Table 3.
Bond angles (Å) of the reactive species.
| Bond Angle | 1 Experimental | Theoretical | |||||
|---|---|---|---|---|---|---|---|
| 1 | TSi1 | TSm1 | 1a | TS2 | 2 | ||
| O12-C1-C11a | 129.7 | 128.3 | 127.1 | 128.1 | 126.7 | 127.8 | 128.2 |
| C1-C11a-C3a | 112.7 | 111.2 | 111.1 | 111.2 | 111.3 | 111.2 | 111.2 |
| C1-C11a-C11 | 124.8 | 125.7 | 124.8 | 125.5 | 124.2 | 125.3 | 125.6 |
| C3a-C11a-C11 | 122.4 | 123.1 | 124.1 | 123.3 | 124.5 | 123.5 | 123.2 |
| C3-C3a-C3b | 128.0 | 127.7 | 128.0 | 127.8 | 128.1 | 128.0 | 127.8 |
| C11a-C3a-C3b | 121.2 | 121.1 | 120.7 | 121.0 | 120.9 | 120.8 | 121.1 |
| C11a-C11-O14 | 128.8 | 129.8 | 131.7 | 130.2 | 134.6 | 131.8 | 130.0 |
| C11a-C11-O10 | 116.5 | 113.7 | 112.6 | 113.5 | 110.9 | 112.3 | 113.6 |
| O14-C11-O10 | 114.7 | 116.6 | 115.7 | 116.4 | 114.5 | 115.9 | 116.4 |
| C11-O10-C9c | 122.3 | 123.9 | 123.1 | 123.6 | 123.4 | 123.6 | 123.8 |
| O10-C9c-C9b | 115.0 | 116.8 | 116.6 | 116.8 | 115.3 | 116.2 | 116.7 |
| O10-C9c-C3b | 122.9 | 122.1 | 123.6 | 122.6 | 123.9 | 123.5 | 122.3 |
| C3b-C9c-C9b | 122.1 | 121.0 | 119.8 | 120.5 | 120.6 | 120.2 | 121.0 |
| C3a-C3b-C9c | 116.5 | 116.1 | 115.8 | 115.9 | 116.3 | 115.9 | 116 |
| C3a-C3b-C4 | 125.8 | 126.1 | 126.1 | 126.1 | 125.7 | 126.0 | 126.2 |
| C4-C3b-C9c | 117.7 | 117.9 | 118.0 | 117.9 | 118.0 | 118.0 | 117.8 |
| C3b-C4-O13 | 113.7 | 115.8 | 115.5 | 115.7 | 115.0 | 115.0 | 115.7 |
| O13-C4-C5 | 123.4 | 122.7 | 122.5 | 122.7 | 122.0 | 122.4 | 122.7 |
| C3b-C4-C5 | 123.0 | 121.5 | 122.0 | 121.6 | 122.9 | 122.6 | 121.6 |
| C4-C5-C5a | 115.5 | 117.3 | 117.0 | 117.3 | 118.0 | 117.8 | 117.3 |
| C5-C5a-O6 | 122.4 | 123.0 | 124.3 | 123.3 | 124.2 | 124.1 | 123.4 |
| C5-C5a-C9b | 115.9 | 123.7 | 123.0 | 123.3 | 122.5 | 122.4 | 123.6 |
| C9b–C5a–O6 | 111.8 | 113.3 | 112.7 | 113.4 | 112.9 | 113.2 | 113 |
| C5a–C9b–C9c | 115.9 | 118.6 | 120.2 | 119.3 | 116.6 | 117.3 | 118.7 |
| C9b–C9c–C9a | 134.1 | 132.2 | 131.3 | 132.1 | 129.0 | 131.3 | 131.8 |
| C5a–C9b–C9a | 109.8 | 109.1 | 108.4 | 108.6 | 105.6 | 106.1 | 109.4 |
| O6–C6a–C9a | - | 107.5 | 107.7 | 107.0 | 105.4 | 104.8 | 107.2 |
| C6a–O7–C8 | - | 107.6 | 111.1 | 111.4 | 109.5 | 108.0 | 111.4 |
| O7–C8–C9 | - | 115.0 | 109.9 | 108.5 | 105.3 | 104.7 | 107.1 |
| C8–C9–C9a | – | 108.6 | 109.2 | 109.5 | 108.6 | 106.1 | 102.7 |
| C9–C9a–C9b | - | 115.4 | 107.4 | 115.0 | 63.6 | 68.5 | 116.3 |
| O7–C8–Cl | - | - | 115.3 | 114.5 | 112.3 | 107.6 | 111.8 |
| C9–C8–Cl | - | - | 85.8 | 92.9 | 113.5 | 118.3 | 110.6 |
| C8–C9–O15 | - | - | - | - | - | 73.9 | 106.3 |
| O15–C9–C9a | - | - | - | - | - | 180.0 | 111.8 |
| Cl–C9–C9a | - | - | 116.0 | 117.4 | - | - | - |
1: Aflatoxin B1, 2: 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 2.