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1,4-Dihydro-6-nitroquinoxaline-2,3-dione |
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ID: API-45612 CAS:2379-56-8 Supplier:APIchem SMILES:Oc1c(O)nc2cc(ccc2n1)[N+](=O)[O-] ChemMol.com FORMULA: C8H5N3O4
MASS: 207.1430
EXACT MASS: 207.0280057
INTERATOMIC DISTANCES
O 1 C 2 C 3 O 4 N 5 C 6
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O 1 0.0000
C 2 0.8250 0.0000
C 3 1.4290 0.8250 0.0000
O 4 1.6500 1.4290 0.8250 0.0000
N 5 2.1827 1.4289 0.8249 1.4289 0.0000
C 6 2.4750 1.6500 1.4289 2.1827 0.8250 0.0000
C 7 3.3000 2.4750 2.1827 2.8579 1.4290 0.8250
C 8 3.7807 2.9746 2.8579 3.5961 2.1828 1.4290
C 9 3.5961 2.8579 2.9746 3.7807 2.4751 1.6501
C 10 2.8579 2.1827 2.4750 3.3000 2.1828 1.4290
C 11 2.1827 1.4289 1.6500 2.4750 1.4290 0.8250
N 12 1.4289 0.8249 1.4289 2.1827 1.6500 1.4290
N 13 4.5934 3.7806 3.5960 4.2868 2.8579 2.1827
O 14 4.9500 4.1250 3.7806 4.3655 2.9746 2.4750
O 15 5.1521 4.3655 4.2868 5.0183 3.5961 2.8579
C 7 C 8 C 9 C 10 C 11 N 12
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C 7 0.0000
C 8 0.8250 0.0000
C 9 1.4290 0.8250 0.0000
C 10 1.6500 1.4290 0.8250 0.0000
C 11 1.4290 1.6501 1.4290 0.8250 0.0000
N 12 2.1828 2.4751 2.1828 1.4290 0.8250 0.0000
N 13 1.4289 0.8249 1.4289 2.1827 2.4750 3.3000
O 14 1.6500 1.4289 2.1827 2.8579 2.9746 3.7806
O 15 2.1827 1.4289 1.6500 2.4750 2.9746 3.7807
N 13 O 14 O 15
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N 13 0.0000
O 14 0.8250 0.0000
O 15 0.8250 1.4290 0.0000
ATOMIC CHARGES
O 1 -0.2598622150
C 2 0.3373281435
C 3 0.3373305154
O 4 -0.2598622043
N 5 -0.2019999555
C 6 0.1084715412
C 7 0.0959574923
C 8 0.2916694091
C 9 0.0769179365
C 10 0.0270476268
C 11 0.1027605392
N 12 -0.2022024682
N 13 0.0809687445
O 14 -0.5760068182
O 15 0.0414817127
BOND ANGLES
12 2 3 Nar Car Car 120.002
2 3 4 Car Car O3 119.999
2 3 5 Car Car Nar 120.002
5 3 4 Nar Car O3 119.999
4 3 5 O3 Car Nar 119.999
3 5 6 Car Nar Car 119.999
11 6 7 Car Car Car 119.999
6 7 8 Car Car Car 120.002
13 8 9 Ntr Car Car 120.002
8 9 10 Car Car Car 119.999
7 6 11 Car Car Car 119.999
6 11 12 Car Car Nar 119.999
3 2 12 Car Car Nar 120.002
9 8 13 Car Car Ntr 120.002
8 13 14 Car Ntr O- 120.002
8 13 15 Car Ntr O2 119.999
15 13 14 O2 Ntr O- 119.999
14 13 15 O- Ntr O2 119.999
TORSION ANGLES
1 2 3 4 0.026
1 2 3 5 179.974
12 2 3 4 179.974
12 2 3 5 0.026
2 3 5 6 0.026
4 3 5 6 179.974
3 5 6 7 179.974
3 5 6 11 0.026
5 6 7 8 179.974
11 6 7 8 0.026
6 7 8 9 0.026
6 7 8 13 179.974
7 8 9 10 0.026
13 8 9 10 179.974
8 9 10 11 0.026
9 10 11 6 0.026
9 10 11 12 179.974
5 6 11 10 179.974
5 6 11 12 0.026
7 6 11 10 0.026
7 6 11 12 179.974
10 11 12 2 179.974
6 11 12 2 0.026
1 2 12 11 179.974
3 2 12 11 0.026
7 8 13 14 0.026
7 8 13 15 179.974
9 8 13 14 179.974
9 8 13 15 0.026
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