freaked-out electron-flow arrows

User 870ab5b546

09-04-2011 21:56:57

Paste this structure into MarvinSketch:


<?xml version="1.0" ?>
<cml>
<MDocument>
<MChemicalStruct>
<molecule molID="m1">
<atomArray
atomID="a1 a2 a3 a4 a5 a6 a7 a8 a9 a10 a11 a12"
elementType="C C C N C C Br C C N C H"
formalCharge="0 0 0 -1 0 0 0 0 0 1 0 0"
x2="18.81355003448904 17.479880693440784 17.479880693440784 18.81355003448904 20.1472193755373 20.1472193755373 21.480898497365338 21.480898497365338 22.814577619193372 23.13763280913664 23.47450681731535 24.870131969903245"
y2="-7.190568953296931 -7.960585893855971 -9.500619774974052 -10.270636715533094 -9.500619774974052 -7.960585893855971 -10.270619774974051 -7.190585893855971 -7.960585893855971 -9.308086199031752 -11.040586237178726 -9.404336256252211"
/>
<bondArray>
<bond atomRefs2="a1 a2" order="1" />
<bond atomRefs2="a2 a3" order="2" />
<bond atomRefs2="a3 a4" order="1" />
<bond atomRefs2="a4 a5" order="1" />
<bond atomRefs2="a5 a6" order="1" />
<bond atomRefs2="a1 a6" order="2" />
<bond atomRefs2="a5 a7" order="1" />
<bond atomRefs2="a6 a8" order="1" />
<bond atomRefs2="a8 a9" order="1" />
<bond atomRefs2="a9 a10" order="1" />
<bond atomRefs2="a10 a11" order="1" />
<bond atomRefs2="a10 a12" order="1" />
<bond atomRefs2="a5 a10" order="1" />
</bondArray>
</molecule>
</MChemicalStruct>
<MRectangle id="o2" color="#ff0000" lineColor="#ff0000">
<MPoint x="16.654127394673786" y="-4.824732821331423" />
<MPoint x="26.664127623555622" y="-4.824732821331423" />
<MPoint x="26.664127623555622" y="-12.28410820280115" />
<MPoint x="16.654127394673786" y="-12.28410820280115" />
</MRectangle>
<MEFlow id="o3" arcAngle="-254.995522631729" headSkip="0.15"
headLength="0.5" headWidth="0.4" tailSkip="0.25">
<MEFlowBasePoint atomRef="m1.a4" />
<MAtomSetPoint atomRefs="m1.a4 m1.a5" />
</MEFlow>
<MEFlow id="o4" arcAngle="248.39738999999997" headSkip="0.25"
headLength="0.5" headWidth="0.4" tailSkip="0.15">
<MAtomSetPoint atomRefs="m1.a5 m1.a7" />
<MAtomSetPoint atomRefs="m1.a7" />
</MEFlow>
</MDocument>
</cml>

Turn on lone pairs, and mouse over and around the structure.  See how the electron-flow arrow that begins at the pyridine N atom rapidly oscillates between two positions.  This behavior is inconsequential but very annoying.

ChemAxon 0a9e2a55e1

13-04-2011 14:17:57

Dear Bob,


I have rewritten a big part of the electronflow code, and now the handling of charges, lone pairs, and radicals are much better, and I hope all the jumping eflow problems - along with other problems  - are fixed. I have tested this bug and it was wrong in the current version (5.4.1), but will be good in the 5.5.


Best Regards,


Peter