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1-Diphenylmethylazetidine |
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ID: API-28619 CAS:107128-00-7 Supplier:APIchem SMILES:C1CN(C1)C(c1ccccc1)c1ccccc1 ChemMol.com FORMULA: C16H17N
MASS: 223.3129
EXACT MASS: 223.1360995
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8250 0.0000
N 3 1.1667 0.8251 0.0000
C 4 0.8250 1.1668 0.8251 0.0000
C 5 1.9917 1.5244 0.8250 1.5244 0.0000
C 6 2.5081 2.2361 1.4290 1.8256 0.8250 0.0000
C 7 3.3073 2.9471 2.1828 2.6491 1.4290 0.8250
C 8 3.9120 3.6610 2.8579 3.1731 2.1827 1.4289
C 9 3.8758 3.7995 2.9746 3.0715 2.4750 1.6500
C 10 3.2209 3.2789 2.4750 2.3978 2.1827 1.4289
C 11 2.4512 2.4562 1.6500 1.6427 1.4289 0.8249
C 12 2.5081 1.8256 1.4290 2.2361 0.8250 1.4290
C 13 2.4512 1.6427 1.6500 2.4562 1.4289 2.1827
C 14 3.2209 2.3978 2.4750 3.2789 2.1827 2.8579
C 15 3.8758 3.0715 2.9746 3.7995 2.4750 2.9746
C 16 3.9120 3.1731 2.8579 3.6610 2.1827 2.4750
C 17 3.3073 2.6491 2.1828 2.9471 1.4290 1.6501
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.8249 0.0000
C 9 1.4289 0.8250 0.0000
C 10 1.6500 1.4290 0.8250 0.0000
C 11 1.4289 1.6500 1.4290 0.8250 0.0000
C 12 1.6501 2.4750 2.9746 2.8579 2.1827 0.0000
C 13 2.4750 3.2999 3.7806 3.5960 2.8578 0.8249
C 14 2.9746 3.7806 4.3655 4.2868 3.5960 1.4289
C 15 2.8579 3.5960 4.2868 4.3655 3.7806 1.6500
C 16 2.1827 2.8578 3.5960 3.7806 3.2999 1.4289
C 17 1.4290 2.1827 2.8579 2.9746 2.4750 0.8250
C 13 C 14 C 15 C 16 C 17
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C 13 0.0000
C 14 0.8250 0.0000
C 15 1.4290 0.8250 0.0000
C 16 1.6500 1.4290 0.8250 0.0000
C 17 1.4289 1.6500 1.4289 0.8249 0.0000
ATOMIC CHARGES
C 1 0.0346751539
C 2 0.0740470338
N 3 -0.2667988452
C 4 0.0740470338
C 5 0.1029935235
C 6 -0.0036306017
C 7 -0.0026471414
C 8 -0.0002691978
C 9 -0.0000186698
C 10 -0.0002691978
C 11 -0.0026471414
C 12 -0.0036306017
C 13 -0.0026471414
C 14 -0.0002691978
C 15 -0.0000186698
C 16 -0.0002691978
C 17 -0.0026471414
BOND ANGLES
4 1 2 C3 C3 C3 90.010
1 2 3 C3 C3 N3 89.995
5 3 4 C3 N3 C3 135.000
2 1 4 C3 C3 C3 90.010
4 3 5 C3 N3 C3 135.000
3 5 6 N3 C3 Car 119.999
3 5 12 N3 C3 Car 119.999
12 5 6 Car C3 Car 120.002
5 6 7 C3 Car Car 119.999
5 6 11 C3 Car Car 119.999
11 6 7 Car Car Car 120.002
6 7 8 Car Car Car 120.002
7 6 11 Car Car Car 120.002
6 5 12 Car C3 Car 120.002
5 12 13 C3 Car Car 119.999
5 12 17 C3 Car Car 119.999
17 12 13 Car Car Car 120.002
12 13 14 Car Car Car 119.999
13 12 17 Car Car Car 120.002
TORSION ANGLES
4 1 2 3 0.026
1 2 3 4 0.026
1 2 3 5 179.974
2 3 4 1 0.026
5 3 4 1 179.974
2 1 4 3 0.026
2 3 5 6 179.974
2 3 5 12 0.026
4 3 5 6 0.026
4 3 5 12 179.974
3 5 6 7 179.974
3 5 6 11 0.026
12 5 6 7 0.026
12 5 6 11 179.974
5 6 7 8 179.974
11 6 7 8 0.026
6 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
9 10 11 6 0.026
5 6 11 10 179.974
7 6 11 10 0.026
3 5 12 13 0.026
3 5 12 17 179.974
6 5 12 13 179.974
6 5 12 17 0.026
5 12 13 14 179.974
17 12 13 14 0.026
12 13 14 15 0.026
13 14 15 16 0.026
14 15 16 17 0.026
15 16 17 12 0.026
5 12 17 16 179.974
13 12 17 16 0.026
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