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4-GUANIDINOBENZOIC ACID HYDROCHLORIDE |
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ID: API-9402 CAS:42823-46-1 Supplier:APIchem SMILES:OC(=O)c1ccc(/N=C(/N)N)cc1 ChemMol.com FORMULA: C8H9N3O2
MASS: 179.1760
EXACT MASS: 179.0694765
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 4.5826 4.5826 0.0000
N 4 6.2450 6.0000 1.7320 0.0000
N 5 5.1962 4.5826 1.7321 1.7321 0.0000
C 6 3.6055 3.6055 1.0000 2.6457 2.0000 0.0000
C 7 1.7320 1.7320 3.0000 4.5826 3.4641 2.0000
C 8 3.0000 3.4641 1.7320 3.4641 3.0000 1.0000
C 9 3.4641 3.0000 1.7320 3.0000 1.7321 1.0000
C 10 2.0000 2.6457 2.6457 4.3589 3.6056 1.7320
C 11 2.6457 2.0000 2.6457 4.0000 2.6458 1.7320
C 12 1.0000 1.0000 4.0000 5.5678 4.3589 3.0000
C 13 5.2915 5.0000 1.0000 1.0000 1.0001 1.7320
H 14 3.3533 4.0130 1.8397 3.5192 3.3533 1.4158
H 15 4.0130 3.3533 1.8397 2.7431 1.2347 1.4158
H 16 1.7733 2.8292 3.1408 4.8708 4.2101 2.2901
H 17 2.8292 1.7733 3.1408 4.3433 2.8292 2.2901
H 18 6.7056 6.3328 2.2901 0.6201 1.8397 3.1408
H 19 6.4222 6.3328 1.8397 0.6200 2.2901 2.8292
H 20 5.7415 5.0104 2.2901 1.8397 0.6200 2.6200
H 21 4.6695 3.9755 1.8397 2.2901 0.6200 1.7733
H 22 0.6200 1.8396 5.1927 6.8428 5.7415 4.2100
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 1.7320 1.7320 0.0000
C 10 1.0000 1.0000 2.0000 0.0000
C 11 1.0000 2.0000 1.0000 1.7320 0.0000
C 12 1.0000 2.6457 2.6457 1.7320 1.7320 0.0000
C 13 3.6055 2.6457 2.0000 3.4641 3.0000 4.5826
H 14 2.2901 0.6201 2.2901 1.4158 2.6200 3.1408
H 15 2.2901 2.2901 0.6201 2.6200 1.4158 3.1408
H 16 1.4158 1.4158 2.6200 0.6201 2.2901 1.8397
H 17 1.4158 2.6200 1.4158 2.2901 0.6201 1.8397
H 18 5.0104 4.0130 3.3533 4.8708 4.3433 5.9770
H 19 4.8212 3.5191 3.3533 4.4726 4.3433 5.8193
H 20 4.0130 3.6200 2.2901 4.2100 3.1408 4.8708
H 21 2.9436 2.7431 1.2347 3.2069 2.0699 3.7980
H 22 2.2901 3.6200 4.0130 2.6200 3.1407 1.4158
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 2.8292 0.0000
H 15 1.7733 2.8060 0.0000
H 16 4.0130 1.6200 3.2401 0.0000
H 17 3.3533 3.2401 1.6200 2.8060 0.0000
H 18 1.4158 4.1078 3.0000 5.4054 4.6200 0.0000
H 19 1.4158 3.4641 3.1864 4.9340 4.7432 1.0739
H 20 1.4158 3.9666 1.7320 4.8185 3.2380 1.7320
H 21 1.4158 3.1865 0.6582 3.8243 2.2146 2.4522
H 22 5.8808 3.9665 4.5380 2.3716 3.2380 7.2920
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 2.4522 0.0000
H 21 2.8059 1.0739 0.0000
H 22 7.0323 6.2700 5.1962 0.0000
ATOMIC CHARGES
O 1 -0.4771244593
O 2 -0.2451308139
N 3 -0.0733857957
N 4 -0.2889073947
N 5 -0.2889073947
C 6 0.1420067845
C 7 0.0590485246
C 8 -0.0188471978
C 9 -0.0188471978
C 10 -0.0444090952
C 11 -0.0444090952
C 12 0.3368045274
C 13 0.3820718944
H 14 0.0653241766
H 15 0.0653241766
H 16 0.0626726065
H 17 0.0626726065
H 18 0.2546587490
H 19 0.2546587490
H 20 0.2546587490
H 21 0.2546587490
H 22 0.2954081512
BOND ANGLES
22 1 12 HO O3 C2 120.001
12 1 22 C2 O3 HO 120.001
13 3 6 C+ Ng+ Car 120.001
3 6 8 Ng+ Car Car 120.001
3 6 9 Ng+ Car Car 120.001
6 3 13 Car Ng+ C+ 120.001
18 4 13 HC Ng+ C+ 119.997
19 4 13 HC Ng+ C+ 120.002
13 4 18 C+ Ng+ HC 119.997
19 4 18 HC Ng+ HC 120.001
13 4 19 C+ Ng+ HC 120.002
18 4 19 HC Ng+ HC 120.001
20 5 13 HC Ng+ C+ 120.000
21 5 13 HC Ng+ C+ 119.998
13 5 20 C+ Ng+ HC 120.000
21 5 20 HC Ng+ HC 120.002
13 5 21 C+ Ng+ HC 119.998
20 5 21 HC Ng+ HC 120.002
9 6 8 Car Car Car 119.999
6 8 10 Car Car Car 120.001
6 8 14 Car Car HC 120.002
8 6 9 Car Car Car 119.999
6 9 11 Car Car Car 120.001
6 9 15 Car Car HC 120.002
11 7 10 Car Car Car 119.999
7 10 16 Car Car HC 120.002
12 7 10 C2 Car Car 120.001
7 10 16 Car Car HC 120.002
10 7 11 Car Car Car 119.999
7 11 17 Car Car HC 120.002
12 7 11 C2 Car Car 120.001
7 11 17 Car Car HC 120.002
10 7 12 Car Car C2 120.001
11 7 12 Car Car C2 120.001
14 8 10 HC Car Car 119.997
8 10 16 Car Car HC 119.997
10 8 14 Car Car HC 119.997
15 9 11 HC Car Car 119.997
9 11 17 Car Car HC 119.997
11 9 15 Car Car HC 119.997
TORSION ANGLES
22 1 12 2 0.026
22 1 12 7 179.974
13 3 6 8 179.974
13 3 6 9 0.026
6 3 13 4 179.974
6 3 13 5 0.026
18 4 13 3 179.974
18 4 13 5 0.026
19 4 13 3 0.026
19 4 13 5 179.974
20 5 13 3 179.974
20 5 13 4 0.026
21 5 13 3 0.026
21 5 13 4 179.974
3 6 8 10 179.974
3 6 8 14 0.026
9 6 8 10 0.026
9 6 8 14 179.974
3 6 9 11 179.974
3 6 9 15 0.026
8 6 9 11 0.026
8 6 9 15 179.974
11 7 10 8 0.026
11 7 10 16 179.974
12 7 10 8 179.974
12 7 10 16 0.026
10 7 11 9 0.026
10 7 11 17 179.974
12 7 11 9 179.974
12 7 11 17 0.026
10 7 12 1 0.026
10 7 12 2 179.974
11 7 12 1 179.974
11 7 12 2 0.026
6 8 10 7 0.026
6 8 10 16 179.974
14 8 10 7 179.974
14 8 10 16 0.026
6 9 11 7 0.026
6 9 11 17 179.974
15 9 11 7 179.974
15 9 11 17 0.026
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