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5-Nitro-7-azaindole |
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ID: API-29025 CAS:101083-92-5 Supplier:APIchem SMILES:[O-][N+](=O)c1cc2c([nH]cc2)nc1 ChemMol.com FORMULA: C7H5N3O2
MASS: 163.1335
EXACT MASS: 163.0381764
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 N 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 4.5992 4.5198 0.0000
N 4 3.0000 3.4641 1.8227 0.0000
N 5 1.0000 1.0000 3.9773 2.6458 0.0000
C 6 3.4641 3.0000 1.6117 1.7320 2.6458 0.0000
C 7 3.6055 3.6056 0.9941 1.0000 3.0000 1.0000
C 8 2.6458 2.0000 2.5575 2.0000 1.7321 1.0000
C 9 4.4208 3.7404 1.6095 2.5576 3.5497 0.9941
C 10 1.7320 1.7320 2.9792 1.7321 1.0000 1.7321
C 11 5.0189 4.5869 0.9940 2.5961 4.2473 1.6094
C 12 2.0000 2.6457 2.6956 1.0001 1.7320 2.0000
H 13 2.8292 1.7733 3.0271 2.6200 1.8397 1.4158
H 14 4.6889 3.7857 2.2072 3.1226 3.7576 1.4479
H 15 4.9773 5.0481 0.6200 2.0431 4.4380 2.2100
H 16 5.6361 5.1519 1.4478 3.1773 4.8521 2.2072
H 17 1.7732 2.8292 3.2152 1.4158 1.8397 2.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.6118 1.8227 0.0000
C 10 2.0000 1.0001 2.6956 0.0000
C 11 1.6094 2.5961 0.9941 3.3000 0.0000
C 12 1.7321 1.7321 2.9792 1.0000 3.3000 0.0000
H 13 2.2901 0.6200 1.9871 1.4158 2.8921 2.2901
H 14 2.2101 2.0432 0.6200 3.0069 1.4479 3.4394
H 15 1.4478 3.1226 2.2072 3.4394 1.4478 3.0069
H 16 2.2072 3.1773 1.4479 3.9140 0.6200 3.9140
H 17 2.2901 2.2901 3.5979 1.4158 3.8842 0.6200
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 2.0175 0.0000
H 15 3.6199 2.7881 0.0000
H 16 3.4234 1.7221 1.7220 0.0000
H 17 2.8059 4.0585 3.4575 4.4924 0.0000
ATOMIC CHARGES
O 1 -0.5759988222
O 2 0.0414917459
N 3 -0.3458322196
N 4 -0.2307749996
N 5 0.0811987721
C 6 0.0250540268
C 7 0.1385330124
C 8 0.0278244334
C 9 -0.0348800876
C 10 0.2917138755
C 11 0.0041317798
C 12 0.1068929151
H 13 0.0692829242
H 14 0.0638995513
H 15 0.1667583794
H 16 0.0807420113
H 17 0.0899627019
BOND ANGLES
11 3 7 Car Nar Car 108.101
15 3 7 HC Nar Car 125.949
7 3 11 Car Nar Car 108.101
3 11 16 Nar Car HC 125.951
15 3 11 HC Nar Car 125.950
3 11 16 Nar Car HC 125.951
7 3 15 Car Nar HC 125.949
11 3 15 Car Nar HC 125.950
12 4 7 Car Nar Car 120.001
7 4 12 Car Nar Car 120.001
4 12 17 Nar Car HC 120.000
8 6 7 Car Car Car 120.001
9 6 7 Car Car Car 107.855
7 6 8 Car Car Car 120.001
6 8 10 Car Car Car 120.001
6 8 13 Car Car HC 120.001
9 6 8 Car Car Car 132.144
6 8 10 Car Car Car 120.001
6 8 13 Car Car HC 120.001
7 6 9 Car Car Car 107.855
6 9 11 Car Car Car 108.092
6 9 14 Car Car HC 125.954
8 6 9 Car Car Car 132.144
6 9 11 Car Car Car 108.092
6 9 14 Car Car HC 125.954
13 8 10 HC Car Car 119.998
8 10 12 Car Car Car 119.998
10 8 13 Car Car HC 119.998
14 9 11 HC Car Car 125.953
9 11 16 Car Car HC 125.948
11 9 14 Car Car HC 125.953
TORSION ANGLES
11 3 7 4 179.974
11 3 7 6 0.026
15 3 7 4 0.026
15 3 7 6 179.974
7 3 11 9 0.026
7 3 11 16 179.974
15 3 11 9 179.974
15 3 11 16 0.026
12 4 7 3 179.974
12 4 7 6 0.026
7 4 12 10 0.026
7 4 12 17 179.974
1 5 10 8 179.974
1 5 10 12 0.026
2 5 10 8 0.026
2 5 10 12 179.974
8 6 7 3 179.974
8 6 7 4 0.026
9 6 7 3 0.026
9 6 7 4 179.974
7 6 8 10 0.026
7 6 8 13 179.974
9 6 8 10 179.974
9 6 8 13 0.026
7 6 9 11 0.026
7 6 9 14 179.974
8 6 9 11 179.974
8 6 9 14 0.026
6 8 10 5 179.974
6 8 10 12 0.026
13 8 10 5 0.026
13 8 10 12 179.974
6 9 11 3 0.026
6 9 11 16 179.974
14 9 11 3 179.974
14 9 11 16 0.026
5 10 12 4 179.974
5 10 12 17 0.026
8 10 12 4 0.026
8 10 12 17 179.974
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