/usr/share/avogadro/fragments/amino_acids/L-allo-isoleucine.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 58 59 60 61 62 63 64 65 66 67 68 69 70 | <?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_2S_3R-2-amino-3-methylpentanoic_acid">
<formula concise=" C 6 H 13 N 1 O 2 "/>
<identifier convention="iupac:inchi" value="1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1"/>
<name convention="IUPAC">(2S,3R)-2-Amino-3-methylpentanoic acid</name>
<atomArray>
<atom id="a1" elementType="C" x3="2.370417" y3="0.203649" z3="-0.155982"/>
<atom id="a2" elementType="C" x3="1.123838" y3="-0.670875" z3="-0.099253"/>
<atom id="a3" elementType="C" x3="-0.135638" y3="0.225912" z3="-0.151284"/>
<atom id="a4" elementType="C" x3="-1.372543" y3="-0.600152" z3="-0.519803"/>
<atom id="a5" elementType="C" x3="-2.544898" y3="0.295766" z3="-0.857297"/>
<atom id="a6" elementType="O" x3="2.933058" y3="0.814592" z3="0.733895"/>
<atom id="a7" elementType="O" x3="2.919543" y3="0.322554" z3="-1.387538"/>
<atom id="a8" elementType="N" x3="1.235432" y3="-1.584700" z3="1.060983"/>
<atom id="a9" elementType="H" x3="1.111848" y3="-1.340005" z3="-0.999410"/>
<atom id="a10" elementType="H" x3="0.029091" y3="0.967992" z3="-0.972834"/>
<atom id="a11" elementType="C" x3="-0.386454" y3="0.995541" z3="1.134989"/>
<atom id="a12" elementType="H" x3="-1.644976" y3="-1.274444" z3="0.317114"/>
<atom id="a13" elementType="H" x3="-1.146991" y3="-1.263176" z3="-1.378853"/>
<atom id="a14" elementType="H" x3="-2.385951" y3="0.836395" z3="-1.799449"/>
<atom id="a15" elementType="H" x3="-2.695301" y3="1.051874" z3="-0.068013"/>
<atom id="a16" elementType="H" x3="-3.473989" y3="-0.277628" z3="-0.957916"/>
<atom id="a17" elementType="H" x3="3.694678" y3="0.874257" z3="-1.346598"/>
<atom id="a18" elementType="H" x3="0.392801" y3="-2.115651" z3="1.136548"/>
<atom id="a19" elementType="H" x3="1.377378" y3="-1.067626" z3="1.904343"/>
<atom id="a20" elementType="H" x3="-1.312958" y3="1.587120" z3="1.036419"/>
<atom id="a21" elementType="H" x3="0.435200" y3="1.684251" z3="1.368234"/>
<atom id="a22" elementType="H" x3="-0.523586" y3="0.334354" z3="2.001703"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a1 a6" order="2"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a2 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
<bond atomRefs2="a3 a11" order="1"/>
<bond atomRefs2="a4 a12" order="1"/>
<bond atomRefs2="a4 a13" order="1"/>
<bond atomRefs2="a5 a14" order="1"/>
<bond atomRefs2="a5 a15" order="1"/>
<bond atomRefs2="a5 a16" order="1"/>
<bond atomRefs2="a17 a7" order="1"/>
<bond atomRefs2="a8 a18" order="1"/>
<bond atomRefs2="a8 a19" order="1"/>
<bond atomRefs2="a11 a20" order="1"/>
<bond atomRefs2="a11 a21" order="1"/>
<bond atomRefs2="a11 a22" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">131.1729</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">131.0946287</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<!-- decomposition -->
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">290</scalar>
</property>
</propertyList>
</molecule>
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