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4-nitrobenzo[d]oxazole
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ID: Cs00323
CAS:163808-13-7 Supplier:Clousem SMILES:c1ccc2c(c1[N+](=O)[O-])nco2 FORMULA: C7H4N2O3
MASS: 164.1183
EXACT MASS: 164.0221920
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.8276 0.0000
C 3 3.1655 1.8276 0.0000
C 4 3.6551 3.1654 1.8276 0.0000
C 5 3.1654 3.6551 3.1655 1.8276 0.0000
C 6 1.8276 3.1655 3.6552 3.1655 1.8276 0.0000
O 7 5.4561 4.9360 3.3392 1.8277 2.9572 4.6861
C 8 6.0472 6.0472 4.7599 2.9571 2.9571 4.7599
N 9 4.9360 5.4560 4.6860 2.9571 1.8276 3.3392
N 10 3.1655 4.8354 5.4828 4.8354 3.1655 1.8276
O 11 3.6552 5.4828 6.5895 6.3309 4.8353 3.1655
O 12 4.8353 6.3309 6.5895 5.4828 3.6552 3.1655
O 7 C 8 N 9 N 10 O 11 O 12
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O 7 0.0000
C 8 1.8276 0.0000
N 9 2.9571 1.8275 0.0000
N 10 6.1143 5.7164 3.9707 0.0000
O 11 7.7858 7.5240 5.7962 1.8276 0.0000
O 12 6.2924 5.3652 3.5458 1.8276 3.1654 0.0000
ATOMIC CHARGES
C 1 0.0771154118
C 2 0.0095449171
C 3 0.0395447413
C 4 0.1709631082
C 5 0.1878747420
C 6 0.3103881888
O 7 -0.4309513389
C 8 0.2852941012
N 9 -0.1979534956
N 10 0.0826116337
O 11 0.0415335299
O 12 -0.5759655396
BOND ANGLES
7 4 5 O2 Car Car 108.001
4 5 6 Car Car Car 120.001
10 6 1 Ntr Car Car 120.001
6 1 2 Car Car Car 120.001
5 4 7 Car Car O2 108.001
4 7 8 Car O2 Car 107.998
1 6 10 Car Car Ntr 120.001
6 10 11 Car Ntr O2 120.001
6 10 12 Car Ntr O- 120.001
12 10 11 O- Ntr O2 119.998
11 10 12 O2 Ntr O- 119.998
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 9 179.974
7 4 5 6 179.974
7 4 5 9 0.026
4 5 6 1 0.026
4 5 6 10 179.974
9 5 6 1 179.974
9 5 6 10 0.026
5 6 1 2 0.026
10 6 1 2 179.974
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
7 8 9 5 0.026
8 9 5 4 0.026
8 9 5 6 179.974
5 6 10 11 179.974
5 6 10 12 0.026
1 6 10 11 0.026
1 6 10 12 179.974
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