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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
2FH 2FH '2-PHENYLHEME ' non-polymer 83 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FH
#
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
2FH O2D O OC -0.500 -4.885 -3.440 -2.795
2FH CGD C C 0.000 -4.971 -3.342 -1.551
2FH O1D O OC -0.500 -6.063 -3.556 -0.980
2FH CBD C CH2 0.000 -3.757 -2.967 -0.740
2FH HBD1 H H 0.000 -3.533 -3.766 -0.030
2FH HBD2 H H 0.000 -3.956 -2.042 -0.194
2FH CAD C CH2 0.000 -2.563 -2.763 -1.674
2FH HAD1 H H 0.000 -2.789 -1.965 -2.384
2FH HAD2 H H 0.000 -2.366 -3.688 -2.219
2FH C3D C CR5 0.000 -1.349 -2.387 -0.863
2FH C2D C CR5 0.000 -0.428 -3.272 -0.322
2FH CMD C CH3 0.000 -0.466 -4.773 -0.444
2FH HMD3 H H 0.000 -0.929 -5.041 -1.358
2FH HMD2 H H 0.000 0.522 -5.154 -0.423
2FH HMD1 H H 0.000 -1.018 -5.179 0.364
2FH C1D C CR5 0.000 0.537 -2.532 0.352
2FH CHD C C1 0.000 1.467 -2.733 1.374
2FH HHD H H 0.000 1.468 -3.706 1.836
2FH C4D C CR5 0.000 -0.962 -1.098 -0.528
2FH ND N NT 0.000 0.373 -1.287 -0.229
2FH FE FE FE 0.000 1.575 0.108 -0.008
2FH NC N NT 1.000 2.673 -0.640 1.266
2FH C4C C CR5 0.000 2.401 -1.808 1.867
2FH C3C C CR5 0.000 3.395 -1.845 2.949
2FH CAC C C1 0.000 3.321 -2.590 4.218
2FH HAC H H 0.000 4.128 -2.526 4.928
2FH CBC C C2 0.000 2.259 -3.341 4.486
2FH HBC2 H H 0.000 1.450 -3.408 3.776
2FH HBC1 H H 0.000 2.202 -3.887 5.415
2FH C2C C CR5 0.000 4.424 -1.015 2.503
2FH CMC C CH3 0.000 5.714 -0.708 3.219
2FH HMC3 H H 0.000 5.991 -1.536 3.818
2FH HMC2 H H 0.000 6.475 -0.516 2.508
2FH HMC1 H H 0.000 5.582 0.144 3.834
2FH C1C C CR5 0.000 4.015 -0.523 1.246
2FH CHC C C1 0.000 4.730 -0.120 0.094
2FH HHC H H 0.000 5.799 -0.250 0.124
2FH NB N NT 0.000 2.867 0.738 -1.184
2FH C4B C CR5 0.000 4.205 0.425 -1.072
2FH C3B C CR5 0.000 4.717 0.905 -2.293
2FH CAB C C1 0.000 5.974 0.487 -2.940
2FH HAB H H 0.000 6.268 0.925 -3.879
2FH CBB C C2 0.000 6.745 -0.430 -2.365
2FH HBB2 H H 0.000 6.454 -0.871 -1.424
2FH HBB1 H H 0.000 7.665 -0.737 -2.836
2FH C2B C CR5 0.000 3.802 1.860 -2.779
2FH CMB C CH3 0.000 3.962 2.680 -4.033
2FH HMB3 H H 0.000 4.528 2.134 -4.742
2FH HMB2 H H 0.000 3.007 2.899 -4.436
2FH HMB1 H H 0.000 4.463 3.584 -3.802
2FH C1B C CR5 0.000 2.726 1.915 -1.901
2FH CHB C C1 0.000 1.708 2.829 -1.615
2FH HHB H H 0.000 1.709 3.740 -2.189
2FH CHA C C 0.000 -1.563 0.167 -0.398
2FH CG C CR6 0.000 -3.017 0.231 -0.644
2FH CD2 C CR16 0.000 -3.508 0.238 -1.953
2FH HD2 H H 0.000 -2.822 0.197 -2.790
2FH CE2 C CR16 0.000 -4.867 0.297 -2.175
2FH HE2 H H 0.000 -5.249 0.302 -3.188
2FH CZ C CR16 0.000 -5.745 0.350 -1.106
2FH HZ H H 0.000 -6.812 0.392 -1.287
2FH CE1 C CR16 0.000 -5.266 0.349 0.192
2FH HE1 H H 0.000 -5.959 0.395 1.023
2FH CD1 C CR16 0.000 -3.909 0.290 0.430
2FH HD1 H H 0.000 -3.536 0.289 1.447
2FH C1A C CR5 0.000 -0.927 1.391 -0.056
2FH NA N NT 1.000 0.409 1.530 -0.043
2FH C4A C CR5 0.000 0.683 2.694 -0.663
2FH C3A C CR5 0.000 -0.389 3.555 -0.184
2FH CMA C CH3 0.000 -0.394 5.061 -0.121
2FH HMA3 H H 0.000 0.212 5.449 -0.898
2FH HMA2 H H 0.000 -1.385 5.416 -0.236
2FH HMA1 H H 0.000 -0.013 5.377 0.815
2FH C2A C CR5 0.000 -1.399 2.697 0.200
2FH CAA C CH2 0.000 -2.738 3.077 0.777
2FH HAA1 H H 0.000 -3.500 2.386 0.411
2FH HAA2 H H 0.000 -2.991 4.093 0.468
2FH CBA C CH2 0.000 -2.674 3.007 2.304
2FH HBA1 H H 0.000 -1.972 3.758 2.673
2FH HBA2 H H 0.000 -2.337 2.014 2.609
2FH CGA C C 0.000 -4.043 3.272 2.876
2FH O1A O OC -0.500 -5.007 3.502 2.112
2FH O2A O OC -0.500 -4.214 3.262 4.115
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
2FH O2D n/a CGD START
2FH CGD O2D CBD .
2FH O1D CGD . .
2FH CBD CGD CAD .
2FH HBD1 CBD . .
2FH HBD2 CBD . .
2FH CAD CBD C3D .
2FH HAD1 CAD . .
2FH HAD2 CAD . .
2FH C3D CAD C4D .
2FH C2D C3D C1D .
2FH CMD C2D HMD1 .
2FH HMD3 CMD . .
2FH HMD2 CMD . .
2FH HMD1 CMD . .
2FH C1D C2D CHD .
2FH CHD C1D HHD .
2FH HHD CHD . .
2FH C4D C3D CHA .
2FH ND C4D FE .
2FH FE ND NB .
2FH NC FE C4C .
2FH C4C NC C3C .
2FH C3C C4C C2C .
2FH CAC C3C CBC .
2FH HAC CAC . .
2FH CBC CAC HBC1 .
2FH HBC2 CBC . .
2FH HBC1 CBC . .
2FH C2C C3C C1C .
2FH CMC C2C HMC1 .
2FH HMC3 CMC . .
2FH HMC2 CMC . .
2FH HMC1 CMC . .
2FH C1C C2C CHC .
2FH CHC C1C HHC .
2FH HHC CHC . .
2FH NB FE C4B .
2FH C4B NB C3B .
2FH C3B C4B C2B .
2FH CAB C3B CBB .
2FH HAB CAB . .
2FH CBB CAB HBB1 .
2FH HBB2 CBB . .
2FH HBB1 CBB . .
2FH C2B C3B C1B .
2FH CMB C2B HMB1 .
2FH HMB3 CMB . .
2FH HMB2 CMB . .
2FH HMB1 CMB . .
2FH C1B C2B CHB .
2FH CHB C1B HHB .
2FH HHB CHB . .
2FH CHA C4D C1A .
2FH CG CHA CD2 .
2FH CD2 CG CE2 .
2FH HD2 CD2 . .
2FH CE2 CD2 CZ .
2FH HE2 CE2 . .
2FH CZ CE2 CE1 .
2FH HZ CZ . .
2FH CE1 CZ CD1 .
2FH HE1 CE1 . .
2FH CD1 CE1 HD1 .
2FH HD1 CD1 . .
2FH C1A CHA NA .
2FH NA C1A C4A .
2FH C4A NA C3A .
2FH C3A C4A C2A .
2FH CMA C3A HMA1 .
2FH HMA3 CMA . .
2FH HMA2 CMA . .
2FH HMA1 CMA . .
2FH C2A C3A CAA .
2FH CAA C2A CBA .
2FH HAA1 CAA . .
2FH HAA2 CAA . .
2FH CBA CAA CGA .
2FH HBA1 CBA . .
2FH HBA2 CBA . .
2FH CGA CBA O2A .
2FH O1A CGA . .
2FH O2A CGA . END
2FH FE NA . ADD
2FH CHB C4A . ADD
2FH CHC C4B . ADD
2FH CHD C4C . ADD
2FH C1A C2A . ADD
2FH NB C1B . ADD
2FH NC C1C . ADD
2FH ND C1D . ADD
2FH CG CD1 . 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
2FH FE NA single 1.945 0.020
2FH NB FE single 1.945 0.020
2FH NC FE single 1.945 0.020
2FH FE ND single 1.945 0.020
2FH C1A CHA double 1.490 0.020
2FH CHA C4D single 1.490 0.020
2FH CG CHA single 1.500 0.020
2FH CHB C4A single 1.483 0.020
2FH CHB C1B double 1.483 0.020
2FH HHB CHB single 1.077 0.020
2FH CHC C4B double 1.483 0.020
2FH CHC C1C single 1.483 0.020
2FH HHC CHC single 1.077 0.020
2FH CHD C4C double 1.483 0.020
2FH CHD C1D single 1.483 0.020
2FH HHD CHD single 1.077 0.020
2FH NA C1A single 1.455 0.020
2FH C4A NA double 1.455 0.020
2FH C1A C2A single 1.490 0.020
2FH C2A C3A double 1.490 0.020
2FH CAA C2A single 1.510 0.020
2FH C3A C4A single 1.490 0.020
2FH CMA C3A single 1.506 0.020
2FH CBA CAA single 1.524 0.020
2FH HAA1 CAA single 1.092 0.020
2FH HAA2 CAA single 1.092 0.020
2FH CGA CBA single 1.510 0.020
2FH HBA1 CBA single 1.092 0.020
2FH HBA2 CBA single 1.092 0.020
2FH O1A CGA deloc 1.250 0.020
2FH O2A CGA deloc 1.250 0.020
2FH HMA1 CMA single 1.059 0.020
2FH HMA2 CMA single 1.059 0.020
2FH HMA3 CMA single 1.059 0.020
2FH NB C1B single 1.455 0.020
2FH C4B NB single 1.455 0.020
2FH C1B C2B single 1.490 0.020
2FH C2B C3B double 1.490 0.020
2FH CMB C2B single 1.506 0.020
2FH C3B C4B single 1.490 0.020
2FH CAB C3B single 1.483 0.020
2FH HMB1 CMB single 1.059 0.020
2FH HMB2 CMB single 1.059 0.020
2FH HMB3 CMB single 1.059 0.020
2FH CBB CAB double 1.320 0.020
2FH HAB CAB single 1.077 0.020
2FH HBB1 CBB single 1.077 0.020
2FH HBB2 CBB single 1.077 0.020
2FH NC C1C double 1.455 0.020
2FH C4C NC single 1.455 0.020
2FH C1C C2C single 1.490 0.020
2FH C2C C3C double 1.490 0.020
2FH CMC C2C single 1.506 0.020
2FH C3C C4C single 1.490 0.020
2FH CAC C3C single 1.483 0.020
2FH HMC1 CMC single 1.059 0.020
2FH HMC2 CMC single 1.059 0.020
2FH HMC3 CMC single 1.059 0.020
2FH CBC CAC double 1.320 0.020
2FH HAC CAC single 1.077 0.020
2FH HBC1 CBC single 1.077 0.020
2FH HBC2 CBC single 1.077 0.020
2FH ND C1D single 1.455 0.020
2FH ND C4D single 1.455 0.020
2FH C1D C2D double 1.490 0.020
2FH C2D C3D single 1.490 0.020
2FH CMD C2D single 1.506 0.020
2FH C4D C3D double 1.490 0.020
2FH C3D CAD single 1.510 0.020
2FH HMD1 CMD single 1.059 0.020
2FH HMD2 CMD single 1.059 0.020
2FH HMD3 CMD single 1.059 0.020
2FH CAD CBD single 1.524 0.020
2FH HAD1 CAD single 1.092 0.020
2FH HAD2 CAD single 1.092 0.020
2FH CBD CGD single 1.510 0.020
2FH HBD1 CBD single 1.092 0.020
2FH HBD2 CBD single 1.092 0.020
2FH O1D CGD deloc 1.250 0.020
2FH CGD O2D deloc 1.250 0.020
2FH CG CD1 double 1.390 0.020
2FH CD2 CG single 1.390 0.020
2FH CD1 CE1 single 1.390 0.020
2FH HD1 CD1 single 1.083 0.020
2FH CE2 CD2 double 1.390 0.020
2FH HD2 CD2 single 1.083 0.020
2FH CE1 CZ double 1.390 0.020
2FH HE1 CE1 single 1.083 0.020
2FH CZ CE2 single 1.390 0.020
2FH HE2 CE2 single 1.083 0.020
2FH HZ CZ single 1.083 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
2FH O2D CGD O1D 123.000 3.000
2FH O2D CGD CBD 118.500 3.000
2FH O1D CGD CBD 118.500 3.000
2FH CGD CBD HBD1 109.470 3.000
2FH CGD CBD HBD2 109.470 3.000
2FH CGD CBD CAD 109.470 3.000
2FH HBD1 CBD HBD2 107.900 3.000
2FH HBD1 CBD CAD 109.470 3.000
2FH HBD2 CBD CAD 109.470 3.000
2FH CBD CAD HAD1 109.470 3.000
2FH CBD CAD HAD2 109.470 3.000
2FH CBD CAD C3D 109.470 3.000
2FH HAD1 CAD HAD2 107.900 3.000
2FH HAD1 CAD C3D 109.470 3.000
2FH HAD2 CAD C3D 109.470 3.000
2FH CAD C3D C2D 126.000 3.000
2FH CAD C3D C4D 126.000 3.000
2FH C2D C3D C4D 108.000 3.000
2FH C3D C2D CMD 126.000 3.000
2FH C3D C2D C1D 108.000 3.000
2FH CMD C2D C1D 126.000 3.000
2FH C2D CMD HMD3 109.470 3.000
2FH C2D CMD HMD2 109.470 3.000
2FH C2D CMD HMD1 109.470 3.000
2FH HMD3 CMD HMD2 109.470 3.000
2FH HMD3 CMD HMD1 109.470 3.000
2FH HMD2 CMD HMD1 109.470 3.000
2FH C2D C1D CHD 117.000 3.000
2FH C2D C1D ND 108.000 3.000
2FH CHD C1D ND 108.000 3.000
2FH C1D CHD HHD 120.000 3.000
2FH C1D CHD C4C 120.000 3.000
2FH HHD CHD C4C 120.000 3.000
2FH C3D C4D ND 108.000 3.000
2FH C3D C4D CHA 117.000 3.000
2FH ND C4D CHA 108.000 3.000
2FH C4D ND FE 109.500 3.000
2FH C4D ND C1D 109.500 3.000
2FH FE ND C1D 109.500 3.000
2FH ND FE NC 90.000 3.000
2FH ND FE NB 90.000 3.000
2FH ND FE NA 90.000 3.000
2FH NC FE NB 90.000 3.000
2FH NC FE NA 90.000 3.000
2FH NB FE NA 90.000 3.000
2FH FE NC C4C 109.500 3.000
2FH FE NC C1C 109.500 3.000
2FH C4C NC C1C 109.500 3.000
2FH NC C4C C3C 108.000 3.000
2FH NC C4C CHD 108.000 3.000
2FH C3C C4C CHD 117.000 3.000
2FH C4C C3C CAC 117.000 3.000
2FH C4C C3C C2C 108.000 3.000
2FH CAC C3C C2C 117.000 3.000
2FH C3C CAC HAC 120.000 3.000
2FH C3C CAC CBC 120.000 3.000
2FH HAC CAC CBC 120.000 3.000
2FH CAC CBC HBC2 120.000 3.000
2FH CAC CBC HBC1 120.000 3.000
2FH HBC2 CBC HBC1 120.000 3.000
2FH C3C C2C CMC 126.000 3.000
2FH C3C C2C C1C 108.000 3.000
2FH CMC C2C C1C 126.000 3.000
2FH C2C CMC HMC3 109.470 3.000
2FH C2C CMC HMC2 109.470 3.000
2FH C2C CMC HMC1 109.470 3.000
2FH HMC3 CMC HMC2 109.470 3.000
2FH HMC3 CMC HMC1 109.470 3.000
2FH HMC2 CMC HMC1 109.470 3.000
2FH C2C C1C CHC 117.000 3.000
2FH C2C C1C NC 108.000 3.000
2FH CHC C1C NC 108.000 3.000
2FH C1C CHC HHC 120.000 3.000
2FH C1C CHC C4B 120.000 3.000
2FH HHC CHC C4B 120.000 3.000
2FH FE NB C4B 109.500 3.000
2FH FE NB C1B 109.500 3.000
2FH C4B NB C1B 109.500 3.000
2FH NB C4B C3B 108.000 3.000
2FH NB C4B CHC 108.000 3.000
2FH C3B C4B CHC 117.000 3.000
2FH C4B C3B CAB 117.000 3.000
2FH C4B C3B C2B 108.000 3.000
2FH CAB C3B C2B 117.000 3.000
2FH C3B CAB HAB 120.000 3.000
2FH C3B CAB CBB 120.000 3.000
2FH HAB CAB CBB 120.000 3.000
2FH CAB CBB HBB2 120.000 3.000
2FH CAB CBB HBB1 120.000 3.000
2FH HBB2 CBB HBB1 120.000 3.000
2FH C3B C2B CMB 126.000 3.000
2FH C3B C2B C1B 108.000 3.000
2FH CMB C2B C1B 126.000 3.000
2FH C2B CMB HMB3 109.470 3.000
2FH C2B CMB HMB2 109.470 3.000
2FH C2B CMB HMB1 109.470 3.000
2FH HMB3 CMB HMB2 109.470 3.000
2FH HMB3 CMB HMB1 109.470 3.000
2FH HMB2 CMB HMB1 109.470 3.000
2FH C2B C1B CHB 117.000 3.000
2FH C2B C1B NB 108.000 3.000
2FH CHB C1B NB 108.000 3.000
2FH C1B CHB HHB 120.000 3.000
2FH C1B CHB C4A 120.000 3.000
2FH HHB CHB C4A 120.000 3.000
2FH C4D CHA CG 120.000 3.000
2FH C4D CHA C1A 120.000 3.000
2FH CG CHA C1A 120.000 3.000
2FH CHA CG CD2 120.000 3.000
2FH CHA CG CD1 120.000 3.000
2FH CD2 CG CD1 120.000 3.000
2FH CG CD2 HD2 120.000 3.000
2FH CG CD2 CE2 120.000 3.000
2FH HD2 CD2 CE2 120.000 3.000
2FH CD2 CE2 HE2 120.000 3.000
2FH CD2 CE2 CZ 120.000 3.000
2FH HE2 CE2 CZ 120.000 3.000
2FH CE2 CZ HZ 120.000 3.000
2FH CE2 CZ CE1 120.000 3.000
2FH HZ CZ CE1 120.000 3.000
2FH CZ CE1 HE1 120.000 3.000
2FH CZ CE1 CD1 120.000 3.000
2FH HE1 CE1 CD1 120.000 3.000
2FH CE1 CD1 HD1 120.000 3.000
2FH CE1 CD1 CG 120.000 3.000
2FH HD1 CD1 CG 120.000 3.000
2FH CHA C1A NA 108.000 3.000
2FH CHA C1A C2A 117.000 3.000
2FH NA C1A C2A 108.000 3.000
2FH C1A NA C4A 109.500 3.000
2FH C1A NA FE 109.500 3.000
2FH C4A NA FE 109.500 3.000
2FH NA C4A C3A 108.000 3.000
2FH NA C4A CHB 108.000 3.000
2FH C3A C4A CHB 117.000 3.000
2FH C4A C3A CMA 126.000 3.000
2FH C4A C3A C2A 108.000 3.000
2FH CMA C3A C2A 126.000 3.000
2FH C3A CMA HMA3 109.470 3.000
2FH C3A CMA HMA2 109.470 3.000
2FH C3A CMA HMA1 109.470 3.000
2FH HMA3 CMA HMA2 109.470 3.000
2FH HMA3 CMA HMA1 109.470 3.000
2FH HMA2 CMA HMA1 109.470 3.000
2FH C3A C2A CAA 126.000 3.000
2FH C3A C2A C1A 108.000 3.000
2FH CAA C2A C1A 126.000 3.000
2FH C2A CAA HAA1 109.470 3.000
2FH C2A CAA HAA2 109.470 3.000
2FH C2A CAA CBA 109.470 3.000
2FH HAA1 CAA HAA2 107.900 3.000
2FH HAA1 CAA CBA 109.470 3.000
2FH HAA2 CAA CBA 109.470 3.000
2FH CAA CBA HBA1 109.470 3.000
2FH CAA CBA HBA2 109.470 3.000
2FH CAA CBA CGA 109.470 3.000
2FH HBA1 CBA HBA2 107.900 3.000
2FH HBA1 CBA CGA 109.470 3.000
2FH HBA2 CBA CGA 109.470 3.000
2FH CBA CGA O1A 118.500 3.000
2FH CBA CGA O2A 118.500 3.000
2FH 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
2FH var_1 O2D CGD CBD CAD 0.048 20.000 3
2FH var_2 CGD CBD CAD C3D 179.961 20.000 3
2FH var_3 CBD CAD C3D C4D -89.909 20.000 2
2FH CONST_1 CAD C3D C2D C1D 180.000 0.000 0
2FH var_4 C3D C2D CMD HMD1 -90.009 20.000 1
2FH CONST_2 C3D C2D C1D CHD 180.000 0.000 0
2FH var_5 C2D C1D CHD C4C 177.424 20.000 1
2FH var_6 C1D CHD C4C NC -11.043 20.000 1
2FH CONST_3 CAD C3D C4D CHA 0.000 0.000 0
2FH CONST_4 C3D C4D ND FE 0.000 0.000 0
2FH CONST_5 C4D ND C1D C2D 34.197 0.000 0
2FH var_7 C4D ND FE NB -102.698 20.000 1
2FH var_8 ND FE NA C1A 7.187 20.000 1
2FH var_9 ND FE NC C4C -7.331 20.000 1
2FH CONST_6 FE NC C1C C2C 0.000 0.000 0
2FH CONST_7 FE NC C4C C3C 0.000 0.000 0
2FH CONST_8 NC C4C C3C C2C 0.000 0.000 0
2FH var_10 C4C C3C CAC CBC 0.059 20.000 1
2FH CONST_9 C3C CAC CBC HBC1 -179.953 0.000 0
2FH CONST_10 C4C C3C C2C C1C 0.000 0.000 0
2FH var_11 C3C C2C CMC HMC1 -90.073 20.000 1
2FH CONST_11 C3C C2C C1C CHC 180.000 0.000 0
2FH var_12 C2C C1C CHC C4B -176.022 20.000 1
2FH var_13 C1C CHC C4B NB 5.349 20.000 1
2FH var_14 ND FE NB C4B -100.925 20.000 1
2FH CONST_12 FE NB C1B C2B 0.000 0.000 0
2FH CONST_13 FE NB C4B C3B 0.000 0.000 0
2FH CONST_14 NB C4B C3B C2B 0.000 0.000 0
2FH var_15 C4B C3B CAB CBB 0.021 20.000 1
2FH CONST_15 C3B CAB CBB HBB1 -179.987 0.000 0
2FH CONST_16 C4B C3B C2B C1B 0.000 0.000 0
2FH var_16 C3B C2B CMB HMB1 -90.039 20.000 1
2FH CONST_17 C3B C2B C1B CHB 180.000 0.000 0
2FH var_17 C2B C1B CHB C4A 179.901 20.000 1
2FH var_18 C1B CHB C4A NA -12.090 20.000 1
2FH var_19 C3D C4D CHA C1A -178.512 20.000 1
2FH var_20 C4D CHA CG CD2 -78.442 20.000 1
2FH CONST_18 CHA CG CD1 CE1 180.000 0.000 0
2FH CONST_19 CHA CG CD2 CE2 180.000 0.000 0
2FH CONST_20 CG CD2 CE2 CZ 0.000 0.000 0
2FH CONST_21 CD2 CE2 CZ CE1 0.000 0.000 0
2FH CONST_22 CE2 CZ CE1 CD1 0.000 0.000 0
2FH CONST_23 CZ CE1 CD1 CG 0.000 0.000 0
2FH var_21 C4D CHA C1A NA 12.344 20.000 1
2FH CONST_24 CHA C1A C2A C3A 180.000 0.000 0
2FH CONST_25 CHA C1A NA C4A 134.885 0.000 0
2FH CONST_26 C1A NA C4A C3A 38.965 0.000 0
2FH CONST_27 NA C4A C3A C2A 0.000 0.000 0
2FH var_22 C4A C3A CMA HMA1 -89.974 20.000 1
2FH CONST_28 C4A C3A C2A CAA 180.000 0.000 0
2FH var_23 C3A C2A CAA CBA -95.740 20.000 2
2FH var_24 C2A CAA CBA CGA -175.202 20.000 3
2FH var_25 CAA CBA CGA O2A 179.996 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
2FH chir_01 NA FE C1A C4A positiv
2FH chir_02 NB FE C1B C4B negativ
2FH chir_03 NC FE C1C C4C positiv
2FH chir_04 ND FE C1D C4D 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
2FH plan-1 CHA 0.020
2FH plan-1 C1A 0.020
2FH plan-1 C4D 0.020
2FH plan-1 CG 0.020
2FH plan-2 CHB 0.020
2FH plan-2 C4A 0.020
2FH plan-2 C1B 0.020
2FH plan-2 HHB 0.020
2FH plan-3 CHC 0.020
2FH plan-3 C4B 0.020
2FH plan-3 C1C 0.020
2FH plan-3 HHC 0.020
2FH plan-4 CHD 0.020
2FH plan-4 C4C 0.020
2FH plan-4 C1D 0.020
2FH plan-4 HHD 0.020
2FH plan-5 C1A 0.020
2FH plan-5 CHA 0.020
2FH plan-5 NA 0.020
2FH plan-5 C2A 0.020
2FH plan-5 C3A 0.020
2FH plan-5 C4A 0.020
2FH plan-5 CAA 0.020
2FH plan-5 CMA 0.020
2FH plan-5 CHB 0.020
2FH plan-5 HHB 0.020
2FH plan-6 CGA 0.020
2FH plan-6 CBA 0.020
2FH plan-6 O1A 0.020
2FH plan-6 O2A 0.020
2FH plan-7 C1B 0.020
2FH plan-7 CHB 0.020
2FH plan-7 NB 0.020
2FH plan-7 C2B 0.020
2FH plan-7 C3B 0.020
2FH plan-7 C4B 0.020
2FH plan-7 CMB 0.020
2FH plan-7 CAB 0.020
2FH plan-7 CHC 0.020
2FH plan-7 HHB 0.020
2FH plan-7 HAB 0.020
2FH plan-7 HHC 0.020
2FH plan-8 CAB 0.020
2FH plan-8 C3B 0.020
2FH plan-8 CBB 0.020
2FH plan-8 HAB 0.020
2FH plan-8 HBB1 0.020
2FH plan-8 HBB2 0.020
2FH plan-9 C1C 0.020
2FH plan-9 CHC 0.020
2FH plan-9 NC 0.020
2FH plan-9 C2C 0.020
2FH plan-9 C3C 0.020
2FH plan-9 C4C 0.020
2FH plan-9 CMC 0.020
2FH plan-9 CAC 0.020
2FH plan-9 CHD 0.020
2FH plan-9 HHC 0.020
2FH plan-9 HAC 0.020
2FH plan-9 HHD 0.020
2FH plan-10 CAC 0.020
2FH plan-10 C3C 0.020
2FH plan-10 CBC 0.020
2FH plan-10 HAC 0.020
2FH plan-10 HBC1 0.020
2FH plan-10 HBC2 0.020
2FH plan-11 C1D 0.020
2FH plan-11 CHD 0.020
2FH plan-11 ND 0.020
2FH plan-11 C2D 0.020
2FH plan-11 C3D 0.020
2FH plan-11 C4D 0.020
2FH plan-11 CMD 0.020
2FH plan-11 CAD 0.020
2FH plan-11 CHA 0.020
2FH plan-11 HHD 0.020
2FH plan-12 CGD 0.020
2FH plan-12 CBD 0.020
2FH plan-12 O1D 0.020
2FH plan-12 O2D 0.020
2FH plan-13 CG 0.020
2FH plan-13 CHA 0.020
2FH plan-13 CD1 0.020
2FH plan-13 CD2 0.020
2FH plan-13 CE1 0.020
2FH plan-13 CE2 0.020
2FH plan-13 CZ 0.020
2FH plan-13 HD1 0.020
2FH plan-13 HD2 0.020
2FH plan-13 HE1 0.020
2FH plan-13 HE2 0.020
2FH plan-13 HZ 0.020
# ------------------------------------------------------
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