Data Item _chemical_formula.moiety


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Required in PDB entries
Used in currrent PDB entries

Item Description

Formula with each discrete bonded residue or ion shown as a separate moiety. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: (1) Moieties are separated by commas ','. (2) The order of elements within a moiety follows general rule (5) in the CHEMICAL_FORMULA category description. (3) Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. (4) Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties.
 C7 H4 Cl Hg N O3 S
 C12 H17 N4 O S 1+, C6 H2 N3 O7 1-
 C12 H16 N2 O6, 5(H2 O1)
 (Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)

Data Type

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Data type detail
text item types / multi-line text ...
Primitive data type code
Regular expression
[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*


Alias Item Name Dictionary Name Dictionary Version
_chemical_formula_moiety cif_core.dic 2.0.1