data_AF3
#

_chem_comp.id                                   AF3
_chem_comp.name                                 "ALUMINUM FLUORIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "Al F3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2011-06-04
_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                       83.977
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AF3
_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  N
_chem_comp.pdbx_model_coordinates_db_code       5UKD
_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
AF3  AL  AL  AL  0  0  N  N  N  36.776  67.463  -13.515   0.000  -0.001   0.000  AL  AF3  1  
AF3  F1  F1  F   0  1  N  N  N  35.047  67.448  -13.645   0.023   0.000  -1.709  F1  AF3  2  
AF3  F2  F2  F   0  1  N  N  N  37.765  66.871  -14.893   1.469   0.000   0.875  F2  AF3  3  
AF3  F3  F3  F   0  1  N  N  N  37.378  68.077  -12.032  -1.492   0.000   0.834  F3  AF3  4  
#   #
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
AF3  AL  F1  SING  N  N  1  
AF3  AL  F2  SING  N  N  2  
AF3  AL  F3  SING  N  N  3  
#   #
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
AF3  SMILES            ACDLabs               10.04  "F[Al](F)F"  
AF3  SMILES_CANONICAL  CACTVS                3.341  "F[Al](F)F"  
AF3  SMILES            CACTVS                3.341  "F[Al](F)F"  
AF3  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "F[Al](F)F"  
AF3  SMILES            "OpenEye OEToolkits"  1.5.0  "F[Al](F)F"  
AF3  InChI             InChI                 1.03   "InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3"  
AF3  InChIKey          InChI                 1.03   KLZUFWVZNOTSEM-UHFFFAOYSA-K  
#   #
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
AF3  "SYSTEMATIC NAME"  ACDLabs               10.04  "aluminum trifluoride"  
AF3  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  trifluoroalumane  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AF3  "Create component"   1999-07-08  RCSB  
AF3  "Modify descriptor"  2011-06-04  RCSB  
