BQ5
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 | C14 | sing | 1.38Å | 1.40Å | 芳香族 |
| C15 | C12 | sing | 1.38Å | 1.40Å | 芳香族 |
| C14 | C13 | doub | 1.38Å | 1.40Å | 芳香族 |
| C12 | C6 | doub | 1.39Å | 1.41Å | 芳香族 |
| C13 | C6 | sing | 1.39Å | 1.40Å | 芳香族 |
| C6 | N1 | sing | 1.40Å | 1.35Å | |
| N1 | N2 | sing | 1.40Å | 1.24Å | 芳香族 |
| N1 | C3 | sing | 1.36Å | 1.34Å | 芳香族 |
| C8 | C3 | sing | 1.51Å | 1.54Å | |
| C8 | C11 | sing | 1.55Å | 1.53Å | |
| N2 | C5 | doub | 1.31Å | 1.33Å | 芳香族 |
| C3 | C4 | doub | 1.35Å | 1.38Å | 芳香族 |
| C5 | C4 | sing | 1.40Å | 1.39Å | 芳香族 |
| C5 | C9 | sing | 1.51Å | 1.53Å | |
| C4 | C7 | sing | 1.51Å | 1.54Å | |
| C11 | C7 | sing | 1.54Å | 1.53Å | |
| N10 | C9 | sing | 1.47Å | 1.46Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N10 | H14 | sing | 1.01Å | 1.00Å | |
| N10 | H15 | 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 | C14 | 119.7° | 120.2° |
| C16 | C15 | C12 | 120.1° | 120.0° |
| C16 | C15 | H6 | 120.0° | 120.0° |
| C15 | C16 | H8 | 120.2° | 119.9° |
| C16 | C14 | C13 | 120.2° | 120.0° |
| C14 | C16 | H8 | 120.2° | 119.9° |
| C16 | C14 | H9 | 119.9° | 120.0° |
| C15 | C12 | C6 | 120.9° | 119.9° |
| C12 | C15 | H6 | 120.0° | 120.0° |
| C15 | C12 | H7 | 119.5° | 120.1° |
| C14 | C13 | C6 | 120.8° | 119.9° |
| C14 | C13 | H5 | 119.6° | 120.0° |
| C13 | C14 | H9 | 119.9° | 120.0° |
| C12 | C6 | C13 | 118.3° | 119.9° |
| C12 | C6 | N1 | 120.9° | 120.1° |
| C6 | C12 | H7 | 119.5° | 120.0° |
| C13 | C6 | N1 | 120.8° | 120.0° |
| C6 | C13 | H5 | 119.6° | 120.0° |
| C6 | N1 | N2 | 124.0° | 126.1° |
| C6 | N1 | C3 | 124.3° | 126.0° |
| N2 | N1 | C3 | 111.7° | 107.9° |
| N1 | N2 | C5 | 110.0° | 108.2° |
| N1 | C3 | C8 | 145.1° | 142.0° |
| N1 | C3 | C4 | 106.3° | 107.7° |
| C3 | C8 | C11 | 104.9° | 105.0° |
| C8 | C3 | C4 | 108.6° | 110.3° |
| C3 | C8 | H3 | 110.6° | 110.4° |
| C3 | C8 | H4 | 110.6° | 110.4° |
| C8 | C11 | C7 | 103.1° | 102.0° |
| C11 | C8 | H3 | 110.6° | 110.3° |
| C11 | C8 | H4 | 110.6° | 110.3° |
| C8 | C11 | H10 | 111.0° | 110.9° |
| C8 | C11 | H11 | 111.1° | 110.9° |
| N2 | C5 | C4 | 107.3° | 108.3° |
| N2 | C5 | C9 | 126.8° | 125.9° |
| C3 | C4 | C5 | 104.8° | 107.9° |
| C3 | C4 | C7 | 110.0° | 110.2° |
| C4 | C5 | C9 | 125.9° | 125.9° |
| C5 | C4 | C7 | 145.2° | 141.9° |
| C5 | C9 | N10 | 109.9° | 109.4° |
| C5 | C9 | H12 | 109.4° | 109.5° |
| C5 | C9 | H13 | 109.3° | 109.5° |
| C4 | C7 | C11 | 104.3° | 105.0° |
| C4 | C7 | H1 | 110.7° | 110.3° |
| C4 | C7 | H2 | 110.7° | 110.3° |
| C11 | C7 | H1 | 110.7° | 110.3° |
| C11 | C7 | H2 | 110.8° | 110.4° |
| C7 | C11 | H10 | 111.0° | 110.9° |
| C7 | C11 | H11 | 111.0° | 110.9° |
| N10 | C9 | H12 | 109.4° | 109.5° |
| N10 | C9 | H13 | 109.4° | 109.5° |
| C9 | N10 | H14 | 109.5° | 111.0° |
| C9 | N10 | H15 | 109.4° | 110.9° |
| H1 | C7 | H2 | 109.5° | 110.3° |
| H3 | C8 | H4 | 109.4° | 110.4° |
| H10 | C11 | H11 | 109.4° | 110.9° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | N10 | H15 | 109.5° | 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 | C14 | H8 | 180.0° | 179.6° |
| C16 | C15 | C12 | H6 | 180.0° | 180.0° |
| C15 | C16 | C14 | C13 | 0.0° | 0.3° |
| C16 | C15 | C12 | C6 | 0.3° | 0.0° |
| C16 | C15 | C12 | H7 | 179.7° | 180.0° |
| C15 | C16 | C14 | H9 | 180.0° | 180.0° |
| C14 | C16 | C15 | C12 | 0.2° | 0.3° |
| C16 | C14 | C13 | H9 | 180.0° | 179.7° |
| C16 | C14 | C13 | C6 | 0.1° | 0.0° |
| C16 | C14 | C13 | H5 | 179.8° | 180.0° |
| C14 | C16 | C15 | H6 | 179.8° | 179.7° |
| C15 | C12 | C6 | H7 | 180.0° | 180.0° |
| C15 | C12 | C6 | C13 | 0.1° | 0.3° |
| C15 | C12 | C6 | N1 | 179.5° | 180.0° |
| C12 | C15 | C16 | H8 | 179.8° | 180.0° |
| C14 | C13 | C6 | C12 | 0.1° | 0.3° |
| C14 | C13 | C6 | H5 | 180.0° | 180.0° |
| C14 | C13 | C6 | N1 | 179.7° | 180.0° |
| C13 | C14 | C16 | H8 | 180.0° | 179.9° |
| C12 | C6 | C13 | N1 | 179.6° | 179.7° |
| C12 | C6 | N1 | N2 | 133.0° | 144.8° |
| C12 | C6 | N1 | C3 | 46.6° | 35.6° |
| C12 | C6 | C13 | H5 | 179.9° | 179.7° |
| C6 | C12 | C15 | H6 | 179.7° | 180.0° |
| C13 | C6 | N1 | N2 | 46.6° | 35.0° |
| C13 | C6 | N1 | C3 | 133.8° | 144.7° |
| C13 | C6 | C12 | H7 | 179.9° | 179.7° |
| C6 | C13 | C14 | H9 | 179.9° | 179.7° |
| C6 | N1 | N2 | C3 | 179.6° | 179.7° |
| C6 | N1 | C3 | C8 | 0.5° | 0.2° |
| C6 | N1 | N2 | C5 | 179.8° | 179.7° |
| C6 | N1 | C3 | C4 | 179.6° | 179.7° |
| N1 | C6 | C13 | H5 | 0.3° | 0.0° |
| N1 | C6 | C12 | H7 | 0.5° | 0.0° |
| N2 | N1 | C3 | C8 | 179.9° | 180.0° |
| N2 | N1 | C3 | C4 | 0.0° | 0.0° |
| N1 | N2 | C5 | C4 | 0.2° | 0.0° |
| N1 | N2 | C5 | C9 | 179.8° | 180.0° |
| N1 | C3 | C8 | C4 | 179.9° | 179.9° |
| N1 | C3 | C8 | C11 | 161.3° | 163.1° |
| C3 | N1 | N2 | C5 | 0.2° | 0.0° |
| N1 | C3 | C4 | C5 | 0.1° | 0.1° |
| N1 | C3 | C4 | C7 | 179.7° | 180.0° |
| N1 | C3 | C8 | H3 | 79.4° | 78.0° |
| N1 | C3 | C8 | H4 | 42.0° | 44.3° |
| C3 | C8 | C11 | H3 | 119.3° | 118.9° |
| C3 | C8 | C11 | H4 | 119.3° | 118.9° |
| C8 | C3 | C4 | C5 | 179.8° | 180.0° |
| C8 | C3 | C4 | C7 | 0.2° | 0.0° |
| C3 | C8 | C11 | C7 | 28.8° | 25.7° |
| C3 | C8 | H3 | H4 | 122.1° | 122.3° |
| C3 | C8 | C11 | H10 | 147.8° | 92.4° |
| C3 | C8 | C11 | H11 | 90.2° | 143.9° |
| C11 | C8 | C3 | C4 | 18.6° | 17.0° |
| C8 | C11 | C7 | C4 | 28.5° | 25.7° |
| C8 | C11 | C7 | H10 | 119.0° | 118.1° |
| C8 | C11 | C7 | H11 | 119.0° | 118.2° |
| C8 | C11 | C7 | H1 | 147.6° | 144.6° |
| C8 | C11 | C7 | H2 | 90.7° | 93.2° |
| C11 | C8 | H3 | H4 | 122.1° | 122.1° |
| C8 | C11 | H10 | H11 | 123.0° | 123.7° |
| N2 | C5 | C4 | C3 | 0.2° | 0.1° |
| N2 | C5 | C4 | C9 | 180.0° | 179.9° |
| N2 | C5 | C4 | C7 | 179.5° | 180.0° |
| N2 | C5 | C9 | N10 | 57.4° | 90.0° |
| N2 | C5 | C9 | H12 | 177.5° | 29.9° |
| N2 | C5 | C9 | H13 | 62.6° | 149.9° |
| C3 | C4 | C5 | C7 | 179.3° | 179.9° |
| C3 | C4 | C5 | C9 | 179.8° | 180.0° |
| C3 | C4 | C7 | C11 | 18.2° | 16.9° |
| C3 | C4 | C7 | H1 | 137.4° | 135.8° |
| C3 | C4 | C7 | H2 | 101.0° | 102.1° |
| C4 | C3 | C8 | H3 | 100.7° | 101.9° |
| C4 | C3 | C8 | H4 | 137.9° | 135.8° |
| C5 | C4 | C7 | C11 | 161.0° | 163.0° |
| C4 | C5 | C9 | N10 | 122.6° | 90.1° |
| C5 | C4 | C7 | H1 | 41.9° | 44.1° |
| C5 | C4 | C7 | H2 | 79.7° | 78.0° |
| C4 | C5 | C9 | H12 | 2.5° | 150.0° |
| C4 | C5 | C9 | H13 | 117.4° | 30.0° |
| C9 | C5 | C4 | C7 | 0.5° | 0.1° |
| C5 | C9 | N10 | H12 | 120.1° | 120.0° |
| C5 | C9 | N10 | H13 | 120.0° | 120.0° |
| C5 | C9 | H12 | H13 | 119.8° | 120.0° |
| C5 | C9 | N10 | H14 | 180.0° | 56.0° |
| C5 | C9 | N10 | H15 | 60.0° | 180.0° |
| C4 | C7 | C11 | H1 | 119.1° | 118.9° |
| C4 | C7 | C11 | H2 | 119.2° | 118.9° |
| C4 | C7 | H1 | H2 | 122.4° | 122.1° |
| C4 | C7 | C11 | H10 | 147.5° | 92.4° |
| C4 | C7 | C11 | H11 | 90.5° | 143.9° |
| C11 | C7 | H1 | H2 | 122.4° | 122.3° |
| C7 | C11 | C8 | H3 | 90.5° | 93.2° |
| C7 | C11 | C8 | H4 | 148.1° | 144.6° |
| C7 | C11 | H10 | H11 | 122.9° | 123.7° |
| N10 | C9 | H12 | H13 | 119.8° | 120.1° |
| C9 | N10 | H14 | H15 | 120.0° | 123.9° |
| H1 | C7 | C11 | H10 | 93.4° | 26.5° |
| H1 | C7 | C11 | H11 | 28.6° | 97.2° |
| H2 | C7 | C11 | H10 | 28.3° | 148.7° |
| H2 | C7 | C11 | H11 | 150.3° | 25.0° |
| H3 | C8 | C11 | H10 | 28.5° | 148.7° |
| H3 | C8 | C11 | H11 | 150.5° | 25.0° |
| H4 | C8 | C11 | H10 | 92.9° | 26.5° |
| H4 | C8 | C11 | H11 | 29.1° | 97.2° |
| H5 | C13 | C14 | H9 | 0.1° | 0.3° |
| H6 | C15 | C12 | H7 | 0.3° | 0.0° |
| H6 | C15 | C16 | H8 | 0.2° | 0.1° |
| H8 | C16 | C14 | H9 | 0.1° | 0.3° |
| H12 | C9 | N10 | H14 | 59.9° | 63.9° |
| H12 | C9 | N10 | H15 | 179.9° | 60.0° |
| H13 | C9 | N10 | H14 | 60.0° | 176.0° |
| H13 | C9 | N10 | H15 | 60.0° | 60.1° |
