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BISPHENOL A |
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ID: 318 CAS:80-05-7 Supplier:Aromsyn Co., Ltd. SMILES:C(c1ccc(cc1)O)(c1ccc(cc1)O)(C)C FORMULA: C15H16O2
MASS: 228.2863
EXACT MASS: 228.1150298
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.3138 0.0000
C 3 1.3302 2.0792 0.0000
C 4 2.2782 1.3333 3.3485 0.0000
C 5 2.2764 1.3029 2.3044 2.2869 0.0000
C 6 2.3029 3.3525 1.3371 4.5417 3.6249 0.0000
C 7 2.2842 2.3044 1.3030 3.6213 1.7375 2.2895
C 8 3.9578 2.6442 4.4813 2.2881 2.2993 5.8179
C 9 3.9743 4.4813 2.6442 5.8141 4.0282 2.2865
C 10 3.5114 4.3686 2.2988 5.6469 4.3033 1.3269
C 11 3.4969 3.6279 2.2766 4.9378 2.9023 2.6405
C 12 3.5036 2.3113 4.3812 1.3401 2.6547 5.6634
C 13 3.4900 2.2798 3.6347 2.6388 1.3317 4.9484
O 14 5.2969 3.9834 5.7802 3.5084 3.5286 7.1168
O 15 5.3034 5.7687 3.9733 7.1016 5.1946 3.4992
C 16 1.3132 1.8024 2.6326 1.8842 3.0875 3.4075
C 17 1.3271 2.6326 1.8024 3.4037 3.5510 1.8872
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 4.0281 0.0000
C 9 2.2994 6.2958 0.0000
C 10 2.6431 6.5952 1.3071 0.0000
C 11 1.3251 5.0916 1.3286 2.2804 0.0000
C 12 4.3155 1.3088 6.6075 6.6500 5.5500 0.0000
C 13 2.9103 1.3208 5.1000 5.5460 3.8458 2.2829
O 14 5.2068 1.3392 7.4105 7.8246 6.1448 2.2798
O 15 3.5167 7.3979 1.3291 2.2798 2.3071 7.8246
C 16 3.5510 4.0771 5.2698 4.6975 4.8000 3.2210
C 17 3.0875 5.2698 4.0771 3.2114 4.0305 4.7088
C 13 O 14 O 15 C 16 C 17
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C 13 0.0000
O 14 2.3113 0.0000
O 15 6.1406 8.4250 0.0000
C 16 4.0327 5.3588 6.5977 0.0000
C 17 4.8049 6.6074 5.3509 1.7708 0.0000
ATOMIC CHARGES
C 1 0.0377311983
C 2 -0.0188240511
C 3 -0.0188240511
C 4 -0.0006951807
C 5 -0.0006951807
C 6 -0.0006951807
C 7 -0.0006951807
C 8 0.1957255149
C 9 0.1957255149
C 10 0.0417153716
C 11 0.0417153716
C 12 0.0417153716
C 13 0.0417153716
O 14 -0.2865704853
O 15 -0.2865704853
C 16 0.0087630404
C 17 0.0087630404
BOND ANGLES
12 8 13 Car Car Car 120.492
8 13 5 Car Car Car 120.191
10 9 11 Car Car Car 119.807
9 11 7 Car Car Car 120.112
11 9 10 Car Car Car 119.807
9 10 6 Car Car Car 120.476
13 8 12 Car Car Car 120.492
8 12 4 Car Car Car 119.489
TORSION ANGLES
4 2 1 3 179.974
4 2 1 16 0.026
4 2 1 17 0.026
5 2 1 3 0.026
5 2 1 16 179.974
5 2 1 17 179.974
6 3 1 2 179.974
6 3 1 16 0.026
6 3 1 17 0.026
7 3 1 2 0.026
7 3 1 16 179.974
7 3 1 17 179.974
12 4 2 1 179.974
12 4 2 5 0.026
13 5 2 1 179.974
13 5 2 4 0.026
10 6 3 1 179.974
10 6 3 7 0.026
11 7 3 1 179.974
11 7 3 6 0.026
14 8 13 5 179.974
12 8 13 5 0.026
15 9 11 7 179.974
10 9 11 7 0.026
9 10 6 3 0.026
9 11 7 3 0.026
8 12 4 2 0.026
8 13 5 2 0.026
11 9 10 6 0.026
15 9 10 6 179.974
13 8 12 4 0.026
14 8 12 4 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
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