/usr/share/avogadro/fragments/amino_acids/glycine.cml is in avogadro-data 1.0.3-1ubuntu4.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 | <?xml version="1.0" encoding="UTF-8"?>
<molecule xmlns="http://www.xml-cml.org/schema"
xmlns:cml="http://www.xml-cml.org/dict/cml"
xmlns:units="http://www.xml-cml.org/units/units"
xmlns:xsd="http://www.w3c.org/2001/XMLSchema"
xmlns:iupac="http://www.iupac.org"
id="CS_2-aminoacetic_acid">
<formula concise=" C 2 H 5 N 1 O 2 "/>
<identifier convention="iupac:inchi" value="1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)"/>
<name convention="IUPAC">2-Aminoacetic acid</name>
<atomArray>
<atom id="a1" elementType="H" x3="-0.106782" y3="-1.052076" z3="1.150920"/>
<atom id="a2" elementType="C" x3="0.087706" y3="-0.079764" z3="0.647708"/>
<atom id="a3" elementType="H" x3="-0.287033" y3="0.708247" z3="1.333080"/>
<atom id="a4" elementType="N" x3="1.518511" y3="0.191854" z3="0.395146"/>
<atom id="a5" elementType="H" x3="2.016814" y3="0.126583" z3="1.256809"/>
<atom id="a6" elementType="H" x3="1.888971" y3="-0.469326" z3="-0.254429"/>
<atom id="a7" elementType="C" x3="-0.677530" y3="-0.076701" z3="-0.657755"/>
<atom id="a8" elementType="O" x3="-0.445476" y3="-0.696766" z3="-1.679768"/>
<atom id="a9" elementType="O" x3="-1.785126" y3="0.699051" z3="-0.670522"/>
<atom id="a10" elementType="H" x3="-2.210053" y3="0.648898" z3="-1.521190"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a4" order="1"/>
<bond atomRefs2="a2 a7" order="1"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a4 a6" order="1"/>
<bond atomRefs2="a7 a8" order="2"/>
<bond atomRefs2="a7 a9" order="1"/>
<bond atomRefs2="a9 a10" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">75.0666</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">75.0320284</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<!-- decomposition -->
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">240</scalar>
</property>
</propertyList>
</molecule>
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