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Marta Badrinas

Cartesian coordinates of sodium heptagluconate

I have used the Babel programm in order to convert the *.mol file from the ISIS Draw to the XYZ format. When I copy/paste this coordinates the programm don’t recognise them. Can you help me?

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    Baudilio Tejerina

    Hi Marta.

    I think you need to add the atomic number after the atomic symbol and before the Cartesian coordinates of each atom. Each atom in your XYZ file is defined by atomic_symbol X-coordinate Y-coordinate Z-coordinate

    For example, a carbon atom would be C 1.2345 2.3456 4.5678

    You need to rewrite it as follows: C 6.0 1.2345 2.3456 4.5678

    Then you can copy/past the coordinates in uvspec and it will work.

    Let me know otherwise.

    Regards, Baudilio

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