A1AOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| N1 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.47Å | |
| C3 | C6 | sing | 1.42Å | 1.44Å | Aromatic |
| C4 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| C6 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | O15 | sing | 1.35Å | 1.32Å | |
| C7 | O11 | doub | 1.22Å | 1.20Å | |
| C8 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C12 | doub | 1.42Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C14 | doub | 1.36Å | 1.35Å | Aromatic |
| C12 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | F17 | sing | 1.35Å | 1.36Å | |
| C18 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.36Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C13 | H29 | sing | 1.08Å | 1.08Å | |
| C20 | H34 | sing | 1.08Å | 1.08Å | |
| C21 | H35 | sing | 1.08Å | 1.08Å | |
| C22 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.08Å | 1.08Å | |
| C3 | H25 | sing | 1.08Å | 1.08Å | |
| O15 | H30 | sing | 0.97Å | 0.95Å | |
| C16 | H31 | sing | 1.08Å | 1.08Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| C19 | H33 | sing | 1.08Å | 1.08Å | |
| C23 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C4 | 123.9° | 125.6° |
| C5 | N1 | C2 | 127.4° | 125.6° |
| N1 | C5 | C8 | 112.7° | 109.5° |
| N1 | C5 | H27 | 108.7° | 109.5° |
| N1 | C5 | H26 | 108.6° | 109.5° |
| C4 | N1 | C2 | 108.3° | 108.8° |
| N1 | C4 | C6 | 107.7° | 107.4° |
| N1 | C4 | C18 | 130.5° | 133.2° |
| N1 | C2 | C3 | 109.3° | 109.1° |
| N1 | C2 | C7 | 123.1° | 125.5° |
| C3 | C2 | C7 | 127.3° | 125.4° |
| C2 | C3 | C6 | 107.6° | 107.7° |
| C2 | C3 | H25 | 126.2° | 126.1° |
| C2 | C7 | O15 | 112.1° | 120.0° |
| C2 | C7 | O11 | 124.4° | 120.0° |
| C3 | C6 | C4 | 107.0° | 107.0° |
| C3 | C6 | C20 | 134.5° | 133.3° |
| C6 | C3 | H25 | 126.2° | 126.2° |
| C6 | C4 | C18 | 121.8° | 119.4° |
| C4 | C6 | C20 | 118.5° | 119.7° |
| C4 | C18 | C23 | 118.6° | 119.8° |
| C4 | C18 | H32 | 120.7° | 120.1° |
| C5 | C8 | C19 | 121.1° | 120.1° |
| C5 | C8 | C9 | 119.7° | 120.2° |
| C8 | C5 | H27 | 108.7° | 109.5° |
| C8 | C5 | H26 | 108.7° | 109.5° |
| C6 | C20 | C24 | 120.1° | 119.8° |
| C6 | C20 | H34 | 120.0° | 120.1° |
| O15 | C7 | O11 | 122.7° | 120.0° |
| C7 | O15 | H30 | 109.5° | 117.0° |
| C19 | C8 | C9 | 119.2° | 119.7° |
| C8 | C19 | C21 | 121.6° | 121.0° |
| C8 | C19 | H33 | 119.2° | 119.5° |
| C8 | C9 | C12 | 119.2° | 119.4° |
| C8 | C9 | C10 | 122.1° | 121.2° |
| C12 | C9 | C10 | 118.7° | 119.4° |
| C9 | C12 | C22 | 119.0° | 119.4° |
| C9 | C12 | C13 | 118.7° | 119.4° |
| C9 | C10 | C14 | 119.0° | 119.6° |
| C9 | C10 | H28 | 120.5° | 120.1° |
| C10 | C14 | C16 | 123.6° | 120.9° |
| C10 | C14 | F17 | 118.1° | 119.5° |
| C14 | C10 | H28 | 120.5° | 120.2° |
| C22 | C12 | C13 | 122.3° | 121.2° |
| C12 | C22 | C21 | 120.6° | 119.6° |
| C12 | C22 | H36 | 119.7° | 120.2° |
| C12 | C13 | C16 | 121.0° | 119.7° |
| C12 | C13 | H29 | 119.5° | 120.2° |
| C13 | C16 | C14 | 119.0° | 120.9° |
| C16 | C13 | H29 | 119.5° | 120.1° |
| C13 | C16 | H31 | 120.5° | 119.6° |
| C16 | C14 | F17 | 118.2° | 119.6° |
| C14 | C16 | H31 | 120.5° | 119.5° |
| C18 | C23 | C24 | 120.7° | 120.7° |
| C23 | C18 | H32 | 120.7° | 120.1° |
| C18 | C23 | H37 | 119.7° | 119.7° |
| C19 | C21 | C22 | 120.4° | 121.0° |
| C19 | C21 | H35 | 119.8° | 119.5° |
| C21 | C19 | H33 | 119.2° | 119.5° |
| C20 | C24 | C23 | 120.4° | 120.6° |
| C24 | C20 | H34 | 120.0° | 120.1° |
| C20 | C24 | H38 | 119.8° | 119.6° |
| C22 | C21 | H35 | 119.8° | 119.5° |
| C21 | C22 | H36 | 119.7° | 120.2° |
| C23 | C24 | H38 | 119.8° | 119.7° |
| C24 | C23 | H37 | 119.7° | 119.7° |
| H27 | C5 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C4 | C2 | 172.6° | 179.8° |
| C5 | N1 | C2 | C3 | 175.3° | 179.8° |
| C5 | N1 | C2 | C7 | 10.3° | 0.0° |
| C5 | N1 | C4 | C6 | 174.7° | 180.0° |
| C5 | N1 | C4 | C18 | 8.1° | 0.0° |
| N1 | C5 | C8 | H27 | 120.5° | 120.0° |
| N1 | C5 | C8 | H26 | 120.5° | 120.1° |
| N1 | C5 | C8 | C19 | 2.4° | 76.3° |
| N1 | C5 | C8 | C9 | 179.1° | 104.0° |
| N1 | C5 | H27 | H26 | 118.5° | 120.0° |
| C4 | N1 | C2 | C3 | 3.0° | 0.4° |
| C4 | N1 | C2 | C7 | 177.4° | 179.8° |
| N1 | C4 | C6 | C3 | 0.5° | 0.0° |
| N1 | C4 | C6 | C18 | 177.5° | 180.0° |
| C4 | N1 | C5 | C8 | 80.9° | 85.8° |
| N1 | C4 | C6 | C20 | 178.4° | 180.0° |
| N1 | C4 | C18 | C23 | 177.7° | 179.9° |
| C4 | N1 | C5 | H27 | 39.5° | 34.2° |
| C4 | N1 | C5 | H26 | 158.6° | 154.2° |
| N1 | C4 | C18 | H32 | 2.3° | 0.0° |
| N1 | C2 | C3 | C7 | 174.1° | 179.8° |
| N1 | C2 | C3 | C6 | 2.7° | 0.4° |
| C2 | N1 | C4 | C6 | 2.1° | 0.2° |
| C2 | N1 | C4 | C18 | 179.3° | 179.7° |
| C2 | N1 | C5 | C8 | 90.2° | 94.5° |
| N1 | C2 | C7 | O15 | 44.4° | 5.7° |
| N1 | C2 | C7 | O11 | 145.3° | 174.3° |
| C2 | N1 | C5 | H27 | 149.3° | 145.5° |
| C2 | N1 | C5 | H26 | 30.3° | 25.5° |
| N1 | C2 | C3 | H25 | 177.3° | 180.0° |
| C2 | C3 | C6 | H25 | 180.0° | 179.6° |
| C2 | C3 | C6 | C4 | 1.3° | 0.3° |
| C2 | C3 | C6 | C20 | 179.9° | 179.7° |
| C3 | C2 | C7 | O15 | 128.9° | 174.5° |
| C3 | C2 | C7 | O11 | 41.4° | 5.5° |
| C7 | C2 | C3 | C6 | 176.8° | 179.7° |
| C2 | C7 | O15 | O11 | 170.5° | 180.0° |
| C7 | C2 | C3 | H25 | 3.2° | 0.2° |
| C2 | C7 | O15 | H30 | 170.5° | 176.0° |
| C3 | C6 | C4 | C20 | 178.8° | 180.0° |
| C3 | C6 | C4 | C18 | 178.0° | 180.0° |
| C3 | C6 | C20 | C24 | 177.8° | 180.0° |
| C3 | C6 | C20 | H34 | 2.2° | 0.0° |
| C6 | C4 | C18 | C23 | 0.9° | 0.0° |
| C4 | C6 | C20 | C24 | 0.6° | 0.0° |
| C4 | C6 | C20 | H34 | 179.3° | 179.9° |
| C4 | C6 | C3 | H25 | 178.7° | 179.8° |
| C6 | C4 | C18 | H32 | 179.1° | 179.9° |
| C18 | C4 | C6 | C20 | 0.9° | 0.0° |
| C4 | C18 | C23 | H32 | 180.0° | 179.9° |
| C4 | C18 | C23 | C24 | 0.6° | 0.0° |
| C4 | C18 | C23 | H37 | 179.4° | 180.0° |
| C5 | C8 | C19 | C9 | 178.5° | 179.8° |
| C5 | C8 | C9 | C12 | 179.3° | 180.0° |
| C5 | C8 | C9 | C10 | 0.7° | 0.1° |
| C5 | C8 | C19 | C21 | 179.4° | 180.0° |
| C8 | C5 | H27 | H26 | 118.6° | 119.9° |
| C5 | C8 | C19 | H33 | 0.6° | 0.1° |
| C6 | C20 | C24 | H34 | 180.0° | 180.0° |
| C6 | C20 | C24 | C23 | 0.4° | 0.0° |
| C6 | C20 | C24 | H38 | 179.6° | 180.0° |
| C20 | C6 | C3 | H25 | 0.1° | 0.2° |
| O11 | C7 | O15 | H30 | 0.0° | 4.0° |
| C19 | C8 | C9 | C12 | 0.8° | 0.3° |
| C19 | C8 | C9 | C10 | 179.2° | 179.7° |
| C8 | C19 | C21 | H33 | 180.0° | 179.9° |
| C8 | C19 | C21 | C22 | 1.8° | 0.1° |
| C19 | C8 | C5 | H27 | 118.0° | 163.7° |
| C19 | C8 | C5 | H26 | 122.9° | 43.8° |
| C8 | C19 | C21 | H35 | 178.2° | 179.7° |
| C8 | C9 | C12 | C10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C14 | 179.1° | 179.9° |
| C8 | C9 | C12 | C22 | 0.8° | 0.0° |
| C8 | C9 | C12 | C13 | 179.7° | 180.0° |
| C9 | C8 | C19 | C21 | 2.1° | 0.2° |
| C9 | C8 | C5 | H27 | 60.4° | 16.0° |
| C9 | C8 | C5 | H26 | 58.6° | 136.0° |
| C8 | C9 | C10 | H28 | 1.0° | 0.0° |
| C9 | C8 | C19 | H33 | 177.9° | 179.7° |
| C12 | C9 | C10 | C14 | 0.9° | 0.0° |
| C9 | C12 | C22 | C13 | 179.5° | 180.0° |
| C9 | C12 | C13 | C16 | 0.4° | 0.0° |
| C9 | C12 | C22 | C21 | 1.1° | 0.3° |
| C12 | C9 | C10 | H28 | 179.1° | 180.0° |
| C9 | C12 | C13 | H29 | 179.6° | 180.0° |
| C9 | C12 | C22 | H36 | 178.9° | 179.7° |
| C9 | C10 | C14 | H28 | 180.0° | 180.0° |
| C10 | C9 | C12 | C22 | 179.2° | 179.9° |
| C10 | C9 | C12 | C13 | 0.3° | 0.0° |
| C9 | C10 | C14 | C16 | 0.9° | 0.0° |
| C9 | C10 | C14 | F17 | 178.6° | 179.9° |
| C10 | C14 | C16 | C13 | 0.2° | 0.0° |
| C10 | C14 | C16 | F17 | 179.4° | 179.9° |
| C10 | C14 | C16 | H31 | 179.9° | 180.0° |
| C22 | C12 | C13 | C16 | 179.9° | 179.9° |
| C12 | C22 | C21 | C19 | 0.1° | 0.3° |
| C12 | C22 | C21 | H36 | 180.0° | 180.0° |
| C22 | C12 | C13 | H29 | 0.1° | 0.0° |
| C12 | C22 | C21 | H35 | 179.9° | 179.9° |
| C12 | C13 | C16 | H29 | 180.0° | 179.9° |
| C12 | C13 | C16 | C14 | 0.5° | 0.0° |
| C13 | C12 | C22 | C21 | 179.4° | 179.7° |
| C13 | C12 | C22 | H36 | 0.6° | 0.3° |
| C12 | C13 | C16 | H31 | 179.5° | 180.0° |
| C13 | C16 | C14 | H31 | 180.0° | 180.0° |
| C13 | C16 | C14 | F17 | 179.3° | 179.9° |
| C16 | C14 | C10 | H28 | 179.1° | 180.0° |
| C14 | C16 | C13 | H29 | 179.5° | 180.0° |
| F17 | C14 | C10 | H28 | 1.5° | 0.1° |
| F17 | C14 | C16 | H31 | 0.7° | 0.1° |
| C18 | C23 | C24 | C20 | 0.4° | 0.0° |
| C18 | C23 | C24 | H37 | 180.0° | 179.9° |
| C18 | C23 | C24 | H38 | 179.6° | 180.0° |
| C19 | C21 | C22 | H35 | 180.0° | 179.7° |
| C19 | C21 | C22 | H36 | 179.9° | 179.7° |
| C20 | C24 | C23 | H38 | 180.0° | 180.0° |
| C20 | C24 | C23 | H37 | 179.6° | 180.0° |
| C22 | C21 | C19 | H33 | 178.2° | 180.0° |
| C23 | C24 | C20 | H34 | 179.6° | 180.0° |
| C24 | C23 | C18 | H32 | 179.3° | 180.0° |
| H29 | C13 | C16 | H31 | 0.5° | 0.1° |
| H34 | C20 | C24 | H38 | 0.4° | 0.0° |
| H35 | C21 | C22 | H36 | 0.2° | 0.0° |
| H35 | C21 | C19 | H33 | 1.8° | 0.4° |
| H38 | C24 | C23 | H37 | 0.4° | 0.0° |
| H32 | C18 | C23 | H37 | 0.6° | 0.1° |
