Accuracy
rep739sys048g04pt100ab
642 rep739sys048g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys048g04pt100ab
H=2.374+rep739sys048g04pt100a+rep739sys048g04pt100b HR=NCIA HWT=10
C -2.15572285 +0 0.00000000 +0 -2.10000000 +0
I 0.00000000 +1 0.00000000 +0 -2.10000000 +0
H -2.47911693 +0 1.03349130 +1 -2.10000000 +0
H -2.47994031 +0 -0.51585728 +0 -2.99503257 +0
H -2.47988418 +0 -0.51634673 +0 -1.20631410 +0
N 0.00000000 +0 0.00000000 +0 1.32361000 +0
H 0.91245364 +0 0.23249526 +0 1.69679670 +0
H -0.25450426 +0 -0.90560631 +0 1.69650516 +0
H -0.65686702 +0 0.67311090 +0 1.69606327 +0