Gastons Binaphthyl triple-twist: Unterschied zwischen den Versionen

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     <script>
     <script>
set frank off;
set frank off;
color background white;
select none;
select none;
select selected tog (atomindex=0);
select selected tog (atomindex=0);
Zeile 19: Zeile 20:
select selected tog (atomindex=26);
select selected tog (atomindex=26);
select selected tog (atomindex=25);
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;
set display SELECTED;
     </script>
     </script>
Zeile 32: Zeile 60:


==Anewwrithm Werte==
==Anewwrithm Werte==
unter Anrechnung der Diethinyleinheiten als eine einzelne lange Bindung
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.ring
  $ 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]
   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
       12  000100010001      3        1.66011        1.33989        29.9116          28.727        79.4414

Aktuelle Version vom 11. Juni 2010, 12:38 Uhr

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
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