02H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C7 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C15 | sing | 1.51Å | 1.49Å | |
| C5 | C2 | sing | 1.53Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | N6 | sing | 1.47Å | 1.44Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O51 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N6 | HN6 | sing | 1.01Å | 1.00Å | |
| C9 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C44 | C18 | sing | 1.48Å | 1.44Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C45 | C44 | doub | 1.39Å | 1.38Å | Aromatic |
| C44 | C49 | sing | 1.40Å | 1.38Å | Aromatic |
| N46 | C45 | sing | 1.32Å | 1.34Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| N46 | C47 | doub | 1.32Å | 1.34Å | Aromatic |
| C47 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | doub | 1.38Å | 1.38Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| O51 | HO51 | sing | 0.97Å | 0.95Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N6 | H6 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 109.5° | 111.0° |
| N1 | C2 | C5 | 111.2° | 109.4° |
| N1 | C2 | C3 | 112.7° | 109.5° |
| N1 | C2 | H2 | 106.8° | 109.4° |
| C2 | N1 | H1 | 109.5° | 111.0° |
| HN1 | N1 | H1 | 109.4° | 111.0° |
| C3 | C4 | C7 | 115.3° | 109.5° |
| C3 | C4 | H4 | 107.6° | 109.4° |
| C3 | C4 | H4A | 107.6° | 109.5° |
| C4 | C3 | C2 | 110.8° | 109.5° |
| C4 | C3 | O51 | 107.4° | 109.5° |
| C4 | C3 | H3 | 110.0° | 109.4° |
| C7 | C4 | H4 | 107.6° | 109.5° |
| C7 | C4 | H4A | 107.6° | 109.5° |
| C4 | C7 | C8 | 108.2° | 109.5° |
| C4 | C7 | N6 | 112.2° | 109.5° |
| C4 | C7 | H7 | 108.4° | 109.5° |
| H4 | C4 | H4A | 111.2° | 109.5° |
| C15 | C5 | C2 | 110.0° | 109.5° |
| C15 | C5 | H5 | 109.3° | 109.5° |
| C15 | C5 | H5A | 109.3° | 109.5° |
| C5 | C15 | C16 | 119.6° | 119.9° |
| C5 | C15 | C20 | 121.2° | 119.9° |
| C2 | C5 | H5 | 109.3° | 109.5° |
| C2 | C5 | H5A | 109.3° | 109.5° |
| C5 | C2 | C3 | 111.7° | 109.5° |
| C5 | C2 | H2 | 107.9° | 109.5° |
| H5 | C5 | H5A | 109.7° | 109.5° |
| C8 | C7 | N6 | 109.5° | 109.5° |
| C8 | C7 | H7 | 111.3° | 109.4° |
| C7 | C8 | C9 | 112.3° | 109.5° |
| C7 | C8 | H8 | 108.6° | 109.4° |
| C7 | C8 | H8A | 108.6° | 109.5° |
| N6 | C7 | H7 | 107.2° | 109.4° |
| C7 | N6 | HN6 | 109.5° | 111.0° |
| C7 | N6 | H6 | 109.5° | 111.1° |
| C9 | C8 | H8 | 108.5° | 109.4° |
| C9 | C8 | H8A | 108.5° | 109.5° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C8 | C9 | C14 | 121.0° | 120.0° |
| H8 | C8 | H8A | 110.4° | 109.5° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C10 | C9 | C14 | 119.5° | 120.0° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.7° | 120.0° |
| C14 | C13 | H13 | 119.6° | 120.0° |
| C13 | C14 | C9 | 119.8° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.1° |
| C13 | C12 | C11 | 119.5° | 120.0° |
| C13 | C12 | H12 | 120.2° | 119.9° |
| C16 | C15 | C20 | 119.2° | 120.2° |
| C15 | C16 | C17 | 120.3° | 120.1° |
| C15 | C16 | H16 | 119.8° | 119.9° |
| C15 | C20 | C19 | 120.3° | 120.1° |
| C15 | C20 | H20 | 119.9° | 119.9° |
| C16 | C17 | C18 | 120.8° | 119.9° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.1° |
| C17 | C18 | C44 | 119.5° | 120.1° |
| C17 | C18 | C19 | 118.8° | 119.8° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.6° | 119.9° |
| C20 | C19 | H19 | 119.7° | 120.0° |
| C3 | C2 | H2 | 106.2° | 109.5° |
| C2 | C3 | O51 | 109.7° | 109.5° |
| C2 | C3 | H3 | 107.8° | 109.5° |
| O51 | C3 | H3 | 111.2° | 109.5° |
| C3 | O51 | HO51 | 109.5° | 114.0° |
| HN6 | N6 | H6 | 109.5° | 111.0° |
| C9 | C14 | H14 | 120.1° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.0° |
| C44 | C18 | C19 | 121.7° | 120.1° |
| C18 | C44 | C45 | 122.1° | 120.5° |
| C18 | C44 | C49 | 120.7° | 120.6° |
| C18 | C19 | H19 | 119.7° | 120.1° |
| C45 | C44 | C49 | 117.2° | 118.9° |
| C44 | C45 | N46 | 125.2° | 120.6° |
| C44 | C45 | H45 | 117.4° | 119.6° |
| C44 | C49 | C48 | 119.7° | 118.3° |
| C44 | C49 | H49 | 120.2° | 120.8° |
| N46 | C45 | H45 | 117.4° | 119.8° |
| C45 | N46 | C47 | 115.2° | 121.9° |
| N46 | C47 | C48 | 124.6° | 121.0° |
| N46 | C47 | H47 | 117.7° | 119.4° |
| C48 | C47 | H47 | 117.7° | 119.5° |
| C47 | C48 | C49 | 118.0° | 119.3° |
| C47 | C48 | H48 | 121.0° | 120.4° |
| C49 | C48 | H48 | 121.0° | 120.3° |
| C48 | C49 | H49 | 120.2° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN1 | H1 | 120.0° | 124.0° |
| N1 | C2 | C3 | C4 | 60.0° | 60.0° |
| N1 | C2 | C5 | C15 | 55.7° | 65.0° |
| N1 | C2 | C5 | C3 | 126.8° | 120.0° |
| N1 | C2 | C5 | H2 | 116.8° | 119.9° |
| N1 | C2 | C5 | H5 | 175.7° | 175.0° |
| N1 | C2 | C5 | H5A | 64.3° | 55.1° |
| N1 | C2 | C3 | H2 | 116.6° | 120.0° |
| N1 | C2 | C3 | O51 | 58.4° | 60.0° |
| N1 | C2 | C3 | H3 | 179.6° | 180.0° |
| HN1 | N1 | C2 | C5 | 180.0° | 60.1° |
| HN1 | N1 | C2 | C3 | 53.7° | 60.0° |
| HN1 | N1 | C2 | H2 | 62.6° | 180.0° |
| C3 | C4 | C7 | H4 | 120.0° | 120.0° |
| C3 | C4 | C7 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4A | 117.6° | 120.0° |
| C4 | C3 | C2 | C5 | 174.0° | 180.0° |
| C3 | C4 | C7 | C8 | 150.7° | 175.0° |
| C3 | C4 | C7 | N6 | 29.8° | 65.0° |
| C3 | C4 | C7 | H7 | 88.5° | 55.0° |
| C4 | C3 | C2 | O51 | 118.4° | 120.0° |
| C4 | C3 | C2 | H3 | 120.4° | 120.0° |
| C4 | C3 | C2 | H2 | 56.6° | 60.0° |
| C4 | C3 | O51 | H3 | 120.4° | 119.9° |
| C4 | C3 | O51 | HO51 | 180.0° | 60.0° |
| C7 | C4 | H4 | H4A | 117.6° | 120.0° |
| C4 | C7 | C8 | N6 | 122.6° | 120.0° |
| C4 | C7 | C8 | H7 | 119.1° | 120.0° |
| C4 | C7 | N6 | H7 | 119.0° | 120.0° |
| C4 | C7 | C8 | C9 | 167.0° | 175.0° |
| C4 | C7 | C8 | H8 | 73.0° | 65.1° |
| C4 | C7 | C8 | H8A | 47.0° | 55.0° |
| C7 | C4 | C3 | C2 | 103.3° | 175.0° |
| C7 | C4 | C3 | O51 | 136.9° | 65.0° |
| C7 | C4 | C3 | H3 | 15.8° | 55.0° |
| C4 | C7 | N6 | HN6 | 180.0° | 60.0° |
| C4 | C7 | N6 | H6 | 60.0° | 176.1° |
| H4 | C4 | C7 | C8 | 30.7° | 55.0° |
| H4 | C4 | C7 | N6 | 90.2° | 175.0° |
| H4 | C4 | C7 | H7 | 151.5° | 65.0° |
| H4 | C4 | C3 | C2 | 136.7° | 55.0° |
| H4 | C4 | C3 | O51 | 16.9° | 175.0° |
| H4 | C4 | C3 | H3 | 104.2° | 65.0° |
| H4A | C4 | C7 | C8 | 89.3° | 65.0° |
| H4A | C4 | C7 | N6 | 149.8° | 55.0° |
| H4A | C4 | C7 | H7 | 31.6° | 175.0° |
| H4A | C4 | C3 | C2 | 16.7° | 65.0° |
| H4A | C4 | C3 | O51 | 103.0° | 55.0° |
| H4A | C4 | C3 | H3 | 135.8° | 175.0° |
| C15 | C5 | C2 | H5 | 120.0° | 120.0° |
| C15 | C5 | C2 | H5A | 120.0° | 120.0° |
| C15 | C5 | H5 | H5A | 119.8° | 120.0° |
| C5 | C15 | C16 | C20 | 179.9° | 179.7° |
| C5 | C15 | C16 | C17 | 179.7° | 180.0° |
| C5 | C15 | C20 | C19 | 180.0° | 180.0° |
| C5 | C15 | C20 | H20 | 0.0° | 0.0° |
| C15 | C5 | C2 | C3 | 177.4° | 175.0° |
| C15 | C5 | C2 | H2 | 61.1° | 54.9° |
| C5 | C15 | C16 | H16 | 0.3° | 0.1° |
| C2 | C5 | H5 | H5A | 119.8° | 120.0° |
| C2 | C5 | C15 | C16 | 104.1° | 90.3° |
| C2 | C5 | C15 | C20 | 76.1° | 90.0° |
| C5 | C2 | C3 | H2 | 117.4° | 120.0° |
| C5 | C2 | C3 | O51 | 67.6° | 60.0° |
| C5 | C2 | C3 | H3 | 53.6° | 60.0° |
| C5 | C2 | N1 | H1 | 60.0° | 63.9° |
| H5 | C5 | C15 | C16 | 135.9° | 29.7° |
| H5 | C5 | C15 | C20 | 43.9° | 150.0° |
| H5 | C5 | C2 | C3 | 57.4° | 55.0° |
| H5 | C5 | C2 | H2 | 58.9° | 65.1° |
| H5A | C5 | C15 | C16 | 15.9° | 149.7° |
| H5A | C5 | C15 | C20 | 164.0° | 30.0° |
| H5A | C5 | C2 | C3 | 62.6° | 65.0° |
| H5A | C5 | C2 | H2 | 179.0° | 175.0° |
| C8 | C7 | N6 | H7 | 120.8° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 119.9° |
| C7 | C8 | C9 | H8A | 120.0° | 120.1° |
| C7 | C8 | H8 | H8A | 118.9° | 120.1° |
| C7 | C8 | C9 | C10 | 119.6° | 90.0° |
| C8 | C7 | N6 | HN6 | 59.8° | 60.0° |
| C7 | C8 | C9 | C14 | 61.0° | 90.0° |
| C8 | C7 | N6 | H6 | 179.8° | 63.9° |
| N6 | C7 | C8 | C9 | 70.4° | 64.9° |
| N6 | C7 | C8 | H8 | 49.6° | 55.0° |
| N6 | C7 | C8 | H8A | 169.6° | 175.0° |
| C7 | N6 | HN6 | H6 | 120.0° | 124.0° |
| H7 | C7 | C8 | C9 | 48.0° | 55.0° |
| H7 | C7 | C8 | H8 | 167.9° | 174.9° |
| H7 | C7 | C8 | H8A | 72.0° | 65.0° |
| H7 | C7 | N6 | HN6 | 61.0° | 180.0° |
| H7 | C7 | N6 | H6 | 59.0° | 56.0° |
| C9 | C8 | H8 | H8A | 118.8° | 120.0° |
| C8 | C9 | C10 | C14 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 0.3° | 0.3° |
| C8 | C9 | C14 | C13 | 179.7° | 179.4° |
| C8 | C9 | C14 | H14 | 0.3° | 0.1° |
| H8 | C8 | C9 | C10 | 0.5° | 30.0° |
| H8 | C8 | C9 | C14 | 178.9° | 150.0° |
| H8A | C8 | C9 | C10 | 120.4° | 150.0° |
| H8A | C8 | C9 | C14 | 59.0° | 30.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C14 | C13 | 0.3° | 0.6° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C9 | C14 | H14 | 179.7° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | C14 | 0.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 179.5° |
| H10 | C10 | C9 | C14 | 179.7° | 179.7° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.4° |
| C13 | C14 | C9 | H14 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 0.2° | 0.6° |
| C14 | C13 | C12 | H12 | 179.8° | 179.9° |
| C12 | C13 | C14 | C9 | 0.1° | 0.9° |
| C13 | C12 | C11 | H12 | 180.0° | 179.5° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.8° |
| H13 | C13 | C14 | C9 | 179.9° | 179.7° |
| H13 | C13 | C12 | C11 | 179.8° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.5° |
| H13 | C13 | C14 | H14 | 0.1° | 0.4° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.3° |
| C16 | C15 | C20 | H20 | 179.9° | 179.7° |
| C20 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C20 | C15 | C16 | H16 | 179.6° | 179.8° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C15 | C20 | C19 | H19 | 179.8° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C44 | 178.6° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C18 | C17 | C16 | H16 | 179.6° | 179.9° |
| C17 | C18 | C44 | C19 | 178.5° | 179.6° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C17 | C18 | C44 | C45 | 55.6° | 0.3° |
| C17 | C18 | C44 | C49 | 123.0° | 180.0° |
| H17 | C17 | C16 | H16 | 0.4° | 0.1° |
| H17 | C17 | C18 | C44 | 1.3° | 0.1° |
| H17 | C17 | C18 | C19 | 179.9° | 179.7° |
| C20 | C19 | C18 | C44 | 178.3° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| H20 | C20 | C19 | C18 | 179.8° | 180.0° |
| H20 | C20 | C19 | H19 | 0.2° | 0.3° |
| C2 | C3 | O51 | H3 | 119.1° | 120.0° |
| C2 | C3 | O51 | HO51 | 59.5° | 60.0° |
| C3 | C2 | N1 | H1 | 66.3° | 176.0° |
| H2 | C2 | C3 | O51 | 175.0° | 180.0° |
| H2 | C2 | C3 | H3 | 63.8° | 60.0° |
| H2 | C2 | N1 | H1 | 177.5° | 56.0° |
| H3 | C3 | O51 | HO51 | 59.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.6° |
| C44 | C18 | C19 | H19 | 1.7° | 0.4° |
| C18 | C44 | C45 | C49 | 178.7° | 179.7° |
| C18 | C44 | C45 | N46 | 178.6° | 180.0° |
| C18 | C44 | C45 | H45 | 1.4° | 0.1° |
| C18 | C44 | C49 | C48 | 179.0° | 179.8° |
| C18 | C44 | C49 | H49 | 1.0° | 0.0° |
| C19 | C18 | C44 | C45 | 125.8° | 179.9° |
| C19 | C18 | C44 | C49 | 55.5° | 0.4° |
| C44 | C45 | N46 | H45 | 180.0° | 179.9° |
| C44 | C45 | N46 | C47 | 0.3° | 0.1° |
| C45 | C44 | C49 | C48 | 0.2° | 0.6° |
| C45 | C44 | C49 | H49 | 179.8° | 179.7° |
| C49 | C44 | C45 | N46 | 0.1° | 0.3° |
| C49 | C44 | C45 | H45 | 179.9° | 179.8° |
| C44 | C49 | C48 | C47 | 0.3° | 0.6° |
| C44 | C49 | C48 | H49 | 180.0° | 179.7° |
| C44 | C49 | C48 | H48 | 179.6° | 179.7° |
| C45 | N46 | C47 | C48 | 0.2° | 0.1° |
| C45 | N46 | C47 | H47 | 179.8° | 180.0° |
| H45 | C45 | N46 | C47 | 179.7° | 180.0° |
| N46 | C47 | C48 | H47 | 180.0° | 179.9° |
| N46 | C47 | C48 | C49 | 0.1° | 0.4° |
| N46 | C47 | C48 | H48 | 179.8° | 180.0° |
| C47 | C48 | C49 | H48 | 180.0° | 179.7° |
| C47 | C48 | C49 | H49 | 179.6° | 179.6° |
| H47 | C47 | C48 | C49 | 179.9° | 179.7° |
| H47 | C47 | C48 | H48 | 0.1° | 0.1° |
| H48 | C48 | C49 | H49 | 0.4° | 0.0° |
