Data Item _chemical_formula.moiety
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General 
- Item name
- _chemical_formula.moiety
- Category name
- chemical_formula
- Attribute name
- moiety
- Required in PDB entries
- no
- Used in currrent PDB entries
- No
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.
Item Example1
C7 H4 Cl Hg N O3 S
Item Example2
C12 H17 N4 O S 1+, C6 H2 N3 O7 1-
Item Example3
C12 H16 N2 O6, 5(H2 O1)
Item Example4
(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)
Data Type 
- Data type code
- text
- Data type detail
- text item types / multi-line text ...
- Primitive data type code
- char
- Regular expression
- [][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
Aliases
| Alias Item Name | Dictionary Name | Dictionary Version |
|---|---|---|
| _chemical_formula_moiety | cif_core.dic | 2.0.1 |