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   DBLE

DBLE

DBLE a b c d

This command replaces an sp3 atom with an sp2 atom. The first number is the atom number of an sp3 carbon atom, which will be turned into an sp2 carbon atom. The second and third numbers (b and c) are the atom numbers of two hydrogens which will be deleted. The fourth number can be 0, to create a carbonyl, or 1 to create a methylene group.


Acca and Acca documentation: © 1996,1997 J M Goodman, Cambridge.
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department of chemistry University of Cambridge