User 870ab5b546
10-08-2006 17:23:38
In Marvin 4.1, a 2D representation of cis-1,2-dimethylcyclohexane:
undergoes 3D cleaning to give trans-1,2-dimethylcyclohexane in the chair conformation:
Doing a 2D clean on the latter structure properly gives trans-1,2-dimethylcyclohexane.
| Code: |
| <?xml version="1.0" ?> <MDocument> <MChemicalStruct> <molecule molID="m1"> <atomArray> <atom id="a1" elementType="C" x2="0.6668395609140165" y2="-1.540000000000001" /> <atom id="a2" elementType="C" x2="2.000518682742054" y2="-0.7700000000000006" /> <atom id="a3" elementType="C" x2="2.000518682742054" y2="0.7699999999999995" /> <atom id="a4" elementType="C" x2="0.6668395609140185" y2="1.5399999999999998" /> <atom id="a5" elementType="C" x2="-0.6668395609140174" y2="0.7700000000000004" /> <atom id="a6" elementType="C" x2="-0.6668395609140183" y2="-0.7699999999999997" /> <atom id="a7" elementType="C" x2="-2.000518682742054" y2="-1.5399999999999991" /> <atom id="a8" elementType="C" x2="-2.000518682742053" y2="1.5400000000000003" /> </atomArray> <bondArray> <bond atomRefs2="a1 a2" order="1" /> <bond atomRefs2="a1 a6" order="1" /> <bond atomRefs2="a2 a3" order="1" /> <bond atomRefs2="a3 a4" order="1" /> <bond atomRefs2="a4 a5" order="1" /> <bond atomRefs2="a5 a6" order="1" /> <bond atomRefs2="a6 a7" order="1"> <bondStereo>W</bondStereo> </bond> <bond atomRefs2="a5 a8" order="1"> <bondStereo>W</bondStereo> </bond> </bondArray> </molecule> </MChemicalStruct> </MDocument> |
undergoes 3D cleaning to give trans-1,2-dimethylcyclohexane in the chair conformation:
| Code: |
| <?xml version="1.0" ?> <MDocument> <MChemicalStruct> <molecule molID="m1"> <atomArray atomID="a1 a2 a3 a4 a5 a6 a7 a8" elementType="C C C C C C C C" x3="-0.8668830957462961 -2.227325804954334 -2.019940573514501 -1.113238881143171 0.269651429457216 0.0759927097059335 1.4103353003930457 1.1381977030668278" y3="1.1996621083144026 0.8631180862488057 0.26011965071093934 -0.9940345008451343 -0.6911157817908828 -0.044642106106697256 0.3542960034021288 -1.981760605859527" z3="0.19553407150850866 0.855267094426796 2.2660373176509148 2.200290924748089 1.5371323464098423 0.11436376068009517 -0.5789123828228964 1.525288481134373" /> <bondArray> <bond atomRefs2="a1 a2" order="1" /> <bond atomRefs2="a1 a6" order="1" /> <bond atomRefs2="a2 a3" order="1" /> <bond atomRefs2="a3 a4" order="1" /> <bond atomRefs2="a4 a5" order="1" /> <bond atomRefs2="a5 a6" order="1" /> <bond atomRefs2="a6 a7" order="1" /> <bond atomRefs2="a5 a8" order="1" /> </bondArray> </molecule> </MChemicalStruct> </MDocument> |
Doing a 2D clean on the latter structure properly gives trans-1,2-dimethylcyclohexane.