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4,4'-(1,1-cyclohexanediyl)dianiline |
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ID: BBC/386 CAS:3282-99-3 Supplier:Aronis SMILES:C1(c2ccc(N)cc2)(c2ccc(N)cc2)CCCCC1 FORMULA: C18H22N2
MASS: 266.3807
EXACT MASS: 266.1782987
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.3287 0.0000
C 3 1.3256 2.3000 0.0000
C 4 2.3168 1.3484 3.5309 0.0000
C 5 2.3031 1.3251 2.6646 2.3122 0.0000
C 6 2.3013 2.6606 1.3291 4.0091 2.3166 0.0000
C 7 2.2875 3.5018 1.3158 4.6044 3.9804 2.2884
C 8 3.9755 4.7809 2.6498 6.0976 4.6041 2.2875
C 9 4.0079 2.6792 4.8145 2.3175 2.3167 4.6333
N 10 5.3310 4.0022 6.1072 3.5257 3.5264 5.8179
N 11 5.3063 6.0828 3.9806 7.4103 5.7987 3.5065
C 12 3.4974 4.5875 2.2875 5.7915 4.7887 2.6456
C 13 3.5316 2.3175 4.0016 2.6833 1.3371 3.5335
C 14 3.5070 3.9806 2.2956 5.3290 3.5236 1.3200
C 15 3.5248 2.3126 4.6126 1.3272 2.6613 4.8083
C 16 1.3158 1.3126 2.6415 1.3329 2.6377 3.5007
C 17 1.3267 2.6554 1.3209 3.5275 3.5160 2.6500
C 18 2.2957 2.6500 3.5071 2.2910 3.9751 4.5970
C 19 2.3020 3.5144 2.6584 3.9894 4.6050 3.9875
C 20 2.6625 3.5157 3.5209 3.5105 4.7911 4.7971
C 7 C 8 C 9 N 10 N 11 C 12
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C 7 0.0000
C 8 2.2978 0.0000
C 9 6.0993 6.9209 0.0000
N 10 7.4029 8.0950 1.3231 0.0000
N 11 3.5121 1.3308 8.1046 9.2251 0.0000
C 12 1.3194 1.3375 7.0434 8.3060 2.3092 0.0000
C 13 5.3175 5.7953 1.3484 2.3127 6.9125 6.0930
C 14 2.6458 1.3194 5.8153 6.9251 2.3000 2.2977
C 15 5.7880 7.0341 1.3377 2.3103 8.3059 6.9001
C 16 3.4934 5.2913 3.5236 4.7960 6.6221 4.7619
C 17 1.3149 3.5016 5.3346 6.6577 4.7766 2.6342
C 18 3.9719 6.0744 4.6084 5.7943 7.3841 5.2913
C 19 2.3024 4.6002 6.1057 7.4092 5.7869 3.5016
C 20 3.5197 5.7936 5.8025 7.0362 7.0318 4.7824
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 4.6125 0.0000
C 15 2.3210 6.0987 0.0000
C 16 3.5175 4.7678 2.6597 0.0000
C 17 4.8039 3.5010 4.7980 2.2959 0.0000
C 18 4.7982 5.7777 3.5097 1.3375 2.6571 0.0000
C 19 5.8075 4.7861 5.3165 2.6571 1.3375 2.2959
C 20 5.8066 5.7917 4.7862 2.3101 2.3163 1.3242
C 19 C 20
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C 19 0.0000
C 20 1.3350 0.0000
ATOMIC CHARGES
C 1 0.0376873016
C 2 -0.0189425806
C 3 -0.0189425806
C 4 -0.0025932445
C 5 -0.0025932445
C 6 -0.0025932445
C 7 -0.0025932445
C 8 0.0890728299
C 9 0.0890728299
N 10 -0.1280575260
N 11 -0.1280575260
C 12 0.0177430522
C 13 0.0177430522
C 14 0.0177430522
C 15 0.0177430522
C 16 0.0081121410
C 17 0.0081121410
C 18 0.0006509454
C 19 0.0006509454
C 20 0.0000418481
BOND ANGLES
8 14 6 Car Car Car 120.154
14 6 3 Car Car Car 120.126
9 15 4 Car Car Car 120.837
15 4 2 Car Car Car 119.608
18 20 19 C3 C3 C3 119.399
20 19 17 C3 C3 C3 120.164
19 20 18 C3 C3 C3 119.399
20 18 16 C3 C3 C3 120.436
6 14 8 Car Car Car 120.154
14 8 12 Car Car Car 119.721
4 15 9 Car Car Car 120.837
15 9 13 Car Car Car 119.555
TORSION ANGLES
4 2 1 3 179.974
4 2 1 16 0.026
4 2 1 17 179.974
5 2 1 3 0.026
5 2 1 16 179.974
5 2 1 17 0.026
6 3 1 2 0.026
6 3 1 16 0.026
6 3 1 17 179.974
7 3 1 2 179.974
7 3 1 16 179.974
7 3 1 17 0.026
15 4 2 1 179.974
15 4 2 5 0.026
13 5 2 1 179.974
13 5 2 4 0.026
14 6 3 1 179.974
14 6 3 7 0.026
12 7 3 1 179.974
12 7 3 6 0.026
11 8 12 7 179.974
14 8 12 7 0.026
10 9 13 5 179.974
15 9 13 5 0.026
8 12 7 3 0.026
9 13 5 2 0.026
8 14 6 3 0.026
9 15 4 2 0.026
18 16 1 2 179.974
18 16 1 3 179.974
18 16 1 17 0.026
19 17 1 2 179.974
19 17 1 3 179.974
19 17 1 16 0.026
20 18 16 1 0.026
20 19 17 1 0.026
18 20 19 17 0.026
19 20 18 16 0.026
6 14 8 12 0.026
6 14 8 11 179.974
4 15 9 13 0.026
4 15 9 10 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
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