Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.5/data/bond_lengths/bond_lengths_mmff94.ini @ 7:bfab27640f5e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:13:59 -0400 |
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| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/bond_lengths/bond_lengths_mmff94.ini Tue Jul 24 11:13:59 2012 -0400 @@ -0,0 +1,1505 @@ +[BondLengths] +key:I key:deg_I key:J key:deg_J key:order value:r0 +@unit_r0=Angstrom +; +; +; I deg_I J deg_J order r0 + --- ------- --- ------- ------- --------- + C 1 C 1 1 1.508 + C 1 C 2 1 1.508 + C 1 C 3 1 1.508 + C 1 C 4 1 1.5086 + C 2 C 1 1 1.508 + C 2 C 2 1 1.5086 + C 2 C 3 1 1.5072 + C 2 C 4 1 1.5093 + C 3 C 1 1 1.508 + C 3 C 2 1 1.5072 + C 3 C 3 1 1.5066 + C 3 C 4 1 1.51 + C 4 C 1 1 1.5086 + C 4 C 2 1 1.5093 + C 4 C 3 1 1.51 + C 4 C 4 1 1.5121 + C 1 C 1 2 1.333 + C 1 C 2 2 1.333 + C 1 C 3 2 1.3333 + C 1 C 4 2 1.344 + C 2 C 1 2 1.333 + C 2 C 2 2 1.3333 + C 2 C 3 2 1.3341 + C 2 C 4 2 1.3453 + C 3 C 1 2 1.3333 + C 3 C 2 2 1.3341 + C 3 C 3 2 1.3358 + C 3 C 4 2 1.3477 + C 4 C 1 2 1.344 + C 4 C 2 2 1.3453 + C 4 C 3 2 1.3477 + C 4 C 4 2 1.3624 + C 1 C 1 3 1.192 + C 1 C 2 3 1.4529 + C 1 C 3 3 1.192 + C 1 C 4 3 1.1917 + C 2 C 1 3 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