 109.470 3.000
CYC C2B C3B CAB 126.000 3.000
CYC C2B C3B C4B 108.000 3.000
CYC CAB C3B C4B 126.000 3.000
CYC C3B CAB HAB1 109.470 3.000
CYC C3B CAB HAB2 109.470 3.000
CYC C3B CAB CBB 109.470 3.000
CYC HAB1 CAB HAB2 107.900 3.000
CYC HAB1 CAB CBB 109.470 3.000
CYC HAB2 CAB CBB 109.470 3.000
CYC CAB CBB HBB3 109.470 3.000
CYC CAB CBB HBB2 109.470 3.000
CYC CAB CBB HBB1 109.470 3.000
CYC HBB3 CBB HBB2 109.470 3.000
CYC HBB3 CBB HBB1 109.470 3.000
CYC HBB2 CBB HBB1 109.470 3.000
CYC C3B C4B OB 108.000 3.000
CYC C3B C4B NB 108.000 3.000
CYC OB C4B NB 108.000 3.000
CYC C4B NB HB 126.000 3.000
CYC C4B NB C1B 108.000 3.000
CYC HB NB C1B 126.000 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
CYC var_1 O2D CGD CBD CAD 179.979 20.000 3
CYC var_2 CGD CBD CAD C3D 179.992 20.000 3
CYC var_3 CBD CAD C3D C4D 89.988 20.000 2
CYC CONST_1 CAD C3D C2D C1D 180.000 0.000 0
CYC var_4 C3D C2D CMD HMD1 89.997 20.000 1
CYC CONST_2 C3D C2D C1D CHD 180.000 0.000 0
CYC var_5 C2D C1D CHD C4C -161.100 20.000 1
CYC CONST_3 C1D CHD C4C NC 7.655 0.000 0
CYC var_6 CHD C4C C3C C2C 180.000 20.000 3
CYC var_7 C4C C3C CAC CBC -179.708 20.000 3
CYC var_8 C3C CAC CBC HBC1 177.435 20.000 3
CYC var_9 C4C C3C C2C C1C 0.000 20.000 3
CYC var_10 C3C C2C CMC HMC1 -174.400 20.000 3
CYC var_11 C3C C2C C1C OC 180.000 20.000 3
CYC CONST_4 CHD C4C NC C1C 180.000 0.000 0
CYC CONST_5 C4C NC C1C C2C 0.000 0.000 0
CYC CONST_6 CAD C3D C4D CHA 0.000 0.000 0
CYC CONST_7 C3D C4D ND C1D 0.000 0.000 0
CYC CONST_8 C4D ND C1D C2D 0.000 0.000 0
CYC var_12 C3D C4D CHA C1A -162.012 20.000 1
CYC CONST_9 C4D CHA C1A C2A -171.390 0.000 0
CYC CONST_10 CHA C1A C2A C3A 180.000 0.000 0
CYC var_13 C1A C2A CAA CBA -90.480 20.000 2
CYC var_14 C2A CAA CBA CGA -179.959 20.000 3
CYC var_15 CAA CBA CGA O1A -0.042 20.000 3
CYC CONST_11 C1A C2A C3A C4A 0.000 0.000 0
CYC var_16 C2A C3A CMA HMA1 -179.698 20.000 1
CYC CONST_12 C2A C3A C4A CHB 180.000 0.000 0
CYC CONST_13 C3A C4A NA C1A 0.000 0.000 0
CYC CONST_14 C4A NA C1A CHA 180.000 0.000 0
CYC var_17 C3A C4A CHB C1B -172.915 20.000 1
CYC CONST_15 C4A CHB C1B C2B 179.777 0.000 0
CYC CONST_16 CHB C1B C2B C3B 180.000 0.000 0
CYC var_18 C1B C2B CMB HMB1 -0.463 20.000 1
CYC CONST_17 C1B C2B C3B C4B 0.000 0.000 0
CYC var_19 C2B C3B CAB CBB 94.364 20.000 2
CYC var_20 C3B CAB CBB HBB1 179.980 20.000 3
CYC CONST_18 C2B C3B C4B NB 0.000 0.000 0
CYC CONST_19 C3B C4B NB C1B 0.000 0.000 0
CYC CONST_20 C4B NB C1B CHB 180.000 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
CYC chir_01 C2C C1C C3C CMC negativ
CYC chir_02 C3C C2C C4C CAC 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
CYC plan-1 CHA 0.020
CYC plan-1 C1A 0.020
CYC plan-1 C4D 0.020
CYC plan-1 HHA 0.020
CYC plan-1 NA 0.020
CYC plan-1 C2A 0.020
CYC plan-1 C3A 0.020
CYC plan-1 CAA 0.020
CYC plan-1 C4A 0.020
CYC plan-1 CMA 0.020
CYC plan-1 CHB 0.020
CYC plan-1 HHB 0.020
CYC plan-2 CGA 0.020
CYC plan-2 CBA 0.020
CYC plan-2 O1A 0.020
CYC plan-2 O2A 0.020
CYC plan-3 CHB 0.020
CYC plan-3 C4A 0.020
CYC plan-3 C1B 0.020
CYC plan-3 HHB 0.020
CYC plan-3 NB 0.020
CYC plan-3 C2B 0.020
CYC plan-3 C3B 0.020
CYC plan-3 CMB 0.020
CYC plan-3 C4B 0.020
CYC plan-3 CAB 0.020
CYC plan-3 OB 0.020
CYC plan-3 HB 0.020
CYC plan-4 NC 0.020
CYC plan-4 C1C 0.020
CYC plan-4 C4C 0.020
CYC plan-4 HC 0.020
CYC plan-5 C1C 0.020
CYC plan-5 NC 0.020
CYC plan-5 C2C 0.020
CYC plan-5 OC 0.020
CYC plan-5 HC 0.020
CYC plan-6 C4C 0.020
CYC plan-6 NC 0.020
CYC plan-6 C3C 0.020
CYC plan-6 CHD 0.020
CYC plan-6 C1D 0.020
CYC plan-6 HHD 0.020
CYC plan-6 HC 0.020
CYC plan-7 ND 0.020
CYC plan-7 C1D 0.020
CYC plan-7 C4D 0.020
CYC plan-7 HD 0.020
CYC plan-7 C2D 0.020
CYC plan-7 C3D 0.020
CYC plan-7 CHD 0.020
CYC plan-7 CMD 0.020
CYC plan-7 CAD 0.020
CYC plan-7 CHA 0.020
CYC plan-7 HHD 0.020
CYC plan-7 HHA 0.020
CYC plan-8 CGD 0.020
CYC plan-8 CBD 0.020
CYC plan-8 O1D 0.020
CYC plan-8 O2D 0.020
# ------------------------------------------------------
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