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Category atom_type

Category 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.




Category Examples




Example 1:

    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




Example 2:

    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




Key Category Items

• _atom_type.symbol



Items in Category atom_type

Item Name	Mandatory Code
_atom_type.analytical_mass_percent	no
_atom_type.description	no
_atom_type.number_in_cell	no
_atom_type.oxidation_number	no
_atom_type.radius_bond	no
_atom_type.radius_contact	no
_atom_type.scat_Cromer_Mann_a1	no
_atom_type.scat_Cromer_Mann_a2	no
_atom_type.scat_Cromer_Mann_a3	no
_atom_type.scat_Cromer_Mann_a4	no
_atom_type.scat_Cromer_Mann_b1	no
_atom_type.scat_Cromer_Mann_b2	no
_atom_type.scat_Cromer_Mann_b3	no
_atom_type.scat_Cromer_Mann_b4	no
_atom_type.scat_Cromer_Mann_c	no
_atom_type.scat_dispersion_imag	no
_atom_type.scat_dispersion_real	no
_atom_type.scat_dispersion_source	no
_atom_type.scat_length_neutron	no
_atom_type.scat_source	no
_atom_type.scat_versus_stol_list	no
_atom_type.symbol	yes

 

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