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Quiditene base
1-azabicyclo[2.2.2]oct-3-yl(di-2-thienyl)methanol |
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ID: BBC/464 CAS:57734-75-5 Supplier:Aronis SMILES:C(C1CN2CCC1CC2)(c1sccc1)(c1sccc1)O FORMULA: C16H19NOS2
MASS: 305.4582
EXACT MASS: 305.0908062
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 N 5 C 6
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C 1 0.0000
C 2 1.0471 0.0000
C 3 1.0584 2.1055 0.0000
C 4 1.0434 1.4797 1.4869 0.0000
N 5 3.4775 2.4479 4.5267 3.4765 0.0000
C 6 1.9376 1.0470 2.9436 2.5267 2.0753 0.0000
S 7 1.8735 2.8477 1.0463 1.6825 5.1188 3.8082
S 8 1.8652 1.6784 2.5273 1.0467 2.8335 2.5828
C 9 2.9694 2.0722 3.9530 2.6954 1.0551 2.1950
C 10 1.8792 2.8514 1.0514 2.5299 5.2945 3.4676
C 11 1.8746 2.5324 1.6802 1.0602 4.4442 3.5781
C 12 2.7237 3.7573 1.6967 2.7257 6.1119 4.6386
C 13 2.7038 2.7078 3.0878 1.6917 3.6125 3.6230
C 14 2.7226 3.7550 1.6966 3.0993 6.1986 4.4669
C 15 2.7105 3.0933 2.7104 1.6997 4.5062 4.1149
O 16 1.0600 1.4918 1.4939 2.1034 3.7897 1.8246
C 17 5.0067 3.9991 6.0395 4.8619 1.5764 3.6325
C 18 4.3118 3.7506 5.0413 3.5566 2.9405 4.2051
C 19 4.8575 3.8112 5.9155 4.9355 1.4647 3.1915
C 20 5.0308 4.3118 5.8607 4.4013 2.8578 4.5437
S 7 S 8 C 9 C 10 C 11 C 12
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S 7 0.0000
S 8 2.6433 0.0000
C 9 4.3772 1.8857 0.0000
C 10 1.7003 3.5598 4.8480 0.0000
C 11 1.1551 1.7003 3.5662 2.6493 0.0000
C 12 1.0564 3.6997 5.4126 1.6956 2.1507 0.0000
C 13 2.8387 1.0415 2.5737 4.1360 1.6932 3.8423
C 14 1.7012 4.1419 5.6496 1.0477 2.8482 1.0456
C 15 2.1391 1.6965 3.5063 3.6921 1.0428 3.0292
O 16 2.5325 2.8527 3.5567 1.6824 2.8573 3.1002
C 17 6.5400 4.0421 2.1738 6.8504 5.7350 7.5650
C 18 5.0384 2.5145 2.1035 6.0731 3.9353 6.0764
C 19 6.5625 4.2861 2.4363 6.6068 5.9089 7.5379
C 20 5.9671 3.3588 2.3498 6.8631 4.8996 7.0173
C 13 C 14 C 15 O 16 C 17 C 18
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C 13 0.0000
C 14 4.5059 0.0000
C 15 1.0507 3.8382 0.0000
O 16 3.7503 2.7183 3.7550 0.0000
C 17 4.5753 7.7273 5.5830 5.3660 0.0000
C 18 2.2869 6.6290 3.3003 5.1849 3.0625 0.0000
C 19 5.0042 7.5568 5.9396 5.0095 1.0507 3.8742
C 20 3.2973 7.5001 4.3283 5.7971 2.4342 1.0471
C 19 C 20
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C 19 0.0000
C 20 3.3999 0.0000
ATOMIC CHARGES
C 1 0.1760352705
C 2 0.0529875737
C 3 0.0389636596
C 4 0.0389636596
N 5 -0.2725753801
C 6 0.0752034038
S 7 -0.0880543120
S 8 -0.0880543120
C 9 0.0071637115
C 10 0.0054031940
C 11 0.0054031940
C 12 0.0352088134
C 13 0.0352088134
C 14 0.0072410070
C 15 0.0072410070
O 16 -0.2155701445
C 17 0.0175198994
C 18 0.0175198994
C 19 0.0720955212
C 20 0.0720955212
BOND ANGLES
12 14 10 Car Car Car 108.203
14 10 3 Car Car Car 107.855
13 15 11 Car Car Car 107.957
15 11 4 Car Car Car 107.850
5 19 17 N3 C3 C3 75.626
19 17 9 C3 C3 C3 91.333
5 20 18 N3 C3 C3 84.085
20 18 9 C3 C3 C3 90.009
11 15 13 Car Car Car 107.957
15 13 8 Car Car S2 108.367
10 14 12 Car Car Car 108.203
14 12 7 Car Car S2 108.056
18 20 5 C3 C3 N3 84.085
20 5 6 C3 N3 C3 133.541
17 19 5 C3 C3 N3 75.626
19 5 6 C3 N3 C3 127.889
TORSION ANGLES
6 2 1 3 0.026
6 2 1 4 179.974
6 2 1 16 0.026
9 2 1 3 179.974
9 2 1 4 0.026
9 2 1 16 179.974
7 3 1 2 179.974
7 3 1 4 0.026
7 3 1 16 179.974
10 3 1 2 0.026
10 3 1 4 179.974
10 3 1 16 0.026
8 4 1 2 0.026
8 4 1 3 179.974
8 4 1 16 179.974
11 4 1 2 179.974
11 4 1 3 0.026
11 4 1 16 0.026
20 5 6 2 0.026
19 5 6 2 179.974
5 6 2 1 179.974
5 6 2 9 0.026
12 7 3 1 179.974
12 7 3 10 0.026
13 8 4 1 179.974
13 8 4 11 0.026
17 9 2 1 179.974
17 9 2 6 0.026
18 9 2 1 0.026
18 9 2 6 179.974
14 10 3 1 179.974
14 10 3 7 0.026
15 11 4 1 179.974
15 11 4 8 0.026
14 12 7 3 0.026
15 13 8 4 0.026
12 14 10 3 0.026
13 15 11 4 0.026
19 17 9 2 0.026
19 17 9 18 179.974
20 18 9 2 179.974
20 18 9 17 0.026
5 19 17 9 0.026
5 20 18 9 0.026
11 15 13 8 0.026
10 14 12 7 0.026
18 20 5 6 0.026
18 20 5 19 179.974
17 19 5 6 179.974
17 19 5 20 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 2 is chiral: counterclockwise
N 5 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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