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Benzotriazole-5-carboxylic acid |
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ID: API-9525 CAS:23814-12-2 Supplier:APIchem SMILES:OC(=O)c1cc2n[nH]nc2cc1 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 1.7321 0.0000
N 3 4.4209 3.7404 0.0000
N 4 4.5993 4.5198 1.6094 0.0000
N 5 5.0190 4.5869 0.9940 0.9940 0.0000
C 6 3.4641 2.9999 0.9941 1.6117 1.6095 0.0000
C 7 3.6055 3.6055 1.6117 0.9941 1.6095 1.0000
C 8 1.7321 1.7320 2.6956 2.9792 3.3000 1.7320
C 9 2.6458 2.0000 1.8228 2.5576 2.5962 1.0000
C 10 3.0000 3.4641 2.5576 1.8228 2.5962 1.7320
C 11 2.0000 2.6457 2.9792 2.6956 3.3000 2.0000
C 12 1.0001 1.0000 3.5497 3.9773 4.2473 2.6457
H 13 2.8292 1.7732 1.9872 3.0271 2.8922 1.4158
H 14 3.3533 4.0130 3.0271 1.9872 2.8922 2.2901
H 15 1.7732 2.8292 3.5980 3.2153 3.8843 2.6200
H 16 5.6362 5.1519 1.4478 1.4478 0.6200 2.2073
H 17 0.6200 1.8397 4.9473 5.2041 5.5899 4.0130
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 1.7320 1.0000 0.0000
C 10 1.0000 1.7320 2.0000 0.0000
C 11 1.7320 1.0000 1.7320 1.0000 0.0000
C 12 2.9999 1.0000 1.7320 2.6457 1.7320 0.0000
H 13 2.2901 1.4158 0.6200 2.6200 2.2901 1.8396
H 14 1.4158 2.2901 2.6200 0.6200 1.4158 3.1407
H 15 2.2901 1.4158 2.2901 1.4158 0.6201 1.8397
H 16 2.2073 3.9140 3.1774 3.1774 3.9140 4.8521
H 17 4.2100 2.2901 3.1408 3.6200 2.6200 1.4158
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 3.2400 0.0000
H 15 2.8059 1.6200 0.0000
H 16 3.4235 3.4235 4.4925 0.0000
H 17 3.2380 3.9665 2.3715 6.2040 0.0000
ATOMIC CHARGES
O 1 -0.4771238746
O 2 -0.2451298771
N 3 -0.1548038664
N 4 -0.1548250996
N 5 -0.1956095084
C 6 0.1132957494
C 7 0.1125612889
C 8 0.0610235402
C 9 -0.0184431809
C 10 -0.0316401021
C 11 -0.0455782772
C 12 0.3368702574
H 13 0.0648058474
H 14 0.0640149505
H 15 0.0626306176
H 16 0.2125433806
H 17 0.2954081545
BOND ANGLES
17 1 12 HO O3 C2 120.000
12 1 17 C2 O3 HO 120.000
6 3 5 Car Nar Nar 108.103
3 5 16 Nar Nar HC 125.951
5 3 6 Nar Nar Car 108.103
3 6 7 Nar Car Car 107.848
3 6 9 Nar Car Car 132.151
7 4 5 Car Nar Nar 108.103
4 5 16 Nar Nar HC 125.951
5 4 7 Nar Nar Car 108.103
4 7 10 Nar Car Car 132.151
9 6 7 Car Car Car 120.001
6 7 10 Car Car Car 120.001
7 6 9 Car Car Car 120.001
6 9 13 Car Car HC 120.001
11 8 9 Car Car Car 120.001
8 9 13 Car Car HC 120.001
12 8 9 C2 Car Car 119.999
8 9 13 Car Car HC 120.001
9 8 11 Car Car Car 120.001
8 11 15 Car Car HC 119.997
12 8 11 C2 Car Car 120.001
8 11 15 Car Car HC 119.997
9 8 12 Car Car C2 119.999
11 8 12 Car Car C2 120.001
14 10 11 HC Car Car 120.001
10 11 15 Car Car HC 120.002
11 10 14 Car Car HC 120.001
TORSION ANGLES
17 1 12 2 0.026
17 1 12 8 179.974
6 3 5 4 0.026
6 3 5 16 179.974
5 3 6 7 0.026
5 3 6 9 179.974
7 4 5 3 0.026
7 4 5 16 179.974
5 4 7 6 0.026
5 4 7 10 179.974
3 6 7 4 0.026
3 6 7 10 179.974
9 6 7 4 179.974
9 6 7 10 0.026
3 6 9 8 179.974
3 6 9 13 0.026
7 6 9 8 0.026
7 6 9 13 179.974
4 7 10 11 179.974
4 7 10 14 0.026
6 7 10 11 0.026
6 7 10 14 179.974
11 8 9 6 0.026
11 8 9 13 179.974
12 8 9 6 179.974
12 8 9 13 0.026
9 8 11 10 0.026
9 8 11 15 179.974
12 8 11 10 179.974
12 8 11 15 0.026
9 8 12 1 179.974
9 8 12 2 0.026
11 8 12 1 0.026
11 8 12 2 179.974
7 10 11 8 0.026
7 10 11 15 179.974
14 10 11 8 179.974
14 10 11 15 0.026
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