User 870ab5b546
22-01-2007 03:44:12
2D minimization of the structure below gives a planar structure with wedge bonds. Repalce the O- with OLi or OMe, however, and the 2D minimization gives a structue without wedge bonds.
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| <?xml version="1.0" ?> <MDocument> <MChemicalStruct> <molecule molID="m1"> <atomArray atomID="a1 a2 a3 a4 a5 a6 a7 a8 a9 a10" elementType="C C C C C C C C O C" formalCharge="0 -1 0 0 0 0 0 0 -1 0" x3="-4.922242150557938 -2.1299467223438793 -5.008459720868835 -1.8805193092752361 -4.028569755382518 -3.5164414838597136 -2.9568472553376655 -3.6041735624004625 -6.425032639511089 -3.65383647971914" y3="-0.23605696468417392 2.3292501884808665 0.8933848673505551 0.8387502689508857 1.372044372208574 2.557834306038325 0.22825180730448658 -0.5674280977682766 0.7657427702800856 -1.8957413428975496" z3="-0.9514054564832866 -0.8788818461897283 0.10989425654703194 -0.0778602290090184 1.029014612015239 0.1825028883379991 0.843317141715328 -0.1630715672513961 0.2579775480583285 -0.3302068538293805" /> <bondArray> <bond atomRefs2="a1 a3" order="2"> <bondStereo convention="MDL" conventionValue="3" /> </bond> <bond atomRefs2="a4 a2" order="1" /> <bond atomRefs2="a3 a5" order="1" /> <bond atomRefs2="a4 a7" order="1" /> <bond atomRefs2="a5 a6" order="1" /> <bond atomRefs2="a5 a7" order="1" /> <bond atomRefs2="a7 a8" order="1" /> <bond atomRefs2="a6 a2" order="1" /> <bond atomRefs2="a8 a1" order="1" /> <bond atomRefs2="a8 a10" order="2"> <bondStereo>C</bondStereo> </bond> <bond atomRefs2="a3 a9" order="1" /> </bondArray> </molecule> </MChemicalStruct> </MDocument> |