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8-isobutoxy-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride |
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ID: BBC/392 Supplier:Aronis SMILES:n12c3c(c4c1ccc(c4)OCC(C)C)CCCC3NCC2.Cl FORMULA: C18H25ClN2O
MASS: 320.8569
EXACT MASS: 320.1655411
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.2905 0.0000
C 3 2.2458 1.2977 0.0000
C 4 2.3441 2.0953 1.3013 0.0000
C 5 1.2783 2.0783 2.3439 1.7059 0.0000
C 6 2.4019 3.3726 3.5502 2.6098 1.2992 0.0000
C 7 2.2368 1.2926 2.2392 3.3179 3.3000 4.5647
C 8 3.5411 3.3815 2.4183 1.2905 2.6108 3.0115
N 9 2.5863 2.2422 3.4255 4.3316 3.8462 4.9708
C 10 1.2845 2.2347 3.4213 3.6273 2.3374 3.0890
C 11 4.0077 4.2263 3.5122 2.2284 2.8126 2.6092
C 12 3.4253 2.2457 1.2904 2.3692 3.6336 4.8201
O 13 5.2794 5.3714 4.4805 3.2893 4.1105 3.8597
C 14 3.4997 4.2261 4.0246 2.8116 2.2404 1.2934
C 15 2.2480 2.5928 3.8905 4.4633 3.4860 4.3767
Cl 16 5.4766 4.8009 5.6368 6.8141 6.6951 7.8776
C 17 6.2067 6.4755 5.6906 4.4444 4.9620 4.3984
C 18 3.8832 2.5928 2.2457 3.5090 4.4526 5.7245
C 19 3.4287 2.2500 2.5903 3.8718 4.3228 5.6203
C 20 7.4417 7.6161 6.7254 5.5403 6.2167 5.6961
C 21 8.4296 8.7218 7.9057 6.6797 7.1705 6.4790
C 22 7.8478 7.8084 6.7623 5.7169 6.7053 6.4137
C 7 C 8 N 9 C 10 C 11 C 12
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C 7 0.0000
C 8 4.5763 0.0000
N 9 1.2959 5.6208 0.0000
C 10 2.5868 4.8021 2.2468 0.0000
C 11 5.4992 1.2912 6.3918 5.1498 0.0000
C 12 2.5895 3.1254 3.8854 4.4803 4.3773 0.0000
O 13 6.6071 2.0628 7.5842 6.4458 1.3048 5.1067
C 14 5.4976 2.6124 6.0824 4.3453 1.7089 5.1802
C 15 2.2425 5.7243 1.2905 1.3120 6.2555 4.6722
Cl 16 3.5144 8.0428 2.9334 5.1342 9.0119 5.4638
C 17 7.7434 3.2974 8.6384 7.2775 2.2506 6.3889
C 18 2.2369 4.4049 3.4173 4.6627 5.6293 1.3079
C 19 1.3023 4.9940 2.2468 3.8891 6.0973 2.2450
C 20 8.8582 4.3077 9.8162 8.5445 3.4400 7.2720
C 21 9.9867 5.4923 10.8831 9.4591 4.4975 8.5168
C 22 8.9793 4.4273 10.0481 9.0368 3.9045 7.0807
O 13 C 14 C 15 Cl 16 C 17 C 18
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O 13 0.0000
C 14 2.7817 0.0000
C 15 7.5254 5.6079 0.0000
Cl 16 10.0943 8.9325 3.9407 0.0000
C 17 1.3005 3.1402 8.4447 11.2526 0.0000
C 18 6.4090 6.2703 4.4793 4.3601 7.6857 0.0000
C 19 7.0552 6.4028 3.4291 3.2194 8.2792 1.2816
C 20 2.2520 4.4380 9.6874 12.3459 1.2985 8.5799
C 21 3.4327 5.1867 10.6563 13.4928 2.2469 9.8236
C 22 2.5998 5.2391 10.0848 12.3863 2.2550 8.3712
C 19 C 20 C 21 C 22
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C 19 0.0000
C 20 9.2886 0.0000
C 21 10.4863 1.2877 0.0000
C 22 9.2287 1.3089 2.2446 0.0000
ATOMIC CHARGES
N 1 -0.3281803535
C 2 0.0489470075
C 3 -0.0076953556
C 4 0.0159528108
C 5 0.0596034515
C 6 0.0202810162
C 7 0.1104023009
C 8 0.0380535031
N 9 -0.2115110567
C 10 0.1245182712
C 11 0.1386365125
C 12 0.0276374416
O 13 -0.4754638477
C 14 0.0383783178
C 15 0.1134828110
Cl 16 0.0000000000
C 17 0.2052789769
C 18 0.0065469049
C 19 0.0237168886
C 20 0.0437556405
C 21 0.0038293792
C 22 0.0038293792
BOND ANGLES
3 4 5 Car Car Car 101.571
4 5 1 Car Car Nar 102.593
7 9 15 C3 N3 C3 120.232
9 15 10 N3 C3 C3 119.382
8 11 14 Car Car Car 120.459
11 14 6 Car Car Car 120.066
12 18 19 C3 C3 C3 120.214
18 19 7 C3 C3 C3 119.929
5 4 3 Car Car Car 101.571
4 3 2 Car Car Car 107.450
15 9 7 C3 N3 C3 120.232
9 7 2 N3 C3 Car 120.043
14 11 8 Car Car Car 120.459
11 8 4 Car Car Car 119.347
19 18 12 C3 C3 C3 120.214
18 12 3 C3 C3 Car 119.599
TORSION ANGLES
3 2 1 5 0.026
3 2 1 10 179.974
7 2 1 5 179.974
7 2 1 10 0.026
12 3 2 1 179.974
12 3 2 7 0.026
4 3 2 1 0.026
4 3 2 7 179.974
8 4 5 1 179.974
8 4 5 6 0.026
3 4 5 1 0.026
3 4 5 6 179.974
4 5 1 2 0.026
4 5 1 10 179.974
6 5 1 2 179.974
6 5 1 10 0.026
14 6 5 4 0.026
14 6 5 1 179.974
19 7 2 1 179.974
19 7 2 3 0.026
9 7 2 1 0.026
9 7 2 3 179.974
11 8 4 5 0.026
11 8 4 3 179.974
7 9 15 10 0.026
15 10 1 2 0.026
15 10 1 5 179.974
13 11 14 6 179.974
8 11 14 6 0.026
18 12 3 2 0.026
18 12 3 4 179.974
17 13 11 14 0.026
17 13 11 8 179.974
11 14 6 5 0.026
9 15 10 1 0.026
20 17 13 11 179.974
12 18 19 7 0.026
18 19 7 2 0.026
18 19 7 9 179.974
21 20 17 13 179.974
22 20 17 13 0.026
5 4 3 2 0.026
5 4 3 12 179.974
8 4 3 2 179.974
8 4 3 12 0.026
15 9 7 2 0.026
15 9 7 19 179.974
14 11 8 4 0.026
13 11 8 4 179.974
19 18 12 3 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 20 is chiral: counterclockwise
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