the plane of three atoms, with fixed distance; C: in
the plane of three atoms, with fixed angle and distance;
D: construction for amine groups
- (-NH:math:`_2` or -NH:math:`_3^+`),
+ (-NH\ :math:`_2` or -NH\ :math:`_3^+`),
see text for details.
The goal of defining hydrogen atoms as virtual sites is to remove all