84H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.35Å | 1.34Å | |
| C4 | C1 | sing | 1.51Å | 1.47Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | O1 | doub | 1.22Å | 1.29Å | |
| C3 | C2 | sing | 1.41Å | 1.39Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | O | sing | 1.35Å | 1.39Å | |
| C1 | C2 | doub | 1.34Å | 1.42Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C | sing | 1.45Å | 1.43Å | |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.52Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C | H61 | sing | 1.09Å | 1.10Å | |
| C | H62 | sing | 1.09Å | 1.10Å | |
| C | H63 | sing | 1.09Å | 1.10Å | |
| C5 | H64 | sing | 1.09Å | 1.10Å | |
| C5 | H65 | sing | 1.09Å | 1.10Å | |
| C8 | H66 | sing | 1.08Å | 1.08Å | |
| C17 | H67 | sing | 1.08Å | 1.08Å | |
| C16 | H68 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 115.3° | 109.5° |
| C5 | C4 | N | 112.6° | 110.6° |
| C5 | C4 | C1 | 108.7° | 110.3° |
| C5 | C4 | H2 | 112.1° | 110.3° |
| C4 | C5 | H64 | 108.0° | 109.4° |
| C4 | C5 | H65 | 108.0° | 109.5° |
| C5 | C6 | C7 | 123.7° | 119.9° |
| C5 | C6 | C11 | 119.1° | 119.9° |
| C6 | C5 | H64 | 108.0° | 109.5° |
| C6 | C5 | H65 | 108.0° | 109.5° |
| C4 | N | C3 | 115.3° | 107.2° |
| N | C4 | C1 | 96.3° | 104.9° |
| N | C4 | H2 | 113.0° | 110.2° |
| C4 | N | H9 | 122.3° | 126.5° |
| N | C3 | O1 | 127.0° | 124.5° |
| N | C3 | C2 | 109.4° | 111.1° |
| C3 | N | H9 | 122.3° | 126.4° |
| C4 | C1 | O | 118.9° | 126.8° |
| C4 | C1 | C2 | 114.6° | 106.3° |
| C1 | C4 | H2 | 113.1° | 110.3° |
| C6 | C7 | C8 | 121.0° | 120.1° |
| C7 | C6 | C11 | 117.2° | 120.2° |
| C6 | C7 | H3 | 119.5° | 119.9° |
| C7 | C8 | C9 | 121.5° | 119.9° |
| C8 | C7 | H3 | 119.5° | 119.9° |
| C7 | C8 | H66 | 119.2° | 120.1° |
| C6 | C11 | C10 | 122.6° | 120.1° |
| C6 | C11 | H5 | 118.7° | 119.9° |
| O1 | C3 | C2 | 123.6° | 124.5° |
| C3 | C2 | C1 | 104.3° | 110.5° |
| C3 | C2 | H1 | 127.9° | 124.8° |
| C8 | C9 | C10 | 116.4° | 119.7° |
| C8 | C9 | C12 | 123.0° | 120.1° |
| C9 | C8 | H66 | 119.2° | 120.0° |
| O | C1 | C2 | 126.2° | 126.9° |
| C1 | O | C | 122.0° | 117.0° |
| C1 | C2 | H1 | 127.9° | 124.7° |
| C11 | C10 | C9 | 121.3° | 119.9° |
| C11 | C10 | H4 | 119.3° | 120.0° |
| C10 | C11 | H5 | 118.7° | 120.0° |
| O | C | H61 | 109.5° | 109.4° |
| O | C | H62 | 109.5° | 109.5° |
| O | C | H63 | 109.4° | 109.5° |
| C10 | C9 | C12 | 120.6° | 120.1° |
| C9 | C10 | H4 | 119.3° | 120.1° |
| C9 | C12 | C13 | 122.0° | 120.1° |
| C9 | C12 | C17 | 121.9° | 120.1° |
| C12 | C13 | C14 | 122.2° | 119.9° |
| C13 | C12 | C17 | 116.1° | 119.8° |
| C12 | C13 | H6 | 118.9° | 120.1° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C14 | C13 | H6 | 118.9° | 120.1° |
| C13 | C14 | H7 | 120.0° | 119.9° |
| C12 | C17 | C16 | 121.9° | 119.9° |
| C12 | C17 | H67 | 119.1° | 120.1° |
| C14 | C15 | C16 | 118.9° | 120.2° |
| C15 | C14 | H7 | 120.0° | 120.0° |
| C14 | C15 | H8 | 120.5° | 119.9° |
| C17 | C16 | C15 | 120.9° | 120.1° |
| C16 | C17 | H67 | 119.1° | 120.1° |
| C17 | C16 | H68 | 119.5° | 119.9° |
| C16 | C15 | H8 | 120.5° | 119.9° |
| C15 | C16 | H68 | 119.6° | 119.9° |
| H61 | C | H62 | 109.4° | 109.5° |
| H61 | C | H63 | 109.5° | 109.5° |
| H62 | C | H63 | 109.5° | 109.5° |
| H64 | C5 | H65 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H64 | 120.8° | 119.9° |
| C4 | C5 | C6 | H65 | 120.9° | 120.0° |
| C5 | C4 | N | C1 | 113.3° | 119.0° |
| C5 | C4 | N | H2 | 128.3° | 122.2° |
| C5 | C4 | N | C3 | 114.1° | 118.6° |
| C5 | C4 | C1 | H2 | 125.2° | 122.1° |
| C4 | C5 | C6 | C7 | 87.4° | 89.8° |
| C4 | C5 | C6 | C11 | 94.3° | 90.0° |
| C5 | C4 | C1 | O | 59.0° | 61.0° |
| C5 | C4 | C1 | C2 | 115.6° | 118.7° |
| C4 | C5 | H64 | H65 | 117.3° | 120.0° |
| C5 | C4 | N | H9 | 65.9° | 61.0° |
| C6 | C5 | C4 | N | 51.3° | 69.3° |
| C6 | C5 | C4 | C1 | 54.1° | 175.0° |
| C5 | C6 | C7 | C11 | 178.4° | 179.8° |
| C5 | C6 | C7 | C8 | 179.0° | 179.7° |
| C5 | C6 | C11 | C10 | 179.5° | 179.7° |
| C6 | C5 | C4 | H2 | 179.9° | 52.8° |
| C5 | C6 | C7 | H3 | 1.0° | 0.3° |
| C5 | C6 | C11 | H5 | 0.5° | 0.2° |
| C6 | C5 | H64 | H65 | 117.3° | 120.0° |
| C4 | N | C3 | H9 | 180.0° | 179.6° |
| N | C4 | C1 | H2 | 118.3° | 118.7° |
| C4 | N | C3 | O1 | 179.4° | 179.7° |
| C4 | N | C3 | C2 | 2.1° | 0.2° |
| N | C4 | C1 | O | 175.5° | 179.8° |
| N | C4 | C1 | C2 | 0.8° | 0.4° |
| N | C4 | C5 | H64 | 172.2° | 50.6° |
| N | C4 | C5 | H65 | 69.5° | 170.6° |
| C3 | N | C4 | C1 | 0.8° | 0.4° |
| N | C3 | O1 | C2 | 178.2° | 179.9° |
| N | C3 | C2 | C1 | 2.4° | 0.1° |
| N | C3 | C2 | H1 | 177.6° | 179.9° |
| C3 | N | C4 | H2 | 117.6° | 119.2° |
| C4 | C1 | C2 | C3 | 2.0° | 0.3° |
| C4 | C1 | O | C2 | 174.0° | 179.7° |
| C4 | C1 | O | C | 173.5° | 179.7° |
| C4 | C1 | C2 | H1 | 178.0° | 179.8° |
| C1 | C4 | C5 | H64 | 66.7° | 65.0° |
| C1 | C4 | C5 | H65 | 175.0° | 54.9° |
| C1 | C4 | N | H9 | 179.2° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C7 | C6 | C11 | C10 | 1.0° | 0.1° |
| C7 | C6 | C11 | H5 | 179.0° | 180.0° |
| C7 | C6 | C5 | H64 | 151.7° | 150.3° |
| C7 | C6 | C5 | H65 | 33.4° | 30.2° |
| C6 | C7 | C8 | H66 | 179.5° | 180.0° |
| C8 | C7 | C6 | C11 | 0.7° | 0.1° |
| C7 | C8 | C9 | H66 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C7 | C8 | C9 | C12 | 179.4° | 180.0° |
| C6 | C11 | C10 | H5 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 1.2° | 0.0° |
| C11 | C6 | C7 | H3 | 179.3° | 179.9° |
| C6 | C11 | C10 | H4 | 178.8° | 179.9° |
| C11 | C6 | C5 | H64 | 26.6° | 29.9° |
| C11 | C6 | C5 | H65 | 144.9° | 150.0° |
| O1 | C3 | C2 | C1 | 179.1° | 180.0° |
| O1 | C3 | C2 | H1 | 0.9° | 0.1° |
| O1 | C3 | N | H9 | 0.6° | 0.1° |
| C3 | C2 | C1 | O | 176.3° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | N | H9 | 177.9° | 179.8° |
| C8 | C9 | C10 | C11 | 1.0° | 0.0° |
| C8 | C9 | C10 | C12 | 179.9° | 179.9° |
| C8 | C9 | C12 | C13 | 2.6° | 0.1° |
| C8 | C9 | C12 | C17 | 178.1° | 179.8° |
| C9 | C8 | C7 | H3 | 179.5° | 179.9° |
| C8 | C9 | C10 | H4 | 179.0° | 179.9° |
| O | C1 | C2 | H1 | 3.7° | 0.1° |
| O | C1 | C4 | H2 | 66.2° | 61.1° |
| C1 | O | C | H61 | 180.0° | 180.0° |
| C1 | O | C | H62 | 60.0° | 60.0° |
| C1 | O | C | H63 | 60.0° | 60.0° |
| C2 | C1 | O | C | 12.5° | 0.0° |
| C2 | C1 | C4 | H2 | 119.1° | 119.1° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C12 | 179.1° | 180.0° |
| O | C | H61 | H62 | 120.0° | 120.0° |
| O | C | H61 | H63 | 120.0° | 120.0° |
| O | C | H62 | H63 | 120.0° | 120.0° |
| C10 | C9 | C12 | C13 | 177.5° | 180.0° |
| C10 | C9 | C12 | C17 | 1.8° | 0.1° |
| C9 | C10 | C11 | H5 | 178.7° | 180.0° |
| C10 | C9 | C8 | H66 | 179.4° | 180.0° |
| C9 | C12 | C13 | C17 | 179.3° | 179.9° |
| C9 | C12 | C13 | C14 | 180.0° | 180.0° |
| C9 | C12 | C17 | C16 | 179.8° | 180.0° |
| C12 | C9 | C10 | H4 | 0.9° | 0.0° |
| C9 | C12 | C13 | H6 | 0.0° | 0.3° |
| C12 | C9 | C8 | H66 | 0.5° | 0.1° |
| C9 | C12 | C17 | H67 | 0.3° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C17 | C16 | 0.9° | 0.1° |
| C12 | C13 | C14 | H7 | 179.9° | 180.0° |
| C13 | C12 | C17 | H67 | 179.1° | 180.0° |
| C14 | C13 | C12 | C17 | 0.7° | 0.1° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C13 | C14 | C15 | H8 | 179.2° | 180.0° |
| C12 | C17 | C16 | H67 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 0.3° | 0.1° |
| C17 | C12 | C13 | H6 | 179.3° | 179.7° |
| C12 | C17 | C16 | H68 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 179.9° | 179.7° |
| C14 | C15 | C16 | H68 | 179.4° | 180.0° |
| C17 | C16 | C15 | H68 | 180.0° | 180.0° |
| C17 | C16 | C15 | H8 | 179.3° | 179.9° |
| C16 | C15 | C14 | H7 | 179.2° | 180.0° |
| C15 | C16 | C17 | H67 | 179.7° | 180.0° |
| H2 | C4 | C5 | H64 | 59.1° | 172.8° |
| H2 | C4 | C5 | H65 | 59.2° | 67.2° |
| H2 | C4 | N | H9 | 62.4° | 61.3° |
| H3 | C7 | C8 | H66 | 0.5° | 0.0° |
| H4 | C10 | C11 | H5 | 1.2° | 0.0° |
| H6 | C13 | C14 | H7 | 0.1° | 0.3° |
| H7 | C14 | C15 | H8 | 0.8° | 0.0° |
| H8 | C15 | C16 | H68 | 0.6° | 0.0° |
| H61 | C | H62 | H63 | 120.0° | 120.0° |
| H67 | C17 | C16 | H68 | 0.3° | 0.1° |
