########################################################################### # # File: mmcif_mdb.dic # Date: Wed Jan 9 08:50:56 EST 2008 # # Created from files in CVS module dict-mmcif_mdb.dic unless noted: # mmcif_mdb-header.dic # mmcif_mdb-data.dic # ../dict-mmcif_std/mmcif_std-def-1.dic # mmcif_mdb-def-2.dic # ########################################################################### ############################################################################### # # File: mmcif_mdb-header.dic # # Model Database Extension to the mmCIF Data Dictionary # # Alexei Adzhubei and Eugenia Migliavacca # GlaxoSmithKline, Geneva # # # The MDB dictionary is a mmCIF-based dictionary designed to be used in # conjunction with the full mmCIF dictionary. # # Please email comments to Alexei Adzhubei # ############################################################################### data_mmcif_mdb.dic _datablock.id mmcif_mdb.dic _datablock.description ; This datablock holds the MDB dictionary ; _dictionary.title mmcif_mdb.dic _dictionary.version 1.0.3 _dictionary.datablock_id mmcif_mdb.dic ######################## ## DICTIONARY_HISTORY ## ######################## loop_ _dictionary_history.version _dictionary_history.update _dictionary_history.revision 1.0.0 2001-01-19 ; Released by MDB project team. GSK Geneva. Last update 19/01/2001 ; 1.0.1 2004-04-16 ; Changes (JDW): + miscellaneous corrections in syntax + removed cyclic parent-child relationships ; 1.0.2 2004-08-08 ; Changes (JDW): + miscellaneous corrections in syntax ; 1.0.3 2007-05-28 ; Changes (JDW): + adjust data types for parent-child consistencies. ; ### EOF mmcif_mdb-header.dic ########################################################################### # # File: mmcif_mdb-data.dic # # # Model Database Extension to the mmCIF Data Dictionary # # Data Section # # ########################################################################### ################## ## SUB_CATEGORY ## ################## loop_ _sub_category.id _sub_category.description 'cartesian_coordinate' ; The collection of x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system. ; 'cartesian_coordinate_esd' ; The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system. ; 'fractional_coordinate' ; The collection of x, y, and z components of a position specified with reference to unit cell directions. ; 'fractional_coordinate_esd' ; The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to unit cell directions. ; 'matrix' ; The collection of elements of a matrix. ; miller_index ; The collection of h, k, and l components of the Miller index of a reflection. ; 'cell_length' ; The collection of a, b, and c axis lengths of a unit cell. ; 'cell_length_esd' ; The collection of estimated standard deviations of the a, b, and c axis lengths of a unit cell. ; 'cell_angle' ; The collection of alpha, beta, and gamma angles of a unit cell. ; 'cell_angle_esd' ; The collection of estimated standard deviations of the alpha, beta, and gamma angles of a unit cell. ; 'mm_atom_site_auth_label' ; The collection of asym id, atom id, comp id and seq id components of an author's alternative specification for a macromolecular atom site. ; 'mm_atom_site_label' ; The collection of alt id, asym id, atom id, comp id and seq id components of the label for a macromolecular atom site. ; 'vector' ; The collection of elements of a vector. ; ######################### ## CATEGORY_GROUP_LIST ## ######################### loop_ _category_group_list.id _category_group_list.parent_id _category_group_list.description 'inclusive_group' . ; Categories that belong to the macromolecular dictionary. ; 'atom_group' 'inclusive_group' ; Categories that describe the properties of atoms. ; 'audit_group' 'inclusive_group' ; Categories that describe dictionary maintenance and identification. ; 'cell_group' 'inclusive_group' ; Categories that describe the unit cell. ; 'chemical_group' 'inclusive_group' ; Categories that describe chemical properties and nomenclature. ; 'chem_comp_group' 'inclusive_group' ; Categories that describe components of chemical structure. ; 'chem_link_group' 'inclusive_group' ; Categories that describe linkages between components of chemical structure. ; 'citation_group' 'inclusive_group' ; Categories that provide bibliographic references. ; 'computing_group' 'inclusive_group' ; Categories that describe the computational details of the experiment. ; 'compliance_group' 'inclusive_group' ; Categories that are included in this dictionary specifically to comply with previous dictionaries. ; 'database_group' 'inclusive_group' ; Categories that hold references to other databases with related information. ; 'diffrn_group' 'inclusive_group' ; Categories that describe details of the diffraction experiment. ; 'entity_group' 'inclusive_group' ; Categories that describe chemical entities. ; 'entry_group' 'inclusive_group' ; Categories that pertain to the entire data block. ; 'exptl_group' 'inclusive_group' ; Categories which hold details of the experimental conditions. ; 'geom_group' 'inclusive_group' ; Categories which hold internal coordinates. ; 'iucr_group' 'inclusive_group' ; Categories which are used for internal processing and manuscript submission by the International Union of Crystallography staff. ; 'pdb_group' 'inclusive_group' ; Categories which pertain to the file format or data processing codes used by the Brookhaven Protein Data Bank. ; 'phasing_group' 'inclusive_group' ; Categories that describe phasing. ; 'refine_group' 'inclusive_group' ; Categories that describe refinement. ; 'refln_group' 'inclusive_group' ; Categories that describe the details of reflection measurements. ; 'struct_group' 'inclusive_group' ; Categories that contain details about the crystallographic structure. ; 'symmetry_group' 'inclusive_group' ; Categories that describe symmetry information. ; 'mdb_group' 'inclusive_group' ; Categories that do not belong to the mmCIF dictionary: MDB subset. ; 'mdb_deposition_group' 'mdb_group' ; Categories that contain details about deposition. ; 'mdb_model_group' 'mdb_group' ; Categories that describe model definition and building procedure. ; 'mdb_align_group' 'mdb_group' ; Categories that describe alignments and templates. ; 'mdb_calc_group' 'mdb_group' ; Categories that describe calculation details of the modelling. ; 'mdb_model_struct_group' 'mdb_group' ; Categories that contain details about model structures and model evaluation. ; 'mdb_swp_group' 'mdb_group' ; Categories that guarantee full compatibility with Swiss Prot. ; 'mpw_group' 'mdb_group' ; Categories that do not belong to the mmCIF dictionary: MPW subset. ; #################### ## ITEM_TYPE_LIST ## #################### # # # The regular expressions defined here are not compliant # with the POSIX 1003.2 standard as they include the # '\n' and '\t' special characters. These regular expressions # have been tested using the version 0.12 of Richard Stallman's # GNU regular expression libary in POSIX mode. # # # For some data items, a standard syntax is assumed. The syntax is # described for each data item in the dictionary, but is summarized here: # # Names: The family name(s) followed by a comma, precedes the first # name(s) or initial(s). # # Telephone numbers: # The international code is given in brackets and any extension # number is preceded by 'ext'. # # Dates: In the form yyyy-mm-dd. # ############################################################################## loop_ _item_type_list.code _item_type_list.primitive_code _item_type_list.construct _item_type_list.detail code char '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*' ; code item types/single words ... ; ucode uchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*' ; code item types/single words (case insensitive) ... ; line char '[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*' ; char item types / multi-word items ... ; uline uchar '[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*' ; char item types / multi-word items (case insensitive)... ; text char '[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*' ; text item types / multi-line text ... ; int numb '-?[0-9]+' ; int item types are the subset of numbers that are the negative or positive integers. ; float numb '-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?' ; int item types are the subset of numbers that are the floating numbers. ; name uchar '_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+' ; name item types take the form... ; idname uchar '[_A-Za-z0-9]+' ; idname item types take the form... ; any char '.*' ; A catch all for items that may take any form... ; yyyy-mm-dd char '[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]' ; Standard format for CIF dates. ; uchar3 uchar '[+]?[A-Za-z0-9][A-Za-z0-9][A-Za-z0-9]' ; data item for 3 character codes ; uchar1 uchar '[+]?[A-Za-z0-9]' ; data item for 1 character codes ; symop char '([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?' ; symop item types take the form n_klm, where n refers to the symmetry operation that is applied to the coordinates in the ATOM_SITE category identified by _atom_site_label. It must match a number given in _symmetry_equiv_pos_site_id. k, l, and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used. These translations (x,y,z) are related to (k,l,m) by k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; atcode char '[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*' ; Character data type for atom names ... ; ### ##################### ## ITEM_UNITS_LIST ## ##################### loop_ _item_units_list.code _item_units_list.detail # 'centimetres' 'centimetres (meters * 10^( -2))' 'millimetres' 'millimetres (meters * 10^( -3))' 'nanometres' 'nanometres (meters * 10^( -9))' 'angstroms' 'angstroms (meters * 10^(-10))' 'picometres' 'picometres (meters * 10^(-12))' 'femtometres' 'femtometres (meters * 10^(-15))' # 'reciprocal_centimetres' 'reciprocal centimetres (meters * 10^( -2)^-1)' 'reciprocal_millimetres' 'reciprocal millimetres (meters * 10^( -3)^-1)' 'reciprocal_nanometres' 'reciprocal nanometres (meters * 10^( -9)^-1)' 'reciprocal_angstroms' 'reciprocal angstroms (meters * 10^(-10)^-1)' 'reciprocal_picometres' 'reciprocal picometres (meters * 10^(-12)^-1)' # 'nanometres_squared' 'nanometres squared (meters * 10^( -9))^2' 'angstroms_squared' 'angstroms squared (meters * 10^(-10))^2' '8pi2_angstroms_squared' '8pi^2 * angstroms squared (meters * 10^(-10))^2' 'picometres_squared' 'picometres squared (meters * 10^(-12))^2' # 'nanometres_cubed' 'nanometres cubed (meters * 10^( -9))^3' 'angstroms_cubed' 'angstroms cubed (meters * 10^(-10))^3' 'picometres_cubed' 'picometres cubed (meters * 10^(-12))^3' # 'kilopascals' 'kilopascals' 'gigapascals' 'gigapascals' # 'hours' 'hours' 'minutes' 'minutes' 'seconds' 'seconds' 'microseconds' 'microseconds' 'picoseconds' 'picoseconds' 'femtoseconds' 'femtoseconds' # 'degrees' 'degrees (of arc)' # 'degrees_per_minute' 'degrees (of arc) per minute' # 'celsius' 'degrees (of temperature) Celsius' 'kelvins' 'degrees (of temperature) Kelvin' # 'electrons' 'electrons' # 'electrons_squared' 'electrons squared' # 'electrons_per_nanometres_cubed' ; electrons per nanometres cubed (meters * 10^( -9))^3 ; 'electrons_per_angstroms_cubed' ; electrons per angstroms cubed (meters * 10^(-10))^3 ; 'electrons_per_picometres_cubed' ; electrons per picometres cubed (meters * 10^(-12))^3 ; 'kilowatts' 'kilowatts' 'milliamperes' 'milliamperes' 'kilovolts' 'kilovolts' # 'arbitrary' ; arbitrary system of units. ; # 'moles' 'moles' # 'kilocalories' 'kilocalories' 'kilojoules' 'kilojoules' # 'kilocalories_per_moles' ; kilocalories per moles ; 'kilojoules_per_moles' ; kilojoules per moles ; # 'kilocalories_per_mole_angstroms' ; kilocalories per moles per angstroms ; 'kilojoules_per_mole_angstroms' ; kilojoules per moles per angstroms ; 'kilocalories_per_mole_nanometres' ; kilocalories per moles per nanometres ; 'kilojoules_per_mole_nanometres' ; kilojoules per moles per nanometres ; # ########################### ## ITEM_UNITS_CONVERSION ## ########################### loop_ _item_units_conversion.from_code _item_units_conversion.to_code _item_units_conversion.operator _item_units_conversion.factor ### 'centimetres' 'millimetres' '*' 1.0E+01 'centimetres' 'nanometres' '*' 1.0E+07 'centimetres' 'angstroms' '*' 1.0E+08 'centimetres' 'picometres' '*' 1.0E+10 'centimetres' 'femtometres' '*' 1.0E+13 # 'millimetres' 'centimetres' '*' 1.0E-01 'millimetres' 'nanometres' '*' 1.0E+06 'millimetres' 'angstroms' '*' 1.0E+07 'millimetres' 'picometres' '*' 1.0E+09 'millimetres' 'femtometres' '*' 1.0E+12 # 'nanometres' 'centimetres' '*' 1.0E-07 'nanometres' 'millimetres' '*' 1.0E-06 'nanometres' 'angstroms' '*' 1.0E+01 'nanometres' 'picometres' '*' 1.0E+03 'nanometres' 'femtometres' '*' 1.0E+06 # 'angstroms' 'centimetres' '*' 1.0E-08 'angstroms' 'millimetres' '*' 1.0E-07 'angstroms' 'nanometres' '*' 1.0E-01 'angstroms' 'picometres' '*' 1.0E+02 'angstroms' 'femtometres' '*' 1.0E+05 # 'picometres' 'centimetres' '*' 1.0E-10 'picometres' 'millimetres' '*' 1.0E-09 'picometres' 'nanometres' '*' 1.0E-03 'picometres' 'angstroms' '*' 1.0E-02 'picometres' 'femtometres' '*' 1.0E+03 # 'femtometres' 'centimetres' '*' 1.0E-13 'femtometres' 'millimetres' '*' 1.0E-12 'femtometres' 'nanometres' '*' 1.0E-06 'femtometres' 'angstroms' '*' 1.0E-05 'femtometres' 'picometres' '*' 1.0E-03 ### 'reciprocal_centimetres' 'reciprocal_millimetres' '*' 1.0E-01 'reciprocal_centimetres' 'reciprocal_nanometres' '*' 1.0E-07 'reciprocal_centimetres' 'reciprocal_angstroms' '*' 1.0E-08 'reciprocal_centimetres' 'reciprocal_picometres' '*' 1.0E-10 # 'reciprocal_millimetres' 'reciprocal_centimetres' '*' 1.0E+01 'reciprocal_millimetres' 'reciprocal_nanometres' '*' 1.0E-06 'reciprocal_millimetres' 'reciprocal_angstroms' '*' 1.0E-07 'reciprocal_millimetres' 'reciprocal_picometres' '*' 1.0E-09 # 'reciprocal_nanometres' 'reciprocal_centimetres' '*' 1.0E+07 'reciprocal_nanometres' 'reciprocal_millimetres' '*' 1.0E+06 'reciprocal_nanometres' 'reciprocal_angstroms' '*' 1.0E-01 'reciprocal_nanometres' 'reciprocal_picometres' '*' 1.0E-03 # 'reciprocal_angstroms' 'reciprocal_centimetres' '*' 1.0E+08 'reciprocal_angstroms' 'reciprocal_millimetres' '*' 1.0E+07 'reciprocal_angstroms' 'reciprocal_nanometres' '*' 1.0E+01 'reciprocal_angstroms' 'reciprocal_picometres' '*' 1.0E-02 # 'reciprocal_picometres' 'reciprocal_centimetres' '*' 1.0E+10 'reciprocal_picometres' 'reciprocal_millimetres' '*' 1.0E+09 'reciprocal_picometres' 'reciprocal_nanometres' '*' 1.0E+03 'reciprocal_picometres' 'reciprocal_angstroms' '*' 1.0E+01 ### 'nanometres_squared' 'angstroms_squared' '*' 1.0E+02 'nanometres_squared' 'picometres_squared' '*' 1.0E+06 # 'angstroms_squared' 'nanometres_squared' '*' 1.0E-02 'angstroms_squared' 'picometres_squared' '*' 1.0E+04 'angstroms_squared' '8pi2_angstroms_squared' '*' 78.9568 # 'picometres_squared' 'nanometres_squared' '*' 1.0E-06 'picometres_squared' 'angstroms_squared' '*' 1.0E-04 ### 'nanometres_cubed' 'angstroms_cubed' '*' 1.0E+03 'nanometres_cubed' 'picometres_cubed' '*' 1.0E+09 # 'angstroms_cubed' 'nanometres_cubed' '*' 1.0E-03 'angstroms_cubed' 'picometres_cubed' '*' 1.0E+06 # 'picometres_cubed' 'nanometres_cubed' '*' 1.0E-09 'picometres_cubed' 'angstroms_cubed' '*' 1.0E-06 ### 'kilopascals' 'gigapascals' '*' 1.0E-06 'gigapascals' 'kilopascals' '*' 1.0E+06 ### 'hours' 'minutes' '*' 6.0E+01 'hours' 'seconds' '*' 3.6E+03 'hours' 'microseconds' '*' 3.6E+09 # 'minutes' 'hours' '/' 6.0E+01 'minutes' 'seconds' '*' 6.0E+01 'minutes' 'microseconds' '*' 6.0E+07 # 'seconds' 'hours' '/' 3.6E+03 'seconds' 'minutes' '/' 6.0E+01 'seconds' 'microseconds' '*' 1.0E+06 # 'microseconds' 'hours' '/' 3.6E+09 'microseconds' 'minutes' '/' 6.0E+07 'microseconds' 'seconds' '/' 1.0E+06 ### 'celsius' 'kelvins' '-' 273.0 'kelvins' 'celsius' '+' 273.0 ### 'electrons_per_nanometres_cubed' 'electrons_per_angstroms_cubed' '*' 1.0E-03 'electrons_per_nanometres_cubed' 'electrons_per_picometres_cubed' '*' 1.0E-09 # 'electrons_per_angstroms_cubed' 'electrons_per_nanometres_cubed' '*' 1.0E+03 'electrons_per_angstroms_cubed' 'electrons_per_picometres_cubed' '*' 1.0E-06 # 'electrons_per_picometres_cubed' 'electrons_per_nanometres_cubed' '*' 1.0E+09 'electrons_per_picometres_cubed' 'electrons_per_angstroms_cubed' '*' 1.0E+06 ### 'kilocalories' 'kilojoules' '*' 4.184 'kilojoules' 'kilocalories' '/' 4.184 # 'kilocalories_per_moles' 'kilojoules_per_moles' '*' 4.184 'kilojoules_per_moles' 'kilocalories_per_moles' '/' 4.184 # 'kilocalories_per_mole_angstroms' 'kilojoules_per_mole_angstroms' '*' 4.184 'kilocalories_per_mole_angstroms' 'kilocalories_per_mole_nanometres' '*' 1.0E+01 'kilocalories_per_mole_angstroms' 'kilojoules_per_mole_nanometres' '*' 4.184E+01 # 'kilojoules_per_mole_angstroms' 'kilocalories_per_mole_angstroms' '/' 4.184 'kilojoules_per_mole_angstroms' 'kilocalories_per_mole_nanometres' '/' 4.184E-01 'kilojoules_per_mole_angstroms' 'kilojoules_per_mole_nanometres' '*' 1.0E+01 # 'kilocalories_per_mole_nanometres' 'kilocalories_per_mole_angstroms' '*' 1.0E-01 'kilocalories_per_mole_nanometres' 'kilojoules_per_mole_angstroms' '*' 4.184 'kilocalories_per_mole_nanometres' 'kilojoules_per_mole_nanometres' '*' 4.184E-01 # 'kilojoules_per_mole_nanometres' 'kilocalories_per_mole_angstroms' '/' 4.184E+01 'kilojoules_per_mole_nanometres' 'kilojoules_per_mole_angstroms' '*' 1.0E-01 'kilojoules_per_mole_nanometres' 'kilocalories_per_mole_nanometres' '/' 4.184 ### EOF mmcif_std-data.dic ########################################################################### # # File: mmcif_std-def-1.dic # # mmCIF Data Dictionary (standard defintions) # # This data dictionary contains the standard mmCIF data definitions. # # Defintion Section 1 # # ########################################################################### ############### ## ATOM_SITE ## ############### save_atom_site _category.description ; Data items in the ATOM_SITE category record details about the atom sites in a macromolecular crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions. The data items for describing anisotropic atomic displacement factors are only used if the corresponding items are not given in the ATOM_SITE_ANISOTROP category. ; _category.id atom_site _category.mandatory_code no _category_key.name '_atom_site.id' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; loop_ _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.auth_seq_id _atom_site.id ATOM N N VAL A 11 . 25.369 30.691 11.795 1.00 17.93 . 11 1 ATOM C CA VAL A 11 . 25.970 31.965 12.332 1.00 17.75 . 11 2 ATOM C C VAL A 11 . 25.569 32.010 13.808 1.00 17.83 . 11 3 ATOM O O VAL A 11 . 24.735 31.190 14.167 1.00 17.53 . 11 4 ATOM C CB VAL A 11 . 25.379 33.146 11.540 1.00 17.66 . 11 5 ATOM C CG1 VAL A 11 . 25.584 33.034 10.030 1.00 18.86 . 11 6 ATOM C CG2 VAL A 11 . 23.933 33.309 11.872 1.00 17.12 . 11 7 ATOM N N THR A 12 . 26.095 32.930 14.590 1.00 18.97 4 12 8 ATOM C CA THR A 12 . 25.734 32.995 16.032 1.00 19.80 4 12 9 ATOM C C THR A 12 . 24.695 34.106 16.113 1.00 20.92 4 12 10 ATOM O O THR A 12 . 24.869 35.118 15.421 1.00 21.84 4 12 11 ATOM C CB THR A 12 . 26.911 33.346 17.018 1.00 20.51 4 12 12 ATOM O OG1 THR A 12 3 27.946 33.921 16.183 0.50 20.29 4 12 13 ATOM O OG1 THR A 12 4 27.769 32.142 17.103 0.50 20.59 4 12 14 ATOM C CG2 THR A 12 3 27.418 32.181 17.878 0.50 20.47 4 12 15 ATOM C CG2 THR A 12 4 26.489 33.778 18.426 0.50 20.00 4 12 16 ATOM N N ILE A 13 . 23.664 33.855 16.884 1.00 22.08 . 13 17 ATOM C CA ILE A 13 . 22.623 34.850 17.093 1.00 23.44 . 13 18 ATOM C C ILE A 13 . 22.657 35.113 18.610 1.00 25.77 . 13 19 ATOM O O ILE A 13 . 23.123 34.250 19.406 1.00 26.28 . 13 20 ATOM C CB ILE A 13 . 21.236 34.463 16.492 1.00 22.67 . 13 21 ATOM C CG1 ILE A 13 . 20.478 33.469 17.371 1.00 22.14 . 13 22 ATOM C CG2 ILE A 13 . 21.357 33.986 15.016 1.00 21.75 . 13 23 # - - - - data truncated for brevity - - - - HETATM C C1 APS C . 1 4.171 29.012 7.116 0.58 17.27 1 300 101 HETATM C C2 APS C . 1 4.949 27.758 6.793 0.58 16.95 1 300 102 HETATM O O3 APS C . 1 4.800 26.678 7.393 0.58 16.85 1 300 103 HETATM N N4 APS C . 1 5.930 27.841 5.869 0.58 16.43 1 300 104 # - - - - data truncated for brevity - - - - ; save_ save__atom_site.aniso_B[1][1] _item_description.description ; The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[1][1]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][1]_esd' associated_esd '_atom_site.aniso_U[1][1]' conversion_constant '_atom_site_anisotrop.U[1][1]' conversion_constant '_atom_site.aniso_U[1][1]' alternate_exclusive '_atom_site_anisotrop.B[1][1]' alternate_exclusive '_atom_site_anisotrop.U[1][1]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][1]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][1]. ; _item.name '_atom_site.aniso_B[1][1]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][1]' associated_value '_atom_site.aniso_U[1][1]_esd' conversion_constant '_atom_site_anisotrop.U[1][1]_esd' conversion_constant '_atom_site.aniso_U[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][1]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][2] _item_description.description ; The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[1][2]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][2]_esd' associated_esd '_atom_site.aniso_U[1][2]' conversion_constant '_atom_site_anisotrop.U[1][2]' conversion_constant '_atom_site.aniso_U[1][2]' alternate_exclusive '_atom_site_anisotrop.B[1][2]' alternate_exclusive '_atom_site_anisotrop.U[1][2]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][2]. ; _item.name '_atom_site.aniso_B[1][2]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][2]' associated_value '_atom_site.aniso_U[1][2]_esd' conversion_constant '_atom_site_anisotrop.U[1][2]_esd' conversion_constant '_atom_site.aniso_U[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][3] _item_description.description ; The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[1][3]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][3]_esd' associated_esd '_atom_site.aniso_U[1][3]' conversion_constant '_atom_site_anisotrop.U[1][3]' conversion_constant '_atom_site.aniso_U[1][3]' alternate_exclusive '_atom_site_anisotrop.B[1][3]' alternate_exclusive '_atom_site_anisotrop.U[1][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[1][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][3]. ; _item.name '_atom_site.aniso_B[1][3]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[1][3]' associated_value '_atom_site.aniso_U[1][3]_esd' conversion_constant '_atom_site_anisotrop.U[1][3]_esd' conversion_constant '_atom_site.aniso_U[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[2][2] _item_description.description ; The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[2][2]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][2]_esd' associated_esd '_atom_site.aniso_U[2][2]' conversion_constant '_atom_site_anisotrop.U[2][2]' conversion_constant '_atom_site.aniso_U[2][2]' alternate_exclusive '_atom_site_anisotrop.B[2][2]' alternate_exclusive '_atom_site_anisotrop.U[2][2]' alternate_exclusive _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[2][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][2]. ; _item.name '_atom_site.aniso_B[2][2]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][2]' associated_value '_atom_site.aniso_U[2][2]_esd' conversion_constant '_atom_site_anisotrop.U[2][2]_esd' conversion_constant '_atom_site.aniso_U[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[2][3] _item_description.description ; The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[2][3]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][3]_esd' associated_esd '_atom_site.aniso_U[2][3]' conversion_constant '_atom_site_anisotrop.U[2][3]' conversion_constant '_atom_site.aniso_U[2][3]' alternate_exclusive '_atom_site_anisotrop.B[2][3]' alternate_exclusive '_atom_site_anisotrop.U[2][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[2][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][3]. ; _item.name '_atom_site.aniso_B[2][3]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[2][3]' associated_value '_atom_site.aniso_U[2][3]_esd' conversion_constant '_atom_site_anisotrop.U[2][3]_esd' conversion_constant '_atom_site.aniso_U[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[3][3] _item_description.description ; The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.aniso_B[3][3]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[3][3]_esd' associated_esd '_atom_site.aniso_U[3][3]' conversion_constant '_atom_site_anisotrop.U[3][3]' conversion_constant '_atom_site.aniso_U[3][3]' alternate_exclusive '_atom_site_anisotrop.B[3][3]' alternate_exclusive '_atom_site_anisotrop.U[3][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_B[3][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[3][3]. ; _item.name '_atom_site.aniso_B[3][3]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_B[3][3]' associated_value '_atom_site.aniso_U[3][3]_esd' conversion_constant '_atom_site_anisotrop.U[3][3]_esd' conversion_constant '_atom_site.aniso_U[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[3][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.aniso_ratio _item_description.description ; Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. ; _item.name '_atom_site.aniso_ratio' _item.category_id atom_site _item.mandatory_code no _item_related.related_name '_atom_site_anisotrop.ratio' _item_related.function_code alternate_exclusive loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 _item_type.code float save_ save__atom_site.aniso_U[1][1] _item_description.description ; The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[1][1]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][1]_esd' associated_esd '_atom_site.aniso_B[1][1]' conversion_constant '_atom_site_anisotrop.B[1][1]' conversion_constant '_atom_site.aniso_B[1][1]' alternate_exclusive '_atom_site_anisotrop.B[1][1]' alternate_exclusive '_atom_site_anisotrop.U[1][1]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][1]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][1]. ; _item.name '_atom_site.aniso_U[1][1]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][1]' associated_value '_atom_site.aniso_B[1][1]_esd' conversion_constant '_atom_site_anisotrop.B[1][1]_esd' conversion_constant '_atom_site.aniso_B[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][1]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][1]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][2] _item_description.description ; The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[1][2]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][2]_esd' associated_esd '_atom_site.aniso_B[1][2]' conversion_constant '_atom_site_anisotrop.B[1][2]' conversion_constant '_atom_site.aniso_B[1][2]' alternate_exclusive '_atom_site_anisotrop.B[1][2]' alternate_exclusive '_atom_site_anisotrop.U[1][2]' alternate_exclusive _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][2]. ; _item.name '_atom_site.aniso_U[1][2]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][2]' associated_value '_atom_site.aniso_B[1][2]_esd' conversion_constant '_atom_site_anisotrop.B[1][2]_esd' conversion_constant '_atom_site.aniso_B[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][3] _item_description.description ; The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[1][3]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][3]_esd' associated_esd '_atom_site.aniso_B[1][3]' conversion_constant '_atom_site_anisotrop.B[1][3]' conversion_constant '_atom_site.aniso_B[1][3]' alternate_exclusive '_atom_site_anisotrop.B[1][3]' alternate_exclusive '_atom_site_anisotrop.U[1][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[1][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][3]. ; _item.name '_atom_site.aniso_U[1][3]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[1][3]' associated_value '_atom_site.aniso_B[1][3]_esd' conversion_constant '_atom_site_anisotrop.B[1][3]_esd' conversion_constant '_atom_site.aniso_B[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[1][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[1][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[2][2] _item_description.description ; The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[2][2]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][2]_esd' associated_esd '_atom_site.aniso_B[2][2]' conversion_constant '_atom_site_anisotrop.B[2][2]' conversion_constant '_atom_site.aniso_B[2][2]' alternate_exclusive '_atom_site_anisotrop.B[2][2]' alternate_exclusive '_atom_site_anisotrop.U[2][2]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[2][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][2]. ; _item.name '_atom_site.aniso_U[2][2]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][2]' associated_value '_atom_site.aniso_B[2][2]_esd' conversion_constant '_atom_site_anisotrop.B[2][2]_esd' conversion_constant '_atom_site.aniso_B[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][2]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][2]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[2][3] _item_description.description ; The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[2][3]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][3]_esd' associated_esd '_atom_site.aniso_B[2][3]' conversion_constant '_atom_site_anisotrop.B[2][3]' conversion_constant '_atom_site.aniso_B[2][3]' alternate_exclusive '_atom_site_anisotrop.B[2][3]' alternate_exclusive '_atom_site_anisotrop.U[2][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[2][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][3]. ; _item.name '_atom_site.aniso_U[2][3]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[2][3]' associated_value '_atom_site.aniso_B[2][3]_esd' conversion_constant '_atom_site_anisotrop.B[2][3]_esd' conversion_constant '_atom_site.aniso_B[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[2][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[2][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.aniso_U[3][3] _item_description.description ; The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; _item.name '_atom_site.aniso_U[3][3]' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[3][3]_esd' associated_esd '_atom_site.aniso_B[3][3]' conversion_constant '_atom_site_anisotrop.B[3][3]' conversion_constant '_atom_site.aniso_B[3][3]' alternate_exclusive '_atom_site_anisotrop.B[3][3]' alternate_exclusive '_atom_site_anisotrop.U[3][3]' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.aniso_U[3][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[3][3]. ; _item.name '_atom_site.aniso_U[3][3]_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.aniso_U[3][3]' associated_value '_atom_site.aniso_B[3][3]_esd' conversion_constant '_atom_site_anisotrop.B[3][3]_esd' conversion_constant '_atom_site.aniso_B[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.B[3][3]_esd' alternate_exclusive '_atom_site_anisotrop.U[3][3]_esd' alternate_exclusive _item_sub_category.id matrix _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.attached_hydrogens _item_description.description ; The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given. ; _item.name '_atom_site.attached_hydrogens' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_attached_hydrogens' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 0 loop_ _item_range.maximum _item_range.minimum 8 8 8 0 0 0 _item_type.code int loop_ _item_examples.case _item_examples.detail 2 'water oxygen' 1 'hydroxyl oxygen' 4 'ammonium nitrogen' save_ save__atom_site.auth_asym_id _item_description.description ; An alternative identifier for _atom_site.label_asym_id that may be provided by an author in order to match the identification used in the publication that describes the structure. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.auth_asym_id' atom_site yes '_geom_angle.atom_site_auth_asym_id_1' geom_angle no '_geom_angle.atom_site_auth_asym_id_2' geom_angle no '_geom_angle.atom_site_auth_asym_id_3' geom_angle no '_geom_bond.atom_site_auth_asym_id_1' geom_bond no '_geom_bond.atom_site_auth_asym_id_2' geom_bond no '_geom_contact.atom_site_auth_asym_id_1' geom_contact no '_geom_contact.atom_site_auth_asym_id_2' geom_contact no '_geom_hbond.atom_site_auth_asym_id_A' geom_hbond no '_geom_hbond.atom_site_auth_asym_id_D' geom_hbond no '_geom_hbond.atom_site_auth_asym_id_H' geom_hbond no '_geom_torsion.atom_site_auth_asym_id_1' geom_torsion no '_geom_torsion.atom_site_auth_asym_id_2' geom_torsion no '_geom_torsion.atom_site_auth_asym_id_3' geom_torsion no '_geom_torsion.atom_site_auth_asym_id_4' geom_torsion no '_struct_conf.beg_auth_asym_id' struct_conf no '_struct_conf.end_auth_asym_id' struct_conf no '_struct_conn.ptnr1_auth_asym_id' struct_conn no '_struct_conn.ptnr2_auth_asym_id' struct_conn no '_struct_mon_nucl.auth_asym_id' struct_mon_nucl no '_struct_mon_prot.auth_asym_id' struct_mon_prot no '_struct_mon_prot_cis.auth_asym_id' struct_mon_prot_cis no '_struct_ncs_dom_lim.beg_auth_asym_id' struct_ncs_dom_lim no '_struct_ncs_dom_lim.end_auth_asym_id' struct_ncs_dom_lim no '_struct_sheet_range.beg_auth_asym_id' struct_sheet_range no '_struct_sheet_range.end_auth_asym_id' struct_sheet_range no '_struct_site_gen.auth_asym_id' struct_site_gen no loop_ _item_linked.child_name _item_linked.parent_name '_geom_angle.atom_site_auth_asym_id_1' '_atom_site.auth_asym_id' '_geom_angle.atom_site_auth_asym_id_2' '_atom_site.auth_asym_id' '_geom_angle.atom_site_auth_asym_id_3' '_atom_site.auth_asym_id' '_geom_bond.atom_site_auth_asym_id_1' '_atom_site.auth_asym_id' '_geom_bond.atom_site_auth_asym_id_2' '_atom_site.auth_asym_id' '_geom_contact.atom_site_auth_asym_id_1' '_atom_site.auth_asym_id' '_geom_contact.atom_site_auth_asym_id_2' '_atom_site.auth_asym_id' '_geom_hbond.atom_site_auth_asym_id_A' '_atom_site.auth_asym_id' '_geom_hbond.atom_site_auth_asym_id_D' '_atom_site.auth_asym_id' '_geom_hbond.atom_site_auth_asym_id_H' '_atom_site.auth_asym_id' '_geom_torsion.atom_site_auth_asym_id_1' '_atom_site.auth_asym_id' '_geom_torsion.atom_site_auth_asym_id_2' '_atom_site.auth_asym_id' '_geom_torsion.atom_site_auth_asym_id_3' '_atom_site.auth_asym_id' '_geom_torsion.atom_site_auth_asym_id_4' '_atom_site.auth_asym_id' '_struct_conf.beg_auth_asym_id' '_atom_site.auth_asym_id' '_struct_conf.end_auth_asym_id' '_atom_site.auth_asym_id' '_struct_conn.ptnr1_auth_asym_id' '_atom_site.auth_asym_id' '_struct_conn.ptnr2_auth_asym_id' '_atom_site.auth_asym_id' '_struct_mon_nucl.auth_asym_id' '_atom_site.auth_asym_id' '_struct_mon_prot.auth_asym_id' '_atom_site.auth_asym_id' '_struct_mon_prot_cis.auth_asym_id' '_atom_site.auth_asym_id' '_struct_ncs_dom_lim.beg_auth_asym_id' '_atom_site.auth_asym_id' '_struct_ncs_dom_lim.end_auth_asym_id' '_atom_site.auth_asym_id' '_struct_sheet_range.beg_auth_asym_id' '_atom_site.auth_asym_id' '_struct_sheet_range.end_auth_asym_id' '_atom_site.auth_asym_id' '_struct_site_gen.auth_asym_id' '_atom_site.auth_asym_id' _item_sub_category.id mm_atom_site_auth_label _item_type.code code save_ save__atom_site.auth_atom_id _item_description.description ; An alternative identifier for _atom_site.label_atom_id that may be provided by an author in order to match the identification used in the publication that describes the structure. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.auth_atom_id' atom_site no '_geom_angle.atom_site_auth_atom_id_1' geom_angle no '_geom_angle.atom_site_auth_atom_id_2' geom_angle no '_geom_angle.atom_site_auth_atom_id_3' geom_angle no '_geom_bond.atom_site_auth_atom_id_1' geom_bond no '_geom_bond.atom_site_auth_atom_id_2' geom_bond no '_geom_contact.atom_site_auth_atom_id_1' geom_contact no '_geom_contact.atom_site_auth_atom_id_2' geom_contact no '_geom_hbond.atom_site_auth_atom_id_A' geom_hbond no '_geom_hbond.atom_site_auth_atom_id_D' geom_hbond no '_geom_hbond.atom_site_auth_atom_id_H' geom_hbond no '_geom_torsion.atom_site_auth_atom_id_1' geom_torsion no '_geom_torsion.atom_site_auth_atom_id_2' geom_torsion no '_geom_torsion.atom_site_auth_atom_id_3' geom_torsion no '_geom_torsion.atom_site_auth_atom_id_4' geom_torsion no '_struct_conn.ptnr1_auth_atom_id' struct_conn no '_struct_conn.ptnr2_auth_atom_id' struct_conn no '_struct_sheet_hbond.range_1_beg_auth_atom_id' struct_sheet_hbond no '_struct_sheet_hbond.range_1_end_auth_atom_id' struct_sheet_hbond no '_struct_sheet_hbond.range_2_beg_auth_atom_id' struct_sheet_hbond no '_struct_sheet_hbond.range_2_end_auth_atom_id' struct_sheet_hbond no '_struct_site_gen.auth_atom_id' struct_site_gen no loop_ _item_linked.child_name _item_linked.parent_name '_geom_angle.atom_site_auth_atom_id_1' '_atom_site.auth_atom_id' '_geom_angle.atom_site_auth_atom_id_2' '_atom_site.auth_atom_id' '_geom_angle.atom_site_auth_atom_id_3' '_atom_site.auth_atom_id' '_geom_bond.atom_site_auth_atom_id_1' '_atom_site.auth_atom_id' '_geom_bond.atom_site_auth_atom_id_2' '_atom_site.auth_atom_id' '_geom_contact.atom_site_auth_atom_id_1' '_atom_site.auth_atom_id' '_geom_contact.atom_site_auth_atom_id_2' '_atom_site.auth_atom_id' '_geom_hbond.atom_site_auth_atom_id_A' '_atom_site.auth_atom_id' '_geom_hbond.atom_site_auth_atom_id_D' '_atom_site.auth_atom_id' '_geom_hbond.atom_site_auth_atom_id_H' '_atom_site.auth_atom_id' '_geom_torsion.atom_site_auth_atom_id_1' '_atom_site.auth_atom_id' '_geom_torsion.atom_site_auth_atom_id_2' '_atom_site.auth_atom_id' '_geom_torsion.atom_site_auth_atom_id_3' '_atom_site.auth_atom_id' '_geom_torsion.atom_site_auth_atom_id_4' '_atom_site.auth_atom_id' '_struct_conn.ptnr1_auth_atom_id' '_atom_site.auth_atom_id' '_struct_conn.ptnr2_auth_atom_id' '_atom_site.auth_atom_id' '_struct_sheet_hbond.range_1_beg_auth_atom_id' '_atom_site.auth_atom_id' '_struct_sheet_hbond.range_1_end_auth_atom_id' '_atom_site.auth_atom_id' '_struct_sheet_hbond.range_2_beg_auth_atom_id' '_atom_site.auth_atom_id' '_struct_sheet_hbond.range_2_end_auth_atom_id' '_atom_site.auth_atom_id' '_struct_site_gen.auth_atom_id' '_atom_site.auth_atom_id' _item_sub_category.id mm_atom_site_auth_label _item_type.code atcode save_ save__atom_site.auth_comp_id _item_description.description ; An alternative identifier for _atom_site.label_comp_id that may be provided by an author in order to match the identification used in the publication that describes the structure. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.auth_comp_id' atom_site no '_geom_angle.atom_site_auth_comp_id_1' geom_angle no '_geom_angle.atom_site_auth_comp_id_2' geom_angle no '_geom_angle.atom_site_auth_comp_id_3' geom_angle no '_geom_bond.atom_site_auth_comp_id_1' geom_bond no '_geom_bond.atom_site_auth_comp_id_2' geom_bond no '_geom_contact.atom_site_auth_comp_id_1' geom_contact no '_geom_contact.atom_site_auth_comp_id_2' geom_contact no '_geom_hbond.atom_site_auth_comp_id_A' geom_hbond no '_geom_hbond.atom_site_auth_comp_id_D' geom_hbond no '_geom_hbond.atom_site_auth_comp_id_H' geom_hbond no '_geom_torsion.atom_site_auth_comp_id_1' geom_torsion no '_geom_torsion.atom_site_auth_comp_id_2' geom_torsion no '_geom_torsion.atom_site_auth_comp_id_3' geom_torsion no '_geom_torsion.atom_site_auth_comp_id_4' geom_torsion no '_struct_conf.beg_auth_comp_id' struct_conf no '_struct_conf.end_auth_comp_id' struct_conf no '_struct_conn.ptnr1_auth_comp_id' struct_conn no '_struct_conn.ptnr2_auth_comp_id' struct_conn no '_struct_mon_nucl.auth_comp_id' struct_mon_nucl no '_struct_mon_prot.auth_comp_id' struct_mon_prot no '_struct_mon_prot_cis.auth_comp_id' struct_mon_prot_cis no '_struct_ncs_dom_lim.beg_auth_comp_id' struct_ncs_dom_lim no '_struct_ncs_dom_lim.end_auth_comp_id' struct_ncs_dom_lim no '_struct_sheet_range.beg_auth_comp_id' struct_sheet_range no '_struct_sheet_range.end_auth_comp_id' struct_sheet_range no '_struct_site_gen.auth_comp_id' struct_site_gen no loop_ _item_linked.child_name _item_linked.parent_name '_geom_angle.atom_site_auth_comp_id_1' '_atom_site.auth_comp_id' '_geom_angle.atom_site_auth_comp_id_2' '_atom_site.auth_comp_id' '_geom_angle.atom_site_auth_comp_id_3' '_atom_site.auth_comp_id' '_geom_bond.atom_site_auth_comp_id_1' '_atom_site.auth_comp_id' '_geom_bond.atom_site_auth_comp_id_2' '_atom_site.auth_comp_id' '_geom_contact.atom_site_auth_comp_id_1' '_atom_site.auth_comp_id' '_geom_contact.atom_site_auth_comp_id_2' '_atom_site.auth_comp_id' '_geom_hbond.atom_site_auth_comp_id_A' '_atom_site.auth_comp_id' '_geom_hbond.atom_site_auth_comp_id_D' '_atom_site.auth_comp_id' '_geom_hbond.atom_site_auth_comp_id_H' '_atom_site.auth_comp_id' '_geom_torsion.atom_site_auth_comp_id_1' '_atom_site.auth_comp_id' '_geom_torsion.atom_site_auth_comp_id_2' '_atom_site.auth_comp_id' '_geom_torsion.atom_site_auth_comp_id_3' '_atom_site.auth_comp_id' '_geom_torsion.atom_site_auth_comp_id_4' '_atom_site.auth_comp_id' '_struct_conf.beg_auth_comp_id' '_atom_site.auth_comp_id' '_struct_conf.end_auth_comp_id' '_atom_site.auth_comp_id' '_struct_conn.ptnr1_auth_comp_id' '_atom_site.auth_comp_id' '_struct_conn.ptnr2_auth_comp_id' '_atom_site.auth_comp_id' '_struct_mon_nucl.auth_comp_id' '_atom_site.auth_comp_id' '_struct_mon_prot.auth_comp_id' '_atom_site.auth_comp_id' '_struct_mon_prot_cis.auth_comp_id' '_atom_site.auth_comp_id' '_struct_ncs_dom_lim.beg_auth_comp_id' '_atom_site.auth_comp_id' '_struct_ncs_dom_lim.end_auth_comp_id' '_atom_site.auth_comp_id' '_struct_sheet_range.beg_auth_comp_id' '_atom_site.auth_comp_id' '_struct_sheet_range.end_auth_comp_id' '_atom_site.auth_comp_id' '_struct_site_gen.auth_comp_id' '_atom_site.auth_comp_id' _item_sub_category.id mm_atom_site_auth_label _item_type.code code save_ save__atom_site.auth_seq_id _item_description.description ; An alternative identifier for _atom_site.label_seq_id that may be provided by an author in order to match the identification used in the publication that describes the structure. Note that this is not necessarily a number, that the values do not have to be positive, and that the value does not have to correspond to the value of _atom_site.label_seq_id. The value of _atom_site.label_seq_id is required to be a sequential list of positive integers. The author may assign values to _atom_site.auth_seq_id in any desired way. For instance, the values may be used to relate this structure to a numbering scheme in a homologous structure, including sequence gaps or insertion codes. Alternatively, a scheme may be used for a truncated polymer that maintains the numbering scheme of the full length polymer. In all cases, the scheme used here must match the scheme used in the publication that describes the structure. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.auth_seq_id' atom_site no '_geom_angle.atom_site_auth_seq_id_1' geom_angle no '_geom_angle.atom_site_auth_seq_id_2' geom_angle no '_geom_angle.atom_site_auth_seq_id_3' geom_angle no '_geom_bond.atom_site_auth_seq_id_1' geom_bond no '_geom_bond.atom_site_auth_seq_id_2' geom_bond no '_geom_contact.atom_site_auth_seq_id_1' geom_contact no '_geom_contact.atom_site_auth_seq_id_2' geom_contact no '_geom_hbond.atom_site_auth_seq_id_A' geom_hbond no '_geom_hbond.atom_site_auth_seq_id_D' geom_hbond no '_geom_hbond.atom_site_auth_seq_id_H' geom_hbond no '_geom_torsion.atom_site_auth_seq_id_1' geom_torsion no '_geom_torsion.atom_site_auth_seq_id_2' geom_torsion no '_geom_torsion.atom_site_auth_seq_id_3' geom_torsion no '_geom_torsion.atom_site_auth_seq_id_4' geom_torsion no '_struct_conf.beg_auth_seq_id' struct_conf no '_struct_conf.end_auth_seq_id' struct_conf no '_struct_conn.ptnr1_auth_seq_id' struct_conn no '_struct_conn.ptnr2_auth_seq_id' struct_conn no '_struct_mon_nucl.auth_seq_id' struct_mon_nucl no '_struct_mon_prot.auth_seq_id' struct_mon_prot no '_struct_mon_prot_cis.auth_seq_id' struct_mon_prot_cis no '_struct_ncs_dom_lim.beg_auth_seq_id' struct_ncs_dom_lim no '_struct_ncs_dom_lim.end_auth_seq_id' struct_ncs_dom_lim no '_struct_sheet_hbond.range_1_beg_auth_seq_id' struct_sheet_hbond no '_struct_sheet_hbond.range_1_end_auth_seq_id' struct_sheet_hbond no '_struct_sheet_hbond.range_2_beg_auth_seq_id' struct_sheet_hbond no '_struct_sheet_hbond.range_2_end_auth_seq_id' struct_sheet_hbond no '_struct_sheet_range.beg_auth_seq_id' struct_sheet_range no '_struct_sheet_range.end_auth_seq_id' struct_sheet_range no '_struct_site_gen.auth_seq_id' struct_site_gen no loop_ _item_linked.child_name _item_linked.parent_name '_geom_angle.atom_site_auth_seq_id_1' '_atom_site.auth_seq_id' '_geom_angle.atom_site_auth_seq_id_2' '_atom_site.auth_seq_id' '_geom_angle.atom_site_auth_seq_id_3' '_atom_site.auth_seq_id' '_geom_bond.atom_site_auth_seq_id_1' '_atom_site.auth_seq_id' '_geom_bond.atom_site_auth_seq_id_2' '_atom_site.auth_seq_id' '_geom_contact.atom_site_auth_seq_id_1' '_atom_site.auth_seq_id' '_geom_contact.atom_site_auth_seq_id_2' '_atom_site.auth_seq_id' '_geom_hbond.atom_site_auth_seq_id_A' '_atom_site.auth_seq_id' '_geom_hbond.atom_site_auth_seq_id_D' '_atom_site.auth_seq_id' '_geom_hbond.atom_site_auth_seq_id_H' '_atom_site.auth_seq_id' '_geom_torsion.atom_site_auth_seq_id_1' '_atom_site.auth_seq_id' '_geom_torsion.atom_site_auth_seq_id_2' '_atom_site.auth_seq_id' '_geom_torsion.atom_site_auth_seq_id_3' '_atom_site.auth_seq_id' '_geom_torsion.atom_site_auth_seq_id_4' '_atom_site.auth_seq_id' '_struct_conf.beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_conf.end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_conn.ptnr1_auth_seq_id' '_atom_site.auth_seq_id' '_struct_conn.ptnr2_auth_seq_id' '_atom_site.auth_seq_id' '_struct_mon_nucl.auth_seq_id' '_atom_site.auth_seq_id' '_struct_mon_prot.auth_seq_id' '_atom_site.auth_seq_id' '_struct_mon_prot_cis.auth_seq_id' '_atom_site.auth_seq_id' '_struct_ncs_dom_lim.beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_ncs_dom_lim.end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_hbond.range_1_beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_hbond.range_1_end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_hbond.range_2_beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_hbond.range_2_end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_range.beg_auth_seq_id' '_atom_site.auth_seq_id' '_struct_sheet_range.end_auth_seq_id' '_atom_site.auth_seq_id' '_struct_site_gen.auth_seq_id' '_atom_site.auth_seq_id' _item_sub_category.id mm_atom_site_auth_label _item_type.code code save_ save__atom_site.B_equiv_geom_mean _item_description.description ; Equivalent isotropic atomic displacement parameter, B~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B~eq~ = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalized B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.B_equiv_geom_mean' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_B_equiv_geom_mean' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.B_equiv_geom_mean_esd' associated_esd '_atom_site.U_equiv_geom_mean' conversion_constant _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.B_equiv_geom_mean_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.B_equiv_geom_mean. ; _item.name '_atom_site.B_equiv_geom_mean_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.B_equiv_geom_mean' associated_value '_atom_site.U_equiv_geom_mean' conversion_constant _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.B_iso_or_equiv _item_description.description ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B~eq~, calculated from the anisotropic displacement parameters. B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; _item.name '_atom_site.B_iso_or_equiv' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_B_iso_or_equiv' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ # _item_range.maximum # _item_range.minimum . 0.0 # 0.0 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.B_iso_or_equiv_esd' associated_esd '_atom_site.U_iso_or_equiv' conversion_constant _item_type.code float _item_type_conditions.code esd _item_units.code 8pi2_angstroms_squared save_ save__atom_site.B_iso_or_equiv_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.B_iso_or_equiv. ; _item.name '_atom_site.B_iso_or_equiv_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.B_iso_or_equiv' associated_value '_atom_site.U_iso_or_equiv_esd' conversion_constant _item_type.code float _item_units.code 8pi2_angstroms_squared save_ save__atom_site.calc_attached_atom _item_description.description ; The _atom_site.id of the atom site to which the 'geometry-calculated' atom site is attached. ; _item.name '_atom_site.calc_attached_atom' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_calc_attached_atom' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code code save_ save__atom_site.calc_flag _item_description.description ; A standard code to signal whether the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy values. The abbreviation 'c' may be used in place of 'calc'. ; _item.name '_atom_site.calc_flag' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_calc_flag' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value d _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail d 'determined from experimental measurements' calc 'calculated from molecular geometry' c 'abbreviation for "calc"' dum 'dummy site with meaningless coordinates' save_ save__atom_site.Cartn_x _item_description.description ; The x atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; _item.name '_atom_site.Cartn_x' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_Cartn_x' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.Cartn_y' '_atom_site.Cartn_z' _item_related.related_name '_atom_site.Cartn_x_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__atom_site.Cartn_x_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_x. ; _item.name '_atom_site.Cartn_x_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.Cartn_y_esd' '_atom_site.Cartn_z_esd' _item_related.related_name '_atom_site.Cartn_x' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__atom_site.Cartn_y _item_description.description ; The y atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; _item.name '_atom_site.Cartn_y' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_Cartn_y' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.Cartn_x' '_atom_site.Cartn_z' _item_related.related_name '_atom_site.Cartn_y_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__atom_site.Cartn_y_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_y. ; _item.name '_atom_site.Cartn_y_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.Cartn_x_esd' '_atom_site.Cartn_z_esd' _item_related.related_name '_atom_site.Cartn_y' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__atom_site.Cartn_z _item_description.description ; The z atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; _item.name '_atom_site.Cartn_z' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_Cartn_z' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.Cartn_x' '_atom_site.Cartn_y' _item_related.related_name '_atom_site.Cartn_z_esd' _item_related.function_code associated_esd _item_sub_category.id cartesian_coordinate _item_type.code float _item_type_conditions.code esd _item_units.code angstroms save_ save__atom_site.Cartn_z_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_z. ; _item.name '_atom_site.Cartn_z_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.Cartn_x_esd' '_atom_site.Cartn_y_esd' _item_related.related_name '_atom_site.Cartn_z' _item_related.function_code associated_value _item_sub_category.id cartesian_coordinate_esd _item_type.code float _item_units.code angstroms save_ save__atom_site.chemical_conn_number _item_description.description ; This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category. ; _item.name '_atom_site.chemical_conn_number' _item.mandatory_code no _item_aliases.alias_name '_atom_site_chemical_conn_number' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__atom_site.constraints _item_description.description ; A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_constraints. ; _item.name '_atom_site.constraints' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_constraints' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line _item_examples.case 'pop=1.0-pop(Zn3)' save_ save__atom_site.details _item_description.description ; A description of special aspects of this site. See also _atom_site.refinement_flags. ; _item.name '_atom_site.details' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_description' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'Ag/Si disordered' save_ save__atom_site.disorder_assembly _item_description.description ; A code which identifies a cluster of atoms that show long-range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. *** This data item would not in general be used in a macromolecular data block. *** ; _item.name '_atom_site.disorder_assembly' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_disorder_assembly' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code code save_ save__atom_site.disorder_group _item_description.description ; A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. '-1') is used to indicate sites disordered about a special position. *** This data item would not in general be used in a macromolecular data block. *** ; _item.name '_atom_site.disorder_group' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_disorder_group' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value . _item_type.code code save_ save__atom_site.footnote_id _item_description.description ; The value of _atom_site.footnote_id must match an ID specified by _atom_sites_footnote.id in the ATOM_SITES_FOOTNOTE list. ; _item.name '_atom_site.footnote_id' _item.mandatory_code no save_ save__atom_site.fract_x _item_description.description ; The x coordinate of the atom-site position specified as a fraction of _cell.length_a. ; _item.name '_atom_site.fract_x' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_fract_x' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.fract_y' '_atom_site.fract_z' _item_related.related_name '_atom_site.fract_x_esd' _item_related.function_code associated_esd _item_sub_category.id fractional_coordinate _item_type.code float _item_type_conditions.code esd save_ save__atom_site.fract_x_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.fract_x. ; _item.name '_atom_site.fract_x_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.fract_y_esd' '_atom_site.fract_z_esd' _item_related.related_name '_atom_site.fract_x' _item_related.function_code associated_value _item_sub_category.id fractional_coordinate_esd _item_type.code float save_ save__atom_site.fract_y _item_description.description ; The y coordinate of the atom-site position specified as a fraction of _cell.length_b. ; _item.name '_atom_site.fract_y' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_fract_y' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.fract_x' '_atom_site.fract_z' _item_related.related_name '_atom_site.fract_y_esd' _item_related.function_code associated_esd _item_sub_category.id fractional_coordinate _item_type.code float _item_type_conditions.code esd save_ save__atom_site.fract_y_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.fract_y. ; _item.name '_atom_site.fract_y_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.fract_x_esd' '_atom_site.fract_z_esd' _item_related.related_name '_atom_site.fract_y' _item_related.function_code associated_value _item_sub_category.id fractional_coordinate_esd _item_type.code float save_ save__atom_site.fract_z _item_description.description ; The z coordinate of the atom-site position specified as a fraction of _cell.length_c. ; _item.name '_atom_site.fract_z' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_fract_z' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_dependent.dependent_name '_atom_site.fract_x' '_atom_site.fract_y' _item_related.related_name '_atom_site.fract_z_esd' _item_related.function_code associated_esd _item_sub_category.id fractional_coordinate _item_type.code float _item_type_conditions.code esd save_ save__atom_site.fract_z_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.fract_z. ; _item.name '_atom_site.fract_z_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_dependent.dependent_name '_atom_site.fract_x_esd' '_atom_site.fract_y_esd' _item_related.related_name '_atom_site.fract_z' _item_related.function_code associated_value _item_sub_category.id fractional_coordinate_esd _item_type.code float save_ save__atom_site.group_PDB _item_description.description ; The group of atoms to which the atom site belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. ; _item.name '_atom_site.group_PDB' _item.category_id atom_site _item.mandatory_code no _item_type.code code loop_ _item_enumeration.value ATOM HETATM save_ save__atom_site.id _item_description.description ; The value of _atom_site.id must uniquely identify a record in the ATOM_SITE list. Note that this item need not be a number; it can be any unique identifier. This data item was introduced to provide compatibility between small-molecule and macromolecular CIFs. In a small-molecule CIF, _atom_site_label is the identifier for the atom. In a macromolecular CIF, the atom identifier is the aggregate of _atom_site.label_alt_id, _atom_site.label_asym_id, _atom_site.label_atom_id, _atom_site.label_comp_id and _atom_site.label_seq_id. For the two types of files to be compatible, a formal identifier for the category had to be introduced that was independent of the different modes of identifying the atoms. For compatibility with older CIFs, _atom_site_label is aliased to _atom_site.id. ; loop_ _item.name _item.category_id _item.mandatory_code '_atom_site.id' atom_site yes '_atom_site_anisotrop.id' atom_site_anisotrop yes '_geom_angle.atom_site_id_1' geom_angle yes '_geom_angle.atom_site_id_2' geom_angle yes '_geom_angle.atom_site_id_3' geom_angle yes '_geom_bond.atom_site_id_1' geom_bond yes '_geom_bond.atom_site_id_2' geom_bond yes '_geom_contact.atom_site_id_1' geom_contact yes '_geom_contact.atom_site_id_2' geom_contact yes '_geom_hbond.atom_site_id_A' geom_hbond yes '_geom_hbond.atom_site_id_D' geom_hbond yes '_geom_hbond.atom_site_id_H' geom_hbond yes '_geom_torsion.atom_site_id_1' geom_torsion yes '_geom_torsion.atom_site_id_2' geom_torsion yes '_geom_torsion.atom_site_id_3' geom_torsion yes '_geom_torsion.atom_site_id_4' geom_torsion yes _item_aliases.alias_name '_atom_site_label' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_linked.child_name _item_linked.parent_name '_atom_site_anisotrop.id' '_atom_site.id' '_geom_angle.atom_site_id_1' '_atom_site.id' '_geom_angle.atom_site_id_2' '_atom_site.id' '_geom_angle.atom_site_id_3' '_atom_site.id' '_geom_bond.atom_site_id_1' '_atom_site.id' '_geom_bond.atom_site_id_2' '_atom_site.id' '_geom_contact.atom_site_id_1' '_atom_site.id' '_geom_contact.atom_site_id_2' '_atom_site.id' '_geom_hbond.atom_site_id_A' '_atom_site.id' '_geom_hbond.atom_site_id_D' '_atom_site.id' '_geom_hbond.atom_site_id_H' '_atom_site.id' '_geom_torsion.atom_site_id_1' '_atom_site.id' '_geom_torsion.atom_site_id_2' '_atom_site.id' '_geom_torsion.atom_site_id_3' '_atom_site.id' '_geom_torsion.atom_site_id_4' '_atom_site.id' _item_type.code code loop_ _item_examples.case '5' 'C12' 'Ca3g28' 'Fe3+17' 'H*251' 'boron2a' 'C_a_phe_83_a_0' 'Zn_Zn_301_A_0' save_ save__atom_site.label_alt_id _item_description.description ; A component of the identifier for this atom site. For further details, see the definition of the ATOM_SITE_ALT category. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; _item.name '_atom_site.label_alt_id' _item.mandatory_code yes _item_sub_category.id mm_atom_site_label save_ save__atom_site.label_asym_id _item_description.description ; A component of the identifier for this atom site. For further details, see the definition of the STRUCT_ASYM category. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; _item.name '_atom_site.label_asym_id' _item.mandatory_code yes _item_sub_category.id mm_atom_site_label save_ save__atom_site.label_atom_id _item_description.description ; A component of the identifier for this atom site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; _item.name '_atom_site.label_atom_id' _item.mandatory_code yes _item_sub_category.id mm_atom_site_label save_ save__atom_site.label_comp_id _item_description.description ; A component of the identifier for this atom site. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; _item.name '_atom_site.label_comp_id' _item.mandatory_code yes _item_sub_category.id mm_atom_site_label save_ save__atom_site.label_entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; _item.name '_atom_site.label_entity_id' _item.mandatory_code yes save_ save__atom_site.label_seq_id _item_description.description ; This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; _item.name '_atom_site.label_seq_id' _item.mandatory_code yes save_ save__atom_site.occupancy _item_description.description ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. ; _item.name '_atom_site.occupancy' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_occupancy' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_default.value 1.0 # JDW 17-Apr-2003 - Unsupportable restriction. # loop_ # _item_range.maximum # _item_range.minimum 1.0 1.0 # 1.0 0.0 # 0.0 0.0 _item_related.related_name '_atom_site.occupancy_esd' _item_related.function_code associated_esd _item_type.code float _item_type_conditions.code esd save_ save__atom_site.occupancy_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.occupancy. ; _item.name '_atom_site.occupancy_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 _item_related.related_name '_atom_site.occupancy' _item_related.function_code associated_value _item_type.code float save_ #save__atom_site.refinement_flags # _item_description.description #; A concatenated series of single-letter codes which indicate the # refinement restraints or constraints applied to this site. #; # _item.name '_atom_site.refinement_flags' # _item.category_id atom_site # _item.mandatory_code no # _item_aliases.alias_name '_atom_site_refinement_flags' # _item_aliases.dictionary cif_core.dic # _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ # _item_enumeration.value # _item_enumeration.detail . # 'no refinement constraints' # S # 'special-position constraint on site' # G # 'rigid-group refinement of site' # R # 'riding atom site attached to non-riding atom' # D # 'distance or angle restraint on site' # T # 'thermal displacement constraints' # U # 'Uiso or Uij restraint (rigid bond)' # P # 'partial occupancy constraint' # save_ save__atom_site.restraints _item_description.description ; A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_restraints. ; _item.name '_atom_site.restraints' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_restraints' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code text _item_examples.case 'restrained to planar ring' save_ save__atom_site.symmetry_multiplicity _item_description.description ; The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography Vol. A (2002). ; _item.name '_atom_site.symmetry_multiplicity' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_symmetry_multiplicity' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 192 192 192 1 1 1 _item_type.code int save_ save__atom_site.thermal_displace_type _item_description.description ; A standard code used to describe the type of atomic displacement parameters used for the site. ; _item.name '_atom_site.thermal_displace_type' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_thermal_displace_type' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code ucode loop_ _item_enumeration.value _item_enumeration.detail Uani 'anisotropic Uij' Uiso 'isotropic U' Uovl 'overall U' Umpe 'multipole expansion U' Bani 'anisotropic Bij' Biso 'isotropic B' Bovl 'overall B' save_ save__atom_site.type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. ; _item.name '_atom_site.type_symbol' _item.mandatory_code yes _item_aliases.alias_name '_atom_site_type_symbol' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 save_ save__atom_site.U_equiv_geom_mean _item_description.description ; Equivalent isotropic atomic displacement parameter, U~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U~eq~ = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalized U^ij^ ; _item.name '_atom_site.U_equiv_geom_mean' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_U_equiv_geom_mean' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 10.0 10.0 10.0 0.0 0.0 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.U_equiv_geom_mean_esd' associated_esd '_atom_site.B_equiv_geom_mean' conversion_constant _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.U_equiv_geom_mean_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.U_equiv_geom_mean. ; _item.name '_atom_site.U_equiv_geom_mean_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.U_equiv_geom_mean' associated_value '_atom_site.B_equiv_geom_mean' conversion_constant _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.U_iso_or_equiv _item_description.description ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U~eq~, calculated from anisotropic atomic displacement parameters. U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; _item.name '_atom_site.U_iso_or_equiv' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_U_iso_or_equiv' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 loop_ _item_range.maximum _item_range.minimum 10.0 10.0 10.0 0.0 0.0 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.U_iso_or_equiv_esd' associated_esd '_atom_site.B_iso_or_equiv' conversion_constant _item_type.code float _item_type_conditions.code esd _item_units.code angstroms_squared save_ save__atom_site.U_iso_or_equiv_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.U_iso_or_equiv. ; _item.name '_atom_site.U_iso_or_equiv_esd' _item.category_id atom_site _item.mandatory_code no # _item_default.value 0.0 loop_ _item_related.related_name _item_related.function_code '_atom_site.U_iso_or_equiv' associated_value '_atom_site.B_iso_or_equiv_esd' conversion_constant _item_type.code float _item_units.code angstroms_squared save_ save__atom_site.Wyckoff_symbol _item_description.description ; The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography, Vol. A (2002). ; _item.name '_atom_site.Wyckoff_symbol' _item.category_id atom_site _item.mandatory_code no _item_aliases.alias_name '_atom_site_Wyckoff_symbol' _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 _item_type.code line save_ ######################### ## ATOM_SITE_ANISOTROP ## ######################### save_atom_site_anisotrop _category.description ; Data items in the ATOM_SITE_ANISOTROP category record details about anisotropic displacement parameters. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used. ; _category.id atom_site_anisotrop _category.mandatory_code no _category_key.name '_atom_site_anisotrop.id' loop_ _category_group.id 'inclusive_group' 'atom_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [Acta Cryst. (1985), B41, 255-262]. ; ; loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.U[3][3] 1 O 8642 4866 7299 -342 -258 -1427 2 C 5174 4871 6243 -1885 -2051 -1377 3 C 6202 5020 4395 -1130 -556 -632 4 O 4224 4700 5046 1105 -161 345 5 C 8684 4688 4171 -1850 -433 -292 6 O 11226 5255 3532 -341 2685 1328 7 C 10214 2428 5614 -2610 -1940 902 8 C 4590 3488 5827 751 -770 986 9 N 5014 4434 3447 -17 -1593 539 # ---- abbreviated ---- ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__atom_site_anisotrop.B[1][1] _item_description.description ; The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reci