File:Hexacyclinol-grafe-3d.png

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Description

3D structure of hexacyclinol, according to the structure proposed by Gräfe

Date

21 December 2010, 16:06 (UTC) (transferred to commons 08:49, 10 January 2011 (UTC))

Source

Own work built in Avogadro according to diagrams in PMID 12458771, then energy-minimized (see below for atomic-coordinate data)

Author

DMacks (talk)

Permission
(Reusing this file)

I, the copyright holder of this work, release this work into the public domain. This applies worldwide.
In some countries this may not be legally possible; if so:
I grant anyone the right to use this work for any purpose, without any conditions, unless such conditions are required by law.

Other versions

File:Hexacyclinol-grafe-oriented.png, File:Hexacyclinol-grafe.png

CML file

<molecule>
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  <atom id="a1" elementType="C" x3="-8.448345" y3="-0.699108" z3="-1.762623"/>
  <atom id="a2" elementType="C" x3="-8.264304" y3="-0.213001" z3="-0.326141"/>
  <atom id="a3" elementType="C" x3="-8.587984" y3="-1.411793" z3="0.606759"/>
  <atom id="a4" elementType="O" x3="-9.222764" y3="0.853142" z3="-0.058003"/>
  <atom id="a5" elementType="C" x3="-10.605089" y3="0.576924" z3="-0.220218"/>
  <atom id="a6" elementType="C" x3="-6.842880" y3="0.503606" z3="-0.022720"/>
  <atom id="a7" elementType="H" x3="-6.952566" y3="1.542287" z3="-0.363854"/>
  <atom id="a8" elementType="C" x3="-5.464249" y3="-0.037323" z3="-0.617817"/>
  <atom id="a9" elementType="C" x3="-3.972461" y3="0.196435" z3="-0.000399"/>
  <atom id="a10" elementType="C" x3="-3.625236" y3="1.632204" z3="0.301232"/>
  <atom id="a11" elementType="H" x3="-2.708431" y3="1.889791" z3="-0.249986"/>
  <atom id="a12" elementType="C" x3="-3.240647" y3="1.675543" z3="1.802763"/>
  <atom id="a13" elementType="H" x3="-2.308629" y3="2.261883" z3="1.832835"/>
  <atom id="a14" elementType="C" x3="-4.054836" y3="2.324955" z3="2.882378"/>
  <atom id="a15" elementType="H" x3="-3.485533" y3="3.098680" z3="3.389255"/>
  <atom id="a16" elementType="C" x3="-5.164160" y3="1.670059" z3="3.710401"/>
  <atom id="a17" elementType="H" x3="-5.320877" y3="2.050646" z3="4.713745"/>
  <atom id="a18" elementType="O" x3="-5.417331" y3="2.598636" z3="2.626467"/>
  <atom id="a19" elementType="C" x3="-2.809847" y3="0.219113" z3="2.091784"/>
  <atom id="a20" elementType="H" x3="-1.770260" y3="0.114441" z3="1.748290"/>
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  <atom id="a24" elementType="H" x3="-3.026317" y3="-1.532961" z3="0.899190"/>
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  <atom id="a26" elementType="H" x3="-5.034716" y3="-2.198994" z3="2.033978"/>
  <atom id="a27" elementType="C" x3="-5.890744" y3="-0.189033" z3="2.151399"/>
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  <atom id="a29" elementType="O" x3="-5.723118" y3="-0.506348" z3="4.485690"/>
  <atom id="a30" elementType="C" x3="-6.752284" y3="0.577980" z3="1.470250"/>
  <atom id="a31" elementType="C" x3="-5.145583" y3="0.622277" z3="-1.971874"/>
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  <atom id="a36" elementType="H" x3="-4.281923" y3="0.096186" z3="-2.405203"/>
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  <atom id="a38" elementType="O" x3="-4.665397" y3="2.378811" z3="-0.292743"/>
  <atom id="a39" elementType="C" x3="-5.432691" y3="-1.411543" z3="-0.007510"/>
  <atom id="a40" elementType="O" x3="-5.589318" y3="-2.461447" z3="-0.608789"/>
  <atom id="a41" elementType="H" x3="-8.560102" y3="0.141571" z3="-2.448281"/>
  <atom id="a42" elementType="H" x3="-7.644060" y3="-1.367566" z3="-2.074869"/>
  <atom id="a43" elementType="H" x3="-9.376140" y3="-1.273429" z3="-1.876047"/>
  <atom id="a44" elementType="H" x3="-8.744952" y3="-1.094683" z3="1.643265"/>
  <atom id="a45" elementType="H" x3="-9.524222" y3="-1.901537" z3="0.313003"/>
  <atom id="a46" elementType="H" x3="-7.823116" y3="-2.188675" z3="0.581088"/>
  <atom id="a47" elementType="H" x3="-10.941332" y3="-0.211200" z3="0.457171"/>
  <atom id="a48" elementType="H" x3="-11.157000" y3="1.486568" z3="0.034937"/>
  <atom id="a49" elementType="H" x3="-10.844372" y3="0.325395" z3="-1.255956"/>
  <atom id="a50" elementType="H" x3="-2.142918" y3="0.319833" z3="3.923810"/>
  <atom id="a51" elementType="H" x3="-7.367849" y3="1.338052" z3="1.950867"/>
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  <atom id="a56" elementType="H" x3="-7.101064" y3="1.808776" z3="-5.916755"/>
  <atom id="a57" elementType="H" x3="-7.492201" y3="0.196045" z3="-5.308582"/>
  <atom id="a58" elementType="H" x3="-8.556816" y3="1.552965" z3="-4.926658"/>
 </atomArray>
 <bondArray>
  <bond atomRefs2="a8 a39" order="1"/>
  <bond atomRefs2="a25 a39" order="1"/>
  <bond atomRefs2="a8 a31" order="1"/>
  <bond atomRefs2="a8 a9" order="1"/>
  <bond atomRefs2="a31 a37" order="1"/>
  <bond atomRefs2="a37 a38" order="1"/>
  <bond atomRefs2="a10 a38" order="1"/>
  <bond atomRefs2="a9 a10" order="1"/>
  <bond atomRefs2="a10 a12" order="1"/>
  <bond atomRefs2="a9 a23" order="1"/>
  <bond atomRefs2="a19 a23" order="1"/>
  <bond atomRefs2="a23 a25" order="1"/>
  <bond atomRefs2="a12 a19" order="1"/>
  <bond atomRefs2="a12 a14" order="1"/>
  <bond atomRefs2="a14 a16" order="1"/>
  <bond atomRefs2="a16 a28" order="1"/>
  <bond atomRefs2="a27 a28" order="1"/>
  <bond atomRefs2="a25 a27" order="1"/>
  <bond atomRefs2="a1 a2" order="1"/>
  <bond atomRefs2="a2 a6" order="1"/>
  <bond atomRefs2="a6 a8" order="1"/>
  <bond atomRefs2="a39 a40" order="2"/>
  <bond atomRefs2="a28 a29" order="2"/>
  <bond atomRefs2="a14 a18" order="1"/>
  <bond atomRefs2="a16 a17" order="1"/>
  <bond atomRefs2="a14 a15" order="1"/>
  <bond atomRefs2="a19 a21" order="1"/>
  <bond atomRefs2="a19 a20" order="1"/>
  <bond atomRefs2="a12 a13" order="1"/>
  <bond atomRefs2="a10 a11" order="1"/>
  <bond atomRefs2="a25 a26" order="1"/>
  <bond atomRefs2="a23 a24" order="1"/>
  <bond atomRefs2="a31 a36" order="1"/>
  <bond atomRefs2="a31 a32" order="1"/>
  <bond atomRefs2="a32 a33" order="2"/>
  <bond atomRefs2="a33 a35" order="1"/>
  <bond atomRefs2="a33 a34" order="1"/>
  <bond atomRefs2="a9 a22" order="1"/>
  <bond atomRefs2="a6 a30" order="1"/>
  <bond atomRefs2="a6 a7" order="1"/>
  <bond atomRefs2="a2 a4" order="1"/>
  <bond atomRefs2="a4 a5" order="1"/>
  <bond atomRefs2="a2 a3" order="1"/>
  <bond atomRefs2="a16 a18" order="1"/>
  <bond atomRefs2="a27 a30" order="2"/>
  <bond atomRefs2="a1 a41" order="1"/>
  <bond atomRefs2="a1 a42" order="1"/>
  <bond atomRefs2="a1 a43" order="1"/>
  <bond atomRefs2="a3 a44" order="1"/>
  <bond atomRefs2="a3 a45" order="1"/>
  <bond atomRefs2="a3 a46" order="1"/>
  <bond atomRefs2="a5 a47" order="1"/>
  <bond atomRefs2="a5 a48" order="1"/>
  <bond atomRefs2="a5 a49" order="1"/>
  <bond atomRefs2="a21 a50" order="1"/>
  <bond atomRefs2="a30 a51" order="1"/>
  <bond atomRefs2="a32 a52" order="1"/>
  <bond atomRefs2="a34 a53" order="1"/>
  <bond atomRefs2="a34 a54" order="1"/>
  <bond atomRefs2="a34 a55" order="1"/>
  <bond atomRefs2="a35 a56" order="1"/>
  <bond atomRefs2="a35 a57" order="1"/>
  <bond atomRefs2="a35 a58" order="1"/>
 </bondArray>
</molecule>

File history

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	Date/Time	Thumbnail	Dimensions	User	Comment
current	08:49, 10 January 2011		476 × 549 (74 KB)	DMacks	{{Information \|Description = 3D structure of hexacyclinol, according to the structure proposed by Gräfe \|Source = {{own}} built in Avogadro according to diagrams in PMID 12458771, then energy-

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File:Hexacyclinol-grafe-3d.png

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copyright license

released into the public domain by the copyright holder

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21 December 2010

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