Is it possible to display ferrocene by PDB file?
- From: Yubo Fan <yubofan(-(at)-)guomai.sh.cn>
- Organization: Department of Chemistry, Fudan University
- Subject: Is it possible to display ferrocene by PDB file?
- 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: yubofan(-(at)-)guomai.sh.cn
Organic Synthesis Lab yubofan(-(at)-)fudan.edu.cn
The Department of Chemistry
Fudan University Phone: 8621-65648139
No. 220 Handan Road Fax: 8621-65641740
Shanghai, 200433
P. R. China
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