Molecule editor


Current structure. Rotate with left mouse button pressed; zoom with shift and left mouse button.
  1. Select monovalent atom with mouse button. Symbol and number appear in boxes below.
  2. From the drop down menu, select the group by which this atom is to be replaced.
    Replacing by XX(dummy) is equivalent to deleting an atom.
  3. Click Replace! to effect the replacement.
    Make sure there is sufficient room for large substituents. Consider doing a minimization in between before entering a series of groups.
Selected atom: Number
Element
Replace by:

Ready? Then

  Current Mopac input data
Try the keyword GEO-OK on the first line if a calculation fails. For amides, the keyword MMOK should be present.
After modifying the input data, by making manual changes and/or by changing the predefined settings for charge and orbital data, click the apply button below to update the structure and input file.
Overall charge
Orbital data
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jmoledit Version July 2007
h.borkent at cmbi.ru.nl