Accuracy
rep739sys005g02pt100ab
217 rep739sys005g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g02pt100ab
H=2.382+rep739sys005g02pt100a+rep739sys005g02pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.32475017 +1 0.00000000 +0 -1.70000000 +0
H 0.56943718 +0 0.92003440 +1 -1.70000000 +0
H 0.56843246 +0 -0.92055860 +0 -1.70118169 +0
H -1.89318263 +0 0.92055860 +0 -1.69881831 +0
H -1.89415942 +0 -0.91920280 +0 -1.70055468 +0
N 0.00000000 +0 0.00000000 +0 1.44457000 +0
H 0.91247109 +0 0.23242675 +0 1.81775670 +0
H -0.25457225 +0 -0.90558719 +0 1.81746516 +0
H -0.65681648 +0 0.67316022 +0 1.81702327 +0