/usr/share/avogadro/fragments/amino_acids/L-isoleucine.cml is in avogadro-data 1.0.3-1ubuntu4.
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_3S-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+/m1/s1"/>
<name convention="IUPAC">(2S,3S)-2-Amino-3-methylpentanoic acid</name>
<atomArray>
<atom id="a1" elementType="C" x3="2.314696" y3="0.158482" z3="0.383651"/>
<atom id="a2" elementType="C" x3="1.050701" y3="-0.671471" z3="0.194336"/>
<atom id="a3" elementType="C" x3="-0.176745" y3="0.255361" z3="0.015904"/>
<atom id="a4" elementType="C" x3="-1.447312" y3="-0.578347" z3="-0.184431"/>
<atom id="a5" elementType="C" x3="-2.701208" y3="0.221028" z3="0.090244"/>
<atom id="a6" elementType="O" x3="2.606617" y3="0.909949" z3="1.296618"/>
<atom id="a7" elementType="O" x3="3.235604" y3="0.033175" z3="-0.598399"/>
<atom id="a8" elementType="N" x3="0.951510" y3="-1.600905" z3="1.348146"/>
<atom id="a9" elementType="H" x3="1.150252" y3="-1.315361" z3="-0.717041"/>
<atom id="a10" elementType="C" x3="0.028165" y3="1.185824" z3="-1.169001"/>
<atom id="a11" elementType="H" x3="-1.428138" y3="-1.470177" z3="0.481320"/>
<atom id="a12" elementType="H" x3="-1.471153" y3="-0.983503" z3="-1.216041"/>
<atom id="a13" elementType="H" x3="-2.774285" y3="1.100268" z3="-0.565235"/>
<atom id="a14" elementType="H" x3="-2.734190" y3="0.583892" z3="1.126367"/>
<atom id="a15" elementType="H" x3="-3.600819" y3="-0.385701" z3="-0.073998"/>
<atom id="a16" elementType="H" x3="4.001651" y3="0.562159" z3="-0.397794"/>
<atom id="a17" elementType="H" x3="0.077164" y3="-2.088167" z3="1.279745"/>
<atom id="a18" elementType="H" x3="0.976112" y3="-1.092681" z3="2.207822"/>
<atom id="a19" elementType="H" x3="-0.294627" y3="0.874654" z3="0.940861"/>
<atom id="a20" elementType="H" x3="-0.854633" y3="1.821002" z3="-1.326694"/>
<atom id="a21" elementType="H" x3="0.202719" y3="0.628720" z3="-2.099783"/>
<atom id="a22" elementType="H" x3="0.887917" y3="1.851801" z3="-1.016596"/>
</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="a4 a11" order="1"/>
<bond atomRefs2="a4 a12" order="1"/>
<bond atomRefs2="a5 a13" order="1"/>
<bond atomRefs2="a5 a14" order="1"/>
<bond atomRefs2="a5 a15" order="1"/>
<bond atomRefs2="a16 a7" order="1"/>
<bond atomRefs2="a8 a17" order="1"/>
<bond atomRefs2="a8 a18" order="1"/>
<bond atomRefs2="a3 a19" order="1"/>
<bond atomRefs2="a10 a20" order="1"/>
<bond atomRefs2="a10 a21" order="1"/>
<bond atomRefs2="a10 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">291</scalar>
</property>
</propertyList>
</molecule>
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