Mercurial > repos > marcel > caddsuite_linux_x86_64

view CADDSuite-1.5/data/fragments/NME.db @ 15:ac342506cd4e draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
parents
children
line wrap: on
line source

<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>