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2-METHOXY-5-PYRIDINEBORONIC ACID
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ID: BP-10395
CAS:163105-89-3 Supplier:BroadPharm SMILES:c1([B](O)O)cnc(cc1)OC FORMULA: C6H8BNO3
MASS: 152.9436
EXACT MASS: 153.0597235
INTERATOMIC DISTANCES
C 1 B 2 N 3 C 4 C 5 C 6
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C 1 0.0000
B 2 1.3964 0.0000
N 3 2.5210 3.7890 0.0000
C 4 1.4083 2.4081 1.4993 0.0000
C 5 2.8885 4.2846 1.4228 2.5126 0.0000
C 6 1.4327 2.4634 2.8924 2.4678 2.5054 0.0000
O 7 2.4433 1.4257 4.2749 2.7760 5.1316 3.7647
O 8 2.4389 1.4294 4.9599 3.7179 5.1532 2.8362
C 9 2.5125 3.7999 2.4813 2.8803 1.4250 1.4724
O 10 4.3128 5.7088 2.4501 3.8161 1.4243 3.8119
C 11 5.1830 6.5538 3.7605 4.9833 2.4708 4.3247
O 7 O 8 C 9 O 10 C 11
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O 7 0.0000
O 8 2.4817 0.0000
C 9 4.9550 4.3085 0.0000
O 10 6.5183 6.5488 2.4678 0.0000
C 11 7.5445 7.1606 2.8523 1.4280 0.0000
ATOMIC CHARGES
C 1 0.0000000000
B 2 0.0000000000
N 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
O 7 0.0000000000
O 8 0.0000000000
C 9 0.0000000000
O 10 0.0000000000
C 11 0.0000000000
BOND ANGLES
3 5 9 Nar Car Car 121.222
5 9 6 Car Car Car 119.685
9 5 3 Car Car Nar 121.222
5 3 4 Car Nar Car 118.577
TORSION ANGLES
7 2 1 4 0.026
7 2 1 6 179.974
8 2 1 4 179.974
8 2 1 6 0.026
5 3 4 1 0.026
3 4 1 2 179.974
3 4 1 6 0.026
10 5 9 6 179.974
3 5 9 6 0.026
9 6 1 2 179.974
9 6 1 4 0.026
5 9 6 1 0.026
11 10 5 9 0.026
11 10 5 3 179.974
9 5 3 4 0.026
10 5 3 4 179.974
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