022
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.36Å | 1.33Å | Aromatic |
| C1 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | N2 | sing | 1.37Å | 1.33Å | Aromatic |
| C11 | N2 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | C15 | sing | 1.48Å | 1.48Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | C24 | doub | 1.36Å | 1.39Å | Aromatic |
| C24 | N29 | sing | 1.37Å | 1.33Å | Aromatic |
| C26 | C27 | sing | 1.41Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.35Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C35 | sing | 1.51Å | 1.51Å | |
| C28 | N29 | sing | 1.37Å | 1.34Å | Aromatic |
| N29 | C45 | sing | 1.40Å | 1.35Å | Aromatic |
| C37 | C35 | sing | 1.53Å | 1.52Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.51Å | 1.51Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| O41 | C38 | doub | 1.21Å | 1.25Å | |
| C38 | O43 | sing | 1.34Å | 1.25Å | |
| O43 | HO43 | sing | 0.97Å | 0.95Å | |
| C45 | C51 | doub | 1.39Å | 1.40Å | Aromatic |
| C45 | C47 | sing | 1.39Å | 1.39Å | Aromatic |
| C64 | C47 | sing | 1.51Å | 1.49Å | |
| C47 | C48 | doub | 1.38Å | 1.38Å | Aromatic |
| C48 | C49 | sing | 1.40Å | 1.38Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C50 | C49 | doub | 1.40Å | 1.40Å | Aromatic |
| C49 | C58 | sing | 1.48Å | 1.50Å | |
| C51 | C50 | sing | 1.38Å | 1.40Å | Aromatic |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C58 | N62 | sing | 1.35Å | 1.33Å | |
| C58 | O59 | doub | 1.22Å | 1.22Å | |
| N62 | HN62 | sing | 0.97Å | 1.00Å | |
| N62 | HN6A | sing | 0.97Å | 1.00Å | |
| C64 | H64 | sing | 1.09Å | 1.10Å | |
| C64 | H64A | sing | 1.09Å | 1.10Å | |
| C64 | H64B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N5 | 104.3° | 108.6° |
| N2 | C1 | H1 | 127.9° | 125.7° |
| C1 | N2 | C3 | 115.2° | 107.0° |
| C1 | N2 | C11 | 121.3° | 126.5° |
| N5 | C1 | H1 | 127.8° | 125.7° |
| C1 | N5 | C4 | 109.0° | 109.4° |
| C3 | N2 | C11 | 123.5° | 126.5° |
| N2 | C3 | C4 | 103.1° | 106.8° |
| N2 | C3 | H3 | 128.4° | 126.6° |
| N2 | C11 | C13 | 120.8° | 119.9° |
| N2 | C11 | C17 | 123.2° | 119.9° |
| C4 | C3 | H3 | 128.4° | 126.6° |
| C3 | C4 | N5 | 108.4° | 108.2° |
| C3 | C4 | H4 | 125.8° | 125.9° |
| N5 | C4 | H4 | 125.8° | 125.9° |
| C13 | C11 | C17 | 116.0° | 120.2° |
| C11 | C13 | C14 | 122.8° | 120.1° |
| C11 | C13 | H13 | 118.6° | 120.0° |
| C11 | C17 | C16 | 122.5° | 120.1° |
| C11 | C17 | H17 | 118.8° | 120.0° |
| C14 | C13 | H13 | 118.6° | 119.9° |
| C13 | C14 | C15 | 119.4° | 119.9° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C15 | C14 | H14 | 120.3° | 120.1° |
| C14 | C15 | C24 | 119.2° | 120.1° |
| C14 | C15 | C16 | 119.9° | 119.9° |
| C24 | C15 | C16 | 120.9° | 120.1° |
| C15 | C24 | C26 | 127.9° | 126.1° |
| C15 | C24 | N29 | 126.1° | 126.0° |
| C15 | C16 | C17 | 119.2° | 119.9° |
| C15 | C16 | H16 | 120.4° | 120.1° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C16 | C17 | H17 | 118.7° | 120.0° |
| C26 | C24 | N29 | 106.0° | 107.9° |
| C24 | C26 | C27 | 107.3° | 107.4° |
| C24 | C26 | H26 | 126.3° | 126.2° |
| C24 | N29 | C28 | 113.1° | 108.5° |
| C24 | N29 | C45 | 128.0° | 125.8° |
| C27 | C26 | H26 | 126.4° | 126.4° |
| C26 | C27 | C28 | 107.8° | 107.8° |
| C26 | C27 | H27 | 126.1° | 126.1° |
| C28 | C27 | H27 | 126.1° | 126.1° |
| C27 | C28 | C35 | 128.9° | 125.8° |
| C27 | C28 | N29 | 105.7° | 108.4° |
| C35 | C28 | N29 | 125.5° | 125.8° |
| C28 | C35 | C37 | 112.8° | 109.5° |
| C28 | C35 | H35 | 108.4° | 109.5° |
| C28 | C35 | H35A | 108.4° | 109.5° |
| C28 | N29 | C45 | 118.7° | 125.7° |
| N29 | C45 | C51 | 121.8° | 119.9° |
| N29 | C45 | C47 | 122.0° | 119.9° |
| C37 | C35 | H35 | 108.4° | 109.5° |
| C37 | C35 | H35A | 108.4° | 109.4° |
| C35 | C37 | C38 | 107.4° | 109.5° |
| C35 | C37 | H37 | 110.1° | 109.4° |
| C35 | C37 | H37A | 110.2° | 109.4° |
| H35 | C35 | H35A | 110.5° | 109.5° |
| C38 | C37 | H37 | 110.2° | 109.5° |
| C38 | C37 | H37A | 110.1° | 109.5° |
| C37 | C38 | O41 | 117.5° | 120.0° |
| C37 | C38 | O43 | 119.2° | 120.0° |
| H37 | C37 | H37A | 108.8° | 109.4° |
| O41 | C38 | O43 | 123.3° | 120.0° |
| C38 | O43 | HO43 | 109.5° | 117.0° |
| C51 | C45 | C47 | 116.1° | 120.2° |
| C45 | C51 | C50 | 121.6° | 120.1° |
| C45 | C51 | H51 | 119.2° | 120.0° |
| C45 | C47 | C64 | 120.1° | 120.0° |
| C45 | C47 | C48 | 123.2° | 120.1° |
| C64 | C47 | C48 | 116.7° | 119.9° |
| C47 | C64 | H64 | 109.5° | 109.5° |
| C47 | C64 | H64A | 109.5° | 109.5° |
| C47 | C64 | H64B | 109.5° | 109.5° |
| C47 | C48 | C49 | 119.9° | 119.9° |
| C47 | C48 | H48 | 120.1° | 120.1° |
| C49 | C48 | H48 | 120.0° | 120.0° |
| C48 | C49 | C50 | 119.1° | 119.8° |
| C48 | C49 | C58 | 117.5° | 120.1° |
| C50 | C49 | C58 | 123.4° | 120.1° |
| C49 | C50 | C51 | 120.0° | 119.9° |
| C49 | C50 | H50 | 120.0° | 120.1° |
| C49 | C58 | N62 | 120.7° | 120.0° |
| C49 | C58 | O59 | 117.4° | 120.0° |
| C51 | C50 | H50 | 120.0° | 120.0° |
| C50 | C51 | H51 | 119.2° | 120.0° |
| N62 | C58 | O59 | 121.9° | 120.0° |
| C58 | N62 | HN62 | 120.0° | 120.0° |
| C58 | N62 | HN6A | 120.0° | 120.0° |
| HN62 | N62 | HN6A | 120.0° | 120.1° |
| H64 | C64 | H64A | 109.5° | 109.5° |
| H64 | C64 | H64B | 109.4° | 109.4° |
| H64A | C64 | H64B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N5 | H1 | 180.0° | 179.8° |
| C1 | N2 | C3 | C11 | 179.9° | 180.0° |
| C1 | N2 | C3 | C4 | 0.3° | 0.0° |
| C1 | N2 | C3 | H3 | 179.6° | 180.0° |
| N2 | C1 | N5 | C4 | 0.6° | 0.0° |
| C1 | N2 | C11 | C13 | 63.0° | 179.8° |
| C1 | N2 | C11 | C17 | 116.7° | 0.0° |
| N5 | C1 | N2 | C3 | 0.6° | 0.0° |
| N5 | C1 | N2 | C11 | 179.3° | 180.0° |
| C1 | N5 | C4 | C3 | 0.4° | 0.0° |
| C1 | N5 | C4 | H4 | 179.6° | 179.9° |
| H1 | C1 | N2 | C3 | 179.4° | 179.8° |
| H1 | C1 | N2 | C11 | 0.7° | 0.2° |
| H1 | C1 | N5 | C4 | 179.4° | 179.8° |
| N2 | C3 | C4 | H3 | 180.0° | 179.9° |
| N2 | C3 | C4 | N5 | 0.1° | 0.0° |
| N2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | N2 | C11 | C13 | 116.9° | 0.2° |
| C3 | N2 | C11 | C17 | 63.3° | 180.0° |
| C11 | N2 | C3 | C4 | 179.6° | 180.0° |
| C11 | N2 | C3 | H3 | 0.4° | 0.0° |
| N2 | C11 | C13 | C17 | 179.7° | 179.7° |
| N2 | C11 | C13 | C14 | 179.3° | 180.0° |
| N2 | C11 | C13 | H13 | 0.7° | 0.0° |
| N2 | C11 | C17 | C16 | 179.7° | 179.8° |
| N2 | C11 | C17 | H17 | 0.2° | 0.0° |
| C3 | C4 | N5 | H4 | 180.0° | 179.9° |
| H3 | C3 | C4 | N5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 0.9° | 0.1° |
| C11 | C13 | C14 | H14 | 179.1° | 180.0° |
| C13 | C11 | C17 | C16 | 0.0° | 0.5° |
| C13 | C11 | C17 | H17 | 180.0° | 179.8° |
| C17 | C11 | C13 | C14 | 0.4° | 0.2° |
| C17 | C11 | C13 | H13 | 179.5° | 179.7° |
| C11 | C17 | C16 | C15 | 0.1° | 0.5° |
| C11 | C17 | C16 | H17 | 180.0° | 179.7° |
| C11 | C17 | C16 | H16 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C24 | 179.7° | 179.9° |
| C13 | C14 | C15 | C16 | 1.0° | 0.1° |
| H13 | C13 | C14 | C15 | 179.0° | 180.0° |
| H13 | C13 | C14 | H14 | 1.0° | 0.0° |
| C14 | C15 | C24 | C16 | 178.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.2° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| C14 | C15 | C24 | C26 | 49.5° | 5.4° |
| C14 | C15 | C24 | N29 | 130.4° | 175.0° |
| H14 | C14 | C15 | C24 | 0.3° | 0.0° |
| H14 | C14 | C15 | C16 | 179.0° | 180.0° |
| C24 | C15 | C16 | C17 | 179.2° | 179.8° |
| C24 | C15 | C16 | H16 | 0.8° | 0.0° |
| C15 | C24 | C26 | N29 | 179.9° | 179.7° |
| C15 | C24 | C26 | C27 | 179.1° | 180.0° |
| C15 | C24 | C26 | H26 | 0.9° | 0.1° |
| C15 | C24 | N29 | C28 | 178.7° | 179.9° |
| C15 | C24 | N29 | C45 | 3.5° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | H17 | 179.9° | 179.8° |
| C16 | C15 | C24 | C26 | 131.8° | 174.7° |
| C16 | C15 | C24 | N29 | 48.3° | 4.9° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C24 | C26 | C27 | H26 | 180.0° | 179.9° |
| C24 | C26 | C27 | C28 | 0.1° | 0.1° |
| C24 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C24 | N29 | C28 | 1.2° | 0.4° |
| C26 | C24 | N29 | C45 | 176.4° | 179.7° |
| N29 | C24 | C26 | C27 | 0.8° | 0.3° |
| N29 | C24 | C26 | H26 | 179.2° | 179.8° |
| C24 | N29 | C28 | C27 | 1.2° | 0.4° |
| C24 | N29 | C28 | C35 | 179.0° | 179.8° |
| C24 | N29 | C28 | C45 | 175.7° | 179.8° |
| C24 | N29 | C45 | C51 | 103.7° | 90.0° |
| C24 | N29 | C45 | C47 | 77.5° | 89.7° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C35 | 179.6° | 180.0° |
| C26 | C27 | C28 | N29 | 0.6° | 0.2° |
| H26 | C26 | C27 | C28 | 179.9° | 180.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.1° |
| C27 | C28 | C35 | N29 | 179.8° | 179.8° |
| C27 | C28 | N29 | C45 | 176.9° | 179.8° |
| C27 | C28 | C35 | C37 | 31.9° | 85.0° |
| C27 | C28 | C35 | H35 | 88.1° | 155.0° |
| C27 | C28 | C35 | H35A | 151.9° | 34.9° |
| H27 | C27 | C28 | C35 | 0.5° | 0.1° |
| H27 | C27 | C28 | N29 | 179.4° | 179.7° |
| C35 | C28 | N29 | C45 | 3.3° | 0.0° |
| C28 | C35 | C37 | H35 | 120.0° | 120.0° |
| C28 | C35 | C37 | H35A | 120.0° | 120.0° |
| C28 | C35 | H35 | H35A | 118.6° | 120.0° |
| C28 | C35 | C37 | C38 | 138.4° | NaN° |
| C28 | C35 | C37 | H37 | 101.6° | 60.0° |
| C28 | C35 | C37 | H37A | 18.4° | 60.0° |
| N29 | C28 | C35 | C37 | 147.9° | 94.7° |
| N29 | C28 | C35 | H35 | 92.1° | 25.3° |
| N29 | C28 | C35 | H35A | 27.9° | 145.3° |
| C28 | N29 | C45 | C51 | 81.3° | 89.8° |
| C28 | N29 | C45 | C47 | 97.5° | 90.4° |
| N29 | C45 | C51 | C47 | 178.9° | 179.8° |
| N29 | C45 | C47 | C64 | 1.1° | 0.0° |
| N29 | C45 | C47 | C48 | 179.0° | 179.9° |
| N29 | C45 | C51 | C50 | 178.7° | 179.7° |
| N29 | C45 | C51 | H51 | 1.3° | 0.0° |
| C37 | C35 | H35 | H35A | 118.6° | 120.0° |
| C35 | C37 | C38 | H37 | 120.0° | 120.0° |
| C35 | C37 | C38 | H37A | 120.0° | 120.0° |
| C35 | C37 | H37 | H37A | 120.8° | 119.9° |
| C35 | C37 | C38 | O41 | 147.7° | 0.0° |
| C35 | C37 | C38 | O43 | 32.5° | 180.0° |
| H35 | C35 | C37 | C38 | 18.3° | 60.0° |
| H35 | C35 | C37 | H37 | 138.3° | 180.0° |
| H35 | C35 | C37 | H37A | 101.6° | 60.0° |
| H35A | C35 | C37 | C38 | 101.6° | 60.0° |
| H35A | C35 | C37 | H37 | 18.4° | 60.0° |
| H35A | C35 | C37 | H37A | 138.4° | 180.0° |
| C38 | C37 | H37 | H37A | 120.8° | 120.1° |
| C37 | C38 | O41 | O43 | 179.8° | 179.9° |
| C37 | C38 | O43 | HO43 | 179.8° | 180.0° |
| H37 | C37 | C38 | O41 | 27.7° | 120.0° |
| H37 | C37 | C38 | O43 | 152.5° | 60.1° |
| H37A | C37 | C38 | O41 | 92.3° | 120.0° |
| H37A | C37 | C38 | O43 | 87.5° | 60.0° |
| O41 | C38 | O43 | HO43 | 0.0° | 0.0° |
| C51 | C45 | C47 | C64 | 180.0° | 179.7° |
| C51 | C45 | C47 | C48 | 0.1° | 0.2° |
| C45 | C51 | C50 | C49 | 0.5° | 0.6° |
| C45 | C51 | C50 | H51 | 180.0° | 179.7° |
| C45 | C51 | C50 | H50 | 179.5° | 179.7° |
| C45 | C47 | C64 | C48 | 179.9° | 179.9° |
| C45 | C47 | C48 | C49 | 0.0° | 0.1° |
| C45 | C47 | C48 | H48 | 179.9° | 180.0° |
| C47 | C45 | C51 | C50 | 0.2° | 0.5° |
| C47 | C45 | C51 | H51 | 179.9° | 179.8° |
| C45 | C47 | C64 | H64 | 89.9° | 89.9° |
| C45 | C47 | C64 | H64A | 150.1° | 150.0° |
| C45 | C47 | C64 | H64B | 30.0° | 30.1° |
| C64 | C47 | C48 | C49 | 179.9° | 180.0° |
| C64 | C47 | C48 | H48 | 0.2° | 0.1° |
| C47 | C64 | H64 | H64A | 120.0° | 120.1° |
| C47 | C64 | H64 | H64B | 120.0° | 120.0° |
| C47 | C64 | H64A | H64B | 120.0° | 120.0° |
| C47 | C48 | C49 | H48 | 180.0° | 179.9° |
| C47 | C48 | C49 | C50 | 0.4° | 0.0° |
| C47 | C48 | C49 | C58 | 179.5° | 179.9° |
| C48 | C47 | C64 | H64 | 90.0° | 90.0° |
| C48 | C47 | C64 | H64A | 30.0° | 30.1° |
| C48 | C47 | C64 | H64B | 150.1° | 150.0° |
| C48 | C49 | C50 | C58 | 179.1° | 179.9° |
| C48 | C49 | C50 | C51 | 0.6° | 0.3° |
| C48 | C49 | C50 | H50 | 179.4° | 180.0° |
| C48 | C49 | C58 | N62 | 146.9° | 180.0° |
| C48 | C49 | C58 | O59 | 33.0° | 0.0° |
| H48 | C48 | C49 | C50 | 179.6° | 179.9° |
| H48 | C48 | C49 | C58 | 0.5° | 0.0° |
| C49 | C50 | C51 | H50 | 180.0° | 179.7° |
| C49 | C50 | C51 | H51 | 179.5° | 179.7° |
| C50 | C49 | C58 | N62 | 34.0° | 0.1° |
| C50 | C49 | C58 | O59 | 146.1° | 180.0° |
| C58 | C49 | C50 | C51 | 179.7° | 179.8° |
| C58 | C49 | C50 | H50 | 0.4° | 0.0° |
| C49 | C58 | N62 | O59 | 179.9° | 180.0° |
| C49 | C58 | N62 | HN62 | 179.9° | 0.0° |
| C49 | C58 | N62 | HN6A | 0.1° | 179.9° |
| H50 | C50 | C51 | H51 | 0.5° | 0.0° |
| C58 | N62 | HN62 | HN6A | 180.0° | 179.9° |
| O59 | C58 | N62 | HN62 | 0.0° | 180.0° |
| O59 | C58 | N62 | HN6A | 180.0° | 0.0° |
| H64 | C64 | H64A | H64B | 120.0° | 119.9° |
