Gastons Binaphthyl triple-twist

3D-Struktur

<jmol>

 <jmolApplet>
   <size>600</size>
   <uploadedFileContents>Gastons-3er-Ring_SSS.xyz</uploadedFileContents>
   <script>

set frank off; color background white; select none; select selected tog (atomindex=0); select selected tog (atomindex=5); select selected tog (atomindex=15); select selected tog (atomindex=19); select selected tog (atomindex=67); select selected tog (atomindex=62); select selected tog (atomindex=50); select selected tog (atomindex=49); select selected tog (atomindex=37); select selected tog (atomindex=34); select selected tog (atomindex=26); select selected tog (atomindex=25); select selected tog (atomindex=71); select selected tog (atomindex=70); select selected tog (atomindex=69); select selected tog (atomindex=68); select selected tog (atomindex=41); select selected tog (atomindex=40); select selected tog (atomindex=39); select selected tog (atomindex=38); select selected tog (atomindex=23); select selected tog (atomindex=22); select selected tog (atomindex=21); select selected tog (atomindex=18); color red; select none; select selected tog (atomindex=0); select selected tog (atomindex=5); select selected tog (atomindex=15); select selected tog (atomindex=19); select selected tog (atomindex=67); select selected tog (atomindex=62); select selected tog (atomindex=50); select selected tog (atomindex=49); select selected tog (atomindex=37); select selected tog (atomindex=34); select selected tog (atomindex=26); select selected tog (atomindex=25); color blue; 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

Nur die blauen Atome werden als Ringatome definiert, die Atome der linearen roten Diethinyleinheiten werden bei der Berechnung von twist und writhe ignoriert.

$ anewwrithm 3er-Ring_SSS.log -r 3er-Ring_SSS.txt
  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