94K
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 |
| C16 | C15 | doub | 1.38Å | 1.40Å | 芳香族 |
| C16 | C17 | sing | 1.38Å | 1.38Å | 芳香族 |
| C15 | C14 | sing | 1.38Å | 1.39Å | 芳香族 |
| C17 | C18 | doub | 1.38Å | 1.39Å | 芳香族 |
| C14 | C13 | doub | 1.38Å | 1.38Å | 芳香族 |
| C18 | C13 | sing | 1.38Å | 1.39Å | 芳香族 |
| C13 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | N12 | sing | 1.47Å | 1.46Å | |
| C10 | N9 | sing | 1.47Å | 1.44Å | |
| N9 | C7 | sing | 1.35Å | 1.38Å | |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| C7 | C6 | sing | 1.47Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C6 | C2 | doub | 1.36Å | 1.38Å | 芳香族 |
| C6 | C5 | sing | 1.40Å | 1.43Å | 芳香族 |
| C2 | S3 | sing | 1.71Å | 1.73Å | 芳香族 |
| C5 | C4 | doub | 1.34Å | 1.39Å | 芳香族 |
| CL1 | C24 | sing | 1.74Å | 1.71Å | |
| S3 | C4 | sing | 1.76Å | 1.71Å | 芳香族 |
| C4 | C19 | sing | 1.48Å | 1.45Å | |
| C24 | C19 | doub | 1.40Å | 1.39Å | 芳香族 |
| C24 | C23 | sing | 1.38Å | 1.39Å | 芳香族 |
| C19 | C20 | sing | 1.40Å | 1.39Å | 芳香族 |
| C23 | C22 | doub | 1.38Å | 1.39Å | 芳香族 |
| C20 | C21 | doub | 1.38Å | 1.40Å | 芳香族 |
| C22 | C21 | sing | 1.38Å | 1.39Å | 芳香族 |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N9 | H17 | sing | 0.97Å | 1.00Å | |
| N12 | H18 | sing | 1.01Å | 1.00Å | |
| N12 | H19 | sing | 1.01Å | 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） |
| C15 | C16 | C17 | 117.7° | 120.0° |
| C16 | C15 | C14 | 122.7° | 120.0° |
| C15 | C16 | H1 | 121.1° | 120.0° |
| C16 | C15 | H3 | 118.7° | 120.0° |
| C16 | C17 | C18 | 121.0° | 120.0° |
| C17 | C16 | H1 | 121.2° | 120.0° |
| C16 | C17 | H4 | 119.5° | 120.0° |
| C15 | C14 | C13 | 117.8° | 120.0° |
| C14 | C15 | H3 | 118.6° | 120.0° |
| C15 | C14 | H7 | 121.1° | 120.0° |
| C17 | C18 | C13 | 119.9° | 120.0° |
| C18 | C17 | H4 | 119.5° | 120.0° |
| C17 | C18 | H8 | 120.1° | 120.0° |
| C14 | C13 | C18 | 120.8° | 120.0° |
| C14 | C13 | C10 | 120.6° | 120.0° |
| C13 | C14 | H7 | 121.1° | 120.0° |
| C18 | C13 | C10 | 118.5° | 120.0° |
| C13 | C18 | H8 | 120.0° | 120.0° |
| C13 | C10 | C11 | 104.5° | 109.5° |
| C13 | C10 | N9 | 112.5° | 109.5° |
| C13 | C10 | H16 | 109.8° | 109.5° |
| C10 | C11 | N12 | 107.0° | 109.5° |
| C11 | C10 | N9 | 109.9° | 109.4° |
| C10 | C11 | H14 | 110.1° | 109.5° |
| C10 | C11 | H15 | 110.1° | 109.5° |
| C11 | C10 | H16 | 109.4° | 109.5° |
| N12 | C11 | H14 | 110.1° | 109.4° |
| N12 | C11 | H15 | 110.1° | 109.5° |
| C11 | N12 | H18 | 109.5° | 111.0° |
| C11 | N12 | H19 | 109.5° | 111.0° |
| C10 | N9 | C7 | 119.1° | 120.0° |
| N9 | C10 | H16 | 110.6° | 109.5° |
| C10 | N9 | H17 | 120.4° | 120.0° |
| N9 | C7 | O8 | 126.4° | 120.0° |
| N9 | C7 | C6 | 111.6° | 120.0° |
| C7 | N9 | H17 | 120.5° | 120.0° |
| O8 | C7 | C6 | 122.0° | 120.0° |
| C7 | C6 | C2 | 123.1° | 123.0° |
| C7 | C6 | C5 | 126.0° | 123.0° |
| C1 | C2 | C6 | 131.3° | 124.7° |
| C1 | C2 | S3 | 117.3° | 124.7° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C6 | C5 | 110.9° | 114.0° |
| C6 | C2 | S3 | 111.3° | 110.5° |
| C6 | C5 | C4 | 114.9° | 113.6° |
| C6 | C5 | H10 | 122.5° | 123.2° |
| C2 | S3 | C4 | 93.4° | 91.8° |
| C5 | C4 | S3 | 109.4° | 110.0° |
| C5 | C4 | C19 | 129.3° | 125.0° |
| C4 | C5 | H10 | 122.5° | 123.2° |
| CL1 | C24 | C19 | 122.1° | 120.1° |
| CL1 | C24 | C23 | 116.7° | 120.0° |
| S3 | C4 | C19 | 121.2° | 125.0° |
| C4 | C19 | C24 | 123.8° | 120.2° |
| C4 | C19 | C20 | 117.9° | 120.1° |
| C19 | C24 | C23 | 121.1° | 119.9° |
| C24 | C19 | C20 | 118.2° | 119.7° |
| C24 | C23 | C22 | 121.1° | 120.1° |
| C24 | C23 | H9 | 119.4° | 120.0° |
| C19 | C20 | C21 | 120.4° | 119.9° |
| C19 | C20 | H6 | 119.8° | 120.1° |
| C23 | C22 | C21 | 117.9° | 120.3° |
| C23 | C22 | H5 | 121.1° | 119.9° |
| C22 | C23 | H9 | 119.4° | 119.9° |
| C20 | C21 | C22 | 121.3° | 120.1° |
| C20 | C21 | H2 | 119.3° | 119.9° |
| C21 | C20 | H6 | 119.8° | 120.1° |
| C22 | C21 | H2 | 119.4° | 120.0° |
| C21 | C22 | H5 | 121.0° | 119.8° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H18 | N12 | H19 | 109.4° | 111.0° |
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） |
| C15 | C16 | C17 | H1 | 180.0° | 179.8° |
| C16 | C15 | C14 | H3 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C16 | C15 | C14 | C13 | 0.8° | 0.0° |
| C15 | C16 | C17 | H4 | 178.9° | 180.0° |
| C16 | C15 | C14 | H7 | 179.2° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C17 | C18 | H4 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 1.5° | NaN° |
| C17 | C16 | C15 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | H8 | 178.5° | 179.9° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.4° | 0.0° |
| C15 | C14 | C13 | C10 | 178.2° | 180.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.8° |
| C17 | C18 | C13 | C14 | 0.7° | 0.0° |
| C17 | C18 | C13 | H8 | 180.0° | 179.9° |
| C17 | C18 | C13 | C10 | 179.3° | 180.0° |
| C18 | C17 | C16 | H1 | 178.9° | 179.8° |
| C14 | C13 | C18 | C10 | 178.6° | 180.0° |
| C14 | C13 | C10 | C11 | 71.8° | 100.0° |
| C14 | C13 | C10 | N9 | 47.4° | 140.0° |
| C13 | C14 | C15 | H3 | 179.3° | 180.0° |
| C14 | C13 | C18 | H8 | 179.3° | 180.0° |
| C14 | C13 | C10 | H16 | 171.0° | 20.0° |
| C18 | C13 | C10 | C11 | 106.8° | 79.9° |
| C18 | C13 | C10 | N9 | 134.0° | 40.0° |
| C13 | C18 | C17 | H4 | 178.5° | 180.0° |
| C18 | C13 | C14 | H7 | 179.6° | 180.0° |
| C18 | C13 | C10 | H16 | 10.4° | 160.0° |
| C13 | C10 | C11 | N9 | 120.9° | 120.0° |
| C13 | C10 | C11 | H16 | 117.5° | 120.0° |
| C13 | C10 | C11 | N12 | 153.0° | 175.0° |
| C13 | C10 | N9 | H16 | 123.1° | 120.0° |
| C13 | C10 | N9 | C7 | 69.9° | 155.0° |
| C10 | C13 | C14 | H7 | 1.8° | 0.0° |
| C10 | C13 | C18 | H8 | 0.7° | 0.1° |
| C13 | C10 | C11 | H14 | 87.4° | 55.0° |
| C13 | C10 | C11 | H15 | 33.4° | 65.0° |
| C13 | C10 | N9 | H17 | 110.1° | 24.9° |
| C10 | C11 | N12 | H14 | 119.6° | 120.0° |
| C10 | C11 | N12 | H15 | 119.6° | 120.0° |
| C11 | C10 | N9 | H16 | 120.9° | 120.0° |
| C11 | C10 | N9 | C7 | 174.1° | 85.1° |
| C10 | C11 | H14 | H15 | 121.2° | 120.0° |
| C11 | C10 | N9 | H17 | 5.9° | 95.0° |
| C10 | C11 | N12 | H18 | 180.0° | 56.0° |
| C10 | C11 | N12 | H19 | 60.0° | 180.0° |
| N12 | C11 | C10 | N9 | 86.1° | 55.0° |
| N12 | C11 | H14 | H15 | 121.1° | 120.0° |
| N12 | C11 | C10 | H16 | 35.5° | 65.0° |
| C11 | N12 | H18 | H19 | 120.0° | 124.0° |
| C10 | N9 | C7 | H17 | 180.0° | 179.9° |
| C10 | N9 | C7 | O8 | 5.2° | 0.1° |
| C10 | N9 | C7 | C6 | 177.3° | 180.0° |
| N9 | C10 | C11 | H14 | 33.5° | 65.0° |
| N9 | C10 | C11 | H15 | 154.3° | 175.0° |
| N9 | C7 | O8 | C6 | 177.3° | 180.0° |
| N9 | C7 | C6 | C2 | 164.6° | 180.0° |
| N9 | C7 | C6 | C5 | 16.9° | 0.0° |
| C7 | N9 | C10 | H16 | 53.2° | 35.0° |
| O8 | C7 | C6 | C2 | 13.0° | 0.0° |
| O8 | C7 | C6 | C5 | 165.4° | 180.0° |
| O8 | C7 | N9 | H17 | 174.9° | 180.0° |
| C7 | C6 | C2 | C1 | 0.8° | 0.0° |
| C7 | C6 | C2 | C5 | 178.7° | 180.0° |
| C7 | C6 | C2 | S3 | 179.3° | 179.8° |
| C7 | C6 | C5 | C4 | 179.0° | 180.0° |
| C7 | C6 | C5 | H10 | 1.0° | 0.3° |
| C6 | C7 | N9 | H17 | 2.7° | 0.1° |
| C1 | C2 | C6 | S3 | 178.6° | 179.8° |
| C1 | C2 | C6 | C5 | 179.5° | 180.0° |
| C1 | C2 | S3 | C4 | 178.8° | 179.9° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | C2 | S3 | C4 | 2.4° | 0.3° |
| C2 | C6 | C5 | H10 | 179.6° | 179.7° |
| C6 | C2 | C1 | H11 | 178.5° | 90.0° |
| C6 | C2 | C1 | H12 | 61.5° | 150.0° |
| C6 | C2 | C1 | H13 | 58.5° | 30.0° |
| C5 | C6 | C2 | S3 | 2.0° | 0.3° |
| C6 | C5 | C4 | H10 | 180.0° | 179.7° |
| C6 | C5 | C4 | S3 | 1.4° | 0.3° |
| C6 | C5 | C4 | C19 | 174.6° | 179.7° |
| C2 | S3 | C4 | C5 | 2.1° | 0.3° |
| C2 | S3 | C4 | C19 | 174.3° | 179.6° |
| S3 | C2 | C1 | H11 | 0.0° | 90.3° |
| S3 | C2 | C1 | H12 | 120.0° | 29.8° |
| S3 | C2 | C1 | H13 | 120.0° | 149.7° |
| C5 | C4 | S3 | C19 | 176.4° | 180.0° |
| C5 | C4 | C19 | C24 | 139.4° | 50.0° |
| C5 | C4 | C19 | C20 | 43.2° | 130.0° |
| CL1 | C24 | C19 | C4 | 1.0° | 0.0° |
| CL1 | C24 | C19 | C23 | 179.2° | 179.7° |
| CL1 | C24 | C19 | C20 | 178.4° | 180.0° |
| CL1 | C24 | C23 | C22 | 178.3° | 180.0° |
| CL1 | C24 | C23 | H9 | 1.7° | 0.0° |
| S3 | C4 | C19 | C24 | 45.0° | 129.9° |
| S3 | C4 | C19 | C20 | 132.4° | 50.0° |
| S3 | C4 | C5 | H10 | 178.6° | 180.0° |
| C4 | C19 | C24 | C20 | 177.4° | 179.9° |
| C4 | C19 | C24 | C23 | 178.3° | 179.7° |
| C4 | C19 | C20 | C21 | 177.9° | 180.0° |
| C4 | C19 | C20 | H6 | 2.1° | 0.1° |
| C19 | C4 | C5 | H10 | 5.4° | 0.0° |
| C19 | C24 | C23 | C22 | 1.0° | 0.3° |
| C24 | C19 | C20 | C21 | 0.3° | 0.1° |
| C24 | C19 | C20 | H6 | 179.6° | 180.0° |
| C19 | C24 | C23 | H9 | 179.0° | 179.7° |
| C23 | C24 | C19 | C20 | 0.9° | 0.2° |
| C24 | C23 | C22 | H9 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.6° | 0.0° |
| C24 | C23 | C22 | H5 | 179.4° | 180.0° |
| C19 | C20 | C21 | H6 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C19 | C20 | C21 | H2 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.0° | 0.3° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | H2 | 179.9° | 180.0° |
| C20 | C21 | C22 | H2 | 180.0° | 179.7° |
| C20 | C21 | C22 | H5 | 179.9° | 179.7° |
| C22 | C21 | C20 | H6 | 180.0° | 179.8° |
| C21 | C22 | C23 | H9 | 179.4° | 180.0° |
| H1 | C16 | C15 | H3 | 0.0° | 0.2° |
| H1 | C16 | C17 | H4 | 1.1° | 0.2° |
| H2 | C21 | C22 | H5 | 0.1° | 0.0° |
| H2 | C21 | C20 | H6 | 0.0° | 0.0° |
| H3 | C15 | C14 | H7 | 0.7° | 0.0° |
| H4 | C17 | C18 | H8 | 1.5° | 0.0° |
| H5 | C22 | C23 | H9 | 0.6° | 0.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C11 | C10 | H16 | 155.2° | 175.0° |
| H14 | C11 | N12 | H18 | 60.4° | 64.0° |
| H14 | C11 | N12 | H19 | 179.6° | 60.0° |
| H15 | C11 | C10 | H16 | 84.1° | 55.0° |
| H15 | C11 | N12 | H18 | 60.3° | 176.0° |
| H15 | C11 | N12 | H19 | 59.6° | 59.9° |
| H16 | C10 | N9 | H17 | 126.8° | 144.9° |
