From yubofan@guomai.sh.cn Fri May 1 00:28:04 1998 Received: from guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id XAA24336; Thu, 30 Apr 1998 23:42:11 -0400 (EDT) Received: from guomai.sh.cn (email-35 [210.0.0.35]) by guomai.sh.cn (8.8.8/8.8.8) with ESMTP id IAA20092 for ; Fri, 1 May 1998 08:58:43 +0900 (CDT) Message-ID: <35491E70.9A376BC5@guomai.sh.cn> Date: Fri, 01 May 1998 08:59:29 +0800 From: Yubo Fan Reply-To: yubofan@guomai.sh.cn Organization: Department of Chemistry, Fudan University X-Mailer: Mozilla 4.04 [en] (Win95; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Is it possible to display ferrocene by PDB file? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 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 -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab yubofan@fudan.edu.cn The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China =============================================================