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3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid |
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ID: BBC/518 Supplier:Aronis SMILES:C1CCc2c(C1)cc1c(n2)sc(c1N)C(=O)O FORMULA: C12H12N2O2S
MASS: 248.3009
EXACT MASS: 248.0619486
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8250 0.0000
C 3 1.4241 0.8209 0.0000
C 4 0.8251 1.4314 1.6500 0.0000
C 5 1.4241 1.6458 1.4241 0.8250 0.0000
C 6 1.6435 1.4225 0.8203 1.4290 0.8232 0.0000
N 7 2.4648 2.1723 1.4213 2.1786 1.4237 0.8213
C 8 2.1716 2.4645 2.1723 1.4204 0.8186 1.4232
C 9 2.8441 2.9621 2.4644 2.1718 1.4200 1.6441
C 10 2.9614 2.8448 2.1718 2.4667 1.6418 1.4223
S 11 3.7867 3.6390 2.9223 3.2783 2.4551 2.2223
C 12 4.1353 4.1360 3.5013 3.5016 2.7218 2.7242
C 13 3.6383 3.7874 3.2763 2.9213 2.2201 2.4575
N 14 4.0211 4.3095 3.9039 3.2326 2.6715 3.0887
C 15 4.9568 4.9576 4.3077 4.3076 3.5395 3.5419
O 16 5.4695 5.3613 4.6423 4.8895 4.0861 3.9420
O 17 5.3607 5.4702 4.8887 4.6411 3.9397 4.0886
N 7 C 8 C 9 C 10 S 11 C 12
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N 7 0.0000
C 8 1.6447 0.0000
C 9 1.4268 0.8200 0.0000
C 10 0.8219 1.4240 0.8256 0.0000
S 11 1.5050 2.1109 1.3359 0.8256 0.0000
C 12 2.1467 2.1451 1.3359 1.3359 0.8257 0.0000
C 13 2.1133 1.5043 0.8256 1.3358 1.3358 0.8255
N 14 2.8724 1.8618 1.4707 2.1357 2.1358 1.4707
C 15 2.9257 2.9244 2.1358 2.1358 1.4708 0.8250
O 16 3.2217 3.5667 2.7497 2.5261 1.7235 1.4289
O 17 3.5684 3.2211 2.5261 2.7497 2.2089 1.4289
C 13 N 14 C 15 O 16 O 17
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C 13 0.0000
N 14 0.8251 0.0000
C 15 1.4707 1.7954 0.0000
O 16 2.2088 2.6173 0.8250 0.0000
O 17 1.7235 1.6430 0.8250 1.4289 0.0000
ATOMIC CHARGES
C 1 0.0051143059
C 2 0.0066283597
C 3 0.0455038070
C 4 0.0275619132
C 5 -0.0085115874
C 6 0.0555450210
N 7 -0.2434266359
C 8 0.0002737424
C 9 0.0409753770
C 10 0.1117849441
S 11 -0.0600682641
C 12 0.1273250860
C 13 0.1034027730
N 14 -0.1272480715
C 15 0.3950151016
O 16 -0.2399379361
O 17 -0.2399379361
BOND ANGLES
10 9 8 Car Car Car 119.846
9 8 5 Car Car Car 120.123
8 9 10 Car Car Car 119.846
9 10 11 Car Car S2 108.003
6 5 4 Car Car C3 120.227
4 1 2 C3 C3 C3 120.335
1 2 3 C3 C3 C3 119.829
4 5 6 C3 Car Car 120.227
5 6 7 Car Car Nar 119.935
15 12 13 Cac Car Car 126.008
12 13 9 Car Car Car 108.014
12 13 14 Car Car Npl 125.992
14 13 9 Npl Car Car 125.994
13 9 8 Car Car Car 132.160
13 9 10 Car Car Car 107.994
2 1 4 C3 C3 C3 120.335
9 13 14 Car Car Npl 125.994
13 12 15 Car Car Cac 126.008
12 15 16 Car Cac O.co2 120.000
12 15 17 Car Cac O.co2 120.001
17 15 16 O.co2 Cac O.co2 119.999
16 15 17 O.co2 Cac O.co2 119.999
TORSION ANGLES
10 9 8 5 0.026
13 9 8 5 179.974
9 8 5 4 179.974
9 8 5 6 0.026
8 9 10 11 179.974
8 9 10 7 0.026
13 9 10 11 0.026
13 9 10 7 179.974
2 3 6 5 0.026
2 3 6 7 179.974
8 5 4 1 179.974
6 5 4 1 0.026
4 1 2 3 0.026
8 5 6 3 179.974
8 5 6 7 0.026
4 5 6 3 0.026
4 5 6 7 179.974
9 10 11 12 0.026
7 10 11 12 179.974
10 11 12 13 0.026
10 11 12 15 179.974
11 12 13 9 0.026
11 12 13 14 179.974
15 12 13 9 179.974
15 12 13 14 0.026
12 13 9 8 179.974
12 13 9 10 0.026
14 13 9 8 0.026
14 13 9 10 179.974
2 1 4 5 0.026
3 6 7 10 179.974
5 6 7 10 0.026
11 12 15 16 0.026
11 12 15 17 179.974
13 12 15 16 179.974
13 12 15 17 0.026
6 7 10 9 0.026
6 7 10 11 179.974
1 2 3 6 0.026
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