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Jungfraujoch/image_analysis/structure_refinement/monomers/HEC.cif
T
leonarski_f 00662c4110 Refinement: common cofactors and modified RNA nucleotides in the embedded dictionary; heme iron restrained from LINK records 
The embedded CCP4 Monomer Library subset grows from 62 to 84 compounds:
- the modified tRNA/rRNA nucleotides PSU, 5MC, 1MA, OMG, OMC, OMU, H2U, M2G, 7MG, 2MG, 5MU (RNA group,
  joined by the library's backbone link "p");
- the cofactors NAD, NAI, NAP, NDP, FAD, FMN, HEM, HEC, SAM, SAH, and dioxygen (OXY). CMO is left out:
  its dictionary has C-O at 1.25 A, where bound CO is near 1.15 A.
links_and_mods.cif gains the links these compounds use: HEC-CYS1/HEC-CYS2 (heme C thioethers),
CYS-HEMB/CYS-HEMC, CYS-FAD and HIS-FAD1/2, with their modifications.

AddMetalLinks now takes a metal atom of any residue, not only a one-atom ion, so a heme iron's LINK records
to His NE2 / Met SD / water become bonds at the library's metal-site distances; the site's coordination counts
the metal's bonds in its own dictionary (a heme's four pyrrole N) as well as the records. A metal within a
ligand is also a metal for the repulsions (1.9 A to N, O, S) and its dictionary bonds are kept with the metal
bonds. Note HEC.cif's own Fe-N(pyrrole) ideal is 1.90 A (HEM: 2.04 A), so a cytochrome c reports a metal-bond
rmsd near 0.1 A.

Test RefinementRestraints_deposited_ligands builds the topology of eleven deposited models cut down to the
ligand and its surroundings (tests/test_data/ligands, 66 KB, from PDB 1EHZ, 8BKH, 6K9I, 2W3V, 5VML, 6F3P,
8CON, 3TK0, 7TCD, 6W4H, 5EPE): every ligand restrained, bond rmsd < 0.03 A, the RNA backbone bonded to each
modified nucleotide, the heme Fe-His bonds, and the HEC thioethers. rugnux --mode refine on the full entries
against their deposited structure factors: R-free within +-0.003 of the build where these were held fixed,
ligand bond rmsd vs the dictionary from 0.004-0.058 A down to 0.002-0.042 A. rugnux grows by 425 KiB.

Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015CeEGgpKdfkCTJb3YNMJcu
(cherry picked from commit f4d407c8de6cb462320edb21a70665350e436d28)
2026-10-26 13:56:29 +01:00

690 lines
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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
HEC HEC "HEME C" NON-POLYMER 74 42 .
data_comp_HEC
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
HEC FE FE FE FE 2.00 -0.636 0.011 0.178
HEC CHA CHA C C1 0 2.705 0.563 -0.191
HEC CHB CHB C C1 0 -1.246 3.264 -0.651
HEC CHC CHC C C1 0 -3.983 -0.606 0.238
HEC CHD CHD C C1 0 -0.013 -3.313 0.643
HEC NA NA N NRD5 -1 0.536 1.644 -0.354
HEC C1A C1A C CR5 0 1.894 1.679 -0.418
HEC C2A C2A C CR5 0 2.308 2.957 -0.744
HEC C3A C3A C CR5 0 1.186 3.724 -0.874
HEC C4A C4A C CR5 0 0.106 2.908 -0.630
HEC CMA CMA C CH3 0 1.153 5.194 -1.212
HEC CAA CAA C CH2 0 3.737 3.412 -0.906
HEC CBA CBA C CH2 0 4.414 3.848 0.391
HEC CGA CGA C C 0 4.256 5.326 0.738
HEC O1A O1A O O 0 5.052 6.137 0.220
HEC O2A O2A O OC -1 3.339 5.649 1.522
HEC NB NB N NRD5 0 -2.344 1.145 -0.176
HEC C1B C1B C CR5 0 -2.390 2.485 -0.453
HEC C2B C2B C CR5 0 -3.695 2.917 -0.499
HEC C3B C3B C CR5 0 -4.521 1.785 -0.231
HEC C4B C4B C CR5 0 -3.632 0.716 -0.043
HEC CMB CMB C CH3 0 -4.205 4.311 -0.764
HEC CAB CAB C CH1 -1 -5.944 1.794 -0.181
HEC CBB CBB C CH3 0 -6.457 1.964 1.230
HEC NC NC N NRD5 -1 -1.812 -1.692 0.391
HEC C1C C1C C CR5 0 -3.180 -1.736 0.415
HEC C2C C2C C CR5 0 -3.614 -3.025 0.618
HEC C3C C3C C CR5 0 -2.443 -3.843 0.743
HEC C4C C4C C CR5 0 -1.365 -2.963 0.597
HEC CMC CMC C CH3 0 -5.039 -3.509 0.709
HEC CAC CAC C CH1 -1 -2.369 -5.248 0.970
HEC CBC CBC C CH3 0 -2.389 -6.034 -0.319
HEC ND ND N NRD5 0 1.066 -1.186 0.196
HEC C1D C1D C CR5 0 1.125 -2.521 0.464
HEC C2D C2D C CR5 0 2.438 -2.923 0.528
HEC C3D C3D C CR5 0 3.211 -1.822 0.301
HEC C4D C4D C CR5 0 2.353 -0.759 0.089
HEC CMD CMD C CH3 0 2.947 -4.314 0.810
HEC CAD CAD C CH2 0 4.718 -1.775 0.271
HEC CBD CBD C CH2 0 5.319 -1.958 -1.119
HEC CGD CGD C C 0 6.842 -1.867 -1.168
HEC O1D O1D O O 0 7.354 -0.784 -1.521
HEC O2D O2D O OC -1 7.499 -2.881 -0.852
HEC HHA HHA H H 0 3.635 0.731 -0.226
HEC HHB HHB H H 0 -1.412 4.181 -0.802
HEC HHC HHC H H 0 -4.913 -0.752 0.339
HEC HHD HHD H H 0 0.158 -4.224 0.834
HEC HMA1 HMA1 H H 0 0.311 5.421 -1.635
HEC HMA2 HMA2 H H 0 1.871 5.414 -1.827
HEC HMA3 HMA3 H H 0 1.255 5.717 -0.400
HEC HAA1 HAA1 H H 0 3.782 4.153 -1.549
HEC HAA2 HAA2 H H 0 4.266 2.686 -1.303
HEC HBA1 HBA1 H H 0 5.376 3.645 0.328
HEC HBA2 HBA2 H H 0 4.050 3.313 1.134
HEC HMB1 HMB1 H H 0 -5.042 4.275 -1.254
HEC HMB2 HMB2 H H 0 -3.561 4.806 -1.294
HEC HMB3 HMB3 H H 0 -4.346 4.770 0.080
HEC HAB HAB H H 0 -6.300 1.007 -0.566
HEC HBB1 HBB1 H H 0 -7.428 1.953 1.202
HEC HBB2 HBB2 H H 0 -6.133 2.815 1.569
HEC HBB3 HBB3 H H 0 -6.120 1.229 1.767
HEC HMC1 HMC1 H H 0 -5.098 -4.434 0.423
HEC HMC2 HMC2 H H 0 -5.609 -2.971 0.136
HEC HMC3 HMC3 H H 0 -5.349 -3.437 1.627
HEC HAC HAC H H 0 -3.040 -5.552 1.562
HEC HBC1 HBC1 H H 0 -2.345 -6.978 -0.098
HEC HBC2 HBC2 H H 0 -1.619 -5.768 -0.848
HEC HBC3 HBC3 H H 0 -3.215 -5.828 -0.786
HEC HMD1 HMD1 H H 0 3.793 -4.460 0.359
HEC HMD2 HMD2 H H 0 2.311 -4.973 0.490
HEC HMD3 HMD3 H H 0 3.070 -4.427 1.767
HEC HAD1 HAD1 H H 0 5.084 -2.466 0.865
HEC HAD2 HAD2 H H 0 5.025 -0.915 0.634
HEC HBD1 HBD1 H H 0 4.945 -1.271 -1.719
HEC HBD2 HBD2 H H 0 5.046 -2.837 -1.469
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
HEC O2D n/a CGD START
HEC CGD O2D CBD .
HEC O1D CGD . .
HEC CBD CGD CAD .
HEC HBD1 CBD . .
HEC HBD2 CBD . .
HEC CAD CBD C3D .
HEC HAD1 CAD . .
HEC HAD2 CAD . .
HEC C3D CAD C4D .
HEC C2D C3D C1D .
HEC CMD C2D HMD1 .
HEC HMD3 CMD . .
HEC HMD2 CMD . .
HEC HMD1 CMD . .
HEC C1D C2D CHD .
HEC CHD C1D HHD .
HEC HHD CHD . .
HEC C4D C3D ND .
HEC CHA C4D HHA .
HEC HHA CHA . .
HEC ND C4D FE .
HEC FE ND NA .
HEC NB FE C4B .
HEC C4B NB C3B .
HEC C3B C4B C2B .
HEC CAB C3B CBB .
HEC HAB CAB . .
HEC CBB CAB HBB1 .
HEC HBB3 CBB . .
HEC HBB2 CBB . .
HEC HBB1 CBB . .
HEC C2B C3B C1B .
HEC CMB C2B HMB1 .
HEC HMB3 CMB . .
HEC HMB2 CMB . .
HEC HMB1 CMB . .
HEC C1B C2B CHB .
HEC CHB C1B HHB .
HEC HHB CHB . .
HEC NC FE C4C .
HEC C4C NC C3C .
HEC C3C C4C C2C .
HEC CAC C3C CBC .
HEC HAC CAC . .
HEC CBC CAC HBC1 .
HEC HBC3 CBC . .
HEC HBC2 CBC . .
HEC HBC1 CBC . .
HEC C2C C3C C1C .
HEC CMC C2C HMC1 .
HEC HMC3 CMC . .
HEC HMC2 CMC . .
HEC HMC1 CMC . .
HEC C1C C2C CHC .
HEC CHC C1C HHC .
HEC HHC CHC . .
HEC NA FE C4A .
HEC C4A NA C3A .
HEC C3A C4A C2A .
HEC CMA C3A HMA1 .
HEC HMA3 CMA . .
HEC HMA2 CMA . .
HEC HMA1 CMA . .
HEC C2A C3A CAA .
HEC C1A C2A . .
HEC CAA C2A CBA .
HEC HAA1 CAA . .
HEC HAA2 CAA . .
HEC CBA CAA CGA .
HEC HBA1 CBA . .
HEC HBA2 CBA . .
HEC CGA CBA O2A .
HEC O1A CGA . .
HEC O2A CGA . END
HEC CHA C1A . ADD
HEC CHB C4A . ADD
HEC CHC C4B . ADD
HEC CHD C4C . ADD
HEC NA C1A . ADD
HEC NB C1B . ADD
HEC NC C1C . ADD
HEC ND C1D . ADD
loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
HEC CHA C(C[5a]C[5a]N[5a])2(H)
HEC CHB C(C[5a]C[5a]N[5a])2(H)
HEC CHC C(C[5a]C[5a]N[5a])2(H)
HEC CHD C(C[5a]C[5a]N[5a])2(H)
HEC NA N[5a](C[5a]C[5a]C)2{2|C<4>}
HEC C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>}
HEC C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>}
HEC C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>}
HEC C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>}
HEC CMA C(C[5a]C[5a]2)(H)3
HEC CAA C(C[5a]C[5a]2)(CCHH)(H)2
HEC CBA C(CC[5a]HH)(COO)(H)2
HEC CGA C(CCHH)(O)2
HEC O1A O(CCO)
HEC O2A O(CCO)
HEC NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>}
HEC C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>}
HEC C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>}
HEC C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>}
HEC C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>}
HEC CMB C(C[5a]C[5a]2)(H)3
HEC CAB C(C[5a]C[5a]2)(CH3)(H)
HEC CBB C(CC[5a]H)(H)3
HEC NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>}
HEC C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>}
HEC C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>}
HEC C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>}
HEC C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>}
HEC CMC C(C[5a]C[5a]2)(H)3
HEC CAC C(C[5a]C[5a]2)(CH3)(H)
HEC CBC C(CC[5a]H)(H)3
HEC ND N[5a](C[5a]C[5a]C)2{2|C<4>}
HEC C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>}
HEC C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>}
HEC C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>}
HEC C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>}
HEC CMD C(C[5a]C[5a]2)(H)3
HEC CAD C(C[5a]C[5a]2)(CCHH)(H)2
HEC CBD C(CC[5a]HH)(COO)(H)2
HEC CGD C(CCHH)(O)2
HEC O1D O(CCO)
HEC O2D O(CCO)
HEC HHA H(CC[5a]2)
HEC HHB H(CC[5a]2)
HEC HHC H(CC[5a]2)
HEC HHD H(CC[5a]2)
HEC HMA1 H(CC[5a]HH)
HEC HMA2 H(CC[5a]HH)
HEC HMA3 H(CC[5a]HH)
HEC HAA1 H(CC[5a]CH)
HEC HAA2 H(CC[5a]CH)
HEC HBA1 H(CCCH)
HEC HBA2 H(CCCH)
HEC HMB1 H(CC[5a]HH)
HEC HMB2 H(CC[5a]HH)
HEC HMB3 H(CC[5a]HH)
HEC HAB H(CC[5a]C)
HEC HBB1 H(CCHH)
HEC HBB2 H(CCHH)
HEC HBB3 H(CCHH)
HEC HMC1 H(CC[5a]HH)
HEC HMC2 H(CC[5a]HH)
HEC HMC3 H(CC[5a]HH)
HEC HAC H(CC[5a]C)
HEC HBC1 H(CCHH)
HEC HBC2 H(CCHH)
HEC HBC3 H(CCHH)
HEC HMD1 H(CC[5a]HH)
HEC HMD2 H(CC[5a]HH)
HEC HMD3 H(CC[5a]HH)
HEC HAD1 H(CC[5a]CH)
HEC HAD2 H(CC[5a]CH)
HEC HBD1 H(CCCH)
HEC HBD2 H(CCCH)
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
HEC FE NA SINGLE n 1.9 0.06 1.9 0.06
HEC FE NB SINGLE n 1.9 0.06 1.9 0.06
HEC FE NC SINGLE n 1.9 0.06 1.9 0.06
HEC FE ND SINGLE n 1.9 0.06 1.9 0.06
HEC CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200
HEC CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200
HEC CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200
HEC CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200
HEC CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200
HEC CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200
HEC CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200
HEC CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200
HEC NA C1A SINGLE y 1.350 0.0200 1.350 0.0200
HEC NA C4A SINGLE y 1.350 0.0200 1.350 0.0200
HEC C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147
HEC C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149
HEC C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100
HEC C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165
HEC C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106
HEC CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100
HEC CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100
HEC CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161
HEC CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161
HEC NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200
HEC NB C4B SINGLE y 1.350 0.0200 1.350 0.0200
HEC C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165
HEC C2B C3B DOUBLE y 1.436 0.0200 1.436 0.0200
HEC C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106
HEC C3B C4B SINGLE y 1.393 0.0200 1.393 0.0200
HEC C3B CAB SINGLE n 1.407 0.0200 1.407 0.0200
HEC CAB CBB SINGLE n 1.506 0.0200 1.506 0.0200
HEC NC C1C SINGLE y 1.350 0.0200 1.350 0.0200
HEC NC C4C SINGLE y 1.350 0.0200 1.350 0.0200
HEC C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165
HEC C2C C3C SINGLE y 1.436 0.0200 1.436 0.0200
HEC C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106
HEC C3C C4C DOUBLE y 1.393 0.0200 1.393 0.0200
HEC C3C CAC SINGLE n 1.407 0.0200 1.407 0.0200
HEC CAC CBC SINGLE n 1.506 0.0200 1.506 0.0200
HEC ND C1D SINGLE y 1.350 0.0200 1.350 0.0200
HEC ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200
HEC C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165
HEC C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149
HEC C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106
HEC C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147
HEC C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100
HEC CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100
HEC CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100
HEC CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161
HEC CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161
HEC CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107
HEC CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107
HEC CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107
HEC CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107
HEC CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149
HEC CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149
HEC CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125
HEC CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125
HEC CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CAB HAB SINGLE n 1.092 0.0100 0.945 0.0129
HEC CBB HBB1 SINGLE n 1.092 0.0100 0.971 0.0160
HEC CBB HBB2 SINGLE n 1.092 0.0100 0.971 0.0160
HEC CBB HBB3 SINGLE n 1.092 0.0100 0.971 0.0160
HEC CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CAC HAC SINGLE n 1.092 0.0100 0.945 0.0129
HEC CBC HBC1 SINGLE n 1.092 0.0100 0.971 0.0160
HEC CBC HBC2 SINGLE n 1.092 0.0100 0.971 0.0160
HEC CBC HBC3 SINGLE n 1.092 0.0100 0.971 0.0160
HEC CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135
HEC CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149
HEC CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149
HEC CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125
HEC CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125
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
HEC FE NA C1A 127.3755 5.0
HEC FE NA C4A 127.3755 5.0
HEC FE NB C1B 127.1020 5.0
HEC FE NB C4B 127.1020 5.0
HEC FE NC C1C 127.1020 5.0
HEC FE NC C4C 127.1020 5.0
HEC FE ND C1D 127.3755 5.0
HEC FE ND C4D 127.3755 5.0
HEC C1A CHA C4D 124.237 3.00
HEC C1A CHA HHA 117.882 3.00
HEC C4D CHA HHA 117.882 3.00
HEC C4A CHB C1B 124.237 3.00
HEC C4A CHB HHB 117.882 3.00
HEC C1B CHB HHB 117.882 3.00
HEC C4B CHC C1C 124.237 3.00
HEC C4B CHC HHC 117.882 3.00
HEC C1C CHC HHC 117.882 3.00
HEC C4C CHD C1D 124.237 3.00
HEC C4C CHD HHD 117.882 3.00
HEC C1D CHD HHD 117.882 3.00
HEC C1A NA C4A 105.249 3.00
HEC CHA C1A NA 122.751 3.00
HEC CHA C1A C2A 128.506 3.00
HEC NA C1A C2A 108.743 1.50
HEC C1A C2A C3A 108.632 3.00
HEC C1A C2A CAA 125.377 3.00
HEC C3A C2A CAA 125.990 1.50
HEC C2A C3A C4A 108.632 3.00
HEC C2A C3A CMA 124.744 3.00
HEC C4A C3A CMA 126.624 1.50
HEC CHB C4A NA 122.751 3.00
HEC CHB C4A C3A 128.506 3.00
HEC NA C4A C3A 108.743 1.50
HEC C3A CMA HMA1 109.572 1.50
HEC C3A CMA HMA2 109.572 1.50
HEC C3A CMA HMA3 109.572 1.50
HEC HMA1 CMA HMA2 109.322 1.87
HEC HMA1 CMA HMA3 109.322 1.87
HEC HMA2 CMA HMA3 109.322 1.87
HEC C2A CAA CBA 113.932 3.00
HEC C2A CAA HAA1 109.001 1.50
HEC C2A CAA HAA2 109.001 1.50
HEC CBA CAA HAA1 108.631 1.50
HEC CBA CAA HAA2 108.631 1.50
HEC HAA1 CAA HAA2 107.419 2.31
HEC CAA CBA CGA 114.716 3.00
HEC CAA CBA HBA1 108.790 1.50
HEC CAA CBA HBA2 108.790 1.50
HEC CGA CBA HBA1 108.586 1.50
HEC CGA CBA HBA2 108.586 1.50
HEC HBA1 CBA HBA2 107.505 1.50
HEC CBA CGA O1A 117.968 3.00
HEC CBA CGA O2A 117.968 3.00
HEC O1A CGA O2A 124.063 1.82
HEC C1B NB C4B 105.796 3.00
HEC CHB C1B NB 122.477 3.00
HEC CHB C1B C2B 128.232 3.00
HEC NB C1B C2B 109.291 1.50
HEC C1B C2B C3B 108.186 3.00
HEC C1B C2B CMB 126.778 1.50
HEC C3B C2B CMB 125.036 3.00
HEC C2B C3B C4B 107.432 3.00
HEC C2B C3B CAB 126.284 3.00
HEC C4B C3B CAB 126.284 3.00
HEC CHC C4B NB 121.757 3.00
HEC CHC C4B C3B 128.949 3.00
HEC NB C4B C3B 109.294 2.29
HEC C2B CMB HMB1 109.572 1.50
HEC C2B CMB HMB2 109.572 1.50
HEC C2B CMB HMB3 109.572 1.50
HEC HMB1 CMB HMB2 109.322 1.87
HEC HMB1 CMB HMB3 109.322 1.87
HEC HMB2 CMB HMB3 109.322 1.87
HEC C3B CAB CBB 109.471 3.00
HEC C3B CAB HAB 109.471 3.00
HEC CBB CAB HAB 109.471 3.00
HEC CAB CBB HBB1 109.211 1.50
HEC CAB CBB HBB2 109.211 1.50
HEC CAB CBB HBB3 109.211 1.50
HEC HBB1 CBB HBB2 111.860 1.50
HEC HBB1 CBB HBB3 111.860 1.50
HEC HBB2 CBB HBB3 111.860 1.50
HEC C1C NC C4C 105.796 3.00
HEC CHC C1C NC 122.477 3.00
HEC CHC C1C C2C 128.232 3.00
HEC NC C1C C2C 109.291 1.50
HEC C1C C2C C3C 108.186 3.00
HEC C1C C2C CMC 126.778 1.50
HEC C3C C2C CMC 125.036 3.00
HEC C2C C3C C4C 107.432 3.00
HEC C2C C3C CAC 126.284 3.00
HEC C4C C3C CAC 126.284 3.00
HEC CHD C4C NC 121.757 3.00
HEC CHD C4C C3C 128.949 3.00
HEC NC C4C C3C 109.294 2.29
HEC C2C CMC HMC1 109.572 1.50
HEC C2C CMC HMC2 109.572 1.50
HEC C2C CMC HMC3 109.572 1.50
HEC HMC1 CMC HMC2 109.322 1.87
HEC HMC1 CMC HMC3 109.322 1.87
HEC HMC2 CMC HMC3 109.322 1.87
HEC C3C CAC CBC 109.471 3.00
HEC C3C CAC HAC 109.471 3.00
HEC CBC CAC HAC 109.471 3.00
HEC CAC CBC HBC1 109.211 1.50
HEC CAC CBC HBC2 109.211 1.50
HEC CAC CBC HBC3 109.211 1.50
HEC HBC1 CBC HBC2 111.860 1.50
HEC HBC1 CBC HBC3 111.860 1.50
HEC HBC2 CBC HBC3 111.860 1.50
HEC C1D ND C4D 105.249 3.00
HEC CHD C1D ND 122.751 3.00
HEC CHD C1D C2D 128.506 3.00
HEC ND C1D C2D 108.743 1.50
HEC C1D C2D C3D 108.632 3.00
HEC C1D C2D CMD 126.624 1.50
HEC C3D C2D CMD 124.744 3.00
HEC C2D C3D C4D 108.632 3.00
HEC C2D C3D CAD 125.990 1.50
HEC C4D C3D CAD 125.377 3.00
HEC CHA C4D ND 122.751 3.00
HEC CHA C4D C3D 128.506 3.00
HEC ND C4D C3D 108.743 1.50
HEC C2D CMD HMD1 109.572 1.50
HEC C2D CMD HMD2 109.572 1.50
HEC C2D CMD HMD3 109.572 1.50
HEC HMD1 CMD HMD2 109.322 1.87
HEC HMD1 CMD HMD3 109.322 1.87
HEC HMD2 CMD HMD3 109.322 1.87
HEC C3D CAD CBD 113.932 3.00
HEC C3D CAD HAD1 109.001 1.50
HEC C3D CAD HAD2 109.001 1.50
HEC CBD CAD HAD1 108.631 1.50
HEC CBD CAD HAD2 108.631 1.50
HEC HAD1 CAD HAD2 107.419 2.31
HEC CAD CBD CGD 114.716 3.00
HEC CAD CBD HBD1 108.790 1.50
HEC CAD CBD HBD2 108.790 1.50
HEC CGD CBD HBD1 108.586 1.50
HEC CGD CBD HBD2 108.586 1.50
HEC HBD1 CBD HBD2 107.505 1.50
HEC CBD CGD O1D 117.968 3.00
HEC CBD CGD O2D 117.968 3.00
HEC O1D CGD O2D 124.063 1.82
HEC NA FE NB 87.8 5.52
HEC NA FE NC 157.26 7.8
HEC NA FE ND 87.8 5.52
HEC NB FE NC 87.8 5.52
HEC NB FE ND 157.26 7.8
HEC NC FE ND 87.8 5.52
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
HEC sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2
HEC sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2
HEC sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3
HEC sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6
HEC const_0 CHB C1B NB C4B 180.000 0.0 1
HEC const_1 CHC C4B NB C1B 180.000 0.0 1
HEC const_2 CHB C1B C2B CMB 0.000 0.0 1
HEC const_3 CMB C2B C3B CAB 0.000 0.0 1
HEC sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6
HEC const_4 CAB C3B C4B CHC 0.000 0.0 1
HEC sp2_sp3_3 C2B C3B CAB CBB -90.000 20.0 6
HEC sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2
HEC sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2
HEC sp3_sp3_2 C3B CAB CBB HBB1 180.000 10.0 3
HEC const_5 CHC C1C NC C4C 180.000 0.0 1
HEC const_6 CHD C4C NC C1C 180.000 0.0 1
HEC const_7 CHC C1C C2C CMC 0.000 0.0 1
HEC const_8 CMC C2C C3C CAC 0.000 0.0 1
HEC sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6
HEC const_9 CAC C3C C4C CHD 0.000 0.0 1
HEC sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6
HEC sp3_sp3_3 C3C CAC CBC HBC1 180.000 10.0 3
HEC sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2
HEC sp2_sp2_6 NC C1C CHC C4B 0.000 5.0 2
HEC const_10 CHD C1D ND C4D 180.000 0.0 1
HEC const_11 CHA C4D ND C1D 180.000 0.0 1
HEC const_12 CHD C1D C2D CMD 0.000 0.0 1
HEC const_13 CMD C2D C3D CAD 0.000 0.0 1
HEC sp2_sp3_6 C1D C2D CMD HMD1 150.000 20.0 6
HEC const_14 CAD C3D C4D CHA 0.000 0.0 1
HEC sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6
HEC sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3
HEC sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6
HEC sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2
HEC sp2_sp2_8 ND C1D CHD C4C 0.000 5.0 2
HEC const_15 CHA C1A NA C4A 180.000 0.0 1
HEC const_16 CHB C4A NA C1A 180.000 0.0 1
HEC const_17 CHA C1A C2A CAA 0.000 0.0 1
HEC sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6
HEC const_18 CAA C2A C3A CMA 0.000 0.0 1
HEC const_19 CMA C3A C4A CHB 0.000 0.0 1
HEC sp2_sp3_10 C2A C3A CMA HMA1 150.000 20.0 6
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
HEC plan-11 FE 0.060
HEC plan-11 NA 0.060
HEC plan-11 C1A 0.060
HEC plan-11 C4A 0.060
HEC plan-12 FE 0.060
HEC plan-12 NB 0.060
HEC plan-12 C1B 0.060
HEC plan-12 C4B 0.060
HEC plan-13 FE 0.060
HEC plan-13 NC 0.060
HEC plan-13 C1C 0.060
HEC plan-13 C4C 0.060
HEC plan-14 FE 0.060
HEC plan-14 ND 0.060
HEC plan-14 C1D 0.060
HEC plan-14 C4D 0.060
HEC plan-1 C1B 0.020
HEC plan-1 C2B 0.020
HEC plan-1 C3B 0.020
HEC plan-1 C4B 0.020
HEC plan-1 CAB 0.020
HEC plan-1 CHB 0.020
HEC plan-1 CHC 0.020
HEC plan-1 CMB 0.020
HEC plan-1 NB 0.020
HEC plan-2 C1C 0.020
HEC plan-2 C2C 0.020
HEC plan-2 C3C 0.020
HEC plan-2 C4C 0.020
HEC plan-2 CAC 0.020
HEC plan-2 CHC 0.020
HEC plan-2 CHD 0.020
HEC plan-2 CMC 0.020
HEC plan-2 NC 0.020
HEC plan-3 C1D 0.020
HEC plan-3 C2D 0.020
HEC plan-3 C3D 0.020
HEC plan-3 C4D 0.020
HEC plan-3 CAD 0.020
HEC plan-3 CHA 0.020
HEC plan-3 CHD 0.020
HEC plan-3 CMD 0.020
HEC plan-3 ND 0.020
HEC plan-4 C1A 0.020
HEC plan-4 C2A 0.020
HEC plan-4 C3A 0.020
HEC plan-4 C4A 0.020
HEC plan-4 CAA 0.020
HEC plan-4 CHA 0.020
HEC plan-4 CHB 0.020
HEC plan-4 CMA 0.020
HEC plan-4 NA 0.020
HEC plan-5 C1A 0.020
HEC plan-5 C4D 0.020
HEC plan-5 CHA 0.020
HEC plan-5 HHA 0.020
HEC plan-6 C1B 0.020
HEC plan-6 C4A 0.020
HEC plan-6 CHB 0.020
HEC plan-6 HHB 0.020
HEC plan-7 C1C 0.020
HEC plan-7 C4B 0.020
HEC plan-7 CHC 0.020
HEC plan-7 HHC 0.020
HEC plan-8 C1D 0.020
HEC plan-8 C4C 0.020
HEC plan-8 CHD 0.020
HEC plan-8 HHD 0.020
HEC plan-9 CBA 0.020
HEC plan-9 CGA 0.020
HEC plan-9 O1A 0.020
HEC plan-9 O2A 0.020
HEC plan-10 CBD 0.020
HEC plan-10 CGD 0.020
HEC plan-10 O1D 0.020
HEC plan-10 O2D 0.020
loop_
_chem_comp_ring_atom.comp_id
_chem_comp_ring_atom.ring_serial_number
_chem_comp_ring_atom.atom_id
_chem_comp_ring_atom.is_aromatic_ring
HEC ring-1 NB YES
HEC ring-1 C1B YES
HEC ring-1 C2B YES
HEC ring-1 C3B YES
HEC ring-1 C4B YES
HEC ring-2 NC YES
HEC ring-2 C1C YES
HEC ring-2 C2C YES
HEC ring-2 C3C YES
HEC ring-2 C4C YES
HEC ring-3 ND YES
HEC ring-3 C1D YES
HEC ring-3 C2D YES
HEC ring-3 C3D YES
HEC ring-3 C4D YES
HEC ring-4 NA YES
HEC ring-4 C1A YES
HEC ring-4 C2A YES
HEC ring-4 C3A YES
HEC ring-4 C4A YES
loop_
_acedrg_chem_comp_descriptor.comp_id
_acedrg_chem_comp_descriptor.program_name
_acedrg_chem_comp_descriptor.program_version
_acedrg_chem_comp_descriptor.type
HEC acedrg 314 'dictionary generator'
HEC 'acedrg_database' 12 'data source'
HEC rdkit 2023.03.3 'Chemoinformatics tool'
HEC servalcat 0.4.99 'optimization tool'
HEC metalCoord 0.1.77 'metal coordination analysis'
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