/usr/share/avogadro/fragments/nucleobases/adenine.cml is in avogadro-data 1.0.3-10.1.
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_7H-purin-6-amine">
<formula concise=" C 5 H 5 N 5 "/>
<identifier convention="iupac:inchi" value="1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)"/>
<name convention="IUPAC">7H-Purin-6-amine</name>
<atomArray>
<atom id="a1" elementType="N" x3="-2.237793" y3="0.007853" z3="0.018654"/>
<atom id="a2" elementType="C" x3="-0.966987" y3="0.600207" z3="0.020784"/>
<atom id="a3" elementType="C" x3="-0.031978" y3="-0.462656" z3="0.019023"/>
<atom id="a4" elementType="N" x3="-0.738749" y3="-1.680026" z3="0.008976"/>
<atom id="a5" elementType="C" x3="-2.046677" y3="-1.392418" z3="0.010363"/>
<atom id="a6" elementType="C" x3="1.345959" y3="-0.126889" z3="0.023689"/>
<atom id="a7" elementType="N" x3="1.685527" y3="1.193889" z3="0.000197"/>
<atom id="a8" elementType="C" x3="0.711882" y3="2.162495" z3="0.006024"/>
<atom id="a9" elementType="N" x3="-0.613349" y3="1.930976" z3="0.018228"/>
<atom id="a10" elementType="H" x3="1.054014" y3="3.205726" z3="-0.002411"/>
<atom id="a11" elementType="N" x3="2.375207" y3="-1.060380" z3="0.150625"/>
<atom id="a12" elementType="H" x3="-3.106008" y3="0.478731" z3="0.021940"/>
<atom id="a13" elementType="H" x3="-2.848276" y3="-2.136545" z3="0.006312"/>
<atom id="a14" elementType="H" x3="2.141337" y3="-1.970211" z3="-0.169820"/>
<atom id="a15" elementType="H" x3="3.275891" y3="-0.750752" z3="-0.132584"/>
</atomArray>
<bondArray>
<bond atomRefs2="a14 a11" order="1"/>
<bond atomRefs2="a15 a11" order="1"/>
<bond atomRefs2="a10 a8" order="1"/>
<bond atomRefs2="a13 a5" order="1"/>
<bond atomRefs2="a8 a7" order="1"/>
<bond atomRefs2="a8 a9" order="2"/>
<bond atomRefs2="a7 a6" order="2"/>
<bond atomRefs2="a5 a1" order="1"/>
<bond atomRefs2="a5 a4" order="2"/>
<bond atomRefs2="a1 a12" order="1"/>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a9 a2" order="1"/>
<bond atomRefs2="a4 a3" order="1"/>
<bond atomRefs2="a2 a3" order="2"/>
<bond atomRefs2="a3 a6" order="1"/>
<bond atomRefs2="a6 a11" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">135.1267</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">135.0544952</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar>
</property>
</propertyList>
</molecule>
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