At import , the default behaviour is to use the "any" bond type for all bonds, 0 charge for each atom, no implicit Hydrogens.
Import options can be specified in the applet by writing "{ options }" after the file name.
| Codename | Explanation |
|---|---|
| f... | Bond length cut-off. Two atoms can be connected if they are closer than the sum of their covalent radii times the cut-off value. Default: "{f1.12}" |
| Z# | Set maximum number of connections for element Z. Example: "{f1.4,C4,H1}". This setting increases the cut-off value, but does not let Carbons to have more than 4 connections, and Hydrogens to have more than 1 connection. |
| b | Try to guess bond types, atom charges and implicit Hydrogens from atom distances and valence rules. Warning: This is an experimental feature. Since XYZ files do not contain bond information, these "guesses" can be different from the actual bond orders, especially in case of radicals, missing Hydrogen atoms and complexes.The user should check the calculated bonds after import. |
See also