Species of aflatoxin B1 (1), ionic activated state 1 in path A (TSi1), molecular activated state 1 in path B (TSm1), reactive intermediate (1a), activated state 2 path A (TSi1), molecular activated state 1 in path B (TSm1), reactive intermediate (1a), activated state (TS2) and 8-chloro-9-hydroxy-aflatoxin B1 (2). 2 (TS2) and 8chloro9hydroxyaflatoxin B1 (two). Table 2. Calculated bond length for the reactive molecules. Table two. Calculated bond length for the reactive molecules. Bond Length ( Bond Length (Bond Bond1 1 Experimental Experimental1.4191.429 1.398 1.421 1.358 1.3581.355 1.4011.392 1.360 1.393 1.Theoretical Theoretical 1TSi1 TSi1 TSm1 TSm1 1.429 1.436 1.421 1.409 1.355 1.333 1.392 1.393 1.407 1.356 1.380 1.386 1.436 1.430 1.430 1.409 1.418 1.418 1.333 1.351 1.407 1.351 1.394 1.380 1.394 1.391 1.368 1.358 1.391 1.391 1.385 1a 1a 1.448 1.448 1.392 1.392 1.312 1.312 1.411 1.369 1.411 1.318 1.369 1.461 TS2 TS2 1.398 1.398 1.398 1.398 1.335 1.335 1.397 1.380 1.397 1.325 1.380 1.440C5a 6 C5a 9bC3b four C3b -C4 1.419 C -C C3b 9c 3b 9c 1.398 C4 -O13 C4 13 C4 -C5 1.358 C4 five C5 -C5a 1.358 C -O C5 5a C 5a-C 6 1.401 5a 9b 1.360 1.1.4301.430 1.420 1.420 1.354 1.3921.354 1.3931.392 1.355 1.393 1.1.356 1.1.368 1.1.358 1.1.318 1.1.325 1.1.355 1.Toxins 2016, 8,6 ofTable two. Cont. Bond Length ( Bond 1 Experimental 1 O6 -C6a C6a -O7 O7 -C8 C8 -C9 C9 -C9a C9a -C6a C9a -C9b C9b -C9c C9c -O10 O10 -C11 C11 -O14 C11 -C11a O13 -C15 C1 -O12 C8 -Cl C9 -OH C9 -Cl Cl-OH C9 -C9b 1.440 1.410 1.380 1.360 1.500 1.550 1.500 1.387 1.372 1.415 1.186 1.455 1.430 1.193 1.450 1.414 1.383 1.328 1.516 1.562 1.508 1.384 1.354 1.423 1.194 1.449 1.427 1.209 two.560 TSi1 1.413 1.453 1.339 1.455 1.473 1.563 1.513 1.393 1.339 1.461 1.185 1.447 1.441 1.203 1.959 two.354 two.410 Theoretical TSm1 1.441 1.413 1.375 1.454 1.489 1.559 1.511 1.384 1.351 1.430 1.193 1.448 1.429 1.208 1.872 two.427 two.657 two.530 1a 1.483 1.385 1.417 1.517 1.470 1.549 1.529 1.464 1.307 1.522 1.437 1.175 1.452 1.200 1.811 1.582 TS2 1.495 1.533 1.373 1.439 1.544 1.467 1.517 1.437 1.322 1.462 1.186 1.444 1.437 1.206 1.818 2.508 1.680 two 1.355 1.449 1.391 1.534 1.551 1.555 1.500 1.383 1.355 1.425 1.194 1.448 1.428 1.208 1.847 1.422 two.1: Aflatoxin B1 , two: 8-chloro-9-hydroxy-aflatoxin B1 , 1a: reactive intermediate, TSi1: ionic activated state 1 for path A, TSm1: molecular activated state 1 for path B, TS2: activated state two.Table 3. Bond angles ( on the reactive species. Theoretical 1 128.3 111.2 125.7 123.1 127.7 121.1 129.8 113.7 116.six 123.9 116.8 122.1 121.0 116.1 126.1 117.9 115.8 122.7 121.5 117.three 123.0 123.7 113.3 118.six 132.2 109.1 TSi1 127.1 111.1 124.eight 124.1 128.0 120.7 131.7 112.6 115.7 123.1 116.six 123.6 119.8 115.eight 126.ATG14 Protein site 1 118.Tau-F/MAPT Protein Purity & Documentation 0 115.PMID:23892407 five 122.5 122.0 117.0 124.3 123.0 112.7 120.two 131.3 108.four TSm1 128.1 111.two 125.5 123.three 127.8 121.0 130.two 113.five 116.4 123.6 116.eight 122.6 120.5 115.9 126.1 117.9 115.7 122.7 121.six 117.3 123.three 123.3 113.four 119.3 132.1 108.six 1a 126.7 111.3 124.2 124.five 128.1 120.9 134.6 110.9 114.five 123.four 115.3 123.9 120.six 116.three 125.7 118.0 115.0 122.0 122.9 118.0 124.2 122.5 112.9 116.6 129.0 105.six TS2 127.8 111.2 125.three 123.5 128.0 120.eight 131.8 112.3 115.9 123.6 116.two 123.5 120.two 115.9 126.0 118.0 115.0 122.4 122.6 117.8 124.1 122.four 113.two 117.3 131.3 106.1 2 128.2 111.2 125.six 123.2 127.eight 121.1 130.0 113.six 116.four 123.eight 116.7 122.three 121.0 116 126.two 117.eight 115.7 122.7 121.6 117.3 123.4 123.six 113 118.7 131.8 109.Bond Angle O12 -C1 -C11a C1 -C11a -C3a C1 -C11a -C1.