data_HF5
# 
_chem_comp.id                                    HF5 
_chem_comp.name                                  "HF OXO CLUSTER HF5" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H12 Hf5 O21" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-11-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1240.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HF5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1O7T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
HF5 OBD  OBD  O  0 1 N N N 12.209 52.345 -17.389 ? ? ? OBD  HF5 1  
HF5 HFA  HFA  HF 0 0 N N N 10.810 51.834 -13.339 ? ? ? HFA  HF5 2  
HF5 O00  O00  O  0 1 N N S 12.522 51.019 -14.388 ? ? ? O00  HF5 3  
HF5 OAB  OAB  O  0 1 N N N 10.204 50.460 -15.311 ? ? ? OAB  HF5 4  
HF5 OAC  OAC  O  0 1 N N N 12.821 52.802 -12.248 ? ? ? OAC  HF5 5  
HF5 OAD  OAD  O  0 1 N N N 10.622 53.390 -14.955 ? ? ? OAD  HF5 6  
HF5 OAE  OAE  O  0 1 N N N 10.540 53.809 -11.877 ? ? ? OAE  HF5 7  
HF5 OA1  OA1  O  0 1 N N N 8.751  50.422 -13.681 ? ? ? OA1  HF5 8  
HF5 HFB  HFB  HF 0 0 N N N 12.391 50.336 -16.504 ? ? ? HFB  HF5 9  
HF5 OBC  OBC  O  0 1 N N N 14.747 50.922 -16.256 ? ? ? OBC  HF5 10 
HF5 OB1  OB1  O  0 1 N N N 12.516 47.750 -16.386 ? ? ? OB1  HF5 11 
HF5 OB2  OB2  O  0 1 N N N 9.974  50.462 -17.864 ? ? ? OB2  HF5 12 
HF5 OB3  OB3  O  0 1 N N N 14.274 50.097 -18.387 ? ? ? OB3  HF5 13 
HF5 HFC  HFC  HF 0 0 N N N 14.480 51.988 -14.021 ? ? ? HFC  HF5 14 
HF5 OCD  OCD  O  0 1 N N N 14.371 54.160 -14.611 ? ? ? OCD  HF5 15 
HF5 OC1  OC1  O  0 1 N N N 16.837 52.625 -14.715 ? ? ? OC1  HF5 16 
HF5 OC2  OC2  O  0 1 N N N 15.120 54.166 -11.785 ? ? ? OC2  HF5 17 
HF5 HFD  HFD  HF 0 0 N N N 12.141 54.214 -15.784 ? ? ? HFD  HF5 18 
HF5 ODE  ODE  O  0 1 N N N 11.786 56.117 -14.349 ? ? ? ODE  HF5 19 
HF5 OD1  OD1  O  0 1 N N N 13.605 55.217 -17.842 ? ? ? OD1  HF5 20 
HF5 OD2  OD2  O  0 1 N N N 11.175 56.187 -17.319 ? ? ? OD2  HF5 21 
HF5 HFE  HFE  HF 0 0 N N N 10.581 56.275 -12.625 ? ? ? HFE  HF5 22 
HF5 OE1  OE1  O  0 1 N N N 12.578 56.675 -11.378 ? ? ? OE1  HF5 23 
HF5 OE2  OE2  O  0 1 N N N 8.798  55.140 -13.958 ? ? ? OE2  HF5 24 
HF5 OE3  OE3  O  0 1 N N N 9.748  58.496 -13.264 ? ? ? OE3  HF5 25 
HF5 OE4  OE4  O  0 1 N N N 8.798  56.587 -10.939 ? ? ? OE4  HF5 26 
HF5 HA11 1HA1 H  0 0 N N N 9.741  50.422 -13.681 ? ? ? HA11 HF5 27 
HF5 HB11 1HB1 H  0 0 N N N 13.506 47.750 -16.386 ? ? ? HB11 HF5 28 
HF5 HB21 1HB2 H  0 0 N N N 10.964 50.462 -17.864 ? ? ? HB21 HF5 29 
HF5 HB31 1HB3 H  0 0 N N N 15.274 50.097 -18.387 ? ? ? HB31 HF5 30 
HF5 HC11 1HC1 H  0 0 N N N 17.827 52.625 -14.715 ? ? ? HC11 HF5 31 
HF5 HC21 1HC2 H  0 0 N N N 16.110 54.166 -11.785 ? ? ? HC21 HF5 32 
HF5 HD11 1HD1 H  0 0 N N N 14.595 55.217 -17.842 ? ? ? HD11 HF5 33 
HF5 HD21 1HD2 H  0 0 N N N 12.165 56.187 -17.319 ? ? ? HD21 HF5 34 
HF5 HE11 1HE1 H  0 0 N N N 13.568 56.675 -11.378 ? ? ? HE11 HF5 35 
HF5 HE21 1HE2 H  0 0 N N N 9.788  55.140 -13.958 ? ? ? HE21 HF5 36 
HF5 HE31 1HE3 H  0 0 N N N 10.738 58.496 -13.264 ? ? ? HE31 HF5 37 
HF5 HE41 1HE4 H  0 0 N N N 9.788  56.587 -10.939 ? ? ? HE41 HF5 38 
# 
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.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
HF5 OBD HFB  SING N N 1  
HF5 OBD HFD  SING N N 2  
HF5 HFA O00  SING N N 3  
HF5 HFA OAB  SING N N 4  
HF5 HFA OAC  SING N N 5  
HF5 HFA OAD  SING N N 6  
HF5 HFA OAE  SING N N 7  
HF5 HFA OA1  SING N N 8  
HF5 O00 HFB  SING N N 9  
HF5 O00 HFC  SING N N 10 
HF5 OAB HFB  SING N N 11 
HF5 OAC HFC  SING N N 12 
HF5 OAD HFD  SING N N 13 
HF5 OAE HFE  SING N N 14 
HF5 OA1 HA11 SING N N 15 
HF5 HFB OBC  SING N N 16 
HF5 HFB OB1  SING N N 17 
HF5 HFB OB2  SING N N 18 
HF5 HFB OB3  SING N N 19 
HF5 OBC HFC  SING N N 20 
HF5 OB1 HB11 SING N N 21 
HF5 OB2 HB21 SING N N 22 
HF5 OB3 HB31 SING N N 23 
HF5 HFC OCD  SING N N 24 
HF5 HFC OC1  SING N N 25 
HF5 HFC OC2  SING N N 26 
HF5 OCD HFD  SING N N 27 
HF5 OC1 HC11 SING N N 28 
HF5 OC2 HC21 SING N N 29 
HF5 HFD ODE  SING N N 30 
HF5 HFD OD1  SING N N 31 
HF5 HFD OD2  SING N N 32 
HF5 ODE HFE  SING N N 33 
HF5 OD1 HD11 SING N N 34 
HF5 OD2 HD21 SING N N 35 
HF5 HFE OE1  SING N N 36 
HF5 HFE OE2  SING N N 37 
HF5 HFE OE3  SING N N 38 
HF5 HFE OE4  SING N N 39 
HF5 OE1 HE11 SING N N 40 
HF5 OE2 HE21 SING N N 41 
HF5 OE3 HE31 SING N N 42 
HF5 OE4 HE41 SING N N 43 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
HF5 InChI            InChI                1.02b 
InChI=1/5Hf.12H2O.9O/h;;;;;12*1H2;;;;;;;;;/q+1;2*+2;+3;+4;;;;;;;;;;;;;;;;;;;;;/p-12/f5Hf.12HO.9O/h;;;;;12*1h;;;;;;;;;/q5m;12*-1;;;;;;;;;/rH12Hf5O21/c6-1(7,8,9)18-2(10,11)20-3(12,13)22-4(14,19-1,21-2)25-5(15,16,17,23-2,24-3)26(3)4/h6-17H 
HF5 InChIKey         InChI                1.02b GIVDBOIHCZOXMU-DYJYDONSCX 
HF5 SMILES_CANONICAL CACTVS               3.341 O[Hf]12|34O[Hf](O)(O)(O)(O)O[Hf]5(O)(O)(O1)O[Hf]6(O)(O)(O2)O|3[Hf](O)(O)(O)(O4)(O5)O6 
HF5 SMILES           CACTVS               3.341 O[Hf]12|34O[Hf](O)(O)(O)(O)O[Hf]5(O)(O)(O1)O[Hf]6(O)(O)(O2)O|3[Hf](O)(O)(O)(O4)(O5)O6 
HF5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O[Hf]1(O[Hf]23(O[Hf]45(O[Hf]6(O1)(O2)([O@]4[Hf](O3)(O5)(O6)(O)(O)O)O)(O)O)(O)O)(O)(O)O 
HF5 SMILES           "OpenEye OEToolkits" 1.5.0 O[Hf]1(O[Hf]23(O[Hf]45(O[Hf]6(O1)(O2)(O4[Hf](O3)(O5)(O6)(O)(O)O)O)(O)O)(O)O)(O)(O)O 
# 
