Accuracy
rep739sys048g01pt100ab
639 rep739sys048g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys048g01pt100ab
H=2.414+rep739sys048g01pt100a+rep739sys048g01pt100b HR=NCIA HWT=10
C -1.99504636 +0 0.00000000 +0 -2.10000000 +0
I 0.00000000 +1 0.00000000 +0 -2.10000000 +0
N -3.14846968 +0 0.00080470 +1 -2.10000000 +0
N 0.00000000 +0 0.00000000 +0 0.99542000 +0
H 0.91245882 +0 0.23247493 +0 1.36860670 +0
H -0.25452444 +0 -0.90560064 +0 1.36831516 +0
H -0.65685202 +0 0.67312554 +0 1.36787327 +0