A1ILS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C1 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.50Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N16 | sing | 1.40Å | 1.36Å | |
| C12 | C13 | doub | 1.38Å | 1.48Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.49Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| N16 | C15 | sing | 1.47Å | 1.36Å | |
| C13 | C14 | sing | 1.51Å | 1.42Å | |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.54Å | 1.41Å | |
| C15 | C17 | sing | 1.51Å | 1.48Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | O19 | doub | 1.21Å | 1.21Å | |
| C17 | N18 | sing | 1.35Å | 1.33Å | |
| N18 | C20 | sing | 1.47Å | 1.45Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N22 | sing | 1.47Å | 1.46Å | |
| C21 | C23 | sing | 1.51Å | 1.52Å | |
| O25 | C23 | doub | 1.21Å | 1.45Å | |
| C23 | O24 | sing | 1.34Å | 1.22Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| N22 | HN21 | sing | 1.01Å | 1.00Å | |
| N22 | HN23 | sing | 1.01Å | 1.00Å | |
| O24 | H8 | sing | 0.97Å | 0.95Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C1 | C2 | 104.5° | 109.5° |
| C28 | C1 | H12 | 110.7° | 109.5° |
| C28 | C1 | H1 | 110.7° | 109.5° |
| C1 | C28 | H28 | 109.5° | 109.5° |
| C1 | C28 | H281 | 109.4° | 109.4° |
| C1 | C28 | H282 | 109.5° | 109.5° |
| C1 | C2 | C3 | 118.2° | 120.1° |
| C1 | C2 | C7 | 123.4° | 120.0° |
| C2 | C1 | H12 | 110.7° | 109.4° |
| C2 | C1 | H1 | 110.7° | 109.5° |
| C3 | C2 | C7 | 118.4° | 119.9° |
| C2 | C3 | C4 | 119.3° | 120.1° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| C2 | C7 | C8 | 120.5° | 120.1° |
| C2 | C7 | C6 | 119.3° | 119.7° |
| C3 | C4 | C5 | 121.9° | 120.2° |
| C4 | C3 | H3 | 120.4° | 119.9° |
| C3 | C4 | H4 | 119.0° | 119.9° |
| C11 | C10 | C9 | 122.7° | 120.4° |
| C10 | C11 | C12 | 120.3° | 120.6° |
| C10 | C11 | H11 | 119.9° | 119.7° |
| C11 | C10 | H10 | 118.7° | 119.9° |
| C10 | C9 | C8 | 120.5° | 119.6° |
| C10 | C9 | H9 | 119.7° | 120.2° |
| C9 | C10 | H10 | 118.6° | 119.8° |
| C11 | C12 | N16 | 133.8° | 129.3° |
| C11 | C12 | C13 | 120.8° | 119.1° |
| C12 | C11 | H11 | 119.9° | 119.7° |
| C9 | C8 | C13 | 119.1° | 120.0° |
| C9 | C8 | C7 | 121.0° | 120.0° |
| C8 | C9 | H9 | 119.8° | 120.2° |
| N16 | C12 | C13 | 105.3° | 111.6° |
| C12 | N16 | C15 | 110.8° | 110.1° |
| C12 | N16 | HN16 | 109.1° | 124.9° |
| C12 | C13 | C8 | 116.6° | 120.3° |
| C12 | C13 | C14 | 108.4° | 108.6° |
| C13 | C8 | C7 | 119.9° | 120.0° |
| C8 | C13 | C14 | 135.0° | 131.1° |
| C8 | C7 | C6 | 120.2° | 120.1° |
| N16 | C15 | C14 | 111.1° | 105.2° |
| N16 | C15 | C17 | 123.7° | 110.3° |
| N16 | C15 | H7 | 90.1° | 110.3° |
| C15 | N16 | HN16 | 109.2° | 125.0° |
| C13 | C14 | C15 | 104.4° | 104.5° |
| C13 | C14 | H14 | 110.7° | 110.4° |
| C13 | C14 | H2 | 110.7° | 110.4° |
| C7 | C6 | C5 | 120.2° | 119.9° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C14 | C15 | C17 | 125.2° | 110.3° |
| C15 | C14 | H14 | 110.7° | 110.5° |
| C15 | C14 | H2 | 110.7° | 110.6° |
| C14 | C15 | H7 | 90.1° | 110.3° |
| C15 | C17 | O19 | 119.9° | 120.0° |
| C15 | C17 | N18 | 118.9° | 120.0° |
| C17 | C15 | H7 | 90.1° | 110.3° |
| C4 | C5 | C6 | 120.8° | 120.2° |
| C5 | C4 | H4 | 119.0° | 119.9° |
| C4 | C5 | H5 | 119.6° | 119.9° |
| O19 | C17 | N18 | 121.2° | 119.9° |
| C17 | N18 | C20 | 124.6° | 120.0° |
| C17 | N18 | HN18 | 117.7° | 120.0° |
| N18 | C20 | C21 | 111.9° | 109.5° |
| C20 | N18 | HN18 | 117.7° | 120.0° |
| N18 | C20 | H20 | 108.9° | 109.5° |
| N18 | C20 | H201 | 108.9° | 109.5° |
| C20 | C21 | N22 | 109.1° | 109.5° |
| C20 | C21 | C23 | 111.7° | 109.4° |
| C21 | C20 | H20 | 108.9° | 109.5° |
| C21 | C20 | H201 | 108.9° | 109.5° |
| C20 | C21 | H21 | 108.2° | 109.5° |
| C6 | C5 | H5 | 119.6° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| N22 | C21 | C23 | 111.0° | 109.5° |
| N22 | C21 | H21 | 108.8° | 109.5° |
| C21 | N22 | HN21 | 109.5° | 111.0° |
| C21 | N22 | HN23 | 109.4° | 111.0° |
| C21 | C23 | O25 | 120.6° | 120.0° |
| C21 | C23 | O24 | 122.8° | 120.0° |
| C23 | C21 | H21 | 108.0° | 109.5° |
| O25 | C23 | O24 | 116.6° | 120.0° |
| C23 | O24 | H8 | 109.5° | 117.0° |
| H12 | C1 | H1 | 109.5° | 109.4° |
| H14 | C14 | H2 | 109.5° | 110.3° |
| H20 | C20 | H201 | 109.4° | 109.4° |
| HN21 | N22 | HN23 | 109.5° | 111.0° |
| H28 | C28 | H281 | 109.5° | 109.5° |
| H28 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C1 | C2 | H12 | 119.2° | 120.0° |
| C28 | C1 | C2 | H1 | 119.2° | 120.0° |
| C28 | C1 | C2 | C3 | 84.9° | 93.7° |
| C28 | C1 | C2 | C7 | 93.0° | 86.1° |
| C28 | C1 | H12 | H1 | 122.3° | 120.0° |
| C1 | C28 | H28 | H281 | 120.0° | 120.0° |
| C1 | C28 | H28 | H282 | 120.0° | 120.0° |
| C1 | C28 | H281 | H282 | 120.0° | 120.0° |
| C1 | C2 | C3 | C7 | 178.0° | 179.7° |
| C1 | C2 | C3 | C4 | 178.9° | 180.0° |
| C1 | C2 | C7 | C8 | 0.3° | 0.0° |
| C1 | C2 | C7 | C6 | 179.7° | 179.8° |
| C2 | C1 | H12 | H1 | 122.3° | 120.0° |
| C1 | C2 | C3 | H3 | 1.1° | 0.0° |
| C2 | C1 | C28 | H28 | 180.0° | 60.0° |
| C2 | C1 | C28 | H281 | 60.0° | 60.0° |
| C2 | C1 | C28 | H282 | 60.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C7 | C8 | 178.2° | 179.7° |
| C3 | C2 | C7 | C6 | 1.8° | 0.5° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C1 | H12 | 155.9° | 26.4° |
| C3 | C2 | C1 | H1 | 34.3° | 146.3° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C7 | C2 | C3 | C4 | 0.9° | 0.3° |
| C2 | C7 | C8 | C9 | 78.8° | 111.5° |
| C2 | C7 | C8 | C13 | 99.5° | 68.1° |
| C2 | C7 | C8 | C6 | 180.0° | 179.8° |
| C2 | C7 | C6 | C5 | 1.3° | 0.5° |
| C7 | C2 | C1 | H12 | 26.2° | 153.9° |
| C7 | C2 | C1 | H1 | 147.8° | 34.0° |
| C7 | C2 | C3 | H3 | 179.1° | 179.8° |
| C2 | C7 | C6 | H6 | 178.7° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 0.1° |
| C3 | C4 | C5 | H5 | 178.9° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 1.9° | 0.0° |
| C10 | C11 | C12 | N16 | 178.5° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C11 | C10 | C9 | H9 | 178.1° | 180.0° |
| C9 | C10 | C11 | C12 | 1.5° | 0.3° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.6° | 0.1° |
| C10 | C9 | C8 | C7 | 177.7° | 179.7° |
| C9 | C10 | C11 | H11 | 178.5° | 179.5° |
| C11 | C12 | N16 | C13 | 178.5° | 179.3° |
| C11 | C12 | C13 | C8 | 1.3° | 0.6° |
| C11 | C12 | N16 | C15 | 179.0° | 179.4° |
| C11 | C12 | C13 | C14 | 178.9° | 179.4° |
| C12 | C11 | C10 | H10 | 178.5° | 180.0° |
| C11 | C12 | N16 | HN16 | 58.8° | 0.0° |
| C9 | C8 | C13 | C12 | 0.9° | 0.3° |
| C9 | C8 | C13 | C7 | 178.4° | 179.7° |
| C9 | C8 | C13 | C14 | 179.4° | 179.7° |
| C9 | C8 | C7 | C6 | 101.1° | 68.7° |
| C8 | C9 | C10 | H10 | 178.1° | 179.7° |
| N16 | C12 | C13 | C8 | 180.0° | 180.0° |
| C12 | N16 | C15 | HN16 | 120.2° | 179.4° |
| N16 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | N16 | C15 | C14 | 0.7° | 0.0° |
| C12 | N16 | C15 | C17 | 179.7° | 118.9° |
| N16 | C12 | C11 | H11 | 1.5° | 0.0° |
| C12 | N16 | C15 | H7 | 89.5° | 119.0° |
| C12 | C13 | C8 | C14 | 179.8° | 180.0° |
| C12 | C13 | C8 | C7 | 179.3° | 180.0° |
| C13 | C12 | N16 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C11 | H11 | 179.9° | 179.2° |
| C12 | C13 | C14 | H14 | 119.5° | 118.8° |
| C12 | C13 | C14 | H2 | 119.0° | 118.9° |
| C13 | C12 | N16 | HN16 | 119.7° | 179.3° |
| C13 | C8 | C7 | C6 | 80.5° | 111.6° |
| C8 | C13 | C14 | C15 | 179.5° | 180.0° |
| C8 | C13 | C14 | H14 | 60.3° | 61.2° |
| C8 | C13 | C14 | H2 | 61.2° | 61.0° |
| C13 | C8 | C9 | H9 | 179.4° | 180.0° |
| C7 | C8 | C13 | C14 | 1.0° | 0.0° |
| C8 | C7 | C6 | C5 | 178.8° | 179.8° |
| C8 | C7 | C6 | H6 | 1.2° | 0.1° |
| C7 | C8 | C9 | H9 | 2.2° | 0.3° |
| N16 | C15 | C14 | C13 | 0.5° | 0.0° |
| N16 | C15 | C14 | C17 | 179.6° | 119.0° |
| N16 | C15 | C14 | H7 | 90.2° | 119.0° |
| N16 | C15 | C17 | H7 | 90.2° | 122.2° |
| N16 | C15 | C17 | O19 | 168.2° | 15.8° |
| N16 | C15 | C17 | N18 | 12.8° | 164.2° |
| N16 | C15 | C14 | H14 | 119.8° | 118.7° |
| N16 | C15 | C14 | H2 | 118.6° | 118.8° |
| C13 | C14 | C15 | H14 | 119.2° | 118.8° |
| C13 | C14 | C15 | H2 | 119.2° | 118.8° |
| C13 | C14 | C15 | C17 | 179.9° | 118.9° |
| C13 | C14 | H14 | H2 | 122.3° | 122.3° |
| C13 | C14 | C15 | H7 | 89.6° | 119.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.2° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | H5 | 179.8° | 179.8° |
| C14 | C15 | C17 | H7 | 90.3° | 122.1° |
| C14 | C15 | C17 | O19 | 11.3° | 100.0° |
| C14 | C15 | C17 | N18 | 167.7° | 80.0° |
| C15 | C14 | H14 | H2 | 122.4° | 122.5° |
| C14 | C15 | N16 | HN16 | 119.5° | 179.4° |
| C15 | C17 | O19 | N18 | 179.0° | 180.0° |
| C15 | C17 | N18 | C20 | 179.6° | 180.0° |
| C17 | C15 | C14 | H14 | 60.7° | 122.3° |
| C17 | C15 | C14 | H2 | 60.9° | 0.1° |
| C17 | C15 | N16 | HN16 | 60.0° | 61.7° |
| C15 | C17 | N18 | HN18 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.5° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| O19 | C17 | N18 | C20 | 1.5° | 0.0° |
| O19 | C17 | C15 | H7 | 101.6° | 137.9° |
| O19 | C17 | N18 | HN18 | 178.5° | 180.0° |
| C17 | N18 | C20 | HN18 | 180.0° | 180.0° |
| C17 | N18 | C20 | C21 | 102.6° | 180.0° |
| N18 | C17 | C15 | H7 | 77.4° | 42.1° |
| C17 | N18 | C20 | H20 | 17.8° | 60.0° |
| C17 | N18 | C20 | H201 | 137.0° | 60.0° |
| N18 | C20 | C21 | H20 | 120.4° | 120.0° |
| N18 | C20 | C21 | H201 | 120.4° | 120.0° |
| N18 | C20 | C21 | N22 | 42.7° | 55.0° |
| N18 | C20 | C21 | C23 | 80.4° | 175.0° |
| N18 | C20 | H20 | H201 | 118.9° | 120.0° |
| N18 | C20 | C21 | H21 | 160.9° | 65.0° |
| C20 | C21 | N22 | C23 | 123.5° | 120.0° |
| C20 | C21 | N22 | H21 | 117.8° | 120.0° |
| C20 | C21 | C23 | H21 | 118.8° | 120.0° |
| C20 | C21 | C23 | O25 | 36.5° | 100.0° |
| C20 | C21 | C23 | O24 | 147.5° | 80.0° |
| C21 | C20 | N18 | HN18 | 77.4° | 0.0° |
| C21 | C20 | H20 | H201 | 118.9° | 120.0° |
| C20 | C21 | N22 | HN21 | 180.0° | 63.9° |
| C20 | C21 | N22 | HN23 | 60.0° | 60.0° |
| C6 | C5 | C4 | H4 | 178.8° | 180.0° |
| N22 | C21 | C23 | H21 | 119.2° | 120.0° |
| N22 | C21 | C23 | O25 | 158.5° | 20.0° |
| N22 | C21 | C23 | O24 | 25.5° | 160.0° |
| N22 | C21 | C20 | H20 | 163.1° | 65.0° |
| N22 | C21 | C20 | H201 | 77.7° | 175.0° |
| C21 | N22 | HN21 | HN23 | 120.0° | 123.9° |
| C21 | C23 | O25 | O24 | 176.2° | 179.9° |
| C23 | C21 | C20 | H20 | 40.0° | 55.0° |
| C23 | C21 | C20 | H201 | 159.3° | 65.0° |
| C23 | C21 | N22 | HN21 | 56.5° | 176.1° |
| C23 | C21 | N22 | HN23 | 176.6° | 60.0° |
| C21 | C23 | O24 | H8 | 176.1° | 180.0° |
| O25 | C23 | C21 | H21 | 82.3° | 140.0° |
| O25 | C23 | O24 | H8 | 0.0° | 0.0° |
| O24 | C23 | C21 | H21 | 93.7° | 40.0° |
| H12 | C1 | C28 | H28 | 60.8° | 180.0° |
| H12 | C1 | C28 | H281 | 59.2° | 60.0° |
| H12 | C1 | C28 | H282 | 179.2° | 60.0° |
| H1 | C1 | C28 | H28 | 60.8° | 60.1° |
| H1 | C1 | C28 | H281 | 179.2° | 179.9° |
| H1 | C1 | C28 | H282 | 59.2° | 60.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| H11 | C11 | C10 | H10 | 1.5° | 0.2° |
| H14 | C14 | C15 | H7 | 29.6° | 0.2° |
| H2 | C14 | C15 | H7 | 151.2° | 122.2° |
| H4 | C4 | C5 | H5 | 1.2° | 0.1° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H9 | C9 | C10 | H10 | 1.9° | 0.3° |
| H7 | C15 | N16 | HN16 | 150.3° | 60.4° |
| HN18 | N18 | C20 | H20 | 162.2° | 120.0° |
| HN18 | N18 | C20 | H201 | 43.0° | 120.0° |
| H20 | C20 | C21 | H21 | 78.7° | 175.0° |
| H201 | C20 | C21 | H21 | 40.5° | 55.0° |
| H21 | C21 | N22 | HN21 | 62.2° | 56.1° |
| H21 | C21 | N22 | HN23 | 57.8° | 180.0° |
| H28 | C28 | H281 | H282 | 120.0° | 120.1° |
