Accuracy
rep739sys013g01pt100ab
336 rep739sys013g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys013g01pt100ab
H=2.539+rep739sys013g01pt100a+rep739sys013g01pt100b HR=NCIA HWT=10
N 0.80225149 +0 -0.54248917 +0 -1.27361613 +0
H 0.36825149 +1 -0.24948917 +0 -2.14061613 +0
H 0.84325149 +0 -1.55348917 +1 -1.28561613 +0
H 1.75525149 +0 -0.20348917 +0 -1.28561613 +0
C -0.39003209 +0 0.70118677 +0 3.27926231 +0
C -2.47967367 +0 1.28604521 +0 1.56060363 +0
H -1.14154852 +0 1.11665137 +0 3.94745256 +0
H -3.04564214 +0 1.37015276 +0 0.64152659 +0
H -2.97792002 +0 1.63914078 +0 2.45546848 +0
H 0.52058816 +0 1.29807325 +0 3.34815568 +0
H -0.13590331 +0 -0.30823486 +0 3.60786170 +0
P -0.95321516 +0 0.64457207 +0 1.51327885 +0