# nAt nEla nElb nCore nRyd
 3   8     8   0     0
# Znuc   x            y           z
H    1.18163475    0.00000000   -1.17386890
N   -0.44776863    0.00000000   -0.03589263
O    0.21099695    0.00000000    2.15462460