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Cl-HOBt |
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ID: API-9326 CAS:26198-19-6 Supplier:APIchem SMILES:Clc1cc2n(O)nnc2cc1 ChemMol.com FORMULA: C6H4ClN3O
MASS: 169.5685
EXACT MASS: 169.0042894
INTERATOMIC DISTANCES
Cl 1 O 2 N 3 N 4 N 5 C 6
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Cl 1 0.0000
O 2 3.9283 0.0000
N 3 3.5497 1.0000 0.0000
N 4 3.9773 2.5788 1.6095 0.0000
N 5 4.2473 1.7764 0.9941 0.9940 0.0000
C 6 2.6458 1.7764 0.9941 1.6117 1.6094 0.0000
C 7 3.0000 2.5819 1.6118 0.9941 1.6094 1.0000
C 8 1.7320 2.2534 1.8228 2.5576 2.5962 1.0001
C 9 2.6457 3.4783 2.5577 1.8228 2.5962 1.7321
C 10 1.0000 3.2419 2.6956 2.9792 3.3000 1.7321
C 11 1.7320 3.7444 2.9792 2.6956 3.3000 2.0000
H 12 1.8396 2.1273 1.9872 3.0271 2.8922 1.4158
H 13 3.1407 3.9875 3.0272 1.9872 2.8922 2.2901
H 14 1.8397 4.3604 3.5979 3.2152 3.8842 2.6200
H 15 4.5482 0.6199 1.4158 2.8401 1.9125 2.3207
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0001 2.0000 0.0000
C 10 2.0000 1.0000 1.7320 0.0000
C 11 1.7321 1.7320 1.0000 1.0000 0.0000
H 12 2.2901 0.6200 2.6200 1.4158 2.2901 0.0000
H 13 1.4158 2.6200 0.6200 2.2901 1.4158 3.2400
H 14 2.2901 2.2900 1.4157 1.4158 0.6200 2.8059
H 15 3.0253 2.8689 3.9703 3.8525 4.3137 2.7423
H 13 H 14 H 15
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H 13 0.0000
H 14 1.6199 0.0000
H 15 4.4411 4.9326 0.0000
ATOMIC CHARGES
Cl 1 -0.0834712853
O 2 -0.2644976173
N 3 -0.1189725513
N 4 -0.1274309937
N 5 -0.0384188396
C 6 0.1204699838
C 7 0.1154076964
C 8 -0.0135837559
C 9 -0.0309474102
C 10 0.0431861406
C 11 -0.0411920092
H 12 0.0654676523
H 13 0.0640390369
H 14 0.0632735342
H 15 0.2466704184
BOND ANGLES
15 2 3 HO O3 Nar 120.008
2 3 5 O3 Nar Nar 125.951
2 3 6 O3 Nar Car 125.957
3 2 15 Nar O3 HO 120.008
6 3 5 Car Nar Nar 108.092
5 3 6 Nar Nar Car 108.092
3 6 7 Nar Car Car 107.855
3 6 8 Nar Car Car 132.147
7 4 5 Car Nar Nar 108.101
5 4 7 Nar Nar Car 108.101
4 7 9 Nar Car Car 132.152
8 6 7 Car Car Car 119.998
6 7 9 Car Car Car 119.998
7 6 8 Car Car Car 119.998
6 8 10 Car Car Car 120.001
6 8 12 Car Car HC 119.998
12 8 10 HC Car Car 120.001
8 10 11 Car Car Car 120.001
10 8 12 Car Car HC 120.001
13 9 11 HC Car Car 120.001
9 11 14 Car Car HC 119.998
11 9 13 Car Car HC 120.001
TORSION ANGLES
15 2 3 5 0.026
15 2 3 6 179.974
2 3 5 4 179.974
6 3 5 4 0.026
2 3 6 7 179.974
2 3 6 8 0.026
5 3 6 7 0.026
5 3 6 8 179.974
7 4 5 3 0.026
5 4 7 6 0.026
5 4 7 9 179.974
3 6 7 4 0.026
3 6 7 9 179.974
8 6 7 4 179.974
8 6 7 9 0.026
3 6 8 10 179.974
3 6 8 12 0.026
7 6 8 10 0.026
7 6 8 12 179.974
4 7 9 11 179.974
4 7 9 13 0.026
6 7 9 11 0.026
6 7 9 13 179.974
6 8 10 1 179.974
6 8 10 11 0.026
12 8 10 1 0.026
12 8 10 11 179.974
7 9 11 10 0.026
7 9 11 14 179.974
13 9 11 10 179.974
13 9 11 14 0.026
1 10 11 9 179.974
1 10 11 14 0.026
8 10 11 9 0.026
8 10 11 14 179.974
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