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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
CLN CLN 'SULFUR SUBSTITUTED PROTOPORPHYRIN IX' non-polymer 74 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLN
#
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
CLN O2D O OC -0.500 0.000 0.000 0.000
CLN CGD C C 0.000 -0.746 0.233 -0.977
CLN O1D O OC -0.500 -0.460 0.173 -2.193
CLN CBD C CH2 0.000 -2.123 0.593 -0.585
CLN HBD1 H H 0.000 -2.068 0.470 0.498
CLN HBD2 H H 0.000 -2.683 -0.239 -1.017
CLN CAD C CH2 0.000 -2.809 1.874 -0.906
CLN HAD1 H H 0.000 -2.652 2.093 -1.964
CLN HAD2 H H 0.000 -2.360 2.665 -0.301
CLN C3D C CR5 0.000 -4.337 1.797 -0.611
CLN C2D C CR5 0.000 -5.287 1.525 -1.530
CLN CMD C CH3 0.000 -5.051 1.343 -3.020
CLN HMD3 H H 0.000 -5.417 0.397 -3.325
CLN HMD2 H H 0.000 -5.557 2.105 -3.556
CLN HMD1 H H 0.000 -4.013 1.401 -3.226
CLN C1D C CR5 0.000 -6.537 1.514 -0.855
CLN CHD C C1 0.000 -7.783 1.345 -1.460
CLN HHD H H 0.000 -7.845 1.564 -2.513
CLN C4D C CR5 0.000 -4.983 1.929 0.662
CLN CHA C C1 0.000 -4.357 2.220 1.885
CLN HHA H H 0.000 -3.359 2.624 1.846
CLN ND N NT 0.000 -6.349 1.774 0.512
CLN FE FE FE 0.000 -7.709 1.435 1.936
CLN NB N NT 0.000 -8.976 1.003 3.442
CLN C4B C CR5 0.000 -10.282 1.479 3.591
CLN C3B C CR5 0.000 -10.726 1.206 4.929
CLN CAB C C1 0.000 -12.174 1.588 5.381
CLN HAB H H 0.000 -12.447 2.516 5.853
CLN CBB C C2 0.000 -13.066 0.546 5.083
CLN HBB2 H H 0.000 -14.131 0.619 5.322
CLN HBB1 H H 0.000 -12.728 -0.377 4.601
CLN C2B C CR5 0.000 -9.741 0.580 5.568
CLN CMB C CH3 0.000 -9.716 -0.019 7.042
CLN HMB3 H H 0.000 -9.556 -1.072 7.015
CLN HMB2 H H 0.000 -8.933 0.426 7.613
CLN HMB1 H H 0.000 -10.642 0.169 7.537
CLN C1B C CR5 0.000 -8.627 0.475 4.670
CLN CHB C C1 0.000 -7.488 -0.249 4.880
CLN HHB H H 0.000 -7.263 -1.287 5.064
CLN NA N NT 0.000 -6.197 1.552 3.344
CLN C4A C CR5 0.000 -6.372 1.490 4.697
CLN C3A C CR5 0.000 -5.131 1.900 5.415
CLN CMA C CH3 0.000 -5.085 1.931 6.900
CLN HMA3 H H 0.000 -4.292 1.318 7.237
CLN HMA2 H H 0.000 -4.929 2.926 7.223
CLN HMA1 H H 0.000 -6.002 1.571 7.284
CLN C2A C CR5 0.000 -4.267 2.236 4.465
CLN CAA C CH2 0.000 -2.844 2.785 4.560
CLN HAA1 H H 0.000 -2.395 2.582 3.586
CLN HAA2 H H 0.000 -2.354 2.174 5.320
CLN CBA C CH2 0.000 -2.664 4.332 4.920
CLN HBA1 H H 0.000 -1.601 4.577 4.870
CLN HBA2 H H 0.000 -3.027 4.495 5.937
CLN CGA C C 0.000 -3.443 5.227 3.949
CLN O2A O OC -0.500 -4.297 6.039 4.367
CLN O1A O OC -0.500 -3.087 4.951 2.782
CLN C1A C CR5 0.000 -4.918 2.028 3.142
CLN NC N N 0.000 -9.224 1.078 0.526
CLN C4C C C 0.000 -8.987 0.910 -0.818
CLN C3C C CH1 0.000 -10.265 0.625 -1.468
CLN H3C H H 0.000 -10.414 1.679 -1.741
CLN CAC C C1 0.000 -10.481 0.210 -2.727
CLN HAC H H 0.000 -9.888 0.529 -3.567
CLN CBC C C1 0.000 -11.591 -0.711 -2.838
CLN HBC H H 0.000 -12.024 -1.166 -3.713
CLN S S S2 0.000 -12.068 -0.891 -1.023
CLN C2C C CT 0.000 -11.415 0.657 -0.457
CLN CMC C CH3 0.000 -12.624 1.557 -0.520
CLN HMC3 H H 0.000 -13.254 1.355 0.305
CLN HMC2 H H 0.000 -12.311 2.567 -0.489
CLN HMC1 H H 0.000 -13.149 1.376 -1.421
CLN C1C C C 0.000 -10.578 0.818 0.785
CLN CHC C C1 0.000 -11.012 0.749 2.103
CLN HHC H H 0.000 -11.912 0.180 2.263
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
CLN O2D n/a CGD START
CLN CGD O2D CBD .
CLN O1D CGD . .
CLN CBD CGD CAD .
CLN HBD1 CBD . .
CLN HBD2 CBD . .
CLN CAD CBD C3D .
CLN HAD1 CAD . .
CLN HAD2 CAD . .
CLN C3D CAD C4D .
CLN C2D C3D C1D .
CLN CMD C2D HMD1 .
CLN HMD3 CMD . .
CLN HMD2 CMD . .
CLN HMD1 CMD . .
CLN C1D C2D CHD .
CLN CHD C1D HHD .
CLN HHD CHD . .
CLN C4D C3D ND .
CLN CHA C4D HHA .
CLN HHA CHA . .
CLN ND C4D FE .
CLN FE ND NC .
CLN NB FE C4B .
CLN C4B NB C3B .
CLN C3B C4B C2B .
CLN CAB C3B CBB .
CLN HAB CAB . .
CLN CBB CAB HBB1 .
CLN HBB2 CBB . .
CLN HBB1 CBB . .
CLN C2B C3B C1B .
CLN CMB C2B HMB1 .
CLN HMB3 CMB . .
CLN HMB2 CMB . .
CLN HMB1 CMB . .
CLN C1B C2B CHB .
CLN CHB C1B HHB .
CLN HHB CHB . .
CLN NA FE C4A .
CLN C4A NA C3A .
CLN C3A C4A C2A .
CLN CMA C3A HMA1 .
CLN HMA3 CMA . .
CLN HMA2 CMA . .
CLN HMA1 CMA . .
CLN C2A C3A C1A .
CLN CAA C2A CBA .
CLN HAA1 CAA . .
CLN HAA2 CAA . .
CLN CBA CAA CGA .
CLN HBA1 CBA . .
CLN HBA2 CBA . .
CLN CGA CBA O1A .
CLN O2A CGA . .
CLN O1A CGA . .
CLN C1A C2A . .
CLN NC FE C4C .
CLN C4C NC C3C .
CLN C3C C4C CAC .
CLN H3C C3C . .
CLN CAC C3C CBC .
CLN HAC CAC . .
CLN CBC CAC S .
CLN HBC CBC . .
CLN S CBC C2C .
CLN C2C S C1C .
CLN CMC C2C HMC1 .
CLN HMC3 CMC . .
CLN HMC2 CMC . .
CLN HMC1 CMC . .
CLN C1C C2C CHC .
CLN CHC C1C HHC .
CLN HHC CHC . END
CLN CHA C1A . ADD
CLN CHB C4A . ADD
CLN CHC C4B . ADD
CLN CHD C4C . ADD
CLN NA C1A . ADD
CLN NB C1B . ADD
CLN NC C1C . ADD
CLN C2C C3C . ADD
CLN 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
CLN NA FE single 1.945 0.020
CLN NB FE single 1.945 0.020
CLN NC FE single 1.855 0.020
CLN FE ND single 1.945 0.020
CLN CHA C1A double 1.483 0.020
CLN CHA C4D single 1.483 0.020
CLN HHA CHA single 1.077 0.020
CLN CHB C4A single 1.483 0.020
CLN CHB C1B double 1.483 0.020
CLN HHB CHB single 1.077 0.020
CLN CHC C4B double 1.483 0.020
CLN CHC C1C single 1.475 0.020
CLN HHC CHC single 1.077 0.020
CLN CHD C4C double 1.340 0.020
CLN CHD C1D single 1.483 0.020
CLN HHD CHD single 1.077 0.020
CLN NA C1A single 1.455 0.020
CLN C4A NA double 1.455 0.020
CLN C1A C2A single 1.490 0.020
CLN C2A C3A double 1.490 0.020
CLN CAA C2A single 1.510 0.020
CLN C3A C4A single 1.490 0.020
CLN CMA C3A single 1.506 0.020
CLN HMA1 CMA single 1.059 0.020
CLN HMA2 CMA single 1.059 0.020
CLN HMA3 CMA single 1.059 0.020
CLN CBA CAA single 1.524 0.020
CLN HAA1 CAA single 1.092 0.020
CLN HAA2 CAA single 1.092 0.020
CLN CGA CBA single 1.510 0.020
CLN HBA1 CBA single 1.092 0.020
CLN HBA2 CBA single 1.092 0.020
CLN O1A CGA deloc 1.250 0.020
CLN O2A CGA deloc 1.250 0.020
CLN NB C1B single 1.455 0.020
CLN C4B NB single 1.455 0.020
CLN C1B C2B single 1.490 0.020
CLN C2B C3B double 1.490 0.020
CLN CMB C2B single 1.506 0.020
CLN C3B C4B single 1.490 0.020
CLN CAB C3B single 1.483 0.020
CLN HMB1 CMB single 1.059 0.020
CLN HMB2 CMB single 1.059 0.020
CLN HMB3 CMB single 1.059 0.020
CLN CBB CAB double 1.320 0.020
CLN HAB CAB single 1.077 0.020
CLN HBB1 CBB single 1.077 0.020
CLN HBB2 CBB single 1.077 0.020
CLN NC C1C double 1.260 0.020
CLN C4C NC single 1.330 0.020
CLN C1C C2C single 1.507 0.020
CLN C2C C3C single 1.524 0.020
CLN CMC C2C single 1.524 0.020
CLN C2C S single 1.762 0.020
CLN C3C C4C single 1.500 0.020
CLN CAC C3C single 1.510 0.020
CLN H3C C3C single 1.099 0.020
CLN HMC1 CMC single 1.059 0.020
CLN HMC2 CMC single 1.059 0.020
CLN HMC3 CMC single 1.059 0.020
CLN CBC CAC double 1.330 0.020
CLN HAC CAC single 1.077 0.020
CLN S CBC single 1.665 0.020
CLN HBC CBC single 1.077 0.020
CLN ND C1D single 1.455 0.020
CLN ND C4D single 1.455 0.020
CLN C1D C2D double 1.490 0.020
CLN C2D C3D single 1.490 0.020
CLN CMD C2D single 1.506 0.020
CLN C4D C3D double 1.490 0.020
CLN C3D CAD single 1.510 0.020
CLN HMD1 CMD single 1.059 0.020
CLN HMD2 CMD single 1.059 0.020
CLN HMD3 CMD single 1.059 0.020
CLN CAD CBD single 1.524 0.020
CLN HAD1 CAD single 1.092 0.020
CLN HAD2 CAD single 1.092 0.020
CLN CBD CGD single 1.510 0.020
CLN HBD1 CBD single 1.092 0.020
CLN HBD2 CBD single 1.092 0.020
CLN O1D CGD deloc 1.250 0.020
CLN 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
CLN O2D CGD O1D 123.000 3.000
CLN O2D CGD CBD 118.500 3.000
CLN O1D CGD CBD 118.500 3.000
CLN CGD CBD HBD1 109.470 3.000
CLN CGD CBD HBD2 109.470 3.000
CLN CGD CBD CAD 109.470 3.000
CLN HBD1 CBD HBD2 107.900 3.000
CLN HBD1 CBD CAD 109.470 3.000
CLN HBD2 CBD CAD 109.470 3.000
CLN CBD CAD HAD1 109.470 3.000
CLN CBD CAD HAD2 109.470 3.000
CLN CBD CAD C3D 109.470 3.000
CLN HAD1 CAD HAD2 107.900 3.000
CLN HAD1 CAD C3D 109.470 3.000
CLN HAD2 CAD C3D 109.470 3.000
CLN CAD C3D C2D 126.000 3.000
CLN CAD C3D C4D 126.000 3.000
CLN C2D C3D C4D 108.000 3.000
CLN C3D C2D CMD 126.000 3.000
CLN C3D C2D C1D 108.000 3.000
CLN CMD C2D C1D 126.000 3.000
CLN C2D CMD HMD3 109.470 3.000
CLN C2D CMD HMD2 109.470 3.000
CLN C2D CMD HMD1 109.470 3.000
CLN HMD3 CMD HMD2 109.470 3.000
CLN HMD3 CMD HMD1 109.470 3.000
CLN HMD2 CMD HMD1 109.470 3.000
CLN C2D C1D CHD 117.000 3.000
CLN C2D C1D ND 108.000 3.000
CLN CHD C1D ND 108.000 3.000
CLN C1D CHD HHD 120.000 3.000
CLN C1D CHD C4C 120.000 3.000
CLN HHD CHD C4C 120.000 3.000
CLN C3D C4D CHA 117.000 3.000
CLN C3D C4D ND 108.000 3.000
CLN CHA C4D ND 108.000 3.000
CLN C4D CHA HHA 120.000 3.000
CLN C4D CHA C1A 120.000 3.000
CLN HHA CHA C1A 120.000 3.000
CLN C4D ND FE 109.500 3.000
CLN C4D ND C1D 109.500 3.000
CLN FE ND C1D 109.500 3.000
CLN ND FE NB 180.000 3.000
CLN ND FE NA 90.000 3.000
CLN ND FE NC 90.000 3.000
CLN NB FE NA 90.000 3.000
CLN NB FE NC 90.000 3.000
CLN NA FE NC 180.000 3.000
CLN FE NB C4B 109.500 3.000
CLN FE NB C1B 109.500 3.000
CLN C4B NB C1B 109.500 3.000
CLN NB C4B C3B 108.000 3.000
CLN NB C4B CHC 108.000 3.000
CLN C3B C4B CHC 117.000 3.000
CLN C4B C3B CAB 117.000 3.000
CLN C4B C3B C2B 108.000 3.000
CLN CAB C3B C2B 117.000 3.000
CLN C3B CAB HAB 120.000 3.000
CLN C3B CAB CBB 120.000 3.000
CLN HAB CAB CBB 120.000 3.000
CLN CAB CBB HBB2 120.000 3.000
CLN CAB CBB HBB1 120.000 3.000
CLN HBB2 CBB HBB1 120.000 3.000
CLN C3B C2B CMB 126.000 3.000
CLN C3B C2B C1B 108.000 3.000
CLN CMB C2B C1B 126.000 3.000
CLN C2B CMB HMB3 109.470 3.000
CLN C2B CMB HMB2 109.470 3.000
CLN C2B CMB HMB1 109.470 3.000
CLN HMB3 CMB HMB2 109.470 3.000
CLN HMB3 CMB HMB1 109.470 3.000
CLN HMB2 CMB HMB1 109.470 3.000
CLN C2B C1B CHB 117.000 3.000
CLN C2B C1B NB 108.000 3.000
CLN CHB C1B NB 108.000 3.000
CLN C1B CHB HHB 120.000 3.000
CLN C1B CHB C4A 120.000 3.000
CLN HHB CHB C4A 120.000 3.000
CLN FE NA C4A 109.500 3.000
CLN FE NA C1A 109.500 3.000
CLN C4A NA C1A 109.500 3.000
CLN NA C4A C3A 108.000 3.000
CLN NA C4A CHB 108.000 3.000
CLN C3A C4A CHB 117.000 3.000
CLN C4A C3A CMA 126.000 3.000
CLN C4A C3A C2A 108.000 3.000
CLN CMA C3A C2A 126.000 3.000
CLN C3A CMA HMA3 109.470 3.000
CLN C3A CMA HMA2 109.470 3.000
CLN C3A CMA HMA1 109.470 3.000
CLN HMA3 CMA HMA2 109.470 3.000
CLN HMA3 CMA HMA1 109.470 3.000
CLN HMA2 CMA HMA1 109.470 3.000
CLN C3A C2A CAA 126.000 3.000
CLN C3A C2A C1A 108.000 3.000
CLN CAA C2A C1A 126.000 3.000
CLN C2A CAA HAA1 109.470 3.000
CLN C2A CAA HAA2 109.470 3.000
CLN C2A CAA CBA 109.470 3.000
CLN HAA1 CAA HAA2 107.900 3.000
CLN HAA1 CAA CBA 109.470 3.000
CLN HAA2 CAA CBA 109.470 3.000
CLN CAA CBA HBA1 109.470 3.000
CLN CAA CBA HBA2 109.470 3.000
CLN CAA CBA CGA 109.470 3.000
CLN HBA1 CBA HBA2 107.900 3.000
CLN HBA1 CBA CGA 109.470 3.000
CLN HBA2 CBA CGA 109.470 3.000
CLN CBA CGA O2A 118.500 3.000
CLN CBA CGA O1A 118.500 3.000
CLN O2A CGA O1A 123.000 3.000
CLN C2A C1A CHA 117.000 3.000
CLN C2A C1A NA 108.000 3.000
CLN CHA C1A NA 108.000 3.000
CLN FE NC C4C 120.000 3.000
CLN FE NC C1C 120.000 3.000
CLN C4C NC C1C 120.000 3.000
CLN NC C4C C3C 116.500 3.000
CLN NC C4C CHD 116.500 3.000
CLN C3C C4C CHD 120.000 3.000
CLN C4C C3C H3C 108.810 3.000
CLN C4C C3C CAC 109.470 3.000
CLN C4C C3C C2C 109.470 3.000
CLN H3C C3C CAC 108.810 3.000
CLN H3C C3C C2C 108.340 3.000
CLN CAC C3C C2C 109.470 3.000
CLN C3C CAC HAC 120.000 3.000
CLN C3C CAC CBC 120.000 3.000
CLN HAC CAC CBC 120.000 3.000
CLN CAC CBC HBC 120.000 3.000
CLN CAC CBC S 120.000 3.000
CLN HBC CBC S 120.000 3.000
CLN CBC S C2C 97.525 3.000
CLN S C2C CMC 109.500 3.000
CLN S C2C C1C 109.500 3.000
CLN S C2C C3C 109.500 3.000
CLN CMC C2C C1C 109.470 3.000
CLN CMC C2C C3C 111.000 3.000
CLN C1C C2C C3C 109.470 3.000
CLN C2C CMC HMC3 109.470 3.000
CLN C2C CMC HMC2 109.470 3.000
CLN C2C CMC HMC1 109.470 3.000
CLN HMC3 CMC HMC2 109.470 3.000
CLN HMC3 CMC HMC1 109.470 3.000
CLN HMC2 CMC HMC1 109.470 3.000
CLN C2C C1C CHC 120.000 3.000
CLN C2C C1C NC 116.500 3.000
CLN CHC C1C NC 116.500 3.000
CLN C1C CHC HHC 120.000 3.000
CLN C1C CHC C4B 120.000 3.000
CLN HHC CHC C4B 120.000 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
CLN var_1 O2D CGD CBD CAD 120.002 20.000 3
CLN var_2 CGD CBD CAD C3D 167.699 20.000 3
CLN var_3 CBD CAD C3D C4D 80.138 20.000 2
CLN CONST_1 CAD C3D C2D C1D 180.000 0.000 0
CLN var_4 C3D C2D CMD HMD1 3.588 20.000 1
CLN CONST_2 C3D C2D C1D CHD 180.000 0.000 0
CLN var_5 C2D C1D CHD C4C 150.000 20.000 1
CLN var_6 C1D CHD C4C NC 30.000 20.000 1
CLN CONST_3 CAD C3D C4D ND 180.000 0.000 0
CLN var_7 C3D C4D CHA C1A -150.000 20.000 1
CLN var_8 C4D CHA C1A C2A 180.000 20.000 1
CLN CONST_4 C3D C4D ND FE 150.000 0.000 0
CLN CONST_5 C4D ND C1D C2D 0.000 0.000 0
CLN var_9 C4D ND FE NA 0.000 20.000 1
CLN var_10 C1B NB FE NA 0.000 20.000 1
CLN CONST_6 FE NB C1B C2B 180.000 0.000 0
CLN CONST_7 FE NB C4B C3B 180.000 0.000 0
CLN CONST_8 NB C4B C3B C2B 0.000 0.000 0
CLN var_11 C4B C3B CAB CBB 87.432 20.000 1
CLN CONST_9 C3B CAB CBB HBB1 -0.012 0.000 0
CLN CONST_10 C4B C3B C2B C1B 0.000 0.000 0
CLN var_12 C3B C2B CMB HMB1 -1.855 20.000 1
CLN CONST_11 C3B C2B C1B CHB 180.000 0.000 0
CLN var_13 C2B C1B CHB C4A 180.000 20.000 1
CLN var_14 C1B CHB C4A NA -30.000 20.000 1
CLN var_15 C1A NA FE ND 0.000 20.000 1
CLN CONST_12 FE NA C1A C2A 180.000 0.000 0
CLN CONST_13 FE NA C4A C3A 180.000 0.000 0
CLN CONST_14 NA C4A C3A C2A 0.000 0.000 0
CLN var_16 C4A C3A CMA HMA1 3.682 20.000 1
CLN CONST_15 C4A C3A C2A C1A 0.000 0.000 0
CLN var_17 C3A C2A CAA CBA -77.273 20.000 2
CLN var_18 C2A CAA CBA CGA -54.947 20.000 3
CLN var_19 CAA CBA CGA O1A -54.923 20.000 3
CLN CONST_16 C3A C2A C1A CHA 180.000 0.000 0
CLN var_20 C4C NC FE ND 0.000 20.000 1
CLN CONST_17 FE NC C1C C2C 180.000 0.000 0
CLN CONST_18 FE NC C4C C3C 180.000 0.000 0
CLN var_21 NC C4C C3C CAC 180.000 20.000 3
CLN var_22 C4C C3C CAC CBC 150.000 20.000 1
CLN var_23 C3C CAC CBC S 0.000 20.000 1
CLN var_24 CAC CBC S C2C 30.000 20.000 1
CLN var_25 CBC S C2C C1C -120.000 20.000 1
CLN var_26 S C2C C3C C4C -120.000 20.000 1
CLN var_27 S C2C CMC HMC1 -43.001 20.000 1
CLN var_28 S C2C C1C CHC -60.000 20.000 1
CLN var_29 C2C C1C CHC C4B 180.000 20.000 1
CLN var_30 C1C CHC C4B NB 0.000 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
CLN chir_01 NA FE C1A C4A negativ
CLN chir_02 NB FE C1B C4B negativ
CLN chir_03 C2C C1C C3C CMC positiv
CLN chir_04 C3C C2C C4C CAC negativ
CLN chir_05 ND FE C1D C4D positiv
CLN chir_06 FE ND NB NA cross2
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
CLN plan-1 CHA 0.020
CLN plan-1 C1A 0.020
CLN plan-1 C4D 0.020
CLN plan-1 HHA 0.020
CLN plan-2 CHB 0.020
CLN plan-2 C4A 0.020
CLN plan-2 C1B 0.020
CLN plan-2 HHB 0.020
CLN plan-3 CHC 0.020
CLN plan-3 C4B 0.020
CLN plan-3 C1C 0.020
CLN plan-3 HHC 0.020
CLN plan-4 CHD 0.020
CLN plan-4 C4C 0.020
CLN plan-4 C1D 0.020
CLN plan-4 HHD 0.020
CLN plan-5 C1A 0.020
CLN plan-5 CHA 0.020
CLN plan-5 NA 0.020
CLN plan-5 C2A 0.020
CLN plan-5 C3A 0.020
CLN plan-5 C4A 0.020
CLN plan-5 CAA 0.020
CLN plan-5 CMA 0.020
CLN plan-5 CHB 0.020
CLN plan-5 HHA 0.020
CLN plan-5 HHB 0.020
CLN plan-6 CGA 0.020
CLN plan-6 CBA 0.020
CLN plan-6 O1A 0.020
CLN plan-6 O2A 0.020
CLN plan-7 C1B 0.020
CLN plan-7 CHB 0.020
CLN plan-7 NB 0.020
CLN plan-7 C2B 0.020
CLN plan-7 C3B 0.020
CLN plan-7 C4B 0.020
CLN plan-7 CMB 0.020
CLN plan-7 CAB 0.020
CLN plan-7 CHC 0.020
CLN plan-7 HHB 0.020
CLN plan-7 HAB 0.020
CLN plan-7 HHC 0.020
CLN plan-8 CAB 0.020
CLN plan-8 C3B 0.020
CLN plan-8 CBB 0.020
CLN plan-8 HAB 0.020
CLN plan-8 HBB1 0.020
CLN plan-8 HBB2 0.020
CLN plan-9 NC 0.020
CLN plan-9 FE 0.020
CLN plan-9 C1C 0.020
CLN plan-9 C4C 0.020
CLN plan-10 C1C 0.020
CLN plan-10 CHC 0.020
CLN plan-10 NC 0.020
CLN plan-10 C2C 0.020
CLN plan-10 HHC 0.020
CLN plan-11 C4C 0.020
CLN plan-11 CHD 0.020
CLN plan-11 NC 0.020
CLN plan-11 C3C 0.020
CLN plan-11 HHD 0.020
CLN plan-12 CAC 0.020
CLN plan-12 C3C 0.020
CLN plan-12 CBC 0.020
CLN plan-12 HAC 0.020
CLN plan-12 HBC 0.020
CLN plan-13 CBC 0.020
CLN plan-13 CAC 0.020
CLN plan-13 S 0.020
CLN plan-13 HBC 0.020
CLN plan-13 HAC 0.020
CLN plan-14 C1D 0.020
CLN plan-14 CHD 0.020
CLN plan-14 ND 0.020
CLN plan-14 C2D 0.020
CLN plan-14 C3D 0.020
CLN plan-14 C4D 0.020
CLN plan-14 CMD 0.020
CLN plan-14 CAD 0.020
CLN plan-14 CHA 0.020
CLN plan-14 HHD 0.020
CLN plan-14 HHA 0.020
CLN plan-15 CGD 0.020
CLN plan-15 CBD 0.020
CLN plan-15 O1D 0.020
CLN plan-15 O2D 0.020
# ------------------------------------------------------
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