|
1-benzhydrylazetidin-3-ol |
|
|
|
ID: B184427 CAS:18621-17-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(c2ccccc2)c2ccccc2)CC(C1)O FORMULA: C16H17NO
MASS: 239.3123
EXACT MASS: 239.1310142
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 0.7500 0.0000
C 3 0.7572 1.3913 0.0000
C 4 0.7484 1.3865 1.0625 0.0000
C 5 1.0625 1.8125 0.7484 0.7513 0.0000
C 6 1.2993 0.7504 2.0396 1.6630 2.2844 0.0000
C 7 1.2993 0.7504 1.6621 2.0324 2.2797 1.3000
O 8 1.8125 2.5625 1.3827 1.3875 0.7500 3.0113
C 9 1.4936 1.2917 2.2345 1.4949 2.2305 0.7432
C 10 1.9845 1.2993 2.6852 2.4115 3.0104 0.7500
C 11 1.9845 1.2993 2.4109 2.6797 3.0068 1.5008
C 12 1.5008 1.3000 1.4927 2.2310 2.2257 1.9857
C 13 2.2441 1.9776 2.9827 2.1811 2.9305 1.2917
C 14 2.5965 1.9822 2.8847 3.3260 3.5539 2.2476
C 15 2.2512 1.9857 2.1783 2.9792 2.9250 2.6000
C 16 2.5914 1.9787 3.3282 2.8812 3.5538 1.2921
C 17 2.6995 2.2471 3.4565 2.7912 3.5235 1.4967
C 18 2.7052 2.2512 2.7920 3.4533 3.5212 2.7060
C 7 O 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
O 8 3.0059 0.0000
C 9 1.9776 2.8753 0.0000
C 10 1.5008 3.7465 1.2951 0.0000
C 11 0.7500 3.7422 2.2441 1.3000 0.0000
C 12 0.7504 2.8678 2.5917 2.2512 1.2993 0.0000
C 13 2.5917 3.5281 0.7504 1.4936 2.6980 3.2633
C 14 1.2972 4.2604 2.9908 1.9816 0.7468 1.5000
C 15 1.3000 3.5189 3.2633 2.7060 1.5008 0.7504
C 16 2.2471 4.2614 1.4917 0.7463 1.9842 2.9975
C 17 2.7037 4.1699 1.2963 1.3000 2.6000 3.4365
C 18 1.5008 4.1655 3.4314 2.6000 1.3000 1.2993
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.4274 0.0000
C 15 3.8917 1.3014 0.0000
C 16 1.2879 2.5958 3.4365 0.0000
C 17 0.7417 3.2684 3.9699 0.7504 0.0000
C 18 3.9633 0.7541 0.7500 3.2706 3.9000 0.0000
ATOMIC CHARGES
N 1 -0.2623856307
C 2 0.1031158300
C 3 0.1073229308
C 4 0.1073229308
C 5 0.1837365272
C 6 -0.0036290409
C 7 -0.0036290409
O 8 -0.2201518348
C 9 -0.0026471352
C 10 -0.0026471352
C 11 -0.0026471352
C 12 -0.0026471352
C 13 -0.0002691978
C 14 -0.0002691978
C 15 -0.0002691978
C 16 -0.0002691978
C 17 -0.0000186698
C 18 -0.0000186698
BOND ANGLES
5 3 1 C3 C3 N3 89.775
17 13 9 Car Car Car 120.623
13 9 6 Car Car Car 119.717
18 14 11 Car Car Car 120.035
14 11 7 Car Car Car 120.143
1 3 5 N3 C3 C3 89.775
3 5 4 C3 C3 C3 90.221
11 14 18 Car Car Car 120.035
14 18 15 Car Car Car 119.822
9 13 17 Car Car Car 120.623
13 17 16 Car Car Car 119.340
TORSION ANGLES
6 2 1 3 179.974
6 2 1 4 0.026
7 2 1 3 0.026
7 2 1 4 179.974
5 3 1 2 179.974
5 3 1 4 0.026
5 4 1 2 179.974
5 4 1 3 0.026
8 5 4 1 179.974
3 5 4 1 0.026
9 6 2 1 0.026
9 6 2 7 179.974
10 6 2 1 179.974
10 6 2 7 0.026
11 7 2 1 179.974
11 7 2 6 0.026
12 7 2 1 0.026
12 7 2 6 179.974
13 9 6 2 179.974
13 9 6 10 0.026
16 10 6 2 179.974
16 10 6 9 0.026
14 11 7 2 179.974
14 11 7 12 0.026
15 12 7 2 179.974
15 12 7 11 0.026
17 13 9 6 0.026
18 14 11 7 0.026
18 15 12 7 0.026
17 16 10 6 0.026
13 17 16 10 0.026
14 18 15 12 0.026
1 3 5 4 0.026
1 3 5 8 179.974
11 14 18 15 0.026
9 13 17 16 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 2 is chiral: counterclockwise
C 5 is chiral: counterclockwise
|