/usr/share/avogadro/fragments/amino_acids/L-leucine.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 58 59 60 61 62 63 64 65 66 67 68 69 | <?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-2-amino-4-methylpentanoic_acid">
<formula concise=" C 6 H 13 N 1 O 2 "/>
<identifier convention="iupac:inchi" value="1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1"/>
<name convention="IUPAC">(2S)-2-Amino-4-methylpentanoic acid</name>
<atomArray>
<atom id="a1" elementType="H" x3="0.493339" y3="-1.563343" z3="-0.282235"/>
<atom id="a2" elementType="C" x3="0.672730" y3="-0.658582" z3="-0.930740"/>
<atom id="a3" elementType="N" x3="2.137973" y3="-0.434631" z3="-0.949700"/>
<atom id="a4" elementType="H" x3="2.455226" y3="-0.273309" z3="-0.016763"/>
<atom id="a5" elementType="H" x3="2.360652" y3="0.356664" z3="-1.517167"/>
<atom id="a6" elementType="C" x3="-0.155432" y3="0.506745" z3="-0.366073"/>
<atom id="a7" elementType="H" x3="0.190905" y3="1.471640" z3="-0.790475"/>
<atom id="a8" elementType="H" x3="-1.210653" y3="0.401710" z3="-0.690392"/>
<atom id="a9" elementType="C" x3="-0.107865" y3="0.562926" z3="1.162686"/>
<atom id="a10" elementType="H" x3="0.960380" y3="0.609655" z3="1.490384"/>
<atom id="a11" elementType="C" x3="-0.742860" y3="-0.678501" z3="1.768815"/>
<atom id="a12" elementType="H" x3="-0.593590" y3="-0.716471" z3="2.854860"/>
<atom id="a13" elementType="H" x3="-0.302426" y3="-1.591167" z3="1.333112"/>
<atom id="a14" elementType="H" x3="-1.824294" y3="-0.714679" z3="1.581672"/>
<atom id="a15" elementType="C" x3="-0.811863" y3="1.815248" z3="1.658403"/>
<atom id="a16" elementType="H" x3="-0.788408" y3="1.874113" z3="2.754313"/>
<atom id="a17" elementType="H" x3="-1.866299" y3="1.835678" z3="1.351050"/>
<atom id="a18" elementType="H" x3="-0.337897" y3="2.725333" z3="1.267924"/>
<atom id="a19" elementType="C" x3="0.221900" y3="-0.940212" z3="-2.357607"/>
<atom id="a20" elementType="O" x3="0.358337" y3="-0.256410" z3="-3.355407"/>
<atom id="a21" elementType="O" x3="-0.435594" y3="-2.110180" z3="-2.525820"/>
<atom id="a22" elementType="H" x3="-0.674260" y3="-2.222225" z3="-3.440840"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a6" order="1"/>
<bond atomRefs2="a2 a19" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a3 a5" order="1"/>
<bond atomRefs2="a6 a7" order="1"/>
<bond atomRefs2="a6 a8" order="1"/>
<bond atomRefs2="a6 a9" order="1"/>
<bond atomRefs2="a9 a10" order="1"/>
<bond atomRefs2="a9 a11" order="1"/>
<bond atomRefs2="a9 a15" order="1"/>
<bond atomRefs2="a11 a12" order="1"/>
<bond atomRefs2="a11 a13" order="1"/>
<bond atomRefs2="a11 a14" order="1"/>
<bond atomRefs2="a15 a16" order="1"/>
<bond atomRefs2="a15 a17" order="1"/>
<bond atomRefs2="a15 a18" order="1"/>
<bond atomRefs2="a19 a20" order="2"/>
<bond atomRefs2="a19 a21" order="1"/>
<bond atomRefs2="a21 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">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">> 300</scalar>
</property>
</propertyList>
</molecule>
|