data_HF3
# 
_chem_comp.id                                    HF3 
_chem_comp.name                                  "SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H7 Hf3 O15 P" 
_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                        813.490 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HF3 
_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 
HF3 OB3  OB3  O  0 1 N N N 48.720 -9.022  19.422 ?      ?      ?      OB3  HF3 1  
HF3 OB1  OB1  O  0 1 N N N 46.167 -8.901  16.838 ?      ?      ?      OB1  HF3 2  
HF3 OB2  OB2  O  0 1 N N N 46.824 -11.885 18.776 ?      ?      ?      OB2  HF3 3  
HF3 HFA  HFA  HF 0 0 N N N 48.529 -12.448 14.231 ?      ?      ?      HFA  HF3 4  
HF3 O00  O00  O  0 1 N N N 48.828 -10.676 15.380 ?      ?      ?      O00  HF3 5  
HF3 OAB  OAB  O  0 1 N N N 47.141 -12.442 16.223 ?      ?      ?      OAB  HF3 6  
HF3 OAC  OAC  O  0 1 N N N 50.446 -11.261 13.312 ?      ?      ?      OAC  HF3 7  
HF3 OA2  OA2  O  0 1 N N N 49.958 -13.752 12.771 ?      ?      ?      OA2  HF3 8  
HF3 OA1  OA1  O  0 1 N N N 47.202 -14.630 14.757 ?      ?      ?      OA1  HF3 9  
HF3 HFB  HFB  HF 0 0 N N N 48.042 -10.464 17.362 ?      ?      ?      HFB  HF3 10 
HF3 OBC  OBC  O  0 1 N N N 49.638 -8.779  17.268 ?      ?      ?      OBC  HF3 11 
HF3 HFC  HFC  HF 0 0 N N N 50.536 -9.467  14.960 ?      ?      ?      HFC  HF3 12 
HF3 OC1  OC1  O  0 1 N N N 52.296 -7.993  16.211 ?      ?      ?      OC1  HF3 13 
HF3 OC2  OC2  O  0 1 N N N 52.200 -9.972  12.988 ?      ?      ?      OC2  HF3 14 
HF3 P    P    P  0 1 N N N 50.862 -12.417 16.644 0.210  0.057  -2.183 P    HF3 15 
HF3 O1   O1   O  0 1 N N N 50.172 -13.316 15.465 -0.383 1.454  -1.723 O1   HF3 16 
HF3 O2   O2   O  0 1 N N N 49.717 -11.909 17.665 1.723  -0.136 -1.777 O2   HF3 17 
HF3 O3   O3   O  0 1 N N N 51.591 -11.138 15.997 -0.843 -1.060 -1.853 O3   HF3 18 
HF3 O4   O4   O  0 1 N N N 51.864 -13.239 17.380 0.231  0.123  -3.695 O4   HF3 19 
HF3 HB31 1HB3 H  0 0 N N N 49.710 -9.022  19.422 ?      ?      ?      HB31 HF3 20 
HF3 HB11 1HB1 H  0 0 N N N 47.157 -8.901  16.838 ?      ?      ?      HB11 HF3 21 
HF3 HB21 1HB2 H  0 0 N N N 47.814 -11.885 18.776 ?      ?      ?      HB21 HF3 22 
HF3 HA21 1HA2 H  0 0 N N N 50.948 -13.752 12.771 ?      ?      ?      HA21 HF3 23 
HF3 HA11 1HA1 H  0 0 N N N 48.192 -14.630 14.757 ?      ?      ?      HA11 HF3 24 
HF3 HC11 1HC1 H  0 0 N N N 53.286 -7.993  16.211 ?      ?      ?      HC11 HF3 25 
HF3 HC21 1HC2 H  0 0 N N N 53.190 -9.972  12.988 ?      ?      ?      HC21 HF3 26 
# 
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 
HF3 OB3 HFB  SING N N 1  
HF3 OB3 HB31 SING N N 2  
HF3 OB1 HFB  SING N N 3  
HF3 OB1 HB11 SING N N 4  
HF3 OB2 HFB  SING N N 5  
HF3 OB2 HB21 SING N N 6  
HF3 HFA O00  SING N N 7  
HF3 HFA OAB  SING N N 8  
HF3 HFA OAC  SING N N 9  
HF3 HFA OA2  SING N N 10 
HF3 HFA OA1  SING N N 11 
HF3 HFA O1   SING N N 12 
HF3 O00 HFB  SING N N 13 
HF3 O00 HFC  SING N N 14 
HF3 OAB HFB  SING N N 15 
HF3 OAC HFC  SING N N 16 
HF3 OA2 HA21 SING N N 17 
HF3 OA1 HA11 SING N N 18 
HF3 HFB OBC  SING N N 19 
HF3 HFB O2   SING N N 20 
HF3 OBC HFC  SING N N 21 
HF3 HFC OC1  SING N N 22 
HF3 HFC OC2  SING N N 23 
HF3 HFC O3   SING N N 24 
HF3 OC1 HC11 SING N N 25 
HF3 OC2 HC21 SING N N 26 
HF3 P   O1   SING N N 27 
HF3 P   O2   SING N N 28 
HF3 P   O3   SING N N 29 
HF3 P   O4   DOUB N N 30 
# 
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 
HF3 InChI            InChI                1.02b 
InChI=1/3Hf.H3O4P.7H2O.4O/c;;;1-5(2,3)4;;;;;;;;;;;/h;;;(H3,1,2,3,4);7*1H2;;;;/q2*+3;+4;;;;;;;;;;;;/p-10/f3Hf.O4P.7HO.4O/h;;;;7*1h;;;;/q3m;-3;7*-1;;;;/rH7Hf3O15P/c4-1(5)12-2(6,7)14-3(8,9,10,13-1,18(1)2)17-19(11,15-1)16-2/h4-10H 
HF3 InChIKey         InChI                1.02b RDEYJDUCCAQDEG-WCQCRJDPCG 
HF3 SMILES_CANONICAL CACTVS               3.341 O[Hf]1|23(O)O[P@@]4(=O)O[Hf]5(O)(O)(O1)O|2[Hf](O)(O)(O)(O4)(O3)O5 
HF3 SMILES           CACTVS               3.341 O[Hf]1|23(O)O[P]4(=O)O[Hf]5(O)(O)(O1)O|2[Hf](O)(O)(O)(O4)(O3)O5 
HF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O[Hf]123(OP4(=O)O[Hf]5(O1)(O2[Hf](O4)(O3)(O5)(O)(O)O)(O)O)O 
HF3 SMILES           "OpenEye OEToolkits" 1.5.0 O[Hf]123(OP4(=O)O[Hf]5(O1)(O2[Hf](O4)(O3)(O5)(O)(O)O)(O)O)O 
# 
