Subject: Re:Dihedral using least squares

From: "[email-masked]" <[email-masked]>
Date: Wed, 18 Oct 1995 09:17:39 +1

Aidan Boyle wrote:

> Does anyone have a program or routine to fit a best plane to a 
group of
> atoms in order to calculate dihedral angles between two different
> groups of atoms eg dihedral angle between the phenyls in 
diphenylamine.

The program Mol2Mol can do exactly this: two planes must be 
selected by 3-3 atoms (e.g. two phenyl rings), and the program 
calculates the dihedral angle.

Tamas

---
MOL2MOL is an easy-to-use file conversion program for the chemist.
Mol2Mol automatically converts many of the widely used file formats 
in chemistry. Running under Windows, currently over twenty different
molecule file formats are supported.
It has a number of other features too:

     *  Graphical window to inspect the input molecule with standard
manipulations (translation, rotation, stereo modes etc.)
     *  Quick calculation of basic geometrical data (distances, 
angles, planes, pyramidality, proton-proton and proton-methyl centroid 
distances, distances from fitted planes)
     *  Simple correction of atom or bond types
     *  In the case of problems an ASCII editor for manual 
corrections of
input or output file
     *  Batch process for files of similar type
     *  Text window to follow the interactively the conversion process.

Cherwell Scientific Publ .Ltd
The Magdalen Centre, Oxford Science Park, Oxford, OX4 4GA
Tel: +44 (0)1865 784800	Fax: +44 (0)1865 784801
e-mail: [email-masked]
        [email-masked]
or w3:  http://www.cherwell.com/cherwell

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   Tamas E. Gunda, Ph.D.               phone: (+36-52) 316666 ext 2479
   Research Group of Antibiotics       fax  : (+36-52) 310936
   L. Kossuth University               e-mail: [email-masked]
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