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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
PEB PEB 'PHYCOERYTHROBILIN ' non-polymer 81 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEB
#
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
PEB O2B O OC -0.500 0.000 0.000 0.000
PEB CGB C C 0.000 -0.933 -0.807 -0.206
PEB O1B O OC -0.500 -0.874 -1.963 0.270
PEB CBB C CH2 0.000 -2.126 -0.391 -1.026
PEB HBB1 H H 0.000 -1.797 -0.105 -2.027
PEB HBB2 H H 0.000 -2.615 0.461 -0.548
PEB CAB C CH2 0.000 -3.111 -1.556 -1.124
PEB HAB1 H H 0.000 -3.438 -1.841 -0.122
PEB HAB2 H H 0.000 -2.620 -2.407 -1.601
PEB C3B C CR5 0.000 -4.304 -1.138 -1.944
PEB C2B C CR5 0.000 -4.448 -1.266 -3.290
PEB CMB C CH3 0.000 -3.442 -1.849 -4.249
PEB HMB3 H H 0.000 -2.545 -1.287 -4.205
PEB HMB2 H H 0.000 -3.241 -2.854 -3.982
PEB HMB1 H H 0.000 -3.831 -1.816 -5.233
PEB C1B C CR5 0.000 -5.717 -0.740 -3.622
PEB CHA C C1 0.000 -6.289 -0.672 -4.975
PEB HHA1 H H 0.000 -5.768 -1.121 -5.804
PEB C4A C C 0.000 -7.460 -0.051 -5.178
PEB C3A C CH1 0.000 -8.226 -0.008 -6.482
PEB H3A1 H H 0.000 -8.510 -1.022 -6.796
PEB CAA C CH2 0.000 -7.396 0.677 -7.569
PEB HAA1 H H 0.000 -6.462 0.129 -7.712
PEB HAA2 H H 0.000 -7.172 1.701 -7.263
PEB CBA C CH3 0.000 -8.185 0.694 -8.880
PEB HBA3 H H 0.000 -8.351 -0.300 -9.210
PEB HBA2 H H 0.000 -9.120 1.172 -8.728
PEB HBA1 H H 0.000 -7.638 1.222 -9.619
PEB C2A C CH1 0.000 -9.478 0.825 -6.151
PEB H2A1 H H 0.000 -9.508 1.735 -6.767
PEB CMA C CH3 0.000 -10.744 -0.005 -6.360
PEB HMA3 H H 0.000 -10.799 -0.320 -7.370
PEB HMA2 H H 0.000 -10.720 -0.855 -5.728
PEB HMA1 H H 0.000 -11.595 0.582 -6.128
PEB C1A C C 0.000 -9.310 1.181 -4.691
PEB OA O O 0.000 -10.092 1.839 -4.038
PEB NA N NH1 0.000 -8.167 0.657 -4.229
PEB HNA H H 0.000 -7.853 0.771 -3.276
PEB C4B C CR5 0.000 -5.495 -0.542 -1.461
PEB NB N NRD5 0.000 -6.309 -0.324 -2.512
PEB CHB C C1 0.000 -5.777 -0.233 -0.130
PEB HHB1 H H 0.000 -5.020 -0.367 0.625
PEB C1C C CR5 0.000 -7.042 0.252 0.226
PEB C2C C CR5 0.000 -7.384 0.868 1.427
PEB CAC C CH2 0.000 -6.462 1.142 2.587
PEB HAC1 H H 0.000 -6.793 2.043 3.109
PEB HAC2 H H 0.000 -5.445 1.290 2.217
PEB CBC C CH2 0.000 -6.488 -0.046 3.551
PEB HBC1 H H 0.000 -6.157 -0.946 3.028
PEB HBC2 H H 0.000 -7.505 -0.193 3.919
PEB CGC C C 0.000 -5.567 0.230 4.711
PEB O2C O OC -0.500 -5.438 -0.618 5.622
PEB O1C O OC -0.500 -4.931 1.306 4.764
PEB C3C C CR5 0.000 -8.736 1.189 1.348
PEB CMC C CH3 0.000 -9.548 1.873 2.416
PEB HMC3 H H 0.000 -8.923 2.521 2.974
PEB HMC2 H H 0.000 -10.324 2.434 1.965
PEB HMC1 H H 0.000 -9.968 1.145 3.061
PEB C4C C CR5 0.000 -9.196 0.770 0.140
PEB NC N NR15 0.000 -8.184 0.203 -0.549
PEB HNC H H 0.000 -8.253 -0.203 -1.504
PEB CHC C CH2 0.000 -10.613 0.917 -0.354
PEB HHC1 H H 0.000 -10.611 1.013 -1.441
PEB HHC2 H H 0.000 -11.061 1.809 0.089
PEB C1D C CH1 0.000 -11.423 -0.316 0.049
PEB H1D1 H H 0.000 -10.973 -1.221 -0.381
PEB C2D C CR5 0.000 -12.853 -0.175 -0.417
PEB CMD C CH3 0.000 -13.324 -0.028 -1.840
PEB HMD3 H H 0.000 -12.899 0.844 -2.265
PEB HMD2 H H 0.000 -13.026 -0.876 -2.400
PEB HMD1 H H 0.000 -14.380 0.051 -1.856
PEB C3D C CR5 0.000 -13.626 -0.202 0.683
PEB CAD C C1 0.000 -15.101 -0.094 0.694
PEB HAD1 H H 0.000 -15.640 0.017 -0.232
PEB CBD C C2 0.000 -15.759 -0.136 1.844
PEB HBD2 H H 0.000 -15.221 -0.249 2.772
PEB HBD1 H H 0.000 -16.835 -0.056 1.855
PEB C4D C CR5 0.000 -12.775 -0.359 1.877
PEB OD O O 0.000 -13.183 -0.419 3.020
PEB ND N NR15 0.000 -11.482 -0.426 1.513
PEB HND H H 0.000 -10.669 -0.536 2.153
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
PEB O2B n/a CGB START
PEB CGB O2B CBB .
PEB O1B CGB . .
PEB CBB CGB CAB .
PEB HBB1 CBB . .
PEB HBB2 CBB . .
PEB CAB CBB C3B .
PEB HAB1 CAB . .
PEB HAB2 CAB . .
PEB C3B CAB C4B .
PEB C2B C3B C1B .
PEB CMB C2B HMB1 .
PEB HMB3 CMB . .
PEB HMB2 CMB . .
PEB HMB1 CMB . .
PEB C1B C2B CHA .
PEB CHA C1B C4A .
PEB HHA1 CHA . .
PEB C4A CHA NA .
PEB C3A C4A C2A .
PEB H3A1 C3A . .
PEB CAA C3A CBA .
PEB HAA1 CAA . .
PEB HAA2 CAA . .
PEB CBA CAA HBA1 .
PEB HBA3 CBA . .
PEB HBA2 CBA . .
PEB HBA1 CBA . .
PEB C2A C3A C1A .
PEB H2A1 C2A . .
PEB CMA C2A HMA1 .
PEB HMA3 CMA . .
PEB HMA2 CMA . .
PEB HMA1 CMA . .
PEB C1A C2A OA .
PEB OA C1A . .
PEB NA C4A HNA .
PEB HNA NA . .
PEB C4B C3B CHB .
PEB NB C4B . .
PEB CHB C4B C1C .
PEB HHB1 CHB . .
PEB C1C CHB C2C .
PEB C2C C1C C3C .
PEB CAC C2C CBC .
PEB HAC1 CAC . .
PEB HAC2 CAC . .
PEB CBC CAC CGC .
PEB HBC1 CBC . .
PEB HBC2 CBC . .
PEB CGC CBC O1C .
PEB O2C CGC . .
PEB O1C CGC . .
PEB C3C C2C C4C .
PEB CMC C3C HMC1 .
PEB HMC3 CMC . .
PEB HMC2 CMC . .
PEB HMC1 CMC . .
PEB C4C C3C CHC .
PEB NC C4C HNC .
PEB HNC NC . .
PEB CHC C4C C1D .
PEB HHC1 CHC . .
PEB HHC2 CHC . .
PEB C1D CHC C2D .
PEB H1D1 C1D . .
PEB C2D C1D C3D .
PEB CMD C2D HMD1 .
PEB HMD3 CMD . .
PEB HMD2 CMD . .
PEB HMD1 CMD . .
PEB C3D C2D C4D .
PEB CAD C3D CBD .
PEB HAD1 CAD . .
PEB CBD CAD HBD1 .
PEB HBD2 CBD . .
PEB HBD1 CBD . .
PEB C4D C3D ND .
PEB OD C4D . .
PEB ND C4D HND .
PEB HND ND . END
PEB NC C1C . ADD
PEB ND C1D . ADD
PEB NA C1A . ADD
PEB NB C1B . 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
PEB CHC C4C single 1.510 0.020
PEB C1D CHC single 1.524 0.020
PEB HHC1 CHC single 1.092 0.020
PEB HHC2 CHC single 1.092 0.020
PEB NC C1C single 1.340 0.020
PEB NC C4C single 1.340 0.020
PEB HNC NC single 1.040 0.020
PEB C2C C1C double 1.490 0.020
PEB C1C CHB single 1.483 0.020
PEB C3C C2C single 1.490 0.020
PEB CAC C2C single 1.510 0.020
PEB C4C C3C double 1.490 0.020
PEB CMC C3C single 1.506 0.020
PEB HMC1 CMC single 1.059 0.020
PEB HMC2 CMC single 1.059 0.020
PEB HMC3 CMC single 1.059 0.020
PEB CBC CAC single 1.524 0.020
PEB HAC1 CAC single 1.092 0.020
PEB HAC2 CAC single 1.092 0.020
PEB CGC CBC single 1.510 0.020
PEB HBC1 CBC single 1.092 0.020
PEB HBC2 CBC single 1.092 0.020
PEB O1C CGC deloc 1.250 0.020
PEB O2C CGC deloc 1.250 0.020
PEB ND C1D single 1.465 0.020
PEB ND C4D single 1.340 0.020
PEB HND ND single 1.040 0.020
PEB C2D C1D single 1.480 0.020
PEB H1D1 C1D single 1.099 0.020
PEB C3D C2D double 1.490 0.020
PEB CMD C2D single 1.506 0.020
PEB C4D C3D single 1.490 0.020
PEB CAD C3D single 1.483 0.020
PEB OD C4D double 1.285 0.020
PEB HMD1 CMD single 1.059 0.020
PEB HMD2 CMD single 1.059 0.020
PEB HMD3 CMD single 1.059 0.020
PEB CBD CAD double 1.320 0.020
PEB HAD1 CAD single 1.077 0.020
PEB HBD1 CBD single 1.077 0.020
PEB HBD2 CBD single 1.077 0.020
PEB NA C1A single 1.330 0.020
PEB NA C4A single 1.330 0.020
PEB HNA NA single 1.010 0.020
PEB C1A C2A single 1.500 0.020
PEB OA C1A double 1.220 0.020
PEB C2A C3A single 1.524 0.020
PEB CMA C2A single 1.524 0.020
PEB H2A1 C2A single 1.099 0.020
PEB C3A C4A single 1.500 0.020
PEB CAA C3A single 1.524 0.020
PEB H3A1 C3A single 1.099 0.020
PEB C4A CHA double 1.340 0.020
PEB HMA1 CMA single 1.059 0.020
PEB HMA2 CMA single 1.059 0.020
PEB HMA3 CMA single 1.059 0.020
PEB CBA CAA single 1.513 0.020
PEB HBA1 CBA single 1.059 0.020
PEB HBA2 CBA single 1.059 0.020
PEB HBA3 CBA single 1.059 0.020
PEB CHA C1B single 1.483 0.020
PEB HHA1 CHA single 1.077 0.020
PEB HAA1 CAA single 1.092 0.020
PEB HAA2 CAA single 1.092 0.020
PEB NB C1B double 1.350 0.020
PEB NB C4B single 1.350 0.020
PEB C1B C2B single 1.490 0.020
PEB C2B C3B double 1.490 0.020
PEB CMB C2B single 1.506 0.020
PEB C4B C3B single 1.490 0.020
PEB C3B CAB single 1.510 0.020
PEB CHB C4B double 1.483 0.020
PEB HHB1 CHB single 1.077 0.020
PEB HMB1 CMB single 1.059 0.020
PEB HMB2 CMB single 1.059 0.020
PEB HMB3 CMB single 1.059 0.020
PEB CAB CBB single 1.524 0.020
PEB HAB1 CAB single 1.092 0.020
PEB HAB2 CAB single 1.092 0.020
PEB CBB CGB single 1.510 0.020
PEB HBB1 CBB single 1.092 0.020
PEB HBB2 CBB single 1.092 0.020
PEB O1B CGB deloc 1.250 0.020
PEB CGB O2B 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
PEB O2B CGB O1B 123.000 3.000
PEB O2B CGB CBB 118.500 3.000
PEB O1B CGB CBB 118.500 3.000
PEB CGB CBB HBB1 109.470 3.000
PEB CGB CBB HBB2 109.470 3.000
PEB CGB CBB CAB 109.470 3.000
PEB HBB1 CBB HBB2 107.900 3.000
PEB HBB1 CBB CAB 109.470 3.000
PEB HBB2 CBB CAB 109.470 3.000
PEB CBB CAB HAB1 109.470 3.000
PEB CBB CAB HAB2 109.470 3.000
PEB CBB CAB C3B 109.470 3.000
PEB HAB1 CAB HAB2 107.900 3.000
PEB HAB1 CAB C3B 109.470 3.000
PEB HAB2 CAB C3B 109.470 3.000
PEB CAB C3B C2B 126.000 3.000
PEB CAB C3B C4B 126.000 3.000
PEB C2B C3B C4B 108.000 3.000
PEB C3B C2B CMB 126.000 3.000
PEB C3B C2B C1B 108.000 3.000
PEB CMB C2B C1B 126.000 3.000
PEB C2B CMB HMB3 109.470 3.000
PEB C2B CMB HMB2 109.470 3.000
PEB C2B CMB HMB1 109.470 3.000
PEB HMB3 CMB HMB2 109.470 3.000
PEB HMB3 CMB HMB1 109.470 3.000
PEB HMB2 CMB HMB1 109.470 3.000
PEB C2B C1B CHA 117.000 3.000
PEB C2B C1B NB 108.000 3.000
PEB CHA C1B NB 108.000 3.000
PEB C1B CHA HHA1 120.000 3.000
PEB C1B CHA C4A 120.000 3.000
PEB HHA1 CHA C4A 120.000 3.000
PEB CHA C4A C3A 120.000 3.000
PEB CHA C4A NA 120.000 3.000
PEB C3A C4A NA 116.500 3.000
PEB C4A C3A H3A1 108.810 3.000
PEB C4A C3A CAA 109.470 3.000
PEB C4A C3A C2A 109.470 3.000
PEB H3A1 C3A CAA 108.340 3.000
PEB H3A1 C3A C2A 108.340 3.000
PEB CAA C3A C2A 111.000 3.000
PEB C3A CAA HAA1 109.470 3.000
PEB C3A CAA HAA2 109.470 3.000
PEB C3A CAA CBA 111.000 3.000
PEB HAA1 CAA HAA2 107.900 3.000
PEB HAA1 CAA CBA 109.470 3.000
PEB HAA2 CAA CBA 109.470 3.000
PEB CAA CBA HBA3 109.470 3.000
PEB CAA CBA HBA2 109.470 3.000
PEB CAA CBA HBA1 109.470 3.000
PEB HBA3 CBA HBA2 109.470 3.000
PEB HBA3 CBA HBA1 109.470 3.000
PEB HBA2 CBA HBA1 109.470 3.000
PEB C3A C2A H2A1 108.340 3.000
PEB C3A C2A CMA 111.000 3.000
PEB C3A C2A C1A 109.470 3.000
PEB H2A1 C2A CMA 108.340 3.000
PEB H2A1 C2A C1A 108.810 3.000
PEB CMA C2A C1A 109.470 3.000
PEB C2A CMA HMA3 109.470 3.000
PEB C2A CMA HMA2 109.470 3.000
PEB C2A CMA HMA1 109.470 3.000
PEB HMA3 CMA HMA2 109.470 3.000
PEB HMA3 CMA HMA1 109.470 3.000
PEB HMA2 CMA HMA1 109.470 3.000
PEB C2A C1A OA 120.500 3.000
PEB C2A C1A NA 116.500 3.000
PEB OA C1A NA 123.000 3.000
PEB C4A NA HNA 120.000 3.000
PEB C4A NA C1A 120.000 3.000
PEB HNA NA C1A 120.000 3.000
PEB C3B C4B NB 108.000 3.000
PEB C3B C4B CHB 117.000 3.000
PEB NB C4B CHB 108.000 3.000
PEB C4B NB C1B 108.000 3.000
PEB C4B CHB HHB1 120.000 3.000
PEB C4B CHB C1C 120.000 3.000
PEB HHB1 CHB C1C 120.000 3.000
PEB CHB C1C C2C 117.000 3.000
PEB CHB C1C NC 108.000 3.000
PEB C2C C1C NC 108.000 3.000
PEB C1C C2C CAC 126.000 3.000
PEB C1C C2C C3C 108.000 3.000
PEB CAC C2C C3C 126.000 3.000
PEB C2C CAC HAC1 109.470 3.000
PEB C2C CAC HAC2 109.470 3.000
PEB C2C CAC CBC 109.470 3.000
PEB HAC1 CAC HAC2 107.900 3.000
PEB HAC1 CAC CBC 109.470 3.000
PEB HAC2 CAC CBC 109.470 3.000
PEB CAC CBC HBC1 109.470 3.000
PEB CAC CBC HBC2 109.470 3.000
PEB CAC CBC CGC 109.470 3.000
PEB HBC1 CBC HBC2 107.900 3.000
PEB HBC1 CBC CGC 109.470 3.000
PEB HBC2 CBC CGC 109.470 3.000
PEB CBC CGC O2C 118.500 3.000
PEB CBC CGC O1C 118.500 3.000
PEB O2C CGC O1C 123.000 3.000
PEB C2C C3C CMC 126.000 3.000
PEB C2C C3C C4C 108.000 3.000
PEB CMC C3C C4C 126.000 3.000
PEB C3C CMC HMC3 109.470 3.000
PEB C3C CMC HMC2 109.470 3.000
PEB C3C CMC HMC1 109.470 3.000
PEB HMC3 CMC HMC2 109.470 3.000
PEB HMC3 CMC HMC1 109.470 3.000
PEB HMC2 CMC HMC1 109.470 3.000
PEB C3C C4C NC 108.000 3.000
PEB C3C C4C CHC 126.000 3.000
PEB NC C4C CHC 126.000 3.000
PEB C4C NC HNC 126.000 3.000
PEB C4C NC C1C 108.000 3.000
PEB HNC NC C1C 126.000 3.000
PEB C4C CHC HHC1 109.470 3.000
PEB C4C CHC HHC2 109.470 3.000
PEB C4C CHC C1D 109.470 3.000
PEB HHC1 CHC HHC2 107.900 3.000
PEB HHC1 CHC C1D 109.470 3.000
PEB HHC2 CHC C1D 109.470 3.000
PEB CHC C1D H1D1 108.340 3.000
PEB CHC C1D C2D 109.470 3.000
PEB CHC C1D ND 109.500 3.000
PEB H1D1 C1D C2D 109.470 3.000
PEB H1D1 C1D ND 109.500 3.000
PEB C2D C1D ND 109.500 3.000
PEB C1D C2D CMD 108.000 3.000
PEB C1D C2D C3D 126.000 3.000
PEB CMD C2D C3D 126.000 3.000
PEB C2D CMD HMD3 109.470 3.000
PEB C2D CMD HMD2 109.470 3.000
PEB C2D CMD HMD1 109.470 3.000
PEB HMD3 CMD HMD2 109.470 3.000
PEB HMD3 CMD HMD1 109.470 3.000
PEB HMD2 CMD HMD1 109.470 3.000
PEB C2D C3D CAD 117.000 3.000
PEB C2D C3D C4D 108.000 3.000
PEB CAD C3D C4D 117.000 3.000
PEB C3D CAD HAD1 120.000 3.000
PEB C3D CAD CBD 120.000 3.000
PEB HAD1 CAD CBD 120.000 3.000
PEB CAD CBD HBD2 120.000 3.000
PEB CAD CBD HBD1 120.000 3.000
PEB HBD2 CBD HBD1 120.000 3.000
PEB C3D C4D OD 108.000 3.000
PEB C3D C4D ND 108.000 3.000
PEB OD C4D ND 108.000 3.000
PEB C4D ND HND 126.000 3.000
PEB C4D ND C1D 108.000 3.000
PEB HND ND C1D 108.000 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
PEB var_1 O2B CGB CBB CAB 179.989 20.000 3
PEB var_2 CGB CBB CAB C3B 179.989 20.000 3
PEB var_3 CBB CAB C3B C4B -89.978 20.000 2
PEB CONST_1 CAB C3B C2B C1B 180.000 0.000 0
PEB var_4 C3B C2B CMB HMB1 179.992 20.000 1
PEB CONST_2 C3B C2B C1B CHA 180.000 0.000 0
PEB var_5 C2B C1B CHA C4A -174.585 20.000 1
PEB CONST_3 C1B CHA C4A NA 5.845 0.000 0
PEB var_6 CHA C4A C3A C2A 180.000 20.000 3
PEB var_7 C4A C3A CAA CBA 179.394 20.000 3
PEB var_8 C3A CAA CBA HBA1 176.476 20.000 3
PEB var_9 C4A C3A C2A C1A 0.000 20.000 3
PEB var_10 C3A C2A CMA HMA1 179.990 20.000 3
PEB var_11 C3A C2A C1A OA 180.000 20.000 3
PEB CONST_4 CHA C4A NA C1A 180.000 0.000 0
PEB CONST_5 C4A NA C1A C2A 0.000 0.000 0
PEB CONST_6 CAB C3B C4B CHB 0.000 0.000 0
PEB CONST_7 C3B C4B NB C1B 0.000 0.000 0
PEB CONST_8 C4B NB C1B C2B 0.000 0.000 0
PEB CONST_9 C3B C4B CHB C1C -174.571 0.000 0
PEB var_12 C4B CHB C1C C2C -165.145 20.000 1
PEB CONST_10 CHB C1C C2C C3C 180.000 0.000 0
PEB var_13 C1C C2C CAC CBC -90.483 20.000 2
PEB var_14 C2C CAC CBC CGC -179.952 20.000 3
PEB var_15 CAC CBC CGC O1C -0.053 20.000 3
PEB CONST_11 C1C C2C C3C C4C 0.000 0.000 0
PEB var_16 C2C C3C CMC HMC1 -89.695 20.000 1
PEB CONST_12 C2C C3C C4C CHC 180.000 0.000 0
PEB CONST_13 C3C C4C NC C1C 0.000 0.000 0
PEB CONST_14 C4C NC C1C CHB 180.000 0.000 0
PEB var_17 C3C C4C CHC C1D -90.030 20.000 2
PEB var_18 C4C CHC C1D C2D 179.043 20.000 3
PEB CONST_15 CHC C1D C2D C3D -120.000 0.000 0
PEB var_19 C1D C2D CMD HMD1 -179.938 20.000 1
PEB CONST_16 C1D C2D C3D C4D 0.000 0.000 0
PEB var_20 C2D C3D CAD CBD 179.922 20.000 1
PEB CONST_17 C3D CAD CBD HBD1 179.932 0.000 0
PEB CONST_18 C2D C3D C4D ND 0.000 0.000 0
PEB CONST_19 C3D C4D ND C1D 0.000 0.000 0
PEB CONST_20 C4D ND C1D CHC 120.000 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
PEB chir_01 C1D CHC ND C2D negativ
PEB chir_02 C2A C1A C3A CMA negativ
PEB chir_03 C3A C2A C4A CAA 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
PEB plan-1 NC 0.020
PEB plan-1 C1C 0.020
PEB plan-1 C4C 0.020
PEB plan-1 HNC 0.020
PEB plan-1 C2C 0.020
PEB plan-1 C3C 0.020
PEB plan-1 CHB 0.020
PEB plan-1 CAC 0.020
PEB plan-1 CMC 0.020
PEB plan-1 CHC 0.020
PEB plan-1 HHB1 0.020
PEB plan-2 CGC 0.020
PEB plan-2 CBC 0.020
PEB plan-2 O1C 0.020
PEB plan-2 O2C 0.020
PEB plan-3 ND 0.020
PEB plan-3 C1D 0.020
PEB plan-3 C4D 0.020
PEB plan-3 HND 0.020
PEB plan-3 C2D 0.020
PEB plan-3 C3D 0.020
PEB plan-3 CMD 0.020
PEB plan-3 CAD 0.020
PEB plan-3 OD 0.020
PEB plan-3 HAD1 0.020
PEB plan-4 CAD 0.020
PEB plan-4 C3D 0.020
PEB plan-4 CBD 0.020
PEB plan-4 HAD1 0.020
PEB plan-4 HBD1 0.020
PEB plan-4 HBD2 0.020
PEB plan-5 NA 0.020
PEB plan-5 C1A 0.020
PEB plan-5 C4A 0.020
PEB plan-5 HNA 0.020
PEB plan-6 C1A 0.020
PEB plan-6 NA 0.020
PEB plan-6 C2A 0.020
PEB plan-6 OA 0.020
PEB plan-6 HNA 0.020
PEB plan-7 C4A 0.020
PEB plan-7 NA 0.020
PEB plan-7 C3A 0.020
PEB plan-7 CHA 0.020
PEB plan-7 C1B 0.020
PEB plan-7 HHA1 0.020
PEB plan-7 HNA 0.020
PEB plan-8 NB 0.020
PEB plan-8 C1B 0.020
PEB plan-8 C4B 0.020
PEB plan-8 C2B 0.020
PEB plan-8 C3B 0.020
PEB plan-8 CHA 0.020
PEB plan-8 CMB 0.020
PEB plan-8 CAB 0.020
PEB plan-8 CHB 0.020
PEB plan-8 C1C 0.020
PEB plan-8 HHB1 0.020
PEB plan-8 HHA1 0.020
PEB plan-9 CGB 0.020
PEB plan-9 CBB 0.020
PEB plan-9 O1B 0.020
PEB plan-9 O2B 0.020
# ------------------------------------------------------
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