DF2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.35Å | 1.32Å | Aromatic |
| C2 | N3 | doub | 1.35Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.45Å | 1.39Å | Aromatic |
| C10 | N90 | sing | 1.37Å | 1.33Å | Aromatic |
| C10 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.40Å | 1.37Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | C6 | doub | 1.34Å | 1.34Å | Aromatic |
| C26 | O27 | sing | 1.42Å | 1.43Å | |
| C26 | C23 | sing | 1.53Å | 1.52Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.12Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N90 | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.42Å | 1.40Å | Aromatic |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| N9 | C4 | sing | 1.39Å | 1.31Å | |
| N9 | C8 | sing | 1.45Å | 1.45Å | |
| C4 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| N90 | H90 | sing | 1.01Å | 1.02Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | C18 | sing | 1.44Å | 1.43Å | Aromatic |
| C23 | C8 | sing | 1.53Å | 1.54Å | |
| C23 | O24 | sing | 1.43Å | 1.47Å | |
| C23 | H23 | sing | 1.10Å | 1.12Å | |
| C8 | H8C1 | sing | 1.10Å | 1.12Å | |
| C8 | H8C2 | sing | 1.09Å | 1.12Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| HN1 | N9 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 120.9° | 128.7° |
| N1 | C2 | H2 | 119.6° | 115.6° |
| C2 | N1 | C6 | 121.1° | 111.0° |
| N3 | C2 | H2 | 119.6° | 115.6° |
| C2 | N3 | C4 | 120.8° | 118.2° |
| C11 | C10 | N90 | 122.2° | 121.0° |
| C11 | C10 | C1 | 129.4° | 131.0° |
| C10 | C11 | C12 | 123.5° | 119.8° |
| C10 | C11 | C16 | 117.6° | 119.9° |
| N90 | C10 | C1 | 108.4° | 108.1° |
| C10 | N90 | C6 | 110.4° | 109.5° |
| C10 | N90 | H90 | 124.9° | 125.6° |
| C10 | C1 | C5 | 106.8° | 107.5° |
| C10 | C1 | C18 | 127.1° | 122.9° |
| C12 | C11 | C16 | 118.8° | 120.3° |
| C11 | C12 | C13 | 120.7° | 119.8° |
| C11 | C12 | H12 | 119.6° | 121.0° |
| C11 | C16 | C15 | 120.8° | 119.9° |
| C11 | C16 | H16 | 119.6° | 121.0° |
| C13 | C12 | H12 | 119.6° | 119.2° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | H16 | 119.6° | 119.1° |
| C20 | C19 | C18 | 115.4° | 120.0° |
| C20 | C19 | H19 | 122.3° | 119.2° |
| C19 | C20 | C21 | 121.9° | 120.0° |
| C19 | C20 | H20 | 119.1° | 120.0° |
| C18 | C19 | H19 | 122.3° | 120.9° |
| C19 | C18 | C17 | 117.9° | 120.1° |
| C19 | C18 | C1 | 124.7° | 120.0° |
| C21 | C20 | H20 | 119.0° | 120.0° |
| C20 | C21 | C22 | 126.5° | 120.0° |
| C20 | C21 | H21 | 116.8° | 120.0° |
| C22 | C21 | H21 | 116.8° | 120.0° |
| C21 | C22 | C17 | 107.6° | 120.0° |
| C21 | C22 | H22 | 126.2° | 120.0° |
| C17 | C22 | H22 | 126.2° | 120.0° |
| C22 | C17 | C18 | 130.7° | 120.0° |
| C22 | C17 | H17 | 114.6° | 119.1° |
| N1 | C6 | C5 | 120.7° | 126.7° |
| N1 | C6 | N90 | 130.9° | 125.3° |
| O27 | C26 | C23 | 106.6° | 108.9° |
| O27 | C26 | H261 | 113.3° | 108.0° |
| O27 | C26 | H262 | 113.3° | 107.5° |
| C26 | O27 | H27 | 106.6° | 106.6° |
| C23 | C26 | H261 | 113.3° | 111.1° |
| C23 | C26 | H262 | 113.3° | 111.5° |
| C26 | C23 | C8 | 105.4° | 113.3° |
| C26 | C23 | O24 | 113.4° | 108.5° |
| C26 | C23 | H23 | 108.5° | 109.3° |
| H261 | C26 | H262 | 97.2° | 109.7° |
| C5 | C6 | N90 | 108.4° | 108.0° |
| C6 | C5 | C4 | 116.1° | 117.4° |
| C6 | C5 | C1 | 106.1° | 106.9° |
| C6 | N90 | H90 | 124.8° | 124.9° |
| C4 | C5 | C1 | 137.8° | 135.7° |
| C5 | C4 | N9 | 124.0° | 121.9° |
| C5 | C4 | N3 | 120.5° | 118.0° |
| C5 | C1 | C18 | 126.0° | 129.6° |
| C4 | N9 | C8 | 116.5° | 123.6° |
| N9 | C4 | N3 | 115.4° | 120.2° |
| C4 | N9 | HN1 | 107.2° | 118.3° |
| N9 | C8 | C23 | 106.3° | 111.3° |
| N9 | C8 | H8C1 | 113.4° | 108.2° |
| N9 | C8 | H8C2 | 113.4° | 109.2° |
| C8 | N9 | HN1 | 107.2° | 118.0° |
| C18 | C17 | H17 | 114.6° | 121.0° |
| C17 | C18 | C1 | 117.4° | 119.9° |
| C8 | C23 | O24 | 112.5° | 109.7° |
| C8 | C23 | H23 | 108.5° | 109.3° |
| C23 | C8 | H8C1 | 113.4° | 109.9° |
| C23 | C8 | H8C2 | 113.4° | 110.3° |
| O24 | C23 | H23 | 108.5° | 106.6° |
| C23 | O24 | H24 | 112.5° | 106.4° |
| H8C1 | C8 | H8C2 | 97.0° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| C2 | N1 | C6 | C5 | 1.2° | 0.0° |
| C2 | N1 | C6 | N90 | 177.1° | 180.0° |
| N1 | C2 | N3 | C4 | 2.9° | 0.0° |
| N3 | C2 | N1 | C6 | 2.9° | 0.0° |
| C2 | N3 | C4 | C5 | 1.2° | 0.0° |
| C2 | N3 | C4 | N9 | 179.6° | 180.0° |
| H2 | C2 | N1 | C6 | 177.1° | 180.0° |
| H2 | C2 | N3 | C4 | 177.1° | 179.9° |
| C11 | C10 | N90 | C1 | 179.4° | 180.0° |
| C10 | C11 | C12 | C16 | 178.5° | 180.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 0.1° | 0.1° |
| C10 | C11 | C16 | C15 | 179.6° | 179.9° |
| C10 | C11 | C16 | H16 | 0.4° | 0.1° |
| C11 | C10 | N90 | C6 | 178.8° | 179.9° |
| C11 | C10 | C1 | C5 | 180.0° | 180.0° |
| C11 | C10 | N90 | H90 | 1.1° | 0.1° |
| C11 | C10 | C1 | C18 | 2.5° | 0.1° |
| N90 | C10 | C11 | C12 | 166.4° | 90.0° |
| N90 | C10 | C11 | C16 | 12.1° | 90.0° |
| C10 | N90 | C6 | N1 | 179.4° | 180.0° |
| C10 | N90 | C6 | C5 | 2.1° | 0.0° |
| C10 | N90 | C6 | H90 | 180.0° | 179.9° |
| N90 | C10 | C1 | C5 | 0.6° | 0.0° |
| N90 | C10 | C1 | C18 | 178.1° | 179.9° |
| C1 | C10 | C11 | C12 | 12.9° | 90.0° |
| C1 | C10 | C11 | C16 | 168.6° | 89.9° |
| C10 | C1 | C18 | C19 | 82.7° | 90.1° |
| C10 | C1 | C5 | C6 | 0.7° | 0.0° |
| C1 | C10 | N90 | C6 | 1.7° | 0.0° |
| C10 | C1 | C5 | C4 | 179.7° | 180.0° |
| C10 | C1 | C5 | C18 | 177.6° | 179.9° |
| C1 | C10 | N90 | H90 | 178.3° | 179.9° |
| C10 | C1 | C18 | C17 | 98.5° | 89.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C11 | C12 | C13 | H13 | 179.0° | 179.9° |
| C12 | C11 | C16 | C15 | 1.1° | 0.1° |
| C12 | C11 | C16 | H16 | 179.0° | 179.9° |
| C16 | C11 | C12 | C13 | 1.6° | 0.0° |
| C16 | C11 | C12 | H12 | 178.4° | 179.9° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C11 | C16 | C15 | H16 | 180.0° | 179.9° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| H12 | C12 | C13 | C14 | 179.0° | 180.0° |
| H12 | C12 | C13 | H13 | 1.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.1° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.3° | 179.9° |
| H14 | C14 | C15 | H15 | 0.7° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.4° | 0.0° |
| C19 | C20 | C21 | H21 | 178.6° | 179.9° |
| C20 | C19 | C18 | C17 | 1.2° | 0.0° |
| C20 | C19 | C18 | C1 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.6° | 0.0° |
| C18 | C19 | C20 | H20 | 179.4° | 179.9° |
| C19 | C18 | C17 | C22 | 3.0° | 0.0° |
| C19 | C18 | C1 | C5 | 100.2° | 90.0° |
| C19 | C18 | C17 | C1 | 178.8° | 180.0° |
| C19 | C18 | C17 | H17 | 177.0° | 179.9° |
| H19 | C19 | C20 | C21 | 179.4° | 179.9° |
| H19 | C19 | C20 | H20 | 0.6° | 0.0° |
| H19 | C19 | C18 | C17 | 178.7° | 179.9° |
| H19 | C19 | C18 | C1 | 0.0° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 178.6° | 179.9° |
| H20 | C20 | C21 | H21 | 1.4° | 0.2° |
| C21 | C22 | C17 | H22 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 2.2° | 0.0° |
| C21 | C22 | C17 | H17 | 177.8° | 179.9° |
| H21 | C21 | C22 | C17 | 180.0° | 179.9° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| C22 | C17 | C18 | H17 | 180.0° | 179.9° |
| C22 | C17 | C18 | C1 | 178.2° | 179.9° |
| H22 | C22 | C17 | C18 | 177.8° | 180.0° |
| H22 | C22 | C17 | H17 | 2.2° | 0.0° |
| N1 | C6 | C5 | N90 | 178.6° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| N1 | C6 | C5 | C1 | 179.7° | 180.0° |
| N1 | C6 | N90 | H90 | 0.6° | 0.1° |
| O27 | C26 | C23 | H261 | 125.3° | 118.9° |
| O27 | C26 | C23 | H262 | 125.3° | 118.5° |
| O27 | C26 | H261 | H262 | 119.2° | 116.9° |
| O27 | C26 | C23 | C8 | 69.8° | 178.9° |
| O27 | C26 | C23 | O24 | 166.8° | 59.1° |
| O27 | C26 | C23 | H23 | 46.3° | 56.7° |
| C23 | C26 | H261 | H262 | 119.2° | 123.7° |
| C23 | C26 | O27 | H27 | 180.0° | 155.0° |
| C26 | C23 | C8 | N9 | 129.6° | 60.2° |
| C26 | C23 | C8 | O24 | 124.0° | 121.4° |
| C26 | C23 | C8 | H23 | 116.0° | 122.1° |
| C26 | C23 | O24 | H23 | 120.5° | 117.6° |
| C26 | C23 | C8 | H8C1 | 4.3° | 180.0° |
| C26 | C23 | C8 | H8C2 | 105.1° | 61.2° |
| C26 | C23 | O24 | H24 | 60.6° | 154.3° |
| H261 | C26 | O27 | H27 | 54.8° | 34.2° |
| H261 | C26 | C23 | C8 | 55.5° | 60.0° |
| H261 | C26 | C23 | O24 | 67.9° | 178.0° |
| H261 | C26 | C23 | H23 | 171.6° | 62.1° |
| H262 | C26 | O27 | H27 | 54.7° | 84.1° |
| H262 | C26 | C23 | C8 | 165.0° | 62.7° |
| H262 | C26 | C23 | O24 | 41.5° | 59.4° |
| H262 | C26 | C23 | H23 | 79.0° | 175.2° |
| C6 | C5 | C4 | C1 | 178.9° | 180.0° |
| C6 | C5 | C4 | N9 | 177.9° | 180.0° |
| C6 | C5 | C4 | N3 | 0.4° | 0.0° |
| C5 | C6 | N90 | H90 | 177.9° | 179.9° |
| C6 | C5 | C1 | C18 | 176.9° | 179.9° |
| N90 | C6 | C5 | C4 | 179.1° | 180.0° |
| N90 | C6 | C5 | C1 | 1.7° | 0.0° |
| C5 | C4 | N9 | N3 | 178.4° | 180.0° |
| C5 | C4 | N9 | C8 | 172.1° | 180.0° |
| C4 | C5 | C1 | C18 | 2.1° | 0.1° |
| C5 | C4 | N9 | HN1 | 52.1° | 0.1° |
| C1 | C5 | C4 | N9 | 1.1° | 0.0° |
| C1 | C5 | C4 | N3 | 179.3° | 180.0° |
| C5 | C1 | C18 | C17 | 78.6° | 90.0° |
| C4 | N9 | C8 | HN1 | 120.0° | 179.9° |
| C4 | N9 | C8 | C23 | 83.7° | 179.1° |
| C4 | N9 | C8 | H8C1 | 151.0° | 60.0° |
| C4 | N9 | C8 | H8C2 | 41.6° | 57.1° |
| C8 | N9 | C4 | N3 | 6.2° | 0.0° |
| N9 | C8 | C23 | H8C1 | 125.3° | 119.9° |
| N9 | C8 | C23 | H8C2 | 125.3° | 121.3° |
| N9 | C8 | C23 | O24 | 106.5° | 61.2° |
| N9 | C8 | C23 | H23 | 13.6° | 177.8° |
| N9 | C8 | H8C1 | H8C2 | 119.3° | 118.0° |
| N3 | C4 | N9 | HN1 | 126.2° | 179.9° |
| H17 | C17 | C18 | C1 | 1.8° | 0.1° |
| C8 | C23 | O24 | H23 | 120.0° | 118.2° |
| C23 | C8 | H8C1 | H8C2 | 119.3° | 120.3° |
| C8 | C23 | O24 | H24 | 180.0° | 81.4° |
| C23 | C8 | N9 | HN1 | 156.3° | 0.8° |
| O24 | C23 | C8 | H8C1 | 128.3° | 58.6° |
| O24 | C23 | C8 | H8C2 | 18.8° | 177.4° |
| H23 | C23 | C8 | H8C1 | 111.7° | 57.9° |
| H23 | C23 | C8 | H8C2 | 138.8° | 60.9° |
| H23 | C23 | O24 | H24 | 60.0° | 36.8° |
| H8C1 | C8 | N9 | HN1 | 31.0° | 120.0° |
| H8C2 | C8 | N9 | HN1 | 78.4° | 122.8° |
