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Home ChemPack TRANSPEC Data Exchange Format Keywords /CTABG
See also: /CONTAB, Other keywords 

/CTABG

Key line: 
/CTABG,m+n,NAtom      (A7,1X,I4,1X,I4)
Data line: 
 
StrucName             m(1X,70A1,/) 
CTAB.AtNum,           n(1X,I3, 
CTAB.Weight,          1X,I3, 
CTAB.Attribute,       1X,I3, 
CTAB.Charge,          1X,I2, 
CTAB.XCoord,          1X,I5, 
CTAB.YCoord,          1X,I5, 
CTAB.ConnTo[1..8],    8(1X,I2), 
CTAB.TypConn[1..8]    8(1X,I1)) 
one line per atom !
Default: -

This format is obsolete and is described for reference purposes only. All programs which are still using this format should be adapted to use the keyword /CONTAB.

Last Update: 2023-Feb-06