Mercurial > repos > marcel > caddsuite_mac10_6
view CADDSuite-1.6/data/fragments/ACE.db @ 9:488032d372e1 draft
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author | marcel |
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date | Sat, 15 Dec 2012 13:16:40 -0500 |
parents | dbb480e39d95 |
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<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>