Accuracy
rep739sys005g14pt100ab
229 rep739sys005g14pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g14pt100ab
H=1.172+rep739sys005g14pt100a+rep739sys005g14pt100b HR=NCIA HWT=10
C -1.49805941 +0 0.00000000 +0 -1.60000000 +0
H -1.80851906 +1 0.01275883 +0 -2.64145716 +0
H -1.83572426 +0 0.89667970 +1 -1.09421550 +0
H -1.83493924 +0 -0.90925307 +0 -1.11612932 +0
N 0.00000000 +0 0.00000000 +0 -1.60000000 +0
O 0.55587982 +0 -1.08312142 +0 -1.62665747 +0
O 0.55598129 +0 1.08362254 +0 -1.60000000 +0
C 0.00000000 +0 0.00000000 +0 1.17992000 +0
C 1.32475009 +0 -0.00043227 +0 1.17992000 +0
H -0.56913694 +0 0.92022016 +0 1.17992000 +0
H -0.56873282 +0 -0.92037307 +0 1.18110169 +0
H 1.89348291 +0 0.91994080 +0 1.17873831 +0
H 1.89385938 +0 -0.91982083 +0 1.18047468 +0