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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
PMR PMR 'Protochlorophyllide ' non-polymer 76 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMR
#
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
PMR O2A O OC -0.500 -5.914 -0.589 3.420
PMR CGA C C 0.000 -5.513 -1.106 2.354
PMR O1A O OC -0.500 -6.339 -1.532 1.516
PMR CBA C CH2 0.000 -4.035 -1.218 2.079
PMR HBA H H 0.000 -3.565 -1.820 2.859
PMR HBAA H H 0.000 -3.590 -0.221 2.073
PMR CAA C CH2 0.000 -3.818 -1.883 0.719
PMR HAA H H 0.000 -4.290 -1.280 -0.060
PMR HAAA H H 0.000 -4.265 -2.879 0.727
PMR C2A C CR5 0.000 -2.341 -1.995 0.444
PMR C3A C CR5 0.000 -1.535 -3.087 0.696
PMR CMA C CH3 0.000 -1.944 -4.395 1.323
PMR HMAB H H 0.000 -2.323 -4.217 2.296
PMR HMAA H H 0.000 -2.694 -4.852 0.731
PMR HMA H H 0.000 -1.103 -5.036 1.383
PMR C4A C CR5 0.000 -0.210 -2.713 0.231
PMR CHB C C1 0.000 0.900 -3.368 -0.334
PMR HHB H H 0.000 0.812 -4.438 -0.416
PMR NA N NT 1.000 -0.258 -1.369 0.263
PMR MG MG MG 0.000 1.189 -0.195 -0.044
PMR C1A C CR5 0.000 -1.476 -0.963 -0.143
PMR CHA C CR5 0.000 -1.650 0.138 -1.026
PMR CBD C CH1 0.000 -2.868 0.581 -1.835
PMR HBD H H 0.000 -3.144 -0.200 -2.557
PMR CGD C C 0.000 -4.026 0.862 -0.912
PMR O2D O O2 -0.500 -5.116 1.260 -1.379
PMR C2O C CH3 0.000 -6.266 1.540 -0.464
PMR H2OB H H 0.000 -6.011 2.309 0.227
PMR H2OA H H 0.000 -7.116 1.854 -1.023
PMR H2O H H 0.000 -6.525 0.664 0.084
PMR O1D O O -0.500 -3.897 0.697 0.321
PMR CAD C CR5 0.000 -2.469 1.857 -2.574
PMR OAD O O 0.000 -3.131 2.446 -3.403
PMR C3D C CR55 0.000 -1.138 2.237 -2.096
PMR C2D C CR5 0.000 -0.085 3.148 -1.878
PMR CMD C CH3 0.000 0.045 4.495 -2.540
PMR HMDB H H 0.000 -0.919 4.879 -2.751
PMR HMDA H H 0.000 0.555 5.159 -1.892
PMR HMD H H 0.000 0.590 4.394 -3.442
PMR C4D C CR55 0.000 -0.742 1.082 -1.421
PMR ND N NT 0.000 0.514 1.276 -1.056
PMR C1D C CR5 0.000 0.816 2.617 -0.962
PMR CHD C C1 0.000 1.722 2.978 0.036
PMR HHD H H 0.000 2.008 4.016 0.049
PMR C4C C CR5 0.000 2.319 2.169 1.036
PMR NC N NT 1.000 2.341 0.816 1.047
PMR C3C C CR5 0.000 3.224 2.523 2.129
PMR CAC C CH2 0.000 3.296 3.843 2.854
PMR HAC H H 0.000 3.710 3.687 3.853
PMR HACA H H 0.000 2.293 4.266 2.939
PMR CBC C CH3 0.000 4.193 4.805 2.073
PMR HBCB H H 0.000 4.246 5.735 2.580
PMR HBCA H H 0.000 5.167 4.396 1.989
PMR HBC H H 0.000 3.793 4.958 1.103
PMR C2C C CR5 0.000 4.000 1.406 2.361
PMR CMC C CH3 0.000 5.047 1.225 3.429
PMR HMCB H H 0.000 4.792 1.807 4.276
PMR HMCA H H 0.000 5.097 0.204 3.705
PMR HMC H H 0.000 5.988 1.537 3.057
PMR C1C C CR5 0.000 3.588 0.437 1.351
PMR CHC C C1 0.000 4.296 -0.561 0.636
PMR HHC H H 0.000 5.329 -0.702 0.908
PMR C4B C CR5 0.000 3.804 -1.382 -0.382
PMR C3B C CR5 0.000 4.316 -2.427 -1.171
PMR CAB C C1 0.000 5.698 -2.556 -1.666
PMR HAB H H 0.000 5.978 -3.405 -2.267
PMR CBB C C2 0.000 6.599 -1.624 -1.371
PMR HBBA H H 0.000 7.612 -1.715 -1.732
PMR HBB H H 0.000 6.321 -0.772 -0.770
PMR NB N NT 0.000 2.455 -1.495 -0.613
PMR C1B C CR5 0.000 2.105 -2.826 -0.806
PMR C2B C CR5 0.000 3.255 -3.330 -1.399
PMR CMB C CH3 0.000 3.354 -4.627 -2.160
PMR HMBB H H 0.000 3.089 -5.431 -1.524
PMR HMBA H H 0.000 2.696 -4.601 -2.989
PMR HMB H H 0.000 4.347 -4.761 -2.502
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
PMR O2A n/a CGA START
PMR CGA O2A CBA .
PMR O1A CGA . .
PMR CBA CGA CAA .
PMR HBA CBA . .
PMR HBAA CBA . .
PMR CAA CBA C2A .
PMR HAA CAA . .
PMR HAAA CAA . .
PMR C2A CAA C1A .
PMR C3A C2A C4A .
PMR CMA C3A HMA .
PMR HMAB CMA . .
PMR HMAA CMA . .
PMR HMA CMA . .
PMR C4A C3A NA .
PMR CHB C4A HHB .
PMR HHB CHB . .
PMR NA C4A MG .
PMR MG NA . .
PMR C1A C2A CHA .
PMR CHA C1A C4D .
PMR CBD CHA CAD .
PMR HBD CBD . .
PMR CGD CBD O1D .
PMR O2D CGD C2O .
PMR C2O O2D H2O .
PMR H2OB C2O . .
PMR H2OA C2O . .
PMR H2O C2O . .
PMR O1D CGD . .
PMR CAD CBD C3D .
PMR OAD CAD . .
PMR C3D CAD C2D .
PMR C2D C3D CMD .
PMR CMD C2D HMD .
PMR HMDB CMD . .
PMR HMDA CMD . .
PMR HMD CMD . .
PMR C4D CHA ND .
PMR ND C4D C1D .
PMR C1D ND CHD .
PMR CHD C1D C4C .
PMR HHD CHD . .
PMR C4C CHD C3C .
PMR NC C4C . .
PMR C3C C4C C2C .
PMR CAC C3C CBC .
PMR HAC CAC . .
PMR HACA CAC . .
PMR CBC CAC HBC .
PMR HBCB CBC . .
PMR HBCA CBC . .
PMR HBC CBC . .
PMR C2C C3C C1C .
PMR CMC C2C HMC .
PMR HMCB CMC . .
PMR HMCA CMC . .
PMR HMC CMC . .
PMR C1C C2C CHC .
PMR CHC C1C C4B .
PMR HHC CHC . .
PMR C4B CHC NB .
PMR C3B C4B CAB .
PMR CAB C3B CBB .
PMR HAB CAB . .
PMR CBB CAB HBB .
PMR HBBA CBB . .
PMR HBB CBB . .
PMR NB C4B C1B .
PMR C1B NB C2B .
PMR C2B C1B CMB .
PMR CMB C2B HMB .
PMR HMBB CMB . .
PMR HMBA CMB . .
PMR HMB CMB . END
PMR MG NB . ADD
PMR MG NC . ADD
PMR MG ND . ADD
PMR C3B C2B . ADD
PMR C1B CHB . ADD
PMR C1C NC . ADD
PMR C1D C2D . ADD
PMR C4D C3D . ADD
PMR C1A NA . 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
PMR MG NB single 2.045 0.020
PMR MG NC single 2.045 0.020
PMR MG ND single 2.045 0.020
PMR MG NA single 2.045 0.020
PMR CBB CAB double 1.320 0.020
PMR CAB C3B single 1.483 0.020
PMR C3B C2B double 1.490 0.020
PMR C3B C4B single 1.490 0.020
PMR CMB C2B single 1.506 0.020
PMR C2B C1B single 1.490 0.020
PMR C1B CHB double 1.483 0.020
PMR C1B NB single 1.455 0.020
PMR CHB C4A single 1.483 0.020
PMR NB C4B single 1.455 0.020
PMR C4B CHC double 1.483 0.020
PMR CHC C1C single 1.483 0.020
PMR C1C NC double 1.455 0.020
PMR C1C C2C single 1.490 0.020
PMR NC C4C single 1.455 0.020
PMR CMC C2C single 1.506 0.020
PMR C2C C3C double 1.490 0.020
PMR CAC C3C single 1.510 0.020
PMR C3C C4C single 1.490 0.020
PMR CBC CAC single 1.513 0.020
PMR C4C CHD double 1.483 0.020
PMR CHD C1D single 1.483 0.020
PMR C1D C2D double 1.490 0.020
PMR C1D ND single 1.455 0.020
PMR CMD C2D single 1.506 0.020
PMR C2D C3D single 1.490 0.020
PMR ND C4D single 1.405 0.020
PMR C4D C3D double 1.390 0.020
PMR C4D CHA single 1.490 0.020
PMR C3D CAD single 1.490 0.020
PMR OAD CAD double 1.285 0.020
PMR CAD CBD single 1.480 0.020
PMR CGD CBD single 1.500 0.020
PMR CBD CHA single 1.480 0.020
PMR O1D CGD deloc 1.220 0.020
PMR O2D CGD deloc 1.454 0.020
PMR C2O O2D single 1.426 0.020
PMR CHA C1A double 1.490 0.020
PMR C1A NA single 1.455 0.020
PMR C1A C2A single 1.490 0.020
PMR NA C4A double 1.455 0.020
PMR C4A C3A single 1.490 0.020
PMR CMA C3A single 1.506 0.020
PMR C3A C2A double 1.490 0.020
PMR C2A CAA single 1.510 0.020
PMR CAA CBA single 1.524 0.020
PMR CBA CGA single 1.510 0.020
PMR O1A CGA deloc 1.250 0.020
PMR CGA O2A deloc 1.250 0.020
PMR HBB CBB single 1.077 0.020
PMR HBBA CBB single 1.077 0.020
PMR HAB CAB single 1.077 0.020
PMR HMB CMB single 1.059 0.020
PMR HMBA CMB single 1.059 0.020
PMR HMBB CMB single 1.059 0.020
PMR HHB CHB single 1.077 0.020
PMR HHC CHC single 1.077 0.020
PMR HMC CMC single 1.059 0.020
PMR HMCA CMC single 1.059 0.020
PMR HMCB CMC single 1.059 0.020
PMR HAC CAC single 1.092 0.020
PMR HACA CAC single 1.092 0.020
PMR HBC CBC single 1.059 0.020
PMR HBCA CBC single 1.059 0.020
PMR HBCB CBC single 1.059 0.020
PMR HHD CHD single 1.077 0.020
PMR HMD CMD single 1.059 0.020
PMR HMDA CMD single 1.059 0.020
PMR HMDB CMD single 1.059 0.020
PMR HBD CBD single 1.099 0.020
PMR H2O C2O single 1.059 0.020
PMR H2OA C2O single 1.059 0.020
PMR H2OB C2O single 1.059 0.020
PMR HMA CMA single 1.059 0.020
PMR HMAA CMA single 1.059 0.020
PMR HMAB CMA single 1.059 0.020
PMR HAA CAA single 1.092 0.020
PMR HAAA CAA single 1.092 0.020
PMR HBA CBA single 1.092 0.020
PMR HBAA CBA single 1.092 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
PMR O2A CGA O1A 123.000 3.000
PMR O2A CGA CBA 118.500 3.000
PMR O1A CGA CBA 118.500 3.000
PMR CGA CBA HBA 109.470 3.000
PMR CGA CBA HBAA 109.470 3.000
PMR CGA CBA CAA 109.470 3.000
PMR HBA CBA HBAA 107.900 3.000
PMR HBA CBA CAA 109.470 3.000
PMR HBAA CBA CAA 109.470 3.000
PMR CBA CAA HAA 109.470 3.000
PMR CBA CAA HAAA 109.470 3.000
PMR CBA CAA C2A 109.470 3.000
PMR HAA CAA HAAA 107.900 3.000
PMR HAA CAA C2A 109.470 3.000
PMR HAAA CAA C2A 109.470 3.000
PMR CAA C2A C3A 126.000 3.000
PMR CAA C2A C1A 126.000 3.000
PMR C3A C2A C1A 108.000 3.000
PMR C2A C3A CMA 126.000 3.000
PMR C2A C3A C4A 108.000 3.000
PMR CMA C3A C4A 126.000 3.000
PMR C3A CMA HMAB 109.470 3.000
PMR C3A CMA HMAA 109.470 3.000
PMR C3A CMA HMA 109.470 3.000
PMR HMAB CMA HMAA 109.470 3.000
PMR HMAB CMA HMA 109.470 3.000
PMR HMAA CMA HMA 109.470 3.000
PMR C3A C4A CHB 117.000 3.000
PMR C3A C4A NA 108.000 3.000
PMR CHB C4A NA 108.000 3.000
PMR C4A CHB HHB 120.000 3.000
PMR C4A CHB C1B 120.000 3.000
PMR HHB CHB C1B 120.000 3.000
PMR C4A NA MG 109.500 3.000
PMR C4A NA C1A 109.500 3.000
PMR MG NA C1A 109.500 3.000
PMR NA MG NB 90.000 3.000
PMR NA MG NC 90.000 3.000
PMR NA MG ND 90.000 3.000
PMR NB MG NC 90.000 3.000
PMR NB MG ND 90.000 3.000
PMR NC MG ND 90.000 3.000
PMR C2A C1A CHA 108.000 3.000
PMR C2A C1A NA 108.000 3.000
PMR CHA C1A NA 108.000 3.000
PMR C1A CHA CBD 126.000 3.000
PMR C1A CHA C4D 108.000 3.000
PMR CBD CHA C4D 108.000 3.000
PMR CHA CBD HBD 109.470 3.000
PMR CHA CBD CGD 109.500 3.000
PMR CHA CBD CAD 109.500 3.000
PMR HBD CBD CGD 108.810 3.000
PMR HBD CBD CAD 109.470 3.000
PMR CGD CBD CAD 109.500 3.000
PMR CBD CGD O2D 120.000 3.000
PMR CBD CGD O1D 120.500 3.000
PMR O2D CGD O1D 119.000 3.000
PMR CGD O2D C2O 120.000 3.000
PMR O2D C2O H2OB 109.470 3.000
PMR O2D C2O H2OA 109.470 3.000
PMR O2D C2O H2O 109.470 3.000
PMR H2OB C2O H2OA 109.470 3.000
PMR H2OB C2O H2O 109.470 3.000
PMR H2OA C2O H2O 109.470 3.000
PMR CBD CAD OAD 108.000 3.000
PMR CBD CAD C3D 108.000 3.000
PMR OAD CAD C3D 108.000 3.000
PMR CAD C3D C2D 108.000 3.000
PMR CAD C3D C4D 108.000 3.000
PMR C2D C3D C4D 108.000 3.000
PMR C3D C2D CMD 108.000 3.000
PMR C3D C2D C1D 108.000 3.000
PMR CMD C2D C1D 126.000 3.000
PMR C2D CMD HMDB 109.470 3.000
PMR C2D CMD HMDA 109.470 3.000
PMR C2D CMD HMD 109.470 3.000
PMR HMDB CMD HMDA 109.470 3.000
PMR HMDB CMD HMD 109.470 3.000
PMR HMDA CMD HMD 109.470 3.000
PMR CHA C4D ND 108.000 3.000
PMR CHA C4D C3D 108.000 3.000
PMR ND C4D C3D 108.000 3.000
PMR C4D ND C1D 109.500 3.000
PMR C4D ND MG 109.500 3.000
PMR C1D ND MG 109.500 3.000
PMR ND C1D CHD 108.000 3.000
PMR ND C1D C2D 108.000 3.000
PMR CHD C1D C2D 117.000 3.000
PMR C1D CHD HHD 120.000 3.000
PMR C1D CHD C4C 120.000 3.000
PMR HHD CHD C4C 120.000 3.000
PMR CHD C4C NC 108.000 3.000
PMR CHD C4C C3C 117.000 3.000
PMR NC C4C C3C 108.000 3.000
PMR C4C NC MG 109.500 3.000
PMR C4C NC C1C 109.500 3.000
PMR MG NC C1C 109.500 3.000
PMR C4C C3C CAC 126.000 3.000
PMR C4C C3C C2C 108.000 3.000
PMR CAC C3C C2C 126.000 3.000
PMR C3C CAC HAC 109.470 3.000
PMR C3C CAC HACA 109.470 3.000
PMR C3C CAC CBC 109.470 3.000
PMR HAC CAC HACA 107.900 3.000
PMR HAC CAC CBC 109.470 3.000
PMR HACA CAC CBC 109.470 3.000
PMR CAC CBC HBCB 109.470 3.000
PMR CAC CBC HBCA 109.470 3.000
PMR CAC CBC HBC 109.470 3.000
PMR HBCB CBC HBCA 109.470 3.000
PMR HBCB CBC HBC 109.470 3.000
PMR HBCA CBC HBC 109.470 3.000
PMR C3C C2C CMC 126.000 3.000
PMR C3C C2C C1C 108.000 3.000
PMR CMC C2C C1C 126.000 3.000
PMR C2C CMC HMCB 109.470 3.000
PMR C2C CMC HMCA 109.470 3.000
PMR C2C CMC HMC 109.470 3.000
PMR HMCB CMC HMCA 109.470 3.000
PMR HMCB CMC HMC 109.470 3.000
PMR HMCA CMC HMC 109.470 3.000
PMR C2C C1C CHC 117.000 3.000
PMR C2C C1C NC 108.000 3.000
PMR CHC C1C NC 108.000 3.000
PMR C1C CHC HHC 120.000 3.000
PMR C1C CHC C4B 120.000 3.000
PMR HHC CHC C4B 120.000 3.000
PMR CHC C4B C3B 117.000 3.000
PMR CHC C4B NB 108.000 3.000
PMR C3B C4B NB 108.000 3.000
PMR C4B C3B CAB 117.000 3.000
PMR C4B C3B C2B 108.000 3.000
PMR CAB C3B C2B 117.000 3.000
PMR C3B CAB HAB 120.000 3.000
PMR C3B CAB CBB 120.000 3.000
PMR HAB CAB CBB 120.000 3.000
PMR CAB CBB HBBA 120.000 3.000
PMR CAB CBB HBB 120.000 3.000
PMR HBBA CBB HBB 120.000 3.000
PMR C4B NB C1B 109.500 3.000
PMR C4B NB MG 109.500 3.000
PMR C1B NB MG 109.500 3.000
PMR NB C1B C2B 108.000 3.000
PMR NB C1B CHB 108.000 3.000
PMR C2B C1B CHB 117.000 3.000
PMR C1B C2B CMB 126.000 3.000
PMR C1B C2B C3B 108.000 3.000
PMR CMB C2B C3B 126.000 3.000
PMR C2B CMB HMBB 109.470 3.000
PMR C2B CMB HMBA 109.470 3.000
PMR C2B CMB HMB 109.470 3.000
PMR HMBB CMB HMBA 109.470 3.000
PMR HMBB CMB HMB 109.470 3.000
PMR HMBA CMB HMB 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
PMR var_1 O2A CGA CBA CAA 179.980 20.000 3
PMR var_2 CGA CBA CAA C2A 179.999 20.000 3
PMR var_3 CBA CAA C2A C1A -84.976 20.000 2
PMR CONST_1 CAA C2A C3A C4A 180.000 0.000 0
PMR var_4 C2A C3A CMA HMA 179.974 20.000 1
PMR CONST_2 C2A C3A C4A NA 0.000 0.000 0
PMR var_5 C3A C4A CHB C1B 175.862 20.000 1
PMR CONST_3 C3A C4A NA MG 0.000 0.000 0
PMR var_6 C4A NA MG NB 7.845 20.000 1
PMR var_7 NA MG NB C4B -147.989 20.000 1
PMR var_8 NA MG NC C4C -113.516 20.000 1
PMR var_9 NA MG ND C4D -6.312 20.000 1
PMR CONST_4 CAA C2A C1A CHA 0.000 0.000 0
PMR CONST_5 C2A C1A NA C4A 37.293 0.000 0
PMR CONST_6 C2A C1A CHA C4D 180.000 0.000 0
PMR CONST_7 C1A CHA CBD CAD 178.590 0.000 0
PMR var_10 CHA CBD CGD O1D -1.138 20.000 3
PMR var_11 CBD CGD O2D C2O -179.959 20.000 1
PMR var_12 CGD O2D C2O H2O -59.167 20.000 1
PMR CONST_8 CHA CBD CAD C3D -6.504 0.000 0
PMR CONST_9 CBD CAD C3D C2D -159.334 0.000 0
PMR CONST_10 CAD C3D C2D CMD -15.305 0.000 0
PMR var_13 C3D C2D CMD HMD -89.954 20.000 1
PMR CONST_11 C1A CHA C4D ND -3.529 0.000 0
PMR CONST_12 CHA C4D C3D CAD -18.260 0.000 0
PMR CONST_13 CHA C4D ND C1D -142.147 0.000 0
PMR CONST_14 C4D ND C1D CHD 145.721 0.000 0
PMR CONST_15 ND C1D C2D C3D 0.000 0.000 0
PMR var_14 ND C1D CHD C4C -4.602 20.000 1
PMR var_15 C1D CHD C4C C3C -177.011 20.000 1
PMR var_16 CHD C4C NC MG -16.307 20.000 1
PMR CONST_16 CHD C4C C3C C2C 180.000 0.000 0
PMR var_17 C4C C3C CAC CBC -84.930 20.000 2
PMR var_18 C3C CAC CBC HBC 60.025 20.000 3
PMR CONST_17 C4C C3C C2C C1C 0.000 0.000 0
PMR var_19 C3C C2C CMC HMC -90.003 20.000 1
PMR CONST_18 C3C C2C C1C CHC 180.000 0.000 0
PMR CONST_19 C2C C1C NC C4C 38.756 0.000 0
PMR var_20 C2C C1C CHC C4B -175.499 20.000 1
PMR var_21 C1C CHC C4B NB -14.123 20.000 1
PMR CONST_20 CHC C4B C3B CAB 0.000 0.000 0
PMR CONST_21 C4B C3B C2B C1B 0.000 0.000 0
PMR var_22 C4B C3B CAB CBB 0.026 20.000 1
PMR CONST_22 C3B CAB CBB HBB -0.002 0.000 0
PMR CONST_23 CHC C4B NB C1B -135.484 0.000 0
PMR CONST_24 C4B NB C1B C2B -31.715 0.000 0
PMR var_23 NB C1B CHB C4A 8.842 20.000 1
PMR CONST_25 NB C1B C2B CMB 180.000 0.000 0
PMR var_24 C1B C2B CMB HMB 179.962 20.000 1
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
PMR chir_01 NB MG C1B C4B positiv
PMR chir_02 NC MG C1C C4C negativ
PMR chir_03 ND MG C1D C4D positiv
PMR chir_04 CBD CAD CGD CHA positiv
PMR chir_05 NA MG C1A C4A 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
PMR plan-1 CBB 0.020
PMR plan-1 CAB 0.020
PMR plan-1 HBB 0.020
PMR plan-1 HBBA 0.020
PMR plan-1 C3B 0.020
PMR plan-1 HAB 0.020
PMR plan-2 C3B 0.020
PMR plan-2 CAB 0.020
PMR plan-2 C2B 0.020
PMR plan-2 C4B 0.020
PMR plan-2 C1B 0.020
PMR plan-2 NB 0.020
PMR plan-2 CMB 0.020
PMR plan-2 CHB 0.020
PMR plan-2 CHC 0.020
PMR plan-2 HAB 0.020
PMR plan-2 HHB 0.020
PMR plan-2 HHC 0.020
PMR plan-3 CHB 0.020
PMR plan-3 C1B 0.020
PMR plan-3 C4A 0.020
PMR plan-3 HHB 0.020
PMR plan-4 CHC 0.020
PMR plan-4 C4B 0.020
PMR plan-4 C1C 0.020
PMR plan-4 HHC 0.020
PMR plan-5 C1C 0.020
PMR plan-5 CHC 0.020
PMR plan-5 NC 0.020
PMR plan-5 C2C 0.020
PMR plan-5 C3C 0.020
PMR plan-5 C4C 0.020
PMR plan-5 CMC 0.020
PMR plan-5 CAC 0.020
PMR plan-5 CHD 0.020
PMR plan-5 HHC 0.020
PMR plan-5 HHD 0.020
PMR plan-6 CHD 0.020
PMR plan-6 C4C 0.020
PMR plan-6 C1D 0.020
PMR plan-6 HHD 0.020
PMR plan-7 C1D 0.020
PMR plan-7 CHD 0.020
PMR plan-7 C2D 0.020
PMR plan-7 ND 0.020
PMR plan-7 CMD 0.020
PMR plan-7 C3D 0.020
PMR plan-7 C4D 0.020
PMR plan-7 CAD 0.020
PMR plan-7 OAD 0.020
PMR plan-7 CBD 0.020
PMR plan-7 CHA 0.020
PMR plan-7 C1A 0.020
PMR plan-7 HHD 0.020
PMR plan-8 CGD 0.020
PMR plan-8 CBD 0.020
PMR plan-8 O1D 0.020
PMR plan-8 O2D 0.020
PMR plan-9 C1A 0.020
PMR plan-9 CHA 0.020
PMR plan-9 NA 0.020
PMR plan-9 C2A 0.020
PMR plan-9 C4A 0.020
PMR plan-9 C3A 0.020
PMR plan-9 CHB 0.020
PMR plan-9 CMA 0.020
PMR plan-9 CAA 0.020
PMR plan-9 HHB 0.020
PMR plan-10 CGA 0.020
PMR plan-10 CBA 0.020
PMR plan-10 O1A 0.020
PMR plan-10 O2A 0.020
# ------------------------------------------------------
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