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ID: Supplier:Focus Synthesis LLC. SMILES:C1(CC1)CNC1CCC1.Cl FORMULA: C8H16ClN
MASS: 161.6723
EXACT MASS: 161.0971272
INTERATOMIC DISTANCES
C 1 C 2 C 3 N 4 C 5 Cl 6
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C 1 0.0000
C 2 0.8272 0.0000
C 3 0.8250 0.8311 0.0000
N 4 1.3130 1.7941 2.1335 0.0000
C 5 0.8232 1.5916 1.5930 0.8277 0.0000
Cl 6 1.4536 0.6989 1.4967 2.0526 2.1036 0.0000
C 7 1.9225 2.5518 2.7339 0.8252 1.1625 2.8711
C 8 3.0489 3.7109 3.8379 1.9683 2.2450 4.0209
C 9 2.6778 3.2137 3.5010 1.4202 1.9662 3.4129
C 10 2.4179 3.1600 3.1587 1.5985 1.5948 3.5773
H 11 1.0145 0.7886 1.5092 1.2338 1.4122 0.8207
C 7 C 8 C 9 C 10 H 11
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C 7 0.0000
C 8 1.1609 0.0000
C 9 0.8210 0.8239 0.0000
C 10 0.8270 0.8183 1.1657 0.0000
H 11 2.0557 3.2014 2.5977 2.7845 0.0000
ATOMIC CHARGES
C 1 0.0174207573
C 2 0.0014773651
C 3 0.0014773651
N 4 -0.2194649766
C 5 0.0885974783
Cl 6 -0.1453996612
C 7 0.0727774033
C 8 0.0028591780
C 9 0.0174277148
C 10 0.0174277148
H 11 0.1453996612
BOND ANGLES
3 2 1 C3 C3 C3 59.670
10 8 9 C3 C3 C3 90.439
8 9 7 C3 C3 C3 89.778
1 2 3 C3 C3 C3 59.670
2 3 1 C3 C3 C3 59.926
9 8 10 C3 C3 C3 90.439
8 10 7 C3 C3 C3 89.748
TORSION ANGLES
3 2 1 3 0.026
3 2 1 5 179.974
2 3 1 2 0.026
2 3 1 5 179.974
7 4 5 1 179.974
4 5 1 2 0.026
4 5 1 3 179.974
9 7 4 5 179.974
10 7 4 5 0.026
10 8 9 7 0.026
8 9 7 4 179.974
8 9 7 10 0.026
8 10 7 4 179.974
8 10 7 9 0.026
1 2 3 1 0.026
9 8 10 7 0.026
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