42Z
結合
| 原子1 | 原子2 | 結合種別 | 距離 （実験モデル） | 距離 （理想モデル） | 属性 |
| C2 | C1 | doub | 1.40Å | 1.37Å | 芳香族 |
| C1 | C6 | sing | 1.37Å | 1.38Å | 芳香族 |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.41Å | 1.47Å | 芳香族 |
| N15 | C2 | sing | 1.35Å | 1.34Å | 芳香族 |
| N13 | C3 | sing | 1.38Å | 1.34Å | 芳香族 |
| C3 | C4 | doub | 1.39Å | 1.38Å | 芳香族 |
| C6 | CL3 | sing | 1.74Å | 1.78Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | 芳香族 |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | CL4 | sing | 1.74Å | 1.78Å | |
| C5 | C6 | doub | 1.39Å | 1.47Å | 芳香族 |
| N13 | C14 | sing | 1.37Å | 1.35Å | 芳香族 |
| C24 | C14 | sing | 1.48Å | 1.48Å | |
| C14 | N15 | doub | 1.31Å | 1.35Å | 芳香族 |
| N26 | C24 | sing | 1.35Å | 1.34Å | |
| C24 | O34 | doub | 1.22Å | 1.23Å | |
| C43 | N26 | sing | 1.47Å | 1.45Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| O32 | C28 | doub | 1.21Å | 1.34Å | |
| O30 | C28 | sing | 1.34Å | 1.23Å | |
| C28 | C43 | sing | 1.51Å | 1.51Å | |
| O30 | HO30 | sing | 0.97Å | 0.95Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å |
角度
| 原子1 | 原子2 | 原子3 | 角度 （実験モデル） | 角度 （理想モデル） |
| C2 | C1 | C6 | 118.7° | 119.9° |
| C2 | C1 | H1 | 120.7° | 120.1° |
| C1 | C2 | C3 | 121.4° | 119.4° |
| C1 | C2 | N15 | 131.5° | 133.3° |
| C6 | C1 | H1 | 120.7° | 120.0° |
| C1 | C6 | CL3 | 118.7° | 119.7° |
| C1 | C6 | C5 | 120.3° | 120.7° |
| C3 | C2 | N15 | 107.1° | 107.2° |
| C2 | C3 | N13 | 105.7° | 106.2° |
| C2 | C3 | C4 | 120.1° | 119.8° |
| C2 | N15 | C14 | 107.3° | 109.8° |
| N13 | C3 | C4 | 134.1° | 134.0° |
| C3 | N13 | C14 | 108.2° | 107.0° |
| C3 | N13 | HN13 | 125.9° | 126.4° |
| C3 | C4 | C5 | 118.3° | 119.7° |
| C3 | C4 | H4 | 120.8° | 120.1° |
| CL3 | C6 | C5 | 121.0° | 119.7° |
| C5 | C4 | H4 | 120.9° | 120.2° |
| C4 | C5 | CL4 | 121.3° | 119.7° |
| C4 | C5 | C6 | 121.2° | 120.5° |
| CL4 | C5 | C6 | 117.5° | 119.8° |
| N13 | C14 | C24 | 126.2° | 125.1° |
| N13 | C14 | N15 | 111.6° | 109.8° |
| C14 | N13 | HN13 | 125.9° | 126.5° |
| C24 | C14 | N15 | 122.2° | 125.1° |
| C14 | C24 | N26 | 118.1° | 120.0° |
| C14 | C24 | O34 | 117.8° | 120.0° |
| N26 | C24 | O34 | 124.2° | 120.0° |
| C24 | N26 | C43 | 122.8° | 120.0° |
| C24 | N26 | HN26 | 118.6° | 120.0° |
| C43 | N26 | HN26 | 118.6° | 120.0° |
| N26 | C43 | C28 | 111.9° | 109.4° |
| N26 | C43 | H43 | 108.7° | 109.5° |
| N26 | C43 | H43A | 108.7° | 109.5° |
| O32 | C28 | O30 | 119.0° | 120.0° |
| O32 | C28 | C43 | 119.4° | 120.0° |
| O30 | C28 | C43 | 121.6° | 120.0° |
| C28 | O30 | HO30 | 109.5° | 117.0° |
| C28 | C43 | H43 | 108.6° | 109.5° |
| C28 | C43 | H43A | 108.7° | 109.5° |
| H43 | C43 | H43A | 110.3° | 109.5° |
二面角
| 原子1 | 原子2 | 原子3 | 原子4 | 角度 （実験モデル） | 角度 （理想モデル） |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | N15 | 179.4° | 179.9° |
| C1 | C2 | C3 | N13 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | CL3 | 179.6° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | N15 | C14 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | N15 | 179.3° | 179.9° |
| C1 | C6 | CL3 | C5 | 179.7° | 179.8° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | CL4 | 179.2° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | N15 | 0.7° | 0.2° |
| H1 | C1 | C6 | CL3 | 0.5° | 0.1° |
| H1 | C1 | C6 | C5 | 179.8° | 179.7° |
| C2 | C3 | N13 | C4 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| C2 | C3 | N13 | C14 | 0.2° | 0.0° |
| C3 | C2 | N15 | C14 | 0.5° | 0.1° |
| C2 | C3 | N13 | HN13 | 179.8° | 180.0° |
| N15 | C2 | C3 | N13 | 0.5° | 0.1° |
| N15 | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | N15 | C14 | N13 | 0.4° | 0.1° |
| C2 | N15 | C14 | C24 | 179.3° | 180.0° |
| N13 | C3 | C4 | C5 | 179.9° | 180.0° |
| N13 | C3 | C4 | H4 | 0.1° | 0.1° |
| C3 | N13 | C14 | HN13 | 180.0° | 180.0° |
| C3 | N13 | C14 | C24 | 179.6° | 180.0° |
| C3 | N13 | C14 | N15 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | CL4 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | N13 | C14 | 180.0° | 180.0° |
| C4 | C3 | N13 | HN13 | 0.1° | 0.0° |
| CL3 | C6 | C5 | C4 | 179.5° | 179.8° |
| CL3 | C6 | C5 | CL4 | 0.5° | 0.2° |
| C4 | C5 | CL4 | C6 | 179.0° | 180.0° |
| H4 | C4 | C5 | CL4 | 1.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| N13 | C14 | C24 | N15 | 179.7° | 179.9° |
| N13 | C14 | C24 | N26 | 11.7° | 180.0° |
| N13 | C14 | C24 | O34 | 168.5° | 0.0° |
| C14 | C24 | N26 | O34 | 179.8° | 180.0° |
| C14 | C24 | N26 | C43 | 178.4° | 180.0° |
| C14 | C24 | N26 | HN26 | 1.7° | 0.0° |
| C24 | C14 | N13 | HN13 | 0.4° | 0.0° |
| N15 | C14 | C24 | N26 | 168.0° | 0.0° |
| N15 | C14 | C24 | O34 | 11.8° | 180.0° |
| N15 | C14 | N13 | HN13 | 179.8° | 180.0° |
| C24 | N26 | C43 | HN26 | 180.0° | 180.0° |
| C24 | N26 | C43 | C28 | 105.7° | 180.0° |
| C24 | N26 | C43 | H43 | 134.3° | 60.0° |
| C24 | N26 | C43 | H43A | 14.4° | 60.0° |
| O34 | C24 | N26 | C43 | 1.4° | 0.0° |
| O34 | C24 | N26 | HN26 | 178.6° | 180.0° |
| N26 | C43 | C28 | O32 | 168.5° | 0.0° |
| N26 | C43 | C28 | O30 | 11.3° | 180.0° |
| N26 | C43 | C28 | H43 | 120.0° | 120.0° |
| N26 | C43 | C28 | H43A | 120.0° | 120.0° |
| N26 | C43 | H43 | H43A | 119.0° | 120.0° |
| HN26 | N26 | C43 | C28 | 74.3° | 0.0° |
| HN26 | N26 | C43 | H43 | 45.7° | 120.0° |
| HN26 | N26 | C43 | H43A | 165.7° | 120.0° |
| O32 | C28 | O30 | C43 | 179.8° | 179.9° |
| O32 | C28 | O30 | HO30 | 0.0° | 0.1° |
| O32 | C28 | C43 | H43 | 48.5° | 120.0° |
| O32 | C28 | C43 | H43A | 71.5° | 120.0° |
| O30 | C28 | C43 | H43 | 131.3° | 60.1° |
| O30 | C28 | C43 | H43A | 108.7° | 60.0° |
| C43 | C28 | O30 | HO30 | 179.8° | 180.0° |
| C28 | C43 | H43 | H43A | 119.0° | 120.0° |
