User 870ab5b546
17-01-2007 02:38:16
In Marvin 4.1.5, it does not appear to be possible to draw a incipient bond to a shortcut group. For example, try to draw an incipient bond from one of the B-H bonds to the Bu3Sn group in the following structure:
As usual, the atom in the shortcut group that should be involved in the incipient bond is the attachment point.
Code: |
<?xml version="1.0" ?> <MDocument> <MChemicalStruct> <molecule molID="m1"> <atomArray atomID="a1 a2 a3 a4 a5 a6 a7" elementType="R I B H H H H" formalCharge="0 0 -1 0 0 0 0" sgroupRef="sg1 0 0 0 0 0 0" x2="-5.538343128610549 -4.379374961853027 -1.8768752217292786 -1.8768752217292786 -0.33687522172927853 -1.8768752217292786 -3.4168752217292786" y2="10.247152511157593 11.261249542236328 7.8924994468688965 9.432499446868896 7.8924994468688965 6.352499446868897 7.8924994468688965" /> <bondArray> <bond atomRefs2="a3 a4" order="1" /> <bond atomRefs2="a3 a5" order="1" /> <bond atomRefs2="a3 a6" order="1" /> <bond atomRefs2="a3 a7" order="1" /> <bond atomRefs2="a1 a2" order="1" /> </bondArray> <molecule id="sg1" role="SuperatomSgroup" title="SnBu3" leftName="Bu3Sn" molID="m2"> <atomArray atomID="a8 a9 a10 a11 a12 a13 a14 a15 a16 a17 a18 a19 a20" elementType="Sn C C C C C C C C C C C C" attachmentPoint="1 0 0 0 0 0 0 0 0 0 0 0 0" x2="-5.160480921818661 -8.24048092181866 -7.470480921818661 -5.930480921818661 -9.780480921818661 -5.930480921818662 -7.4704809218186625 -8.240480921818662 -9.780480921818661 -3.620480921818661 -2.8504809218186615 -1.3104809218186615 -0.5404809218186619" y2="9.695887002548817 12.363245246204889 11.029566124376853 11.029566124376853 12.363245246204889 8.362207880720781 8.362207880720781 7.028528758892747 7.028528758892747 9.695887002548817 11.029566124376853 11.029566124376853 12.363245246204889" /> <bondArray> <bond atomRefs2="a11 a8" order="1" /> <bond atomRefs2="a8 a13" order="1" /> <bond atomRefs2="a8 a17" order="1" /> <bond atomRefs2="a12 a9" order="1" /> <bond atomRefs2="a9 a10" order="1" /> <bond atomRefs2="a10 a11" order="1" /> <bond atomRefs2="a13 a14" order="1" /> <bond atomRefs2="a14 a15" order="1" /> <bond atomRefs2="a15 a16" order="1" /> <bond atomRefs2="a17 a18" order="1" /> <bond atomRefs2="a18 a19" order="1" /> <bond atomRefs2="a19 a20" order="1" /> </bondArray> </molecule> </molecule> </MChemicalStruct> <MEFlow id="o2" color="#000000" arcAngle="248.39738999999997" headSkip="0.25" headLength="0.5" headWidth="0.4" tailSkip="0.15"> <MAtomSetPoint atomRefs="m1.a1 m1.a2" /> <MAtomSetPoint atomRefs="m1.a2" /> </MEFlow> </MDocument> |
As usual, the atom in the shortcut group that should be involved in the incipient bond is the attachment point.