Macromolecular dictionary (mmCIF) version 2.0.09
Category ATOM_TYPE
Name:'atom_type'
Description:
Data items in the ATOM_TYPE category record details about the properties of the atoms that occupy the atom sites, such as the atomic scattering factors.Examples:
Example 1 - based on PDB entry 5HVP and laboratory records for the
structure corresponding to PDB entry 5HVP.
loop_
_atom_type.symbol
_atom_type.oxidation_number
_atom_type.scat_Cromer_Mann_a1
_atom_type.scat_Cromer_Mann_a2
_atom_type.scat_Cromer_Mann_a3
_atom_type.scat_Cromer_Mann_a4
_atom_type.scat_Cromer_Mann_b1
_atom_type.scat_Cromer_Mann_b2
_atom_type.scat_Cromer_Mann_b3
_atom_type.scat_Cromer_Mann_b4
_atom_type.scat_Cromer_Mann_c
C 0 2.31000 20.8439 1.02000 10.2075
1.58860 0.568700 0.865000 51.6512 0.21560
N 0 12.2126 0.005700 3.13220 9.89330
2.01250 28.9975 1.16630 0.582600 -11.529
O 0 3.04850 13.2771 2.28680 5.70110
1.54630 0.323900 0.867000 32.9089 0.250800
S 0 6.90530 1.46790 5.20340 22.2151
1.43790 0.253600 1.58630 56.1720 0.866900
CL -1 18.2915 0.006600 7.20840 1.17170
6.53370 19.5424 2.33860 60.4486 -16.378
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Example 2 - based on data set TOZ of Willis, Beckwith & Tozer
[Acta Cryst. (1991), C47, 2276-2277].
loop_
_atom_type.symbol
_atom_type.oxidation_number
_atom_type.number_in_cell
_atom_type.scat_dispersion_real
_atom_type.scat_dispersion_imag
_atom_type.scat_source
C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B
H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B
O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B
N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2B
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Category groups:
inclusive_group
atom_group
Category key:
_atom_type.symbol
Mandatory category: no
