A1IBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | O15 | sing | 1.43Å | 1.44Å | |
| C17 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| O15 | C14 | sing | 1.36Å | 1.38Å | |
| C14 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N8 | sing | 1.37Å | 1.42Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| N8 | N7 | doub | 1.29Å | 1.27Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N7 | C6 | sing | 1.37Å | 1.45Å | |
| C21 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C3 | O4 | sing | 1.36Å | 1.37Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13C | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C16 | H16C | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19C | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 115.2° | 109.5° |
| C19 | C18 | H18B | 108.0° | 109.5° |
| C19 | C18 | H18A | 108.0° | 109.5° |
| C18 | C19 | H19C | 109.5° | 109.5° |
| C18 | C19 | H19B | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.5° | 109.5° |
| C18 | C17 | C20 | 119.5° | 119.9° |
| C18 | C17 | C14 | 122.1° | 120.0° |
| C17 | C18 | H18B | 108.0° | 109.5° |
| C17 | C18 | H18A | 108.0° | 109.4° |
| C16 | O15 | C14 | 115.8° | 117.0° |
| O15 | C16 | H16A | 109.5° | 109.5° |
| O15 | C16 | H16B | 109.5° | 109.5° |
| O15 | C16 | H16C | 109.5° | 109.5° |
| C20 | C17 | C14 | 118.4° | 120.1° |
| C17 | C20 | C9 | 120.8° | 119.9° |
| C17 | C20 | H20 | 119.6° | 120.1° |
| C17 | C14 | O15 | 118.9° | 119.9° |
| C17 | C14 | C11 | 122.0° | 120.2° |
| C20 | C9 | N8 | 110.8° | 120.1° |
| C20 | C9 | C10 | 119.7° | 119.8° |
| C9 | C20 | H20 | 119.6° | 120.1° |
| O15 | C14 | C11 | 119.1° | 119.9° |
| C14 | C11 | C10 | 118.0° | 120.1° |
| C14 | C11 | C12 | 122.7° | 119.9° |
| N8 | C9 | C10 | 129.5° | 120.1° |
| C9 | N8 | N7 | 123.3° | 120.0° |
| C9 | C10 | C11 | 121.1° | 119.9° |
| C9 | C10 | H10 | 119.5° | 120.1° |
| N8 | N7 | C6 | 125.4° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C11 | C10 | H10 | 119.5° | 120.0° |
| C11 | C12 | C13 | 116.5° | 109.5° |
| C11 | C12 | H12B | 107.7° | 109.4° |
| C11 | C12 | H12A | 107.7° | 109.5° |
| N7 | C6 | C21 | 132.6° | 120.1° |
| N7 | C6 | C5 | 107.5° | 120.2° |
| C6 | C21 | C22 | 120.2° | 120.0° |
| C21 | C6 | C5 | 119.3° | 119.7° |
| C6 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | C2 | 121.1° | 120.2° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 119.5° | 119.9° |
| C13 | C12 | H12B | 107.7° | 109.5° |
| C13 | C12 | H12A | 107.7° | 109.5° |
| C12 | C13 | H13C | 109.5° | 109.4° |
| C12 | C13 | H13B | 109.4° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C6 | C5 | C3 | 119.5° | 119.8° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C22 | C2 | C3 | 118.2° | 120.3° |
| C22 | C2 | C1 | 120.5° | 119.9° |
| C2 | C22 | H22 | 119.5° | 119.9° |
| C5 | C3 | C2 | 121.6° | 120.0° |
| C5 | C3 | O4 | 120.5° | 120.0° |
| C3 | C5 | H5 | 120.3° | 120.1° |
| C3 | C2 | C1 | 121.1° | 119.8° |
| C2 | C3 | O4 | 117.8° | 120.0° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C3 | O4 | H4 | 109.5° | 114.0° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.4° | 109.5° |
| H12B | C12 | H12A | 109.5° | 109.4° |
| H13C | C13 | H13B | 109.5° | 109.4° |
| H13C | C13 | H13A | 109.5° | 109.5° |
| H13B | C13 | H13A | 109.5° | 109.6° |
| H16A | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16C | 109.5° | 109.5° |
| H16B | C16 | H16C | 109.5° | 109.5° |
| H18B | C18 | H18A | 109.4° | 109.5° |
| H19C | C19 | H19B | 109.5° | 109.5° |
| H19C | C19 | H19A | 109.5° | 109.5° |
| H19B | C19 | H19A | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H18B | 120.8° | 120.1° |
| C19 | C18 | C17 | H18A | 120.8° | 119.9° |
| C19 | C18 | C17 | C20 | 123.1° | 90.0° |
| C19 | C18 | C17 | C14 | 59.9° | 90.3° |
| C19 | C18 | H18B | H18A | 117.4° | 120.0° |
| C18 | C19 | H19C | H19B | 120.0° | 120.0° |
| C18 | C19 | H19C | H19A | 120.0° | 120.0° |
| C18 | C19 | H19B | H19A | 120.0° | 120.0° |
| C18 | C17 | C20 | C14 | 177.1° | 179.7° |
| C18 | C17 | C20 | C9 | 177.1° | 180.0° |
| C18 | C17 | C14 | O15 | 1.2° | 0.3° |
| C18 | C17 | C14 | C11 | 177.1° | 179.7° |
| C17 | C18 | H18B | H18A | 117.4° | 119.9° |
| C17 | C18 | C19 | H19C | 180.0° | 172.7° |
| C17 | C18 | C19 | H19B | 60.0° | 52.7° |
| C17 | C18 | C19 | H19A | 60.0° | 67.3° |
| C18 | C17 | C20 | H20 | 2.9° | 0.2° |
| C16 | O15 | C14 | C17 | 80.7° | 98.1° |
| C16 | O15 | C14 | C11 | 97.7° | 82.0° |
| O15 | C16 | H16A | H16B | 120.0° | 120.0° |
| O15 | C16 | H16A | H16C | 120.0° | 120.0° |
| O15 | C16 | H16B | H16C | 120.0° | 120.0° |
| C17 | C20 | C9 | H20 | 180.0° | 179.8° |
| C20 | C17 | C14 | O15 | 178.2° | 180.0° |
| C20 | C17 | C14 | C11 | 0.1° | 0.0° |
| C17 | C20 | C9 | N8 | 179.3° | 180.0° |
| C17 | C20 | C9 | C10 | 0.0° | 0.6° |
| C20 | C17 | C18 | H18B | 116.0° | 30.1° |
| C20 | C17 | C18 | H18A | 2.3° | 150.1° |
| C14 | C17 | C20 | C9 | 0.0° | 0.3° |
| C17 | C14 | O15 | C11 | 178.4° | 180.0° |
| C17 | C14 | C11 | C10 | 0.1° | 0.1° |
| C17 | C14 | C11 | C12 | 179.1° | 180.0° |
| C14 | C17 | C18 | H18B | 60.9° | 149.6° |
| C14 | C17 | C18 | H18A | 179.3° | 29.6° |
| C14 | C17 | C20 | H20 | 180.0° | 179.9° |
| C20 | C9 | N8 | C10 | 179.1° | 179.5° |
| C20 | C9 | N8 | N7 | 141.4° | 31.0° |
| C20 | C9 | C10 | C11 | 0.0° | 0.5° |
| C20 | C9 | C10 | H10 | 180.0° | 179.7° |
| O15 | C14 | C11 | C10 | 178.2° | 180.0° |
| O15 | C14 | C11 | C12 | 2.5° | 0.0° |
| C14 | O15 | C16 | H16A | 180.0° | 173.1° |
| C14 | O15 | C16 | H16B | 60.0° | 53.1° |
| C14 | O15 | C16 | H16C | 60.0° | 66.9° |
| C14 | C11 | C10 | C9 | 0.1° | 0.2° |
| C14 | C11 | C10 | C12 | 179.3° | 179.9° |
| C14 | C11 | C12 | C13 | 177.9° | 82.5° |
| C14 | C11 | C10 | H10 | 179.9° | 180.0° |
| C14 | C11 | C12 | H12B | 56.8° | 157.5° |
| C14 | C11 | C12 | H12A | 61.1° | 37.6° |
| N8 | C9 | C10 | C11 | 179.1° | 180.0° |
| C9 | N8 | N7 | C6 | 11.7° | 28.6° |
| N8 | C9 | C10 | H10 | 0.9° | 0.2° |
| N8 | C9 | C20 | H20 | 0.7° | 0.2° |
| C10 | C9 | N8 | N7 | 39.5° | 149.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 179.2° | 179.7° |
| C10 | C9 | C20 | H20 | 179.9° | 179.7° |
| N8 | N7 | C6 | C21 | 25.9° | 160.4° |
| N8 | N7 | C6 | C5 | 163.4° | 20.1° |
| C10 | C11 | C12 | C13 | 1.4° | 97.6° |
| C10 | C11 | C12 | H12B | 122.4° | 22.4° |
| C10 | C11 | C12 | H12A | 119.6° | 142.4° |
| C11 | C12 | C13 | H12B | 121.0° | 120.0° |
| C11 | C12 | C13 | H12A | 121.0° | 120.1° |
| C12 | C11 | C10 | H10 | 0.8° | 0.1° |
| C11 | C12 | H12B | H12A | 116.8° | 120.0° |
| C11 | C12 | C13 | H13C | 180.0° | 60.0° |
| C11 | C12 | C13 | H13B | 60.0° | 59.9° |
| C11 | C12 | C13 | H13A | 60.0° | 180.0° |
| N7 | C6 | C21 | C5 | 169.7° | 179.4° |
| N7 | C6 | C21 | C22 | 169.5° | 179.7° |
| N7 | C6 | C5 | C3 | 172.0° | 180.0° |
| N7 | C6 | C5 | H5 | 8.1° | 0.1° |
| N7 | C6 | C21 | H21 | 10.5° | 0.5° |
| C6 | C21 | C22 | H21 | 180.0° | 179.2° |
| C6 | C21 | C22 | C2 | 0.0° | 0.5° |
| C21 | C6 | C5 | C3 | 0.1° | 0.6° |
| C21 | C6 | C5 | H5 | 179.8° | 179.5° |
| C6 | C21 | C22 | H22 | 180.0° | 179.5° |
| C22 | C21 | C6 | C5 | 0.2° | 0.8° |
| C21 | C22 | C2 | H22 | 180.0° | 180.0° |
| C21 | C22 | C2 | C3 | 0.4° | 0.1° |
| C21 | C22 | C2 | C1 | 175.0° | 179.8° |
| C13 | C12 | H12B | H12A | 116.8° | 120.0° |
| C12 | C13 | H13C | H13B | 120.0° | 119.9° |
| C12 | C13 | H13C | H13A | 120.0° | 120.0° |
| C12 | C13 | H13B | H13A | 120.0° | 120.0° |
| C6 | C5 | C3 | H5 | 180.0° | 179.9° |
| C6 | C5 | C3 | C2 | 0.2° | 0.0° |
| C6 | C5 | C3 | O4 | 177.2° | 180.0° |
| C5 | C6 | C21 | H21 | 179.8° | 179.9° |
| C22 | C2 | C3 | C5 | 0.5° | 0.3° |
| C22 | C2 | C3 | C1 | 175.3° | 179.7° |
| C22 | C2 | C3 | O4 | 177.1° | 179.7° |
| C22 | C2 | C1 | H1A | 87.7° | 89.7° |
| C22 | C2 | C1 | H1B | 152.3° | 30.3° |
| C22 | C2 | C1 | H1C | 32.4° | 150.2° |
| C2 | C22 | C21 | H21 | 180.0° | 179.7° |
| C5 | C3 | C2 | O4 | 177.5° | 180.0° |
| C5 | C3 | C2 | C1 | 174.9° | 180.0° |
| C5 | C3 | O4 | H4 | 180.0° | 94.8° |
| C2 | C3 | O4 | H4 | 2.5° | 85.2° |
| C2 | C3 | C5 | H5 | 179.8° | 179.9° |
| C3 | C2 | C1 | H1A | 87.6° | 90.0° |
| C3 | C2 | C1 | H1B | 32.4° | 150.0° |
| C3 | C2 | C1 | H1C | 152.4° | 30.0° |
| C3 | C2 | C22 | H22 | 179.7° | 180.0° |
| C1 | C2 | C3 | O4 | 7.6° | 0.0° |
| C2 | C1 | H1A | H1B | 120.0° | 119.9° |
| C2 | C1 | H1A | H1C | 120.0° | 120.1° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C1 | C2 | C22 | H22 | 5.0° | 0.3° |
| O4 | C3 | C5 | H5 | 2.7° | 0.1° |
| H1A | C1 | H1B | H1C | 120.0° | 120.0° |
| H12B | C12 | C13 | H13C | 58.9° | 180.0° |
| H12B | C12 | C13 | H13B | 178.9° | 60.0° |
| H12B | C12 | C13 | H13A | 61.1° | 60.0° |
| H12A | C12 | C13 | H13C | 59.0° | 60.0° |
| H12A | C12 | C13 | H13B | 61.0° | 180.0° |
| H12A | C12 | C13 | H13A | 179.0° | 59.9° |
| H13C | C13 | H13B | H13A | 120.0° | 120.1° |
| H16A | C16 | H16B | H16C | 120.0° | 120.0° |
| H18B | C18 | C19 | H19C | 59.2° | 67.2° |
| H18B | C18 | C19 | H19B | 60.9° | 172.8° |
| H18B | C18 | C19 | H19A | 179.2° | 52.8° |
| H18A | C18 | C19 | H19C | 59.2° | 52.8° |
| H18A | C18 | C19 | H19B | 179.2° | 67.2° |
| H18A | C18 | C19 | H19A | 60.9° | 172.8° |
| H19C | C19 | H19B | H19A | 120.0° | 120.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.2° |
