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2-Amino-3-chlorobenzonitrile |
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ID: API-35663 CAS:53312-77-9 Supplier:APIchem SMILES:Clc1c(N)c(ccc1)C#N ChemMol.com FORMULA: C7H5ClN2
MASS: 152.5810
EXACT MASS: 152.0141258
INTERATOMIC DISTANCES
Cl 1 N 2 N 3 C 4 C 5 C 6
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Cl 1 0.0000
N 2 2.0000 0.0000
N 3 4.3589 2.6458 0.0000
C 4 1.7320 1.0000 2.6458 0.0000
C 5 2.6458 1.7321 2.0000 1.0001 0.0000
C 6 1.0000 1.7320 3.6055 1.0000 1.7321 0.0000
C 7 3.0000 2.6458 2.6457 1.7321 1.0000 2.0000
C 8 1.7320 2.6457 4.0000 1.7320 2.0000 1.0000
C 9 2.6457 3.0000 3.6056 2.0000 1.7321 1.7320
C 10 3.4641 2.0000 1.0000 1.7321 1.0000 2.6458
H 11 3.6200 3.1408 2.6008 2.2901 1.4158 2.6200
H 12 1.8397 3.1407 4.6200 2.2900 2.6200 1.4158
H 13 3.1407 3.6200 4.0601 2.6200 2.2901 2.2901
H 14 1.7732 0.6200 3.2380 1.4158 2.2901 1.8397
H 15 2.6200 0.6201 2.2146 1.4158 1.8397 2.2901
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0001 1.0000 0.0000
C 10 1.7320 3.0000 2.6458 0.0000
H 11 0.6200 2.2901 1.4158 1.8397 0.0000
H 12 2.2901 0.6200 1.4157 3.6200 2.8059 0.0000
H 13 1.4158 1.4158 0.6200 3.1408 1.6200 1.6199
H 14 3.1408 2.8292 3.3533 2.6200 3.6739 3.2380
H 15 2.8292 3.1408 3.3533 1.7732 3.2380 3.6739
H 13 H 14 H 15
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H 13 0.0000
H 14 3.9665 0.0000
H 15 3.9665 1.0739 0.0000
ATOMIC CHARGES
Cl 1 -0.0815995461
N 2 -0.3558428160
N 3 -0.1908082643
C 4 0.0606863315
C 5 0.0737650553
C 6 0.0628120499
C 7 -0.0424740202
C 8 -0.0415252408
C 9 -0.0590487950
C 10 0.1010434024
H 11 0.0630933793
H 12 0.0632666390
H 13 0.0618397286
H 14 0.1423960482
H 15 0.1423960482
BOND ANGLES
14 2 4 HC Npl Car 120.002
2 4 5 Npl Car Car 119.998
2 4 6 Npl Car Car 120.001
15 2 4 HC Npl Car 119.997
2 4 5 Npl Car Car 119.998
2 4 6 Npl Car Car 120.001
4 2 14 Car Npl HC 120.002
15 2 14 HC Npl HC 120.001
4 2 15 Car Npl HC 119.997
14 2 15 HC Npl HC 120.001
6 4 5 Car Car Car 120.001
4 5 7 Car Car Car 119.998
4 5 10 Car Car C1 120.001
5 4 6 Car Car Car 120.001
4 6 8 Car Car Car 120.001
10 5 7 C1 Car Car 120.001
5 7 9 Car Car Car 119.998
5 7 11 Car Car HC 120.002
7 5 10 Car Car C1 120.001
11 7 9 HC Car Car 120.000
7 9 13 Car Car HC 119.998
9 7 11 Car Car HC 120.000
12 8 9 HC Car Car 119.998
8 9 13 Car Car HC 120.001
9 8 12 Car Car HC 119.998
TORSION ANGLES
14 2 4 5 179.974
14 2 4 6 0.026
15 2 4 5 0.026
15 2 4 6 179.974
2 4 5 7 179.974
2 4 5 10 0.026
6 4 5 7 0.026
6 4 5 10 179.974
2 4 6 1 0.026
2 4 6 8 179.974
5 4 6 1 179.974
5 4 6 8 0.026
4 5 7 9 0.026
4 5 7 11 179.974
10 5 7 9 179.974
10 5 7 11 0.026
4 5 10 3 180.000
7 5 10 3 180.000
1 6 8 9 179.974
1 6 8 12 0.026
4 6 8 9 0.026
4 6 8 12 179.974
5 7 9 8 0.026
5 7 9 13 179.974
11 7 9 8 179.974
11 7 9 13 0.026
6 8 9 7 0.026
6 8 9 13 179.974
12 8 9 7 179.974
12 8 9 13 0.026
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