/usr/share/avogadro/fragments/aromatics/phenol.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 | <?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_phenol">
<formula concise=" C 6 H 6 O 1 "/>
<identifier convention="iupac:inchi" value="1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H"/>
<name convention="IUPAC">Phenol</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.517843" y3="0.166760" z3="2.079463"/>
<atom id="a2" elementType="C" x3="0.961438" y3="0.092566" z3="1.139383"/>
<atom id="a3" elementType="C" x3="1.646012" y3="0.009863" z3="-0.067881"/>
<atom id="a4" elementType="H" x3="2.740440" y3="0.019066" z3="-0.077279"/>
<atom id="a5" elementType="C" x3="0.942010" y3="-0.084670" z3="-1.265515"/>
<atom id="a6" elementType="H" x3="1.485966" y3="-0.149518" z3="-2.213681"/>
<atom id="a7" elementType="C" x3="-0.446157" y3="-0.097501" z3="-1.268823"/>
<atom id="a8" elementType="H" x3="-1.002131" y3="-0.171842" z3="-2.209992"/>
<atom id="a9" elementType="C" x3="-1.128323" y3="-0.013647" z3="-0.046703"/>
<atom id="a10" elementType="C" x3="-0.428240" y3="0.081814" z3="1.163120"/>
<atom id="a11" elementType="H" x3="-0.960821" y3="0.147455" z3="2.118568"/>
<atom id="a12" elementType="O" x3="-2.494912" y3="-0.031258" z3="-0.117625"/>
<atom id="a13" elementType="H" x3="-2.833124" y3="0.030910" z3="0.766965"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="2"/>
<bond atomRefs2="a2 a10" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a3 a5" order="1"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a5 a7" order="2"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a7 a9" order="1"/>
<bond atomRefs2="a9 a10" order="2"/>
<bond atomRefs2="a9 a12" order="1"/>
<bond atomRefs2="a10 a11" order="1"/>
<bond atomRefs2="a12 a13" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">94.1112</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">94.0418648</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">41</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">182</scalar>
</property>
</propertyList>
</molecule>
|