Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0.1/data/fragments/ACE.db @ 9:2cff9609f2c7
Uploaded
author | marcel |
---|---|
date | Tue, 15 Nov 2011 10:40:26 -0500 |
parents | |
children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0.1/data/fragments/ACE.db Tue Nov 15 10:40:26 2011 -0500 @@ -0,0 +1,47 @@ +<node>ACE + <node>Names + <node>ACE</node> + <node>acetic acid</node> + </node> + <node>Atoms + <node>C<value>C -0.710977 -1.12008 0.000774821</value></node> + <node>CH3<value>C 0.0997794 -2.40762 0.00202052</value></node> + <node>O<value>O -1.92224 -1.17518 0.00112378</value></node> + <node>1HH3<value>H -0.167239 -2.98461 0.880642</value></node> + <node>2HH3<value>H 1.1711 -2.24422 -0.00400307</value></node> + <node>3HH3<value>H -0.176322 -2.99236 -0.868617</value></node> + <node>OXT<value>O -0.0809243 0.0851695 -0.000720861</value></node> + </node> + <node>Bonds + <node>1<value>C CH3 s</value></node> + <node>2<value>C O d</value></node> + <node>3<value>C OXT 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>C-term + <value>C N-term s 1.33 0.5 + </value> + </node> + </node> + <node>Properties + </node> + <node>Variants + <node>ACE-N + <node>Delete + <node>OXT</node> + </node> + <node>Properties + <node>N_TERMINAL</node> + </node> + </node> + <node>ACE-M + <node>Properties + <node>C_TERMINAL</node> + <node>N_TERMINAL</node> + </node> + </node> + </node> +</node>