/usr/share/avogadro/fragments/aromatics/nitrobenzene.cml is in avogadro-data 1.0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 47 48 49 50 51 52 53 54 55 56 57 | <?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_nitrobenzene">
<formula concise=" C 6 H 5 N 1 O 2 "/>
<identifier convention="iupac:inchi" value="1/C6H6NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)"/>
<name convention="IUPAC">Nitrobenzene</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.853497" y3="1.712598" z3="0.000000"/>
<atom id="a2" elementType="C" x3="1.626041" y3="0.550551" z3="-0.000000"/>
<atom id="a3" elementType="C" x3="1.016046" y3="-0.701896" z3="-0.000000"/>
<atom id="a4" elementType="C" x3="-0.386610" y3="-0.775966" z3="0.000002"/>
<atom id="a5" elementType="C" x3="-1.171965" y3="0.388469" z3="-0.000000"/>
<atom id="a6" elementType="C" x3="-0.539338" y3="1.629780" z3="-0.000000"/>
<atom id="a7" elementType="N" x3="-1.049781" y3="-2.106342" z3="0.000001"/>
<atom id="a8" elementType="O" x3="-0.368587" y3="-3.096829" z3="-0.000001"/>
<atom id="a9" elementType="O" x3="-2.250803" y3="-2.158357" z3="-0.000001"/>
<atom id="a10" elementType="H" x3="1.344582" y3="2.698050" z3="0.000000"/>
<atom id="a11" elementType="H" x3="2.724754" y3="0.617987" z3="-0.000000"/>
<atom id="a12" elementType="H" x3="1.622642" y3="-1.623602" z3="-0.000000"/>
<atom id="a13" elementType="H" x3="-2.273088" y3="0.318195" z3="-0.000000"/>
<atom id="a14" elementType="H" x3="-1.147390" y3="2.547362" z3="-0.000000"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="2"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="2"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a5 a6" order="2"/>
<bond atomRefs2="a6 a1" order="1"/>
<bond atomRefs2="a4 a7" order="1"/>
<bond atomRefs2="a7 a8" order="2"/>
<bond atomRefs2="a7 a9" order="1"/>
<bond atomRefs2="a1 a10" order="1"/>
<bond atomRefs2="a2 a11" order="1"/>
<bond atomRefs2="a3 a12" order="1"/>
<bond atomRefs2="a5 a13" order="1"/>
<bond atomRefs2="a6 a14" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">123.1094</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">123.0320284</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">5</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">210</scalar>
</property>
</propertyList>
</molecule>
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