data_BF4
# 
_chem_comp.id                                    BF4 
_chem_comp.name                                  "BERYLLIUM TETRAFLUORIDE ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Be F4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2002-03-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        85.006 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BF4 
_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        1L5Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
BF4 BE BE BE -2 0 N N N -1.523 1.706 20.014 ? ? ? BE BF4 1 
BF4 F1 F1 F  0  1 N N N -0.650 2.909 20.082 ? ? ? F1 BF4 2 
BF4 F2 F2 F  0  1 N N N -0.973 0.698 19.058 ? ? ? F2 BF4 3 
BF4 F3 F3 F  0  1 N N N -1.577 1.097 21.362 ? ? ? F3 BF4 4 
BF4 F4 F4 F  0  1 N N N -2.888 2.124 19.569 ? ? ? F4 BF4 5 
# 
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 
BF4 BE F1 SING N N 1 
BF4 BE F2 SING N N 2 
BF4 BE F3 SING N N 3 
BF4 BE F4 SING N N 4 
# 
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 
BF4 SMILES           ACDLabs              10.04 F[Be-2](F)(F)F                                                               
BF4 InChI            InChI                1.02b InChI=1/Be.4FH/h;4*1H/q+2;;;;/p-4/fBe.4F/h;4*1h/qm;4*-1/rBeF4/c2-1(3,4)5/q-2 
BF4 InChIKey         InChI                1.02b UUMYFIKVCFICLB-UFWJSNCXCI                                                    
BF4 SMILES_CANONICAL CACTVS               3.341 F[Be--](F)(F)F                                                               
BF4 SMILES           CACTVS               3.341 F[Be--](F)(F)F                                                               
BF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [Be-2](F)(F)(F)F                                                             
BF4 SMILES           "OpenEye OEToolkits" 1.5.0 [Be-2](F)(F)(F)F                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
BF4 "SYSTEMATIC NAME" ACDLabs              10.04 tetrafluoroberyllate(2-) 
BF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrafluoroberyllium     
# 
