Accuracy
rep739sys025g04pt100ab
487 rep739sys025g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys025g04pt100ab
H=1.718+rep739sys025g04pt100a+rep739sys025g04pt100b HR=NCIA HWT=10
C -1.39018488 +0 0.00000000 +0 -1.40000000 +0
F 0.00000000 +1 0.00000000 +0 -1.40000000 +0
H -1.73996569 +0 1.03111366 +1 -1.40000000 +0
H -1.74059223 +0 -0.51575960 +0 -2.29279994 +0
H -1.74029443 +0 -0.51513681 +0 -0.50638354 +0
C 0.00000000 +0 0.00000000 +0 2.38526593 +0
O 0.00000000 +0 0.00000000 +0 1.17660800 +0
C 0.83326895 +0 0.98400569 +0 3.18098238 +0
C -0.83126047 +0 -0.98242256 +0 3.18264787 +0
H 1.55325603 +0 0.44631520 +0 3.80237159 +0
H -0.19484317 +0 -1.56174769 +0 3.85454103 +0
H 0.19915170 +0 1.55919130 +0 3.85852561 +0
H 1.36054340 +0 1.65523369 +0 2.51062977 +0
H -1.36243195 +0 -1.65321177 +0 2.51232504 +0
H -1.54774478 +0 -0.44736418 +0 3.80870837 +0