# nAt nEla nElb nCore nRyd 8 12 12 0 0 # Znuc x y z C 0.00000000 0.00000000 0.80488833 N 0.00000000 2.19423463 -0.33580561 N 0.00000000 -2.19423463 -0.33580561 H 0.00000000 0.00000000 2.84436959 H 0.00000000 2.36978315 -2.23371976 H 0.00000000 -2.36978315 -2.23371976 H 0.00000000 3.79412648 0.69399206 H 0.00000000 -3.79412648 0.69399206