A1IMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.45Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | S7 | sing | 1.75Å | 1.73Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.36Å | |
| N9 | C10 | doub | 1.29Å | 1.29Å | |
| C10 | N11 | sing | 1.37Å | 1.37Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C14 | O15 | sing | 1.43Å | 1.43Å | |
| N11 | C16 | sing | 1.40Å | 1.43Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | N20 | sing | 1.40Å | 1.39Å | |
| N20 | C21 | sing | 1.46Å | 1.45Å | |
| N20 | C22 | sing | 1.46Å | 1.45Å | |
| C19 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C2 | sing | 1.51Å | 1.51Å | |
| C8 | S7 | sing | 1.77Å | 1.74Å | Aromatic |
| C14 | C10 | sing | 1.53Å | 1.50Å | |
| C24 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6C | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C22 | H22C | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21C | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 123.0° | 121.7° |
| O1 | C2 | C14 | 122.7° | 121.7° |
| C2 | C3 | C4 | 130.7° | 128.0° |
| C2 | C3 | C8 | 117.8° | 119.7° |
| C3 | C2 | C14 | 114.3° | 116.6° |
| C3 | C4 | C5 | 114.4° | 114.8° |
| C4 | C3 | C8 | 111.5° | 112.3° |
| C3 | C4 | H4 | 122.8° | 122.6° |
| C4 | C5 | C6 | 128.2° | 124.4° |
| C4 | C5 | S7 | 111.0° | 111.3° |
| C5 | C4 | H4 | 122.8° | 122.6° |
| C6 | C5 | S7 | 120.8° | 124.3° |
| C5 | C6 | H6B | 109.5° | 109.5° |
| C5 | C6 | H6C | 109.4° | 109.5° |
| C5 | C6 | H6A | 109.5° | 109.5° |
| C5 | S7 | C8 | 91.7° | 92.3° |
| C3 | C8 | N9 | 127.5° | 122.5° |
| C3 | C8 | S7 | 111.4° | 109.2° |
| C8 | N9 | C10 | 115.4° | 124.6° |
| N9 | C8 | S7 | 121.2° | 128.3° |
| N9 | C10 | N11 | 126.9° | 135.7° |
| N9 | C10 | C14 | 125.1° | 118.4° |
| C10 | N11 | C12 | 112.4° | 109.5° |
| C10 | N11 | C16 | 127.8° | 125.2° |
| N11 | C10 | C14 | 108.0° | 105.7° |
| N11 | C12 | C13 | 103.9° | 106.2° |
| C12 | N11 | C16 | 119.8° | 125.3° |
| N11 | C12 | H12A | 110.8° | 110.1° |
| N11 | C12 | H12B | 110.8° | 110.2° |
| C12 | C13 | C14 | 105.5° | 100.7° |
| C13 | C12 | H12A | 110.9° | 110.1° |
| C13 | C12 | H12B | 110.9° | 110.1° |
| C12 | C13 | H13A | 110.5° | 111.2° |
| C12 | C13 | H13B | 110.5° | 111.2° |
| C13 | C14 | O15 | 111.7° | 109.9° |
| C13 | C14 | C2 | 113.5° | 109.0° |
| C13 | C14 | C10 | 102.3° | 101.2° |
| C14 | C13 | H13A | 110.4° | 111.1° |
| C14 | C13 | H13B | 110.5° | 111.2° |
| O15 | C14 | C2 | 109.4° | 109.8° |
| O15 | C14 | C10 | 108.2° | 110.6° |
| C14 | O15 | H15 | 109.5° | 114.0° |
| N11 | C16 | C17 | 120.3° | 120.0° |
| N11 | C16 | C24 | 120.4° | 120.0° |
| C16 | C17 | C18 | 120.5° | 120.0° |
| C17 | C16 | C24 | 119.3° | 120.0° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C17 | C18 | H18 | 119.6° | 119.9° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C18 | C19 | N20 | 121.1° | 120.0° |
| C18 | C19 | C23 | 117.9° | 120.0° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| C19 | N20 | C21 | 121.4° | 120.0° |
| C19 | N20 | C22 | 121.2° | 120.0° |
| N20 | C19 | C23 | 120.9° | 120.0° |
| C21 | N20 | C22 | 117.4° | 120.0° |
| N20 | C21 | H21C | 109.5° | 109.5° |
| N20 | C21 | H21B | 109.5° | 109.5° |
| N20 | C21 | H21A | 109.5° | 109.5° |
| N20 | C22 | H22A | 109.5° | 109.5° |
| N20 | C22 | H22B | 109.5° | 109.5° |
| N20 | C22 | H22C | 109.5° | 109.5° |
| C19 | C23 | C24 | 121.1° | 120.0° |
| C19 | C23 | H23 | 119.5° | 120.1° |
| C23 | C24 | C16 | 120.4° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C24 | C23 | H23 | 119.4° | 120.0° |
| C2 | C14 | C10 | 111.5° | 115.9° |
| C16 | C24 | H24 | 119.8° | 120.0° |
| H6B | C6 | H6C | 109.5° | 109.5° |
| H6B | C6 | H6A | 109.4° | 109.5° |
| H6C | C6 | H6A | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 110.1° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22C | 109.5° | 109.5° |
| H22B | C22 | H22C | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 111.1° |
| H21C | C21 | H21B | 109.5° | 109.5° |
| H21C | C21 | H21A | 109.4° | 109.4° |
| H21B | C21 | H21A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C14 | 179.9° | 180.0° |
| O1 | C2 | C3 | C4 | 19.2° | 6.3° |
| O1 | C2 | C3 | C8 | 163.1° | 173.1° |
| O1 | C2 | C14 | C13 | 33.9° | 50.9° |
| O1 | C2 | C14 | O15 | 91.5° | 69.5° |
| O1 | C2 | C14 | C10 | 148.9° | 164.2° |
| C2 | C3 | C4 | C8 | 177.8° | 179.4° |
| C2 | C3 | C4 | C5 | 177.8° | 178.1° |
| C2 | C3 | C8 | N9 | 2.9° | 2.8° |
| C3 | C2 | C14 | C13 | 146.0° | 129.1° |
| C3 | C2 | C14 | O15 | 88.6° | 110.5° |
| C2 | C3 | C8 | S7 | 178.0° | 177.3° |
| C3 | C2 | C14 | C10 | 31.0° | 15.8° |
| C2 | C3 | C4 | H4 | 2.2° | 1.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.1° | 179.6° |
| C3 | C4 | C5 | S7 | 0.0° | 0.5° |
| C4 | C3 | C8 | N9 | 179.0° | 176.7° |
| C4 | C3 | C2 | C14 | 160.9° | 173.7° |
| C4 | C3 | C8 | S7 | 0.1° | 3.2° |
| C4 | C5 | C6 | S7 | 179.1° | 179.9° |
| C5 | C4 | C3 | C8 | 0.0° | 2.5° |
| C4 | C5 | S7 | C8 | 0.1° | 1.2° |
| C4 | C5 | C6 | H6B | 179.1° | 180.0° |
| C4 | C5 | C6 | H6C | 59.1° | 59.9° |
| C4 | C5 | C6 | H6A | 61.0° | 60.0° |
| C6 | C5 | S7 | C8 | 179.1° | 178.7° |
| C5 | C6 | H6B | H6C | 120.0° | 120.1° |
| C5 | C6 | H6B | H6A | 120.0° | 120.0° |
| C5 | C6 | H6C | H6A | 120.0° | 120.0° |
| C6 | C5 | C4 | H4 | 0.9° | 0.3° |
| C5 | S7 | C8 | C3 | 0.1° | 2.5° |
| C5 | S7 | C8 | N9 | 179.0° | 177.4° |
| S7 | C5 | C6 | H6B | 0.0° | 0.0° |
| S7 | C5 | C6 | H6C | 120.0° | 120.0° |
| S7 | C5 | C6 | H6A | 120.0° | 120.0° |
| S7 | C5 | C4 | H4 | 179.9° | 179.6° |
| C3 | C8 | N9 | S7 | 179.0° | 179.9° |
| C3 | C8 | N9 | C10 | 5.3° | 2.5° |
| C8 | C3 | C2 | C14 | 16.8° | 6.9° |
| C8 | C3 | C4 | H4 | 180.0° | 177.6° |
| C8 | N9 | C10 | N11 | 167.5° | 166.2° |
| C8 | N9 | C10 | C14 | 13.9° | 7.6° |
| N9 | C10 | N11 | C14 | 178.8° | 174.4° |
| N9 | C10 | N11 | C12 | 163.4° | 145.0° |
| N9 | C10 | C14 | C13 | 153.9° | 134.2° |
| N9 | C10 | C14 | O15 | 88.0° | 109.4° |
| N9 | C10 | N11 | C16 | 16.8° | 35.0° |
| N9 | C10 | C14 | C2 | 32.3° | 16.5° |
| C10 | N9 | C8 | S7 | 175.7° | 177.6° |
| C10 | N11 | C12 | C16 | 179.9° | 180.0° |
| C10 | N11 | C12 | C13 | 0.2° | 5.3° |
| N11 | C10 | C14 | C13 | 27.2° | 41.3° |
| N11 | C10 | C14 | O15 | 90.8° | 75.1° |
| C10 | N11 | C16 | C17 | 139.0° | 180.0° |
| N11 | C10 | C14 | C2 | 148.9° | 159.0° |
| C10 | N11 | C16 | C24 | 39.2° | 0.6° |
| C10 | N11 | C12 | H12A | 118.9° | 113.8° |
| C10 | N11 | C12 | H12B | 119.3° | 124.6° |
| N11 | C12 | C13 | H12A | 119.1° | 119.1° |
| N11 | C12 | C13 | H12B | 119.1° | 119.3° |
| N11 | C12 | C13 | C14 | 16.9° | 20.1° |
| C12 | N11 | C16 | C17 | 41.2° | 0.0° |
| C12 | N11 | C10 | C14 | 17.8° | 29.3° |
| C12 | N11 | C16 | C24 | 140.6° | 179.5° |
| N11 | C12 | H12A | H12B | 122.6° | 121.7° |
| N11 | C12 | C13 | H13A | 102.5° | 137.9° |
| N11 | C12 | C13 | H13B | 136.3° | 97.8° |
| C12 | C13 | C14 | H13A | 119.4° | 117.8° |
| C12 | C13 | C14 | H13B | 119.4° | 117.9° |
| C12 | C13 | C14 | O15 | 89.1° | 81.4° |
| C13 | C12 | N11 | C16 | 179.7° | 174.6° |
| C12 | C13 | C14 | C2 | 146.7° | 158.2° |
| C12 | C13 | C14 | C10 | 26.4° | 35.5° |
| C13 | C12 | H12A | H12B | 122.6° | 121.6° |
| C12 | C13 | H13A | H13B | 121.9° | 124.4° |
| C13 | C14 | O15 | C2 | 126.5° | 119.9° |
| C13 | C14 | O15 | C10 | 111.9° | 110.9° |
| C13 | C14 | C2 | C10 | 114.9° | 113.3° |
| C14 | C13 | C12 | H12A | 136.0° | 139.2° |
| C14 | C13 | C12 | H12B | 102.2° | 99.2° |
| C14 | C13 | H13A | H13B | 121.8° | 124.4° |
| C13 | C14 | O15 | H15 | 180.0° | 179.2° |
| O15 | C14 | C2 | C10 | 119.6° | 126.3° |
| O15 | C14 | C13 | H13A | 151.6° | 36.4° |
| O15 | C14 | C13 | H13B | 30.3° | 160.7° |
| N11 | C16 | C17 | C24 | 178.2° | 179.5° |
| N11 | C16 | C17 | C18 | 177.7° | 180.0° |
| N11 | C16 | C24 | C23 | 177.4° | 179.8° |
| C16 | N11 | C10 | C14 | 162.0° | 150.7° |
| C16 | N11 | C12 | H12A | 61.2° | 66.2° |
| C16 | N11 | C12 | H12B | 60.6° | 55.4° |
| N11 | C16 | C24 | H24 | 2.6° | 0.0° |
| N11 | C16 | C17 | H17 | 2.3° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C24 | C23 | 0.8° | 0.7° |
| C16 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C16 | C24 | H24 | 179.2° | 179.5° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | N20 | 178.9° | 179.8° |
| C17 | C18 | C19 | C23 | 0.0° | 0.3° |
| C18 | C17 | C16 | C24 | 0.5° | 0.5° |
| C18 | C19 | N20 | C23 | 178.8° | 179.9° |
| C18 | C19 | N20 | C21 | 15.3° | 0.0° |
| C18 | C19 | N20 | C22 | 163.5° | 180.0° |
| C18 | C19 | C23 | C24 | 0.2° | 0.1° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C23 | H23 | 179.8° | 180.0° |
| C19 | N20 | C21 | C22 | 178.8° | 180.0° |
| N20 | C19 | C23 | C24 | 178.6° | 180.0° |
| N20 | C19 | C18 | H18 | 1.1° | 0.0° |
| C19 | N20 | C22 | H22A | 180.0° | 90.0° |
| C19 | N20 | C22 | H22B | 60.0° | 150.0° |
| C19 | N20 | C22 | H22C | 60.0° | 30.0° |
| C19 | N20 | C21 | H21C | 180.0° | 90.0° |
| C19 | N20 | C21 | H21B | 60.0° | 150.0° |
| C19 | N20 | C21 | H21A | 60.0° | 30.0° |
| N20 | C19 | C23 | H23 | 1.4° | 0.1° |
| C21 | N20 | C19 | C23 | 163.5° | 179.9° |
| C21 | N20 | C22 | H22A | 1.1° | 90.0° |
| C21 | N20 | C22 | H22B | 118.9° | 30.0° |
| C21 | N20 | C22 | H22C | 121.2° | 150.0° |
| N20 | C21 | H21C | H21B | 120.0° | 120.0° |
| N20 | C21 | H21C | H21A | 120.0° | 120.0° |
| N20 | C21 | H21B | H21A | 120.0° | 120.1° |
| C22 | N20 | C19 | C23 | 17.7° | 0.1° |
| N20 | C22 | H22A | H22B | 120.0° | 120.0° |
| N20 | C22 | H22A | H22C | 120.0° | 120.1° |
| N20 | C22 | H22B | H22C | 120.0° | 120.0° |
| C22 | N20 | C21 | H21C | 1.1° | 90.0° |
| C22 | N20 | C21 | H21B | 121.2° | 30.0° |
| C22 | N20 | C21 | H21A | 118.8° | 150.0° |
| C19 | C23 | C24 | H23 | 180.0° | 179.9° |
| C19 | C23 | C24 | C16 | 0.6° | 0.4° |
| C23 | C19 | C18 | H18 | 179.9° | 179.9° |
| C19 | C23 | C24 | H24 | 179.4° | 179.8° |
| C23 | C24 | C16 | H24 | 180.0° | 179.8° |
| C2 | C14 | C13 | H13A | 27.3° | 84.0° |
| C2 | C14 | C13 | H13B | 93.9° | 40.3° |
| C2 | C14 | O15 | H15 | 53.5° | 59.3° |
| C10 | C14 | C13 | H13A | 92.9° | 153.4° |
| C10 | C14 | C13 | H13B | 145.8° | 82.3° |
| C10 | C14 | O15 | H15 | 68.2° | 69.9° |
| C24 | C16 | C17 | H17 | 179.5° | 179.5° |
| C16 | C24 | C23 | H23 | 179.4° | 179.5° |
| H6B | C6 | H6C | H6A | 120.0° | 120.0° |
| H18 | C18 | C17 | H17 | 0.1° | 0.2° |
| H12A | C12 | C13 | H13A | 16.6° | 103.0° |
| H12A | C12 | C13 | H13B | 104.6° | 21.3° |
| H12B | C12 | C13 | H13A | 138.5° | 18.6° |
| H12B | C12 | C13 | H13B | 17.2° | 142.9° |
| H24 | C24 | C23 | H23 | 0.6° | 0.3° |
| H22A | C22 | H22B | H22C | 120.0° | 120.0° |
| H21C | C21 | H21B | H21A | 120.0° | 119.9° |
