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5-Bromoindole-3-carboxaldehyde |
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ID: API-42730 CAS:877-03-2 Supplier:APIchem SMILES:Brc1cc2c([nH]cc2C=O)cc1 ChemMol.com FORMULA: C9H6BrNO
MASS: 224.0540
EXACT MASS: 222.9632758
INTERATOMIC DISTANCES
Br 1 O 2 N 3 C 4 C 5 C 6
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Br 1 0.0000
O 2 4.9282 0.0000
N 3 3.9774 3.0519 0.0000
C 4 2.6458 2.6707 1.6118 0.0000
C 5 3.0000 3.3250 0.9941 1.0000 0.0000
C 6 3.5497 1.7320 1.6095 0.9941 1.6117 0.0000
C 7 4.2473 2.0845 0.9941 1.6094 1.6094 0.9940
C 8 1.7320 3.2471 2.5577 1.0001 1.7321 1.8228
C 9 2.6457 4.2883 1.8228 1.7321 1.0001 2.5576
C 10 1.0000 4.2281 2.9792 1.7321 2.0000 2.6956
C 11 1.7320 4.6690 2.6956 2.0000 1.7321 2.9792
C 12 3.9283 1.0000 2.5788 1.7763 2.5818 1.0000
H 13 4.4380 3.5301 0.6200 2.2101 1.4479 2.2072
H 14 4.8521 1.9633 1.4479 2.2072 2.2072 1.4478
H 15 1.8396 3.1202 3.0272 1.4158 2.2901 1.9872
H 16 3.1407 4.7377 1.9872 2.2901 1.4158 3.0271
H 17 1.8397 5.2887 3.2152 2.6200 2.2901 3.5979
H 18 3.6497 1.4158 3.0233 1.9124 2.8444 1.4158
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.5962 0.0000
C 9 2.5962 2.0000 0.0000
C 10 3.3000 1.0000 1.7320 0.0000
C 11 3.3000 1.7320 1.0000 1.0000 0.0000
C 12 1.7763 2.2533 3.4783 3.2419 3.7443 0.0000
H 13 1.4479 3.1227 2.0433 3.4394 3.0069 3.1515
H 14 0.6200 3.1774 3.1774 3.9140 3.9140 1.9693
H 15 2.8922 0.6200 2.6200 1.4158 2.2901 2.1273
H 16 2.8922 2.6200 0.6200 2.2901 1.4158 3.9874
H 17 3.8842 2.2900 1.4157 1.4158 0.6200 4.3603
H 18 2.3207 2.0978 3.6425 3.0947 3.7431 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.7221 0.0000
H 15 3.6200 3.4235 0.0000
H 16 2.0176 3.4235 3.2400 0.0000
H 17 3.4575 4.4924 2.8059 1.6199 0.0000
H 18 3.6229 2.5733 1.8101 4.2001 4.3410 0.0000
ATOMIC CHARGES
Br 1 -0.0502708250
O 2 -0.2956300024
N 3 -0.3599666558
C 4 0.0109032985
C 5 0.0472093466
C 6 0.0391917154
C 7 0.0129612459
C 8 -0.0379286505
C 9 -0.0367368527
C 10 0.0185835267
C 11 -0.0457836413
C 12 0.1522091813
H 13 0.1653546823
H 14 0.0813962308
H 15 0.0635270460
H 16 0.0638540612
H 17 0.0629191377
H 18 0.1082071553
BOND ANGLES
7 3 5 Car Nar Car 108.092
3 5 9 Nar Car Car 132.147
13 3 5 HC Nar Car 125.954
3 5 9 Nar Car Car 132.147
5 3 7 Car Nar Car 108.092
3 7 14 Nar Car HC 125.948
13 3 7 HC Nar Car 125.953
3 7 14 Nar Car HC 125.948
5 3 13 Car Nar HC 125.954
7 3 13 Car Nar HC 125.953
6 4 5 Car Car Car 107.850
4 5 9 Car Car Car 119.998
8 4 5 Car Car Car 119.998
4 5 9 Car Car Car 119.998
5 4 6 Car Car Car 107.850
4 6 7 Car Car Car 108.101
4 6 12 Car Car C2 125.951
8 4 6 Car Car Car 132.152
4 6 7 Car Car Car 108.101
4 6 12 Car Car C2 125.951
5 4 8 Car Car Car 119.998
4 8 10 Car Car Car 120.001
4 8 15 Car Car HC 119.998
6 4 8 Car Car Car 132.152
4 8 10 Car Car Car 120.001
4 8 15 Car Car HC 119.998
12 6 7 C2 Car Car 125.947
6 7 14 Car Car HC 125.951
7 6 12 Car Car C2 125.947
6 12 18 Car C2 HC 119.997
15 8 10 HC Car Car 120.001
8 10 11 Car Car Car 120.001
10 8 15 Car Car HC 120.001
16 9 11 HC Car Car 120.001
9 11 17 Car Car HC 119.998
11 9 16 Car Car HC 120.001
TORSION ANGLES
7 3 5 4 0.026
7 3 5 9 179.974
13 3 5 4 179.974
13 3 5 9 0.026
5 3 7 6 0.026
5 3 7 14 179.974
13 3 7 6 179.974
13 3 7 14 0.026
6 4 5 3 0.026
6 4 5 9 179.974
8 4 5 3 179.974
8 4 5 9 0.026
5 4 6 7 0.026
5 4 6 12 179.974
8 4 6 7 179.974
8 4 6 12 0.026
5 4 8 10 0.026
5 4 8 15 179.974
6 4 8 10 179.974
6 4 8 15 0.026
3 5 9 11 179.974
3 5 9 16 0.026
4 5 9 11 0.026
4 5 9 16 179.974
4 6 7 3 0.026
4 6 7 14 179.974
12 6 7 3 179.974
12 6 7 14 0.026
4 6 12 2 179.974
4 6 12 18 0.026
7 6 12 2 0.026
7 6 12 18 179.974
4 8 10 1 179.974
4 8 10 11 0.026
15 8 10 1 0.026
15 8 10 11 179.974
5 9 11 10 0.026
5 9 11 17 179.974
16 9 11 10 179.974
16 9 11 17 0.026
1 10 11 9 179.974
1 10 11 17 0.026
8 10 11 9 0.026
8 10 11 17 179.974
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