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Sydnophen |
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ID: BBC/525 CAS:22293-47-6 Supplier:Aronis SMILES:o1n[n+](C(Cc2ccccc2)C)cc1[NH-] 72088 FORMULA: C11H13N3O
MASS: 203.2404
EXACT MASS: 203.1058621
INTERATOMIC DISTANCES
O 1 N 2 N 3 N 4 C 5 C 6
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O 1 0.0000
N 2 1.6180 0.0000
N 3 1.0000 1.0001 0.0000
N 4 1.7819 2.5875 2.5876 0.0000
C 5 2.5876 1.0000 1.7821 3.5201 0.0000
C 6 3.0608 1.7321 2.0886 4.3154 1.0001 0.0000
C 7 4.0554 2.6458 3.0883 5.2267 1.7321 1.0000
C 8 3.3317 1.7320 2.6767 3.8542 1.0000 1.7321
C 9 1.6180 1.0000 1.6181 1.7819 1.7820 2.6767
C 10 4.5663 3.0000 3.6779 5.4573 2.0000 1.7321
C 11 4.7031 3.4641 3.7046 6.0457 2.6458 1.7320
C 12 1.0000 1.6180 1.6181 0.9999 2.5876 3.3317
C 13 5.5613 4.0000 4.6586 6.4403 3.0000 2.6458
C 14 5.6742 4.3589 4.6797 6.9459 3.4641 2.6457
C 15 6.0499 4.5826 5.0881 7.1211 3.6056 3.0000
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 3.5129 2.0886 0.0000
C 10 1.0001 1.7320 3.6779 0.0000
C 11 1.0000 3.0000 4.3965 1.7321 0.0000
C 12 4.2636 3.0608 0.9999 4.5663 5.0580 0.0000
C 13 1.7321 2.6457 4.6586 1.0000 2.0000 5.5613
C 14 1.7320 3.6056 5.2445 2.0000 1.0000 5.9716
C 15 2.0000 3.4641 5.3565 1.7321 1.7320 6.1914
C 13 C 14 C 15
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C 13 0.0000
C 14 1.7321 0.0000
C 15 1.0001 1.0000 0.0000
ATOMIC CHARGES
O 1 -0.3252223105
N 2 -0.0253260083
N 3 0.2008627205
N 4 -0.7594126136
C 5 0.2861572900
C 6 0.1067144462
C 7 -0.0153528845
C 8 0.0878354308
C 9 0.3331268731
C 10 -0.0040402362
C 11 -0.0040402362
C 12 0.1193568246
C 13 -0.0003196476
C 14 -0.0003196476
C 15 -0.0000200005
BOND ANGLES
12 1 3 Car O2 Nar 108.006
3 1 12 Nar O2 Car 108.006
5 2 3 C3 Nar Nar 125.998
9 2 3 Car Nar Nar 108.001
3 2 5 Nar Nar C3 125.998
2 5 6 Nar C3 C3 119.998
2 5 8 Nar C3 C3 120.001
9 2 5 Car Nar C3 126.001
2 5 6 Nar C3 C3 119.998
2 5 8 Nar C3 C3 120.001
3 2 9 Nar Nar Car 108.001
2 9 12 Nar Car Car 108.001
5 2 9 C3 Nar Car 126.001
2 9 12 Nar Car Car 108.001
8 5 6 C3 C3 C3 120.001
5 6 7 C3 C3 Car 119.998
6 5 8 C3 C3 C3 120.001
11 7 10 Car Car Car 120.001
7 10 13 Car Car Car 119.998
10 7 11 Car Car Car 120.001
7 11 14 Car Car Car 120.001
TORSION ANGLES
12 1 3 2 0.026
3 1 12 4 179.974
3 1 12 9 0.026
5 2 3 1 179.974
9 2 3 1 0.026
3 2 5 6 0.026
3 2 5 8 179.974
9 2 5 6 179.974
9 2 5 8 0.026
3 2 9 12 0.026
5 2 9 12 179.974
2 5 6 7 179.974
8 5 6 7 0.026
5 6 7 10 0.026
5 6 7 11 179.974
6 7 10 13 179.974
11 7 10 13 0.026
6 7 11 14 179.974
10 7 11 14 0.026
2 9 12 1 0.026
2 9 12 4 179.974
7 10 13 15 0.026
7 11 14 15 0.026
10 13 15 14 0.026
11 14 15 13 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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