Gastons Binaphthyl triple-twist

3D-Struktur

<jmol>

 <jmolApplet>
   <uploadedFileContents>Gastons-3er-Ring_SSS.xyz</uploadedFileContents>
   <script>
      set frank off;
      select none;
      select atomno=1;
      select atomno=2;
      set display SELECTED;
   </script>
 </jmolApplet>

</jmol> <jmol>

 <jmolApplet>
   <uploadedFileContents>Gastons-3er-Ring_SSS.log</uploadedFileContents>
   <script>
      set frank off;
      select none;
      select atomno=1;
      select atomno=2;
      set display SELECTED;
   </script>
 </jmolApplet>

</jmol>

Download

Datei:Gastons-3er-Ring SSS.xyz

Datei:Gastons-3er-Ring SSS.log

Datei:Gastons-3er-Ring SSS.txt

Anewwrithm Werte

$ anewwrithm 3er-Ring_SSS.log -r 3er-Ring_SSS.ring 
  Rsize          CANE  Lk[Pi]          Wr[Pi]          Tw[Pi]   mean(Tw)[deg]   RMSD(Tw)[deg]    max(Tw)[deg]
     12  000100010001       3         1.66011         1.33989         29.9116          28.727         79.4414