74U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N6 | doub | 1.34Å | 1.35Å | Aromatic |
| C7 | C12 | sing | 1.42Å | 1.44Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C3 | doub | 1.42Å | 1.43Å | Aromatic |
| C5 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C13 | sing | 1.48Å | 1.48Å | |
| C3 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | N2 | sing | 1.38Å | 1.39Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C19 | sing | 1.51Å | 1.50Å | |
| O23 | C19 | sing | 1.34Å | 1.35Å | Aromatic |
| O23 | C22 | sing | 1.34Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.34Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 122.4° | 121.0° |
| C9 | C8 | C7 | 118.9° | 119.6° |
| C9 | C8 | H1 | 120.5° | 120.2° |
| C8 | C9 | H11 | 118.8° | 119.5° |
| C9 | C10 | C11 | 120.6° | 120.9° |
| C9 | C10 | H2 | 119.7° | 119.5° |
| C10 | C9 | H11 | 118.8° | 119.5° |
| C8 | C7 | N6 | 121.4° | 121.9° |
| C8 | C7 | C12 | 119.0° | 119.3° |
| C7 | C8 | H1 | 120.6° | 120.2° |
| C10 | C11 | C12 | 119.1° | 119.5° |
| C11 | C10 | H2 | 119.7° | 119.5° |
| C10 | C11 | H12 | 120.5° | 120.2° |
| C11 | C12 | C7 | 120.0° | 119.7° |
| C11 | C12 | C3 | 122.4° | 122.0° |
| C12 | C11 | H12 | 120.4° | 120.2° |
| N6 | C7 | C12 | 119.6° | 118.8° |
| C7 | N6 | C5 | 119.2° | 120.4° |
| C7 | C12 | C3 | 117.6° | 118.3° |
| N6 | C5 | N4 | 122.7° | 122.7° |
| N6 | C5 | C13 | 122.4° | 118.6° |
| C12 | C3 | N4 | 117.7° | 118.3° |
| C12 | C3 | N2 | 122.8° | 120.8° |
| N4 | C5 | C13 | 114.9° | 118.6° |
| C5 | N4 | C3 | 123.2° | 121.4° |
| C5 | C13 | C14 | 119.5° | 120.1° |
| C5 | C13 | C18 | 120.4° | 120.1° |
| N4 | C3 | N2 | 119.5° | 120.9° |
| C3 | N2 | C1 | 122.0° | 120.0° |
| C3 | N2 | H10 | 106.3° | 120.0° |
| C14 | C13 | C18 | 120.1° | 119.8° |
| C13 | C14 | C15 | 120.7° | 119.8° |
| C13 | C14 | H13 | 119.7° | 120.1° |
| C13 | C18 | C17 | 118.7° | 119.9° |
| C13 | C18 | H15 | 120.7° | 120.1° |
| N2 | C1 | C19 | 108.4° | 109.4° |
| N2 | C1 | H8 | 109.7° | 109.5° |
| N2 | C1 | H9 | 109.8° | 109.5° |
| C1 | N2 | H10 | 106.2° | 120.0° |
| C14 | C15 | C16 | 118.9° | 120.1° |
| C14 | C15 | H3 | 120.6° | 119.9° |
| C15 | C14 | H13 | 119.7° | 120.1° |
| C18 | C17 | C16 | 120.9° | 120.1° |
| C18 | C17 | H4 | 119.6° | 119.9° |
| C17 | C18 | H15 | 120.6° | 120.1° |
| C15 | C16 | C17 | 120.8° | 120.3° |
| C16 | C15 | H3 | 120.6° | 120.0° |
| C15 | C16 | H14 | 119.6° | 119.8° |
| C16 | C17 | H4 | 119.6° | 119.9° |
| C17 | C16 | H14 | 119.6° | 119.9° |
| C1 | C19 | O23 | 125.7° | 125.8° |
| C1 | C19 | C20 | 125.5° | 125.8° |
| C19 | C1 | H8 | 109.7° | 109.5° |
| C19 | C1 | H9 | 109.8° | 109.5° |
| C19 | O23 | C22 | 109.5° | 109.5° |
| O23 | C19 | C20 | 108.8° | 108.4° |
| O23 | C22 | C21 | 107.9° | 108.4° |
| O23 | C22 | H7 | 126.0° | 125.8° |
| C19 | C20 | C21 | 106.3° | 106.9° |
| C19 | C20 | H5 | 126.8° | 126.5° |
| C22 | C21 | C20 | 107.5° | 106.8° |
| C22 | C21 | H6 | 126.3° | 126.6° |
| C21 | C22 | H7 | 126.0° | 125.8° |
| C21 | C20 | H5 | 126.8° | 126.6° |
| C20 | C21 | H6 | 126.3° | 126.6° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | H1 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C9 | C8 | C7 | N6 | 179.5° | 179.9° |
| C9 | C8 | C7 | C12 | 0.4° | 0.0° |
| C8 | C9 | C10 | H2 | 179.1° | 180.0° |
| C10 | C9 | C8 | C7 | 0.9° | 0.0° |
| C9 | C10 | C11 | H2 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C8 | H1 | 179.1° | 179.9° |
| C9 | C10 | C11 | H12 | 179.7° | 180.0° |
| C8 | C7 | C12 | C11 | 0.0° | 0.0° |
| C8 | C7 | N6 | C12 | 179.9° | 179.9° |
| C8 | C7 | N6 | C5 | 179.8° | 180.0° |
| C8 | C7 | C12 | C3 | 179.9° | 179.8° |
| C7 | C8 | C9 | H11 | 179.1° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.1° | 0.0° |
| C10 | C11 | C12 | C3 | 179.9° | 179.8° |
| C11 | C10 | C9 | H11 | 179.1° | 180.0° |
| C11 | C12 | C7 | N6 | 180.0° | 179.9° |
| C11 | C12 | C7 | C3 | 179.9° | 179.8° |
| C11 | C12 | C3 | N4 | 179.7° | 179.7° |
| C11 | C12 | C3 | N2 | 0.2° | 0.3° |
| C12 | C11 | C10 | H2 | 179.6° | 180.0° |
| N6 | C7 | C12 | C3 | 0.1° | 0.3° |
| C7 | N6 | C5 | N4 | 0.8° | 0.0° |
| C7 | N6 | C5 | C13 | 179.0° | 179.7° |
| N6 | C7 | C8 | H1 | 0.5° | 0.0° |
| C12 | C7 | N6 | C5 | 0.2° | 0.0° |
| C7 | C12 | C3 | N4 | 0.2° | 0.5° |
| C7 | C12 | C3 | N2 | 179.7° | 180.0° |
| C12 | C7 | C8 | H1 | 179.6° | 179.9° |
| C7 | C12 | C11 | H12 | 179.9° | 180.0° |
| N6 | C5 | N4 | C13 | 178.4° | 179.7° |
| N6 | C5 | N4 | C3 | 1.1° | 0.3° |
| N6 | C5 | C13 | C14 | 138.4° | 0.3° |
| N6 | C5 | C13 | C18 | 44.1° | 179.5° |
| C12 | C3 | N4 | C5 | 0.7° | 0.5° |
| C12 | C3 | N4 | N2 | 179.5° | 179.4° |
| C12 | C3 | N2 | C1 | 177.0° | 179.5° |
| C12 | C3 | N2 | H10 | 61.3° | 0.5° |
| C3 | C12 | C11 | H12 | 0.2° | 0.2° |
| C5 | N4 | C3 | N2 | 179.7° | 180.0° |
| N4 | C5 | C13 | C14 | 43.3° | 180.0° |
| N4 | C5 | C13 | C18 | 134.3° | 0.3° |
| C13 | C5 | N4 | C3 | 179.4° | 180.0° |
| C5 | C13 | C14 | C18 | 177.6° | 179.7° |
| C5 | C13 | C14 | C15 | 179.0° | 180.0° |
| C5 | C13 | C18 | C17 | 178.4° | 180.0° |
| C5 | C13 | C14 | H13 | 1.0° | 0.0° |
| C5 | C13 | C18 | H15 | 1.5° | 0.0° |
| N4 | C3 | N2 | C1 | 2.4° | 0.1° |
| N4 | C3 | N2 | H10 | 119.3° | 180.0° |
| C3 | N2 | C1 | H10 | 121.7° | 179.9° |
| C3 | N2 | C1 | C19 | 168.6° | 180.0° |
| C3 | N2 | C1 | H8 | 48.8° | 60.0° |
| C3 | N2 | C1 | H9 | 71.6° | 60.1° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.9° | 0.2° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C13 | C14 | C15 | H3 | 179.3° | 179.8° |
| C14 | C13 | C18 | H15 | 179.1° | 179.7° |
| C18 | C13 | C14 | C15 | 1.4° | 0.2° |
| C13 | C18 | C17 | H15 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.0° |
| C13 | C18 | C17 | H4 | 179.8° | 179.7° |
| C18 | C13 | C14 | H13 | 178.6° | 179.8° |
| N2 | C1 | C19 | H8 | 119.8° | 120.0° |
| N2 | C1 | C19 | H9 | 119.9° | 120.0° |
| N2 | C1 | C19 | O23 | 108.9° | 89.6° |
| N2 | C1 | C19 | C20 | 70.9° | 90.0° |
| N2 | C1 | H8 | H9 | 120.5° | 120.0° |
| C14 | C15 | C16 | H3 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.3° | 0.2° |
| C14 | C15 | C16 | H14 | 179.7° | 179.8° |
| C18 | C17 | C16 | C15 | 0.8° | 0.2° |
| C18 | C17 | C16 | H4 | 180.0° | 179.7° |
| C18 | C17 | C16 | H14 | 179.2° | 179.8° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | H4 | 179.2° | 180.0° |
| C16 | C15 | C14 | H13 | 179.2° | 180.0° |
| C17 | C16 | C15 | H3 | 179.7° | 180.0° |
| C16 | C17 | C18 | H15 | 179.8° | 180.0° |
| C1 | C19 | O23 | C20 | 179.8° | 179.7° |
| C1 | C19 | O23 | C22 | 179.7° | 180.0° |
| C1 | C19 | C20 | C21 | 179.7° | 180.0° |
| C1 | C19 | C20 | H5 | 0.3° | 0.3° |
| C19 | C1 | H8 | H9 | 120.5° | 120.0° |
| C19 | C1 | N2 | H10 | 69.7° | 0.0° |
| C19 | O23 | C22 | C21 | 0.8° | 0.2° |
| O23 | C19 | C20 | C21 | 0.1° | 0.4° |
| O23 | C19 | C20 | H5 | 179.9° | 179.9° |
| C19 | O23 | C22 | H7 | 179.2° | 179.8° |
| O23 | C19 | C1 | H8 | 131.3° | 150.4° |
| O23 | C19 | C1 | H9 | 11.0° | 30.4° |
| C22 | O23 | C19 | C20 | 0.5° | 0.3° |
| O23 | C22 | C21 | H7 | 180.0° | 180.0° |
| O23 | C22 | C21 | C20 | 0.9° | 0.0° |
| O23 | C22 | C21 | H6 | 179.1° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.3° |
| C19 | C20 | C21 | H5 | 180.0° | 179.7° |
| C19 | C20 | C21 | H6 | 179.4° | 179.8° |
| C20 | C19 | C1 | H8 | 48.9° | 30.0° |
| C20 | C19 | C1 | H9 | 169.2° | 150.0° |
| C22 | C21 | C20 | H6 | 180.0° | 180.0° |
| C22 | C21 | C20 | H5 | 179.4° | 180.0° |
| C20 | C21 | C22 | H7 | 179.2° | 180.0° |
| H1 | C8 | C9 | H11 | 0.9° | 0.1° |
| H2 | C10 | C9 | H11 | 0.9° | 0.0° |
| H2 | C10 | C11 | H12 | 0.3° | 0.0° |
| H3 | C15 | C14 | H13 | 0.8° | 0.2° |
| H3 | C15 | C16 | H14 | 0.3° | 0.0° |
| H4 | C17 | C16 | H14 | 0.8° | 0.0° |
| H4 | C17 | C18 | H15 | 0.2° | 0.3° |
| H5 | C20 | C21 | H6 | 0.6° | 0.1° |
| H6 | C21 | C22 | H7 | 0.8° | 0.0° |
| H8 | C1 | N2 | H10 | 170.5° | 120.0° |
| H9 | C1 | N2 | H10 | 50.2° | 120.0° |
