Mercurial > repos > marcel > caddsuite_linux_x86_64
view CADDSuite-1.5/data/fragments/NME.db @ 15:ac342506cd4e draft
CADDSuite version 1.5
author | Marcel Schumann <schumann.marcel@gmail.com> |
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date | Tue, 24 Jul 2012 11:08:49 -0400 |
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<node>NME <node>Names <node>Methylamine</node> </node> <node>Atoms <node>N<value>N 0.724 0.000 -0.079</value></node> <node>CH3<value>C -0.742 0.000 0.011</value></node> <node>1H<value>H 1.046 0.810 0.431</value></node> <node>2H<value>H 1.046 -0.810 0.431</value></node> <node>1HH3<value>H -1.139 -0.861 -0.527</value></node> <node>2HH3<value>H -1.042 -0.056 1.057</value></node> <node>3HH3<value>H -1.133 0.917 -0.431</value></node> </node> <node>Bonds <node>1<value>N CH3 s</value></node> <node>2<value>N 1H s</value></node> <node>3<value>N 2H s</value></node> <node>4<value>CH3 1HH3 s</value></node> <node>5<value>CH3 2HH3 s</value></node> <node>6<value>CH3 3HH3 s</value></node> </node> <node>Connections <node>N-term<value>N C-term s 1.33 0.5</value></node> </node> <node>Properties </node> <node>Variants <node>NME-C <node>Delete <node>2H</node> </node> <node>Rename <node>1H<value>H</value></node> </node> <node>Properties <node>C_TERMINAL</node> </node> </node> <node>NME-M <node>Properties <node>C_TERMINAL</node> <node>N_TERMINAL</node> </node> </node> </node> </node>