Hi there! [I'm a SIESTA newbie and] I want to make a program for xyz -> Z-matrix conversion. I don't understand how the torsion angle for the third atom is defined.
Consider the second example from the manual 2 2 1 0 CC CCC 90.0 0 0 0 1. The torsion angle is defined by this order of atoms 3211* or other one? [3 ,2 and 1 are the third, the second and the first atom; 1* is the virtual (the notional) atom 1 above the first one] 2. What is the distance between the notional atom and atom 1; in some configuration this torsional angle could depend on distance. Thank you!
