A1ILQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| O2 | C1 | sing | 1.34Å | 1.25Å | |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | N4 | sing | 1.47Å | 1.49Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.46Å | 1.45Å | |
| O8 | C7 | doub | 1.22Å | 1.22Å | |
| N6 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | C9 | sing | 1.41Å | 1.49Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | |
| C9 | S13 | doub | 1.56Å | 1.74Å | |
| C10 | C11 | doub | 1.34Å | 1.40Å | |
| S13 | C12 | sing | 1.83Å | 1.74Å | |
| C11 | C12 | sing | 1.52Å | 1.40Å | |
| C11 | C14 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| N4 | HN41 | sing | 1.01Å | 1.00Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| S13 | H4 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.9° | 120.0° |
| O1 | C1 | C3 | 118.4° | 120.0° |
| O2 | C1 | C3 | 118.7° | 120.0° |
| C1 | O2 | H2 | 109.5° | 117.0° |
| C1 | C3 | N4 | 112.1° | 109.5° |
| C1 | C3 | C5 | 111.2° | 109.4° |
| C1 | C3 | H3 | 107.5° | 109.5° |
| N4 | C3 | C5 | 111.1° | 109.4° |
| N4 | C3 | H3 | 107.6° | 109.5° |
| C3 | N4 | HN4 | 109.5° | 111.1° |
| C3 | N4 | HN41 | 109.5° | 111.0° |
| C3 | C5 | N6 | 113.8° | 109.5° |
| C5 | C3 | H3 | 107.1° | 109.4° |
| C3 | C5 | H5 | 108.4° | 109.5° |
| C3 | C5 | H51 | 108.4° | 109.5° |
| C5 | N6 | C7 | 120.5° | 120.0° |
| N6 | C5 | H5 | 108.4° | 109.5° |
| N6 | C5 | H51 | 108.4° | 109.5° |
| C5 | N6 | HN6 | 119.7° | 120.0° |
| O8 | C7 | N6 | 121.6° | 120.0° |
| O8 | C7 | C9 | 116.0° | 120.0° |
| N6 | C7 | C9 | 122.3° | 120.0° |
| C7 | N6 | HN6 | 119.7° | 120.0° |
| C7 | C9 | C10 | 129.3° | 124.8° |
| C7 | C9 | S13 | 121.0° | 124.8° |
| C10 | C9 | S13 | 109.8° | 110.5° |
| C9 | C10 | C11 | 113.7° | 119.8° |
| C9 | C10 | H10 | 123.2° | 120.1° |
| C9 | S13 | C12 | 93.4° | 97.6° |
| C9 | S13 | H4 | 113.3° | 103.0° |
| C10 | C11 | C12 | 114.5° | 110.2° |
| C10 | C11 | C14 | 119.8° | 124.9° |
| C11 | C10 | H10 | 123.1° | 120.1° |
| S13 | C12 | C11 | 108.6° | 102.0° |
| S13 | C12 | H1 | 109.7° | 110.9° |
| S13 | C12 | H12 | 109.7° | 110.9° |
| C12 | S13 | H4 | 113.3° | 103.0° |
| C12 | C11 | C14 | 125.7° | 125.0° |
| C11 | C12 | H1 | 109.7° | 110.9° |
| C11 | C12 | H12 | 109.7° | 110.9° |
| C11 | C14 | C15 | 113.4° | 109.5° |
| C11 | C14 | H14 | 108.5° | 109.5° |
| C11 | C14 | H141 | 108.5° | 109.4° |
| C19 | C20 | C15 | 120.2° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C20 | C15 | C14 | 121.5° | 120.0° |
| C20 | C15 | C16 | 119.5° | 120.0° |
| C15 | C20 | H20 | 119.9° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.0° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.0° | 120.0° |
| C15 | C14 | H14 | 108.5° | 109.5° |
| C15 | C14 | H141 | 108.5° | 109.5° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.8° | 119.9° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C18 | C17 | H17 | 120.0° | 120.1° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| H5 | C5 | H51 | 109.5° | 109.4° |
| H1 | C12 | H12 | 109.4° | 110.8° |
| H14 | C14 | H141 | 109.5° | 109.4° |
| HN4 | N4 | HN41 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C3 | 179.0° | 179.8° |
| O1 | C1 | C3 | N4 | 169.3° | 19.9° |
| O1 | C1 | C3 | C5 | 44.3° | 100.1° |
| O1 | C1 | C3 | H3 | 72.6° | 140.0° |
| O1 | C1 | O2 | H2 | 0.0° | 0.2° |
| O2 | C1 | C3 | N4 | 11.6° | 160.3° |
| O2 | C1 | C3 | C5 | 136.7° | 79.7° |
| O2 | C1 | C3 | H3 | 106.4° | 40.2° |
| C1 | C3 | N4 | C5 | 125.1° | 120.0° |
| C1 | C3 | N4 | H3 | 117.9° | 120.1° |
| C1 | C3 | C5 | H3 | 117.1° | 120.0° |
| C1 | C3 | C5 | N6 | 84.0° | 175.0° |
| C1 | C3 | C5 | H5 | 155.4° | 64.9° |
| C1 | C3 | C5 | H51 | 36.6° | 55.0° |
| C3 | C1 | O2 | H2 | 179.0° | 180.0° |
| C1 | C3 | N4 | HN4 | 180.0° | 176.0° |
| C1 | C3 | N4 | HN41 | 60.0° | 59.9° |
| N4 | C3 | C5 | H3 | 117.3° | 120.0° |
| N4 | C3 | C5 | N6 | 41.6° | 54.9° |
| N4 | C3 | C5 | H5 | 79.0° | 175.0° |
| N4 | C3 | C5 | H51 | 162.3° | 65.0° |
| C3 | N4 | HN4 | HN41 | 120.0° | 124.0° |
| C3 | C5 | N6 | H5 | 120.6° | 120.1° |
| C3 | C5 | N6 | H51 | 120.6° | 120.0° |
| C3 | C5 | N6 | C7 | 105.6° | 180.0° |
| C3 | C5 | H5 | H51 | 118.1° | 120.0° |
| C5 | C3 | N4 | HN4 | 55.0° | 64.0° |
| C5 | C3 | N4 | HN41 | 65.0° | 60.1° |
| C3 | C5 | N6 | HN6 | 74.4° | 0.1° |
| C5 | N6 | C7 | O8 | 4.4° | 0.0° |
| C5 | N6 | C7 | HN6 | 180.0° | 179.9° |
| C5 | N6 | C7 | C9 | 173.6° | 180.0° |
| N6 | C5 | C3 | H3 | 158.9° | 65.0° |
| N6 | C5 | H5 | H51 | 118.0° | 120.0° |
| O8 | C7 | N6 | C9 | 178.1° | 180.0° |
| O8 | C7 | C9 | C10 | 3.5° | 0.0° |
| O8 | C7 | C9 | S13 | 177.0° | 180.0° |
| O8 | C7 | N6 | HN6 | 175.5° | 180.0° |
| N6 | C7 | C9 | C10 | 174.7° | 180.0° |
| N6 | C7 | C9 | S13 | 4.8° | 0.0° |
| C7 | N6 | C5 | H5 | 133.8° | 59.9° |
| C7 | N6 | C5 | H51 | 15.1° | 60.0° |
| C7 | C9 | C10 | S13 | 179.6° | 180.0° |
| C7 | C9 | C10 | C11 | 180.0° | 180.0° |
| C7 | C9 | S13 | C12 | 179.9° | 180.0° |
| C9 | C7 | N6 | HN6 | 6.4° | 0.0° |
| C7 | C9 | C10 | H10 | 0.0° | 0.1° |
| C7 | C9 | S13 | H4 | 62.9° | 74.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | S13 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | C14 | 179.9° | 180.0° |
| C10 | C9 | S13 | H4 | 117.5° | 105.3° |
| S13 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | S13 | C12 | H4 | 117.2° | 105.3° |
| C9 | S13 | C12 | C11 | 0.1° | 0.0° |
| C9 | S13 | C12 | H1 | 119.8° | 118.1° |
| C9 | S13 | C12 | H12 | 120.0° | 118.2° |
| S13 | C9 | C10 | H10 | 179.6° | 180.0° |
| C10 | C11 | C12 | S13 | 0.1° | 0.0° |
| C10 | C11 | C12 | C14 | 179.6° | 180.0° |
| C10 | C11 | C14 | C15 | 118.2° | 95.0° |
| C10 | C11 | C12 | H1 | 120.0° | 118.2° |
| C10 | C11 | C12 | H12 | 119.8° | 118.2° |
| C10 | C11 | C14 | H14 | 121.3° | 25.0° |
| C10 | C11 | C14 | H141 | 2.4° | 145.0° |
| S13 | C12 | C11 | H1 | 119.9° | 118.2° |
| S13 | C12 | C11 | H12 | 119.9° | 118.2° |
| S13 | C12 | C11 | C14 | 179.7° | 180.0° |
| S13 | C12 | H1 | H12 | 120.4° | 123.7° |
| C12 | C11 | C14 | C15 | 62.3° | 85.0° |
| C11 | C12 | H1 | H12 | 120.4° | 123.7° |
| C12 | C11 | C14 | H14 | 58.2° | 155.0° |
| C12 | C11 | C14 | H141 | 177.1° | 35.1° |
| C12 | C11 | C10 | H10 | 179.6° | 179.9° |
| C11 | C12 | S13 | H4 | 117.3° | 105.3° |
| C11 | C14 | C15 | C20 | 29.3° | 90.3° |
| C11 | C14 | C15 | H14 | 120.6° | 120.1° |
| C11 | C14 | C15 | H141 | 120.6° | 120.0° |
| C11 | C14 | C15 | C16 | 150.8° | 90.0° |
| C14 | C11 | C12 | H1 | 60.4° | 61.9° |
| C14 | C11 | C12 | H12 | 59.8° | 61.8° |
| C11 | C14 | H14 | H141 | 118.2° | 120.0° |
| C14 | C11 | C10 | H10 | 0.1° | 0.1° |
| C19 | C20 | C15 | H20 | 180.0° | 179.5° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C19 | C20 | C15 | C14 | 179.9° | 179.7° |
| C19 | C20 | C15 | C16 | 0.1° | 0.5° |
| C20 | C19 | C18 | C17 | 0.0° | 0.2° |
| C20 | C19 | C18 | H18 | 180.0° | 179.8° |
| C15 | C20 | C19 | C18 | 0.1° | 0.5° |
| C20 | C15 | C14 | C16 | 180.0° | 179.7° |
| C20 | C15 | C16 | C17 | 0.1° | 0.3° |
| C20 | C15 | C14 | H14 | 149.8° | 29.8° |
| C20 | C15 | C14 | H141 | 91.3° | 149.7° |
| C20 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C20 | C19 | H19 | 179.9° | 179.7° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | H14 | H141 | 118.2° | 120.0° |
| C14 | C15 | C16 | H16 | 0.1° | 0.0° |
| C14 | C15 | C20 | H20 | 0.1° | 0.2° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 30.2° | 150.0° |
| C16 | C15 | C14 | H141 | 88.6° | 30.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | C20 | H20 | 179.8° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| H3 | C3 | C5 | H5 | 38.3° | 55.1° |
| H3 | C3 | C5 | H51 | 80.5° | 175.0° |
| H3 | C3 | N4 | HN4 | 62.0° | 56.0° |
| H3 | C3 | N4 | HN41 | 178.0° | 180.0° |
| H5 | C5 | N6 | HN6 | 46.2° | 120.0° |
| H51 | C5 | N6 | HN6 | 165.0° | 120.0° |
| H1 | C12 | S13 | H4 | 2.6° | 136.5° |
| H12 | C12 | S13 | H4 | 122.8° | 12.9° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.2° |
