Accuracy
rep739sys006g05pt100ab
240 rep739sys006g05pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys006g05pt100ab
H=2.340+rep739sys006g05pt100a+rep739sys006g05pt100b HR=NCIA HWT=10
N 0.90760737 +0 -0.90314390 +0 -0.95946858 +0
C 2.25360737 +1 -0.33014390 +0 -0.92246858 +0
H 0.54060737 +0 -0.90514390 +1 -1.90146858 +0
H 2.61560737 +0 -0.32914390 +0 0.10553142 +0
H 2.20960737 +0 0.70885610 +0 -1.24946858 +0
H 2.99660737 +0 -0.84714390 +0 -1.54146858 +0
H 0.91460737 +0 -1.86414390 +0 -0.64546858 +0
C -1.69201655 +0 1.68369548 +0 1.78869936 +0
H -2.29729417 +0 2.28474063 +0 2.42760446 +0
N -1.04247782 +0 1.03735108 +0 1.10204561 +0