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2,6-DIMETHOXY-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-PYRIDINE
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ID: BP-10504
CAS:214360-59-5 Supplier:BroadPharm SMILES:[B]1(c2c(nc(cc2)OC)OC)OC(C(O1)(C)C)(C)C FORMULA: C13H20BNO4
MASS: 265.1132
EXACT MASS: 265.1485385
INTERATOMIC DISTANCES
B 1 C 2 O 3 O 4 C 5 C 6
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B 1 0.0000
C 2 1.5505 0.0000
O 3 1.5312 2.7286 0.0000
O 4 1.5380 2.7483 2.5091 0.0000
C 5 2.5033 4.0078 1.5934 2.5019 0.0000
C 6 2.5226 4.0241 2.5574 1.5649 1.5566 0.0000
C 7 2.6993 1.5750 4.1390 3.2251 5.1704 4.7551
N 8 4.1557 2.7443 5.4711 4.8156 6.6582 6.3388
C 9 2.7250 1.5784 3.2375 4.1731 4.7866 5.2216
C 10 4.6978 3.1474 5.7152 5.7264 7.1261 7.1332
C 11 4.1457 2.7250 4.7935 5.4720 6.3333 6.6682
O 12 3.1001 2.6869 4.6279 2.8358 5.2302 4.3727
C 13 3.7131 5.0568 2.3330 4.0123 1.5301 3.0126
C 14 4.0252 5.5462 3.0693 3.7171 1.5432 2.2900
C 15 3.7091 5.0505 4.0383 2.3048 2.9928 1.5026
C 16 3.9882 5.5099 3.7087 3.0086 2.2399 1.4948
O 17 6.2778 4.7274 7.2677 7.2734 8.7003 8.7033
C 18 2.6601 3.0742 4.0177 1.6777 4.1775 3.0442
C 19 7.1979 5.6775 7.9579 8.3683 9.4846 9.7009
C 7 N 8 C 9 C 10 C 11 O 12
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C 7 0.0000
N 8 1.5908 0.0000
C 9 2.7227 3.1500 0.0000
C 10 2.7250 1.5692 2.7102 0.0000
C 11 3.1474 2.7319 1.5566 1.5750 0.0000
O 12 1.5287 2.7003 4.1204 4.1212 4.6762 0.0000
C 13 6.4067 7.7936 5.4509 8.0257 6.9956 6.6576
C 14 6.6503 8.1680 6.3012 8.6692 7.8542 6.5464
C 15 5.3973 6.9724 6.4258 8.0006 7.7710 4.5905
C 16 6.2289 7.8171 6.6445 8.6272 8.1233 5.7191
O 17 4.1651 2.7125 4.1569 1.5800 2.7381 5.4126
C 18 2.6501 4.1070 4.6524 5.3750 5.5963 1.5371
C 19 5.4378 4.1297 4.7227 2.7131 3.1663 6.7991
C 13 C 14 C 15 C 16 O 17 C 18
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C 13 0.0000
C 14 1.5269 0.0000
C 15 4.3150 3.2080 0.0000
C 16 3.1702 1.8140 1.5354 0.0000
O 17 9.5617 10.2435 9.5268 10.1980 0.0000
C 18 5.6899 5.3126 3.0643 4.2753 6.7868 0.0000
C 19 10.1533 11.0130 10.6634 11.1826 1.5403 8.0878
C 19
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C 19 0.0000
ATOMIC CHARGES
B 1 0.0000000000
C 2 0.0000000000
O 3 0.0000000000
O 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
N 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
O 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
O 17 0.0000000000
C 18 0.0000000000
C 19 0.0000000000
BOND ANGLES
5 6 4 C3 C3 O3 106.542
6 4 1 C3 O3 B2 108.771
8 10 11 Nar Car Car 120.651
10 11 9 Car Car Car 119.859
4 6 5 O3 C3 C3 106.542
6 5 3 C3 C3 O3 108.549
11 10 8 Car Car Nar 120.651
10 8 7 Car Nar Car 119.158
TORSION ANGLES
7 2 1 3 179.974
7 2 1 4 0.026
9 2 1 3 0.026
9 2 1 4 179.974
5 3 1 2 179.974
5 3 1 4 0.026
6 4 1 2 179.974
6 4 1 3 0.026
13 5 3 1 179.974
14 5 3 1 179.974
6 5 3 1 0.026
15 6 4 1 179.974
16 6 4 1 179.974
5 6 4 1 0.026
8 7 2 1 179.974
8 7 2 9 0.026
12 7 2 1 0.026
12 7 2 9 179.974
10 8 7 2 0.026
10 8 7 12 179.974
11 9 2 1 179.974
11 9 2 7 0.026
17 10 11 9 179.974
8 10 11 9 0.026
10 11 9 2 0.026
18 12 7 2 0.026
18 12 7 8 179.974
19 17 10 11 0.026
19 17 10 8 179.974
4 6 5 3 0.026
4 6 5 13 179.974
4 6 5 14 179.974
15 6 5 3 179.974
15 6 5 13 0.026
15 6 5 14 0.026
16 6 5 3 179.974
16 6 5 13 0.026
16 6 5 14 0.026
11 10 8 7 0.026
17 10 8 7 179.974
CHIRAL ATOMS
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
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