9 2.137 8.705 1 T 0.000e+00 0.00e+00 - 0 2756 2750 0
11 118.391 3.909 8.657 1 T 1.819e+05 0.00e+00 r 0 89 94 90 0
not available
.
In the 3D case the heteronucleus 2 has to be set to not available
.
ASP
GLU
GLY
TRP