Accuracy
rep739sys047g04pt100ab
634 rep739sys047g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys047g04pt100ab
H=2.070+rep739sys047g04pt100a+rep739sys047g04pt100b HR=NCIA HWT=10
C -1.70000000 +0 0.00000000 +0 0.00000000 +0
H -2.78776514 +1 0.00000000 +0 0.00000000 +0
H -1.33764972 +0 1.02618677 +1 0.00000000 +0
H -1.33676902 +0 -0.51227405 +0 0.88724718 +0
H -1.33735462 +0 -0.51197956 +0 -0.88867894 +0
C 1.56494550 +0 1.60249994 +0 -1.18725531 +0
I 1.56410525 +0 -0.00052937 +0 0.00039207 +0
N 1.56543129 +0 2.52976014 +0 -1.87323948 +0