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Benzotriazole-1-carboxamidinium tosylate |
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ID: 6705 CAS:163853-10-9 Supplier:SYNCHEM OHG SMILES:c1ccc2c(c1)nnn2C(=N)[NH2+].c1(ccc(cc1)C)S(=O)(=O)[O-] FORMULA: C14H14N5O3S
MASS: 332.3577
EXACT MASS: 332.0817353
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4310 0.8255 0.0000
C 4 0.8229 1.4305 1.6530 0.0000
C 5 1.4273 1.6525 1.4341 0.8241 0.0000
C 6 1.6477 1.4286 0.8269 1.4278 0.8264 0.0000
N 7 2.4621 2.2288 1.5087 2.1160 1.3372 0.8265
N 8 2.7301 2.7326 2.1525 2.1506 1.3373 1.3374
N 9 2.2283 2.4665 2.1206 1.5091 0.8264 1.3372
C 10 3.0926 2.6781 1.8622 2.8747 2.1372 1.4716
N 11 3.1311 2.5290 1.7246 3.1298 2.5273 1.7239
N 12 3.8559 3.4920 2.6822 3.5439 2.7511 2.2097
C 13 5.8336 5.7761 5.0783 5.2122 4.4260 4.3475
C 14 6.0057 5.8336 5.0770 5.4670 4.6514 4.4249
C 15 6.8095 6.6068 5.8336 6.2858 5.4679 5.2115
C 16 7.3920 7.2532 6.5044 6.8135 6.0103 5.8368
C 17 7.2490 7.2034 6.5021 6.6067 5.8336 5.7748
C 18 6.5000 6.5013 5.8323 5.8336 5.0767 5.0760
S 19 5.0773 5.0786 4.4249 4.4262 3.6570 3.6561
O 20 4.3431 4.4223 3.8354 3.6546 2.9158 3.0294
O 21 5.4806 5.5887 5.0023 4.7617 4.0560 4.1983
O 22 4.7858 4.6617 3.9387 4.2298 3.4166 3.2378
C 23 8.1846 8.0172 7.2534 7.6218 6.8140 6.6102
N 7 N 8 N 9 C 10 N 11 N 12
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N 7 0.0000
N 8 0.8266 0.0000
N 9 1.3372 0.8265 0.0000
C 10 0.8251 1.4716 2.1371 0.0000
N 11 1.4289 2.2097 2.7510 0.8250 0.0000
N 12 1.4290 1.7239 2.5273 0.8250 1.4289 0.0000
C 13 3.5704 3.1037 3.7232 3.4652 4.1964 2.7762
C 14 3.6063 3.3164 4.0414 3.3118 3.9439 2.5271
C 15 4.3876 4.1355 4.8665 4.0250 4.5902 3.2131
C 16 5.0244 4.6740 5.3452 4.7410 5.3520 3.9478
C 17 4.9953 4.5218 5.1048 4.8467 5.5383 4.1094
C 18 4.3248 3.7876 4.3261 4.2718 5.0143 3.5973
S 19 2.9236 2.3612 2.9255 2.9697 3.7601 2.4111
O 20 2.3868 1.6939 2.1456 2.6423 3.4663 2.2968
O 21 3.5389 2.8628 3.2594 3.7023 4.5119 3.2065
O 22 2.4377 2.0799 2.8051 2.3021 3.0477 1.6462
C 23 5.7911 5.4768 6.1616 5.4552 6.0176 4.6446
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.8274 0.0000
C 15 1.4310 0.8255 0.0000
C 16 1.6520 1.4312 0.8271 0.0000
C 17 1.4273 1.6525 1.4341 0.8305 0.0000
C 18 0.8229 1.4305 1.6530 1.4326 0.8241 0.0000
S 19 0.8249 1.4303 2.1842 2.4769 2.1804 1.4264
O 20 1.6525 2.1857 2.9780 3.3045 2.9748 2.1831
O 21 1.1670 1.9776 2.5764 2.6116 2.0628 1.2409
O 22 1.1645 1.2392 2.0627 2.6073 2.5700 1.9709
C 23 2.4770 2.1854 1.4316 0.8251 1.4345 2.1864
S 19 O 20 O 21 O 22 C 23
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S 19 0.0000
O 20 0.8276 0.0000
O 21 0.8249 1.1689 0.0000
O 22 0.8250 1.1699 1.6500 0.0000
C 23 3.3020 4.1295 3.4041 3.4004 0.0000
ATOMIC CHARGES
C 1 0.0017979730
C 2 0.0030743569
C 3 0.0375665287
C 4 0.0239671154
C 5 0.1386173680
C 6 0.1679951016
N 7 -0.0754987491
N 8 0.0057645580
N 9 -0.1139620842
C 10 0.5309706655
N 11 0.1348535830
N 12 0.1348535830
C 13 0.0932946371
C 14 0.0170002014
C 15 -0.0029715059
C 16 -0.0217716235
C 17 -0.0029715059
C 18 0.0170002014
S 19 -0.0499994532
O 20 -0.7201331024
O 21 -0.1802377524
O 22 -0.1802377524
C 23 0.0310276558
BOND ANGLES
12 10 11 Ng+ C2 Ng+ 120.004
4 5 6 Car Car Car 119.777
5 6 7 Car Car Nar 107.999
11 10 12 Ng+ C2 Ng+ 120.004
19 13 14 Sac Car Car 119.911
13 14 15 Car Car Car 119.936
23 16 17 C3 Car Car 120.102
16 17 18 Car Car Car 119.956
10 7 8 C2 Nar Nar 125.994
7 8 9 Nar Nar Nar 107.985
14 13 19 Car Car Sac 119.911
13 19 20 Car Sac O- 179.918
13 19 21 Car Sac O2 90.040
13 19 22 Car Sac O2 89.788
21 19 20 O2 Sac O- 90.042
22 19 20 O2 Sac O- 90.130
20 19 21 O- Sac O2 90.042
22 19 21 O2 Sac O2 179.829
6 5 4 Car Car Car 119.777
5 4 1 Car Car Car 120.135
20 19 22 O- Sac O2 90.130
21 19 22 O2 Sac O2 179.829
8 7 10 Nar Nar C2 125.994
7 10 11 Nar C2 Ng+ 119.994
7 10 12 Nar C2 Ng+ 120.002
17 16 23 Car Car C3 120.102
TORSION ANGLES
5 4 1 2 0.026
9 5 6 3 179.974
9 5 6 7 0.026
4 5 6 3 0.026
4 5 6 7 179.974
4 1 2 3 0.026
18 13 14 15 0.026
19 13 14 15 179.974
1 2 3 6 0.026
13 14 15 16 0.026
2 3 6 5 0.026
2 3 6 7 179.974
14 15 16 17 0.026
14 15 16 23 179.974
15 16 17 18 0.026
23 16 17 18 179.974
5 6 7 8 0.026
5 6 7 10 179.974
3 6 7 8 179.974
3 6 7 10 0.026
16 17 18 13 0.026
17 18 13 14 0.026
17 18 13 19 179.974
6 7 8 9 0.026
10 7 8 9 179.974
14 13 19 20 0.026
14 13 19 21 179.974
14 13 19 22 0.026
18 13 19 20 179.974
18 13 19 21 0.026
18 13 19 22 179.974
7 8 9 5 0.026
8 9 5 6 0.026
8 9 5 4 179.974
6 5 4 1 0.026
9 5 4 1 179.974
6 7 10 11 0.026
6 7 10 12 179.974
8 7 10 11 179.974
8 7 10 12 0.026
CHIRAL ATOMS
N 7 is chiral: counterclockwise
S 19 is chiral: counterclockwise
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