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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
HEV HEV '5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPH' non-polymer 75 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HEV
#
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
HEV O2D O OC -0.500 0.000 0.000 0.000
HEV CGD C C 0.000 -0.715 -0.663 0.784
HEV O1D O OC -0.500 -1.443 -0.255 1.716
HEV CBD C CH2 0.000 -0.653 -2.114 0.613
HEV HBD1 H H 0.000 -0.393 -2.347 -0.422
HEV HBD2 H H 0.000 -1.626 -2.549 0.850
HEV CAD C CH2 0.000 0.379 -2.677 1.523
HEV HAD1 H H 0.000 0.604 -1.890 2.247
HEV HAD2 H H 0.000 1.258 -2.863 0.904
HEV C3D C CR5 0.000 -0.007 -3.964 2.268
HEV C2D C CR5 0.000 -0.134 -5.203 1.715
HEV CMD C CH3 0.000 0.049 -5.596 0.252
HEV HMD3 H H 0.000 0.818 -6.322 0.171
HEV HMD2 H H 0.000 -0.855 -6.000 -0.126
HEV HMD1 H H 0.000 0.315 -4.741 -0.317
HEV C1D C CR5 0.000 -0.491 -6.051 2.797
HEV CHD C C1 0.000 -0.774 -7.388 2.687
HEV HHD H H 0.000 -0.831 -7.796 1.693
HEV C4D C CR5 0.000 -0.378 -4.041 3.681
HEV CHA C C1 0.000 -0.460 -2.994 4.511
HEV HHA H H 0.000 0.036 -2.085 4.216
HEV ND N NR5 0.000 -0.827 -5.312 3.967
HEV FE FE FE 0.000 -1.507 -6.012 5.661
HEV NB N NR5 0.000 -2.106 -6.610 7.381
HEV C4B C CR5 0.000 -2.513 -7.902 7.738
HEV C3B C CR5 0.000 -3.046 -7.941 9.101
HEV CAB C C1 0.000 -3.752 -9.002 9.745
HEV HAB H H 0.000 -4.426 -8.691 10.525
HEV CBB C C2 0.000 -3.707 -10.328 9.530
HEV HBB2 H H 0.000 -4.318 -10.999 10.118
HEV HBB1 H H 0.000 -3.060 -10.737 8.766
HEV C2B C CR5 0.000 -2.990 -6.606 9.599
HEV CMB C C1 0.000 -3.292 -6.053 10.960
HEV HMB H H 0.000 -3.762 -5.090 11.067
HEV CM2 C C2 0.000 -2.962 -6.788 12.058
HEV HM22 H H 0.000 -2.488 -7.759 11.955
HEV HM21 H H 0.000 -3.168 -6.417 13.057
HEV C1B C CR5 0.000 -2.229 -5.897 8.576
HEV CHB C C1 0.000 -1.724 -4.587 8.749
HEV HHB H H 0.000 -1.145 -4.258 9.595
HEV NC N NT 0.000 -1.210 -7.820 4.957
HEV C4C C CR5 0.000 -0.988 -8.247 3.721
HEV C3C C CR5 0.000 -0.869 -9.773 3.655
HEV CAC C C1 0.000 -0.749 -10.545 2.512
HEV HAC H H 0.000 0.174 -10.890 2.078
HEV CBC C C2 0.000 -1.978 -10.790 2.038
HEV HBC2 H H 0.000 -2.111 -11.382 1.143
HEV HBC1 H H 0.000 -2.848 -10.399 2.547
HEV C2C C CR5 0.000 -1.095 -10.175 4.873
HEV CMC C C1 0.000 -1.226 -11.616 5.421
HEV HMC H H 0.000 -2.108 -12.037 5.875
HEV CM1 C C2 0.000 -0.048 -12.261 5.235
HEV HM12 H H 0.000 0.790 -11.757 4.767
HEV HM11 H H 0.000 0.075 -13.290 5.551
HEV C1C C CR5 0.000 -1.465 -8.926 5.643
HEV CHC C C1 0.000 -1.831 -8.953 6.996
HEV HHC H H 0.000 -1.581 -9.846 7.545
HEV NA N NR5 0.000 -1.590 -4.117 6.319
HEV C4A C CR5 0.000 -2.125 -3.683 7.539
HEV C3A C CR5 0.000 -1.820 -2.274 7.797
HEV CMA C CH3 0.000 -2.250 -1.456 9.024
HEV HMA3 H H 0.000 -1.408 -0.960 9.440
HEV HMA2 H H 0.000 -2.973 -0.732 8.740
HEV HMA1 H H 0.000 -2.671 -2.099 9.756
HEV C2A C CR5 0.000 -1.241 -1.851 6.637
HEV C1A C CR5 0.000 -1.131 -2.991 5.717
HEV CAA C CH2 0.000 -0.758 -0.435 6.305
HEV HAA1 H H 0.000 -1.477 0.290 6.691
HEV HAA2 H H 0.000 -0.679 -0.326 5.222
HEV CBA C CH2 0.000 0.619 -0.187 6.949
HEV HBA1 H H 0.000 1.339 -0.854 6.470
HEV HBA2 H H 0.000 0.544 -0.435 8.010
HEV CGA C C 0.000 1.081 1.253 6.795
HEV O1A O OC -0.500 0.801 1.833 5.723
HEV O2A O OC -0.500 1.715 1.764 7.745
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
HEV O2D n/a CGD START
HEV CGD O2D CBD .
HEV O1D CGD . .
HEV CBD CGD CAD .
HEV HBD1 CBD . .
HEV HBD2 CBD . .
HEV CAD CBD C3D .
HEV HAD1 CAD . .
HEV HAD2 CAD . .
HEV C3D CAD C4D .
HEV C2D C3D C1D .
HEV CMD C2D HMD1 .
HEV HMD3 CMD . .
HEV HMD2 CMD . .
HEV HMD1 CMD . .
HEV C1D C2D CHD .
HEV CHD C1D HHD .
HEV HHD CHD . .
HEV C4D C3D ND .
HEV CHA C4D HHA .
HEV HHA CHA . .
HEV ND C4D FE .
HEV FE ND NA .
HEV NB FE C4B .
HEV C4B NB C3B .
HEV C3B C4B C2B .
HEV CAB C3B CBB .
HEV HAB CAB . .
HEV CBB CAB HBB1 .
HEV HBB2 CBB . .
HEV HBB1 CBB . .
HEV C2B C3B C1B .
HEV CMB C2B CM2 .
HEV HMB CMB . .
HEV CM2 CMB HM21 .
HEV HM22 CM2 . .
HEV HM21 CM2 . .
HEV C1B C2B CHB .
HEV CHB C1B HHB .
HEV HHB CHB . .
HEV NC FE C4C .
HEV C4C NC C3C .
HEV C3C C4C C2C .
HEV CAC C3C CBC .
HEV HAC CAC . .
HEV CBC CAC HBC1 .
HEV HBC2 CBC . .
HEV HBC1 CBC . .
HEV C2C C3C C1C .
HEV CMC C2C CM1 .
HEV HMC CMC . .
HEV CM1 CMC HM11 .
HEV HM12 CM1 . .
HEV HM11 CM1 . .
HEV C1C C2C CHC .
HEV CHC C1C HHC .
HEV HHC CHC . .
HEV NA FE C4A .
HEV C4A NA C3A .
HEV C3A C4A C2A .
HEV CMA C3A HMA1 .
HEV HMA3 CMA . .
HEV HMA2 CMA . .
HEV HMA1 CMA . .
HEV C2A C3A CAA .
HEV C1A C2A . .
HEV CAA C2A CBA .
HEV HAA1 CAA . .
HEV HAA2 CAA . .
HEV CBA CAA CGA .
HEV HBA1 CBA . .
HEV HBA2 CBA . .
HEV CGA CBA O2A .
HEV O1A CGA . .
HEV O2A CGA . END
HEV CHA C1A . ADD
HEV CHB C4A . ADD
HEV CHC C4B . ADD
HEV CHD C4C . ADD
HEV NA C1A . ADD
HEV NB C1B . ADD
HEV NC C1C . ADD
HEV 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
HEV NA FE single 2.090 0.020
HEV NB FE single 2.090 0.020
HEV NC FE single 1.945 0.020
HEV FE ND single 2.090 0.020
HEV CHA C1A double 1.483 0.020
HEV CHA C4D single 1.483 0.020
HEV HHA CHA single 1.077 0.020
HEV CHB C4A double 1.483 0.020
HEV CHB C1B single 1.483 0.020
HEV HHB CHB single 1.077 0.020
HEV CHC C4B double 1.483 0.020
HEV CHC C1C single 1.483 0.020
HEV HHC CHC single 1.077 0.020
HEV CHD C4C single 1.483 0.020
HEV CHD C1D double 1.483 0.020
HEV HHD CHD single 1.077 0.020
HEV NA C1A single 1.337 0.020
HEV C4A NA single 1.337 0.020
HEV C1A C2A single 1.490 0.020
HEV C2A C3A double 1.490 0.020
HEV CAA C2A single 1.510 0.020
HEV C3A C4A single 1.490 0.020
HEV CMA C3A single 1.506 0.020
HEV HMA1 CMA single 1.059 0.020
HEV HMA2 CMA single 1.059 0.020
HEV HMA3 CMA single 1.059 0.020
HEV CBA CAA single 1.524 0.020
HEV HAA1 CAA single 1.092 0.020
HEV HAA2 CAA single 1.092 0.020
HEV CGA CBA single 1.510 0.020
HEV HBA1 CBA single 1.092 0.020
HEV HBA2 CBA single 1.092 0.020
HEV O1A CGA deloc 1.250 0.020
HEV O2A CGA deloc 1.250 0.020
HEV NB C1B double 1.337 0.020
HEV C4B NB single 1.337 0.020
HEV C1B C2B single 1.490 0.020
HEV C2B C3B double 1.490 0.020
HEV CMB C2B single 1.483 0.020
HEV C3B C4B single 1.490 0.020
HEV CAB C3B single 1.483 0.020
HEV CM2 CMB double 1.320 0.020
HEV HMB CMB single 1.077 0.020
HEV HM11 CM1 single 1.077 0.020
HEV HM12 CM1 single 1.077 0.020
HEV CBB CAB double 1.320 0.020
HEV HAB CAB single 1.077 0.020
HEV HBB1 CBB single 1.077 0.020
HEV HBB2 CBB single 1.077 0.020
HEV NC C1C single 1.455 0.020
HEV C4C NC single 1.455 0.020
HEV C1C C2C double 1.490 0.020
HEV C2C C3C single 1.490 0.020
HEV CMC C2C single 1.483 0.020
HEV C3C C4C double 1.490 0.020
HEV CAC C3C single 1.483 0.020
HEV CM1 CMC double 1.320 0.020
HEV HMC CMC single 1.077 0.020
HEV HM21 CM2 single 1.077 0.020
HEV HM22 CM2 single 1.077 0.020
HEV CBC CAC double 1.320 0.020
HEV HAC CAC single 1.077 0.020
HEV HBC1 CBC single 1.077 0.020
HEV HBC2 CBC single 1.077 0.020
HEV ND C1D single 1.337 0.020
HEV ND C4D double 1.337 0.020
HEV C1D C2D single 1.490 0.020
HEV C2D C3D double 1.490 0.020
HEV CMD C2D single 1.506 0.020
HEV C4D C3D single 1.490 0.020
HEV C3D CAD single 1.510 0.020
HEV HMD1 CMD single 1.059 0.020
HEV HMD2 CMD single 1.059 0.020
HEV HMD3 CMD single 1.059 0.020
HEV CAD CBD single 1.524 0.020
HEV HAD1 CAD single 1.092 0.020
HEV HAD2 CAD single 1.092 0.020
HEV CBD CGD single 1.510 0.020
HEV HBD1 CBD single 1.092 0.020
HEV HBD2 CBD single 1.092 0.020
HEV O1D CGD deloc 1.250 0.020
HEV 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
HEV O2D CGD O1D 123.000 3.000
HEV O2D CGD CBD 118.500 3.000
HEV O1D CGD CBD 118.500 3.000
HEV CGD CBD HBD1 109.470 3.000
HEV CGD CBD HBD2 109.470 3.000
HEV CGD CBD CAD 109.470 3.000
HEV HBD1 CBD HBD2 107.900 3.000
HEV HBD1 CBD CAD 109.470 3.000
HEV HBD2 CBD CAD 109.470 3.000
HEV CBD CAD HAD1 109.470 3.000
HEV CBD CAD HAD2 109.470 3.000
HEV CBD CAD C3D 109.470 3.000
HEV HAD1 CAD HAD2 107.900 3.000
HEV HAD1 CAD C3D 109.470 3.000
HEV HAD2 CAD C3D 109.470 3.000
HEV CAD C3D C2D 126.000 3.000
HEV CAD C3D C4D 126.000 3.000
HEV C2D C3D C4D 108.000 3.000
HEV C3D C2D CMD 126.000 3.000
HEV C3D C2D C1D 108.000 3.000
HEV CMD C2D C1D 126.000 3.000
HEV C2D CMD HMD3 109.470 3.000
HEV C2D CMD HMD2 109.470 3.000
HEV C2D CMD HMD1 109.470 3.000
HEV HMD3 CMD HMD2 109.470 3.000
HEV HMD3 CMD HMD1 109.470 3.000
HEV HMD2 CMD HMD1 109.470 3.000
HEV C2D C1D CHD 117.000 3.000
HEV C2D C1D ND 108.000 3.000
HEV CHD C1D ND 108.000 3.000
HEV C1D CHD HHD 120.000 3.000
HEV C1D CHD C4C 120.000 3.000
HEV HHD CHD C4C 120.000 3.000
HEV C3D C4D CHA 117.000 3.000
HEV C3D C4D ND 108.000 3.000
HEV CHA C4D ND 108.000 3.000
HEV C4D CHA HHA 120.000 3.000
HEV C4D CHA C1A 120.000 3.000
HEV HHA CHA C1A 120.000 3.000
HEV C4D ND FE 126.000 3.000
HEV C4D ND C1D 108.000 3.000
HEV FE ND C1D 126.000 3.000
HEV ND FE NB 180.000 3.000
HEV ND FE NC 90.000 3.000
HEV ND FE NA 90.000 3.000
HEV NB FE NC 90.000 3.000
HEV NB FE NA 90.000 3.000
HEV NC FE NA 180.000 3.000
HEV FE NB C4B 126.000 3.000
HEV FE NB C1B 126.000 3.000
HEV C4B NB C1B 108.000 3.000
HEV NB C4B C3B 108.000 3.000
HEV NB C4B CHC 108.000 3.000
HEV C3B C4B CHC 117.000 3.000
HEV C4B C3B CAB 117.000 3.000
HEV C4B C3B C2B 108.000 3.000
HEV CAB C3B C2B 117.000 3.000
HEV C3B CAB HAB 120.000 3.000
HEV C3B CAB CBB 120.000 3.000
HEV HAB CAB CBB 120.000 3.000
HEV CAB CBB HBB2 120.000 3.000
HEV CAB CBB HBB1 120.000 3.000
HEV HBB2 CBB HBB1 120.000 3.000
HEV C3B C2B CMB 117.000 3.000
HEV C3B C2B C1B 108.000 3.000
HEV CMB C2B C1B 117.000 3.000
HEV C2B CMB HMB 120.000 3.000
HEV C2B CMB CM2 120.000 3.000
HEV HMB CMB CM2 120.000 3.000
HEV CMB CM2 HM22 120.000 3.000
HEV CMB CM2 HM21 120.000 3.000
HEV HM22 CM2 HM21 120.000 3.000
HEV C2B C1B CHB 117.000 3.000
HEV C2B C1B NB 108.000 3.000
HEV CHB C1B NB 108.000 3.000
HEV C1B CHB HHB 120.000 3.000
HEV C1B CHB C4A 120.000 3.000
HEV HHB CHB C4A 120.000 3.000
HEV FE NC C4C 109.500 3.000
HEV FE NC C1C 109.500 3.000
HEV C4C NC C1C 109.500 3.000
HEV NC C4C C3C 108.000 3.000
HEV NC C4C CHD 108.000 3.000
HEV C3C C4C CHD 117.000 3.000
HEV C4C C3C CAC 117.000 3.000
HEV C4C C3C C2C 108.000 3.000
HEV CAC C3C C2C 117.000 3.000
HEV C3C CAC HAC 120.000 3.000
HEV C3C CAC CBC 120.000 3.000
HEV HAC CAC CBC 120.000 3.000
HEV CAC CBC HBC2 120.000 3.000
HEV CAC CBC HBC1 120.000 3.000
HEV HBC2 CBC HBC1 120.000 3.000
HEV C3C C2C CMC 117.000 3.000
HEV C3C C2C C1C 108.000 3.000
HEV CMC C2C C1C 117.000 3.000
HEV C2C CMC HMC 120.000 3.000
HEV C2C CMC CM1 120.000 3.000
HEV HMC CMC CM1 120.000 3.000
HEV CMC CM1 HM12 120.000 3.000
HEV CMC CM1 HM11 120.000 3.000
HEV HM12 CM1 HM11 120.000 3.000
HEV C2C C1C CHC 117.000 3.000
HEV C2C C1C NC 108.000 3.000
HEV CHC C1C NC 108.000 3.000
HEV C1C CHC HHC 120.000 3.000
HEV C1C CHC C4B 120.000 3.000
HEV HHC CHC C4B 120.000 3.000
HEV FE NA C4A 126.000 3.000
HEV FE NA C1A 126.000 3.000
HEV C4A NA C1A 108.000 3.000
HEV NA C4A C3A 108.000 3.000
HEV NA C4A CHB 108.000 3.000
HEV C3A C4A CHB 117.000 3.000
HEV C4A C3A CMA 126.000 3.000
HEV C4A C3A C2A 108.000 3.000
HEV CMA C3A C2A 126.000 3.000
HEV C3A CMA HMA3 109.470 3.000
HEV C3A CMA HMA2 109.470 3.000
HEV C3A CMA HMA1 109.470 3.000
HEV HMA3 CMA HMA2 109.470 3.000
HEV HMA3 CMA HMA1 109.470 3.000
HEV HMA2 CMA HMA1 109.470 3.000
HEV C3A C2A C1A 108.000 3.000
HEV C3A C2A CAA 126.000 3.000
HEV C1A C2A CAA 126.000 3.000
HEV C2A C1A CHA 117.000 3.000
HEV C2A C1A NA 108.000 3.000
HEV CHA C1A NA 108.000 3.000
HEV C2A CAA HAA1 109.470 3.000
HEV C2A CAA HAA2 109.470 3.000
HEV C2A CAA CBA 109.470 3.000
HEV HAA1 CAA HAA2 107.900 3.000
HEV HAA1 CAA CBA 109.470 3.000
HEV HAA2 CAA CBA 109.470 3.000
HEV CAA CBA HBA1 109.470 3.000
HEV CAA CBA HBA2 109.470 3.000
HEV CAA CBA CGA 109.470 3.000
HEV HBA1 CBA HBA2 107.900 3.000
HEV HBA1 CBA CGA 109.470 3.000
HEV HBA2 CBA CGA 109.470 3.000
HEV CBA CGA O1A 118.500 3.000
HEV CBA CGA O2A 118.500 3.000
HEV O1A CGA O2A 123.000 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
HEV var_1 O2D CGD CBD CAD 93.040 20.000 3
HEV var_2 CGD CBD CAD C3D 136.842 20.000 3
HEV var_3 CBD CAD C3D C4D -104.325 20.000 2
HEV CONST_1 CAD C3D C2D C1D 180.000 0.000 0
HEV var_4 C3D C2D CMD HMD1 0.674 20.000 1
HEV CONST_2 C3D C2D C1D CHD 180.000 0.000 0
HEV var_5 C2D C1D CHD C4C 180.000 20.000 1
HEV var_6 C1D CHD C4C NC 0.000 20.000 1
HEV CONST_3 CAD C3D C4D ND 180.000 0.000 0
HEV var_7 C3D C4D CHA C1A 150.000 20.000 1
HEV var_8 C4D CHA C1A C2A 180.000 20.000 1
HEV CONST_4 C3D C4D ND FE 180.000 0.000 0
HEV CONST_5 C4D ND C1D C2D 0.000 0.000 0
HEV var_9 C1D ND FE NC 0.000 20.000 1
HEV var_10 C4B NB FE NC 0.000 20.000 1
HEV CONST_6 FE NB C1B C2B 180.000 0.000 0
HEV CONST_7 FE NB C4B C3B 180.000 0.000 0
HEV CONST_8 NB C4B C3B C2B 0.000 0.000 0
HEV var_11 C4B C3B CAB CBB 27.104 20.000 1
HEV CONST_9 C3B CAB CBB HBB1 -0.017 0.000 0
HEV CONST_10 C4B C3B C2B C1B 0.000 0.000 0
HEV var_12 C3B C2B CMB CM2 36.698 20.000 1
HEV CONST_11 C2B CMB CM2 HM21 -179.980 0.000 0
HEV CONST_12 C3B C2B C1B CHB 180.000 0.000 0
HEV var_13 C2B C1B CHB C4A 180.000 20.000 1
HEV var_14 C1B CHB C4A NA 0.000 20.000 1
HEV var_15 C4C NC FE ND 0.000 20.000 1
HEV CONST_13 FE NC C1C C2C 180.000 0.000 0
HEV CONST_14 FE NC C4C C3C 180.000 0.000 0
HEV CONST_15 NC C4C C3C C2C 0.000 0.000 0
HEV var_16 C4C C3C CAC CBC -85.297 20.000 1
HEV CONST_16 C3C CAC CBC HBC1 -0.004 0.000 0
HEV CONST_17 C4C C3C C2C C1C 0.000 0.000 0
HEV var_17 C3C C2C CMC CM1 62.721 20.000 1
HEV CONST_18 C2C CMC CM1 HM11 179.983 0.000 0
HEV CONST_19 C3C C2C C1C CHC 180.000 0.000 0
HEV var_18 C2C C1C CHC C4B 180.000 20.000 1
HEV var_19 C1C CHC C4B NB 0.000 20.000 1
HEV var_20 C1A NA FE ND 0.000 20.000 1
HEV CONST_20 FE NA C1A C2A 180.000 0.000 0
HEV CONST_21 FE NA C4A C3A 180.000 0.000 0
HEV CONST_22 NA C4A C3A C2A 0.000 0.000 0
HEV var_21 C4A C3A CMA HMA1 9.487 20.000 1
HEV CONST_23 C4A C3A C2A CAA 180.000 0.000 0
HEV CONST_24 C3A C2A C1A CHA 180.000 0.000 0
HEV var_22 C3A C2A CAA CBA 79.915 20.000 2
HEV var_23 C2A CAA CBA CGA -173.279 20.000 3
HEV var_24 CAA CBA CGA O2A 143.625 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
HEV chir_01 NC FE C1C C4C negativ
HEV chir_02 FE ND NB NC 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
HEV plan-1 CHA 0.020
HEV plan-1 C1A 0.020
HEV plan-1 C4D 0.020
HEV plan-1 HHA 0.020
HEV plan-2 CHB 0.020
HEV plan-2 C4A 0.020
HEV plan-2 C1B 0.020
HEV plan-2 HHB 0.020
HEV plan-3 CHC 0.020
HEV plan-3 C4B 0.020
HEV plan-3 C1C 0.020
HEV plan-3 HHC 0.020
HEV plan-4 CHD 0.020
HEV plan-4 C4C 0.020
HEV plan-4 C1D 0.020
HEV plan-4 HHD 0.020
HEV plan-5 NA 0.020
HEV plan-5 FE 0.020
HEV plan-5 C1A 0.020
HEV plan-5 C4A 0.020
HEV plan-5 C2A 0.020
HEV plan-5 C3A 0.020
HEV plan-5 CHA 0.020
HEV plan-5 CAA 0.020
HEV plan-5 CMA 0.020
HEV plan-5 CHB 0.020
HEV plan-5 HHA 0.020
HEV plan-5 HHB 0.020
HEV plan-6 CGA 0.020
HEV plan-6 CBA 0.020
HEV plan-6 O1A 0.020
HEV plan-6 O2A 0.020
HEV plan-7 NB 0.020
HEV plan-7 FE 0.020
HEV plan-7 C1B 0.020
HEV plan-7 C4B 0.020
HEV plan-7 C2B 0.020
HEV plan-7 C3B 0.020
HEV plan-7 CHB 0.020
HEV plan-7 CMB 0.020
HEV plan-7 CAB 0.020
HEV plan-7 CHC 0.020
HEV plan-7 HHB 0.020
HEV plan-7 HMB 0.020
HEV plan-7 HAB 0.020
HEV plan-7 HHC 0.020
HEV plan-8 CMB 0.020
HEV plan-8 C2B 0.020
HEV plan-8 CM2 0.020
HEV plan-8 HMB 0.020
HEV plan-8 HM21 0.020
HEV plan-8 HM22 0.020
HEV plan-9 CM1 0.020
HEV plan-9 CMC 0.020
HEV plan-9 HM11 0.020
HEV plan-9 HM12 0.020
HEV plan-9 C2C 0.020
HEV plan-9 HMC 0.020
HEV plan-10 CAB 0.020
HEV plan-10 C3B 0.020
HEV plan-10 CBB 0.020
HEV plan-10 HAB 0.020
HEV plan-10 HBB1 0.020
HEV plan-10 HBB2 0.020
HEV plan-11 C1C 0.020
HEV plan-11 CHC 0.020
HEV plan-11 NC 0.020
HEV plan-11 C2C 0.020
HEV plan-11 C3C 0.020
HEV plan-11 C4C 0.020
HEV plan-11 CMC 0.020
HEV plan-11 CAC 0.020
HEV plan-11 CHD 0.020
HEV plan-11 HHC 0.020
HEV plan-11 HMC 0.020
HEV plan-11 HAC 0.020
HEV plan-11 HHD 0.020
HEV plan-12 CAC 0.020
HEV plan-12 C3C 0.020
HEV plan-12 CBC 0.020
HEV plan-12 HAC 0.020
HEV plan-12 HBC1 0.020
HEV plan-12 HBC2 0.020
HEV plan-13 ND 0.020
HEV plan-13 FE 0.020
HEV plan-13 C1D 0.020
HEV plan-13 C4D 0.020
HEV plan-13 C2D 0.020
HEV plan-13 C3D 0.020
HEV plan-13 CHD 0.020
HEV plan-13 CMD 0.020
HEV plan-13 CAD 0.020
HEV plan-13 CHA 0.020
HEV plan-13 HHD 0.020
HEV plan-13 HHA 0.020
HEV plan-14 CGD 0.020
HEV plan-14 CBD 0.020
HEV plan-14 O1D 0.020
HEV plan-14 O2D 0.020
# ------------------------------------------------------
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