Accuracy
rep739sys005g01pt100ab
216 rep739sys005g01pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g01pt100ab
H=2.395+rep739sys005g01pt100a+rep739sys005g01pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.39183153 +1 0.00000000 +0 -1.70000000 +0
C -2.08675184 +0 1.20467413 +1 -1.70000000 +0
C -1.39092696 +0 2.40857633 +0 -1.69952671 +0
C -0.00039876 +0 2.40881067 +0 -1.70002315 +0
C 0.69540888 +0 1.20393036 +0 -1.70043564 +0
H 0.54057620 +0 -0.93711701 +0 -1.70028690 +0
H -1.93176756 +0 -0.93704056 +0 -1.69974367 +0
H -3.16835042 +0 1.20397865 +0 -1.69898348 +0
H -1.93150316 +0 3.34569334 +0 -1.69923982 +0
H 0.54084060 +0 3.34561689 +0 -1.69978305 +0
H 1.77702542 +0 1.20264146 +0 -1.70042165 +0
N 0.00000000 +0 0.00000000 +0 1.26670000 +0
H 0.65784250 +0 -0.67369795 +0 1.63988670 +0
H -0.91143739 +0 -0.23275971 +0 1.63959516 +0
H 0.25413632 +0 0.90552046 +0 1.63915327 +0