Subject: Is it possible to display ferrocene by PDB file?

From: Yubo Fan <[email-masked]>
Date: Fri, 01 May 1998 08:59:29 +0800

Hi,

I have optimized the geometry of ferrocene by G94W and the Cartesian
coordinates of every atoms was given. Is it possible to use these datas
to write a PDB file of ferrocene manually? I think ferrocene is
organometallic compound with PI-d type bonds and it is quite different
with common organic molecules. Please give me some help. Below is the
Cartesian coordinates given by G94W.
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          6            .000000    1.226602    1.737849
    2          6          -1.166568     .379041    1.737849
    3          6           -.720979    -.992342    1.737849
    4          6            .720979    -.992342    1.737849
    5          6           1.166568     .379041    1.737849
    6          1            .000000    2.307452    1.730160
    7          1          -2.194517     .713042    1.730160
    8          1          -1.356286   -1.866768    1.730160
    9          1           1.356286   -1.866768    1.730160
   10          1           2.194517     .713042    1.730160
   11         26            .000000     .000000     .000000
   12          6            .000000   -1.226602   -1.737849
   13          6           1.166568    -.379041   -1.737849
   14          6            .720979     .992342   -1.737849
   15          6           -.720979     .992342   -1.737849
   16          6          -1.166568    -.379041   -1.737849
   17          1            .000000   -2.307452   -1.730160
   18          1           2.194517    -.713042   -1.730160
   19          1           1.356286    1.866768   -1.730160
   20          1          -1.356286    1.866768   -1.730160
   21          1          -2.194517    -.713042   -1.730160
 ----------------------------------------------------------

With best regards

Y. Fan

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Yubo Fan                         Email: [email-masked]
Organic Synthesis Lab                   [email-masked]
The Department of Chemistry
Fudan University                 Phone: 8621-65648139
No. 220 Handan Road              Fax:   8621-65641740
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