PDBx/mmCIF
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Data Category atom_type

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General

Category name
atom_type
Required in PDB entries
no
Category group membership
atom_group
Used in current PDB entries
Yes, in about 100.0 % of entries

Category Relationship Diagrams

70
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70
View abbreviated category relationship diagram including only those categories used in current PDB entries.

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

2

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Category Example1

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    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   1.58860   1.02000   0.865000
             20.8439    0.568700 10.2075   51.6512      0.21560
      N   0  12.2126    3.13220   2.01250   1.166300
              0.005700  9.893300 28.9975    0.582600  -11.529
      O   0   3.04850   2.28680   1.54630   0.867000
             13.2771    5.70110   0.323900 32.9089      0.250800
      S   0   6.90530   5.20340   1.58630   1.43790
              1.46790  22.2151   56.1720    0.253600    0.866900
      CL -1  18.2915    7.20840   6.53370   2.33860
              0.006600  1.17170  19.5424   60.4486    -16.378

Category Example2

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    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 Data Items

Category Data Items

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