Accuracy
rep739sys040g01pt100ab
590 rep739sys040g01pt100ab
(Previous)
(Back)
(Next)
Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys040g01pt100ab
H=1.672+rep739sys040g01pt100a+rep739sys040g01pt100b HR=NCIA HWT=10
C -1.79346815 +0 0.00000000 +0 -1.90000000 +0
Br 0.00000000 +1 0.00000000 +0 -1.90000000 +0
N -2.94549753 +0 0.00055378 +1 -1.90000000 +0
C 0.00000000 +0 0.00000000 +0 2.02892593 +0
O 0.00000000 +0 0.00000000 +0 0.82026800 +0
C 0.83335160 +0 0.98393569 +0 2.82464238 +0
C -0.83134298 +0 -0.98235274 +0 2.82630787 +0
H 1.55329351 +0 0.44618473 +0 3.44603160 +0
H -0.19497435 +0 -1.56173132 +0 3.49820103 +0
H 0.19928267 +0 1.55917457 +0 3.50218561 +0
H 1.36068243 +0 1.65511941 +0 2.15428977 +0
H -1.36257081 +0 -1.65309733 +0 2.15598504 +0
H -1.54778235 +0 -0.44723418 +0 3.45236837 +0