A1I0W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | F1 | sing | 1.35Å | 1.36Å | |
| C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | N4 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| N3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C13 | sing | 1.40Å | 1.39Å | |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C21 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 1.01Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | CL1 | sing | 1.80Å | 1.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 120.5° | 120.0° |
| C18 | C19 | C20 | 118.1° | 120.0° |
| C19 | C18 | H16 | 119.7° | 120.0° |
| C18 | C19 | H17 | 120.9° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.1° |
| C18 | C17 | H15 | 119.9° | 120.0° |
| C17 | C18 | H16 | 119.7° | 120.0° |
| C19 | C20 | F1 | 118.2° | 120.0° |
| C19 | C20 | C15 | 123.6° | 120.0° |
| C20 | C19 | H17 | 121.0° | 120.0° |
| C17 | C16 | C15 | 120.5° | 120.0° |
| C17 | C16 | H14 | 119.7° | 120.0° |
| C16 | C17 | H15 | 119.9° | 120.0° |
| F1 | C20 | C15 | 118.2° | 120.0° |
| C20 | C15 | C16 | 117.0° | 120.0° |
| C20 | C15 | C14 | 122.5° | 120.0° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C15 | C16 | H14 | 119.7° | 120.0° |
| C15 | C14 | N4 | 112.2° | 109.5° |
| C15 | C14 | H2 | 108.8° | 109.4° |
| C15 | C14 | H3 | 108.8° | 109.5° |
| C14 | N4 | C13 | 122.1° | 111.0° |
| N4 | C14 | H2 | 108.8° | 109.5° |
| N4 | C14 | H3 | 108.8° | 109.5° |
| C14 | N4 | H13 | 106.3° | 111.0° |
| C12 | C11 | C10 | 120.9° | 120.3° |
| C11 | C12 | N3 | 118.7° | 120.6° |
| C12 | C11 | H5 | 119.5° | 119.8° |
| C11 | C12 | H8 | 120.6° | 119.7° |
| C11 | C10 | C9 | 120.4° | 119.9° |
| C10 | C11 | H5 | 119.6° | 119.8° |
| C11 | C10 | H7 | 119.8° | 120.1° |
| C12 | N3 | C8 | 122.2° | 120.3° |
| C12 | N3 | C13 | 130.6° | 132.3° |
| N3 | C12 | H8 | 120.6° | 119.7° |
| C10 | C9 | C8 | 119.1° | 119.4° |
| C10 | C9 | H6 | 120.4° | 120.3° |
| C9 | C10 | H7 | 119.8° | 120.1° |
| C8 | N3 | C13 | 107.2° | 107.3° |
| N3 | C8 | C9 | 118.6° | 119.5° |
| N3 | C8 | N2 | 111.0° | 108.5° |
| N3 | C13 | N4 | 120.6° | 126.6° |
| N3 | C13 | C7 | 105.0° | 106.8° |
| C9 | C8 | N2 | 130.4° | 131.9° |
| C8 | C9 | H6 | 120.4° | 120.3° |
| N4 | C13 | C7 | 134.4° | 126.6° |
| C13 | N4 | H13 | 106.2° | 111.0° |
| C8 | N2 | C7 | 105.9° | 109.3° |
| C13 | C7 | N2 | 111.0° | 108.0° |
| C13 | C7 | C6 | 129.7° | 126.0° |
| N2 | C7 | C6 | 119.4° | 126.0° |
| C7 | C6 | C21 | 121.8° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.1° |
| C6 | C21 | C22 | 121.4° | 119.9° |
| C21 | C6 | C5 | 117.8° | 119.9° |
| C6 | C21 | H18 | 119.3° | 120.0° |
| C21 | C22 | C3 | 120.5° | 120.1° |
| C22 | C21 | H18 | 119.3° | 120.0° |
| C21 | C22 | H19 | 119.8° | 120.0° |
| C6 | C5 | C4 | 121.3° | 119.9° |
| C6 | C5 | H4 | 119.3° | 120.0° |
| C22 | C3 | C4 | 118.4° | 120.1° |
| C22 | C3 | N1 | 123.0° | 119.9° |
| C3 | C22 | H19 | 119.8° | 120.0° |
| O1 | C1 | N1 | 124.5° | 120.0° |
| O1 | C1 | C2 | 120.7° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C5 | H4 | 119.3° | 120.0° |
| C4 | C3 | N1 | 118.4° | 119.9° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C3 | N1 | C1 | 129.3° | 120.0° |
| C3 | N1 | H9 | 115.4° | 120.0° |
| N1 | C1 | C2 | 114.8° | 120.0° |
| C1 | N1 | H9 | 115.3° | 120.0° |
| C1 | C2 | H10 | 107.6° | 109.5° |
| C1 | C2 | H11 | 107.7° | 109.5° |
| C1 | C2 | CL1 | 116.7° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.4° | 109.4° |
| H10 | C2 | CL1 | 107.7° | 109.4° |
| H11 | C2 | CL1 | 107.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H16 | 180.0° | 179.8° |
| C18 | C19 | C20 | H17 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C18 | C19 | C20 | F1 | 179.9° | 180.0° |
| C18 | C19 | C20 | C15 | 0.7° | 0.6° |
| C19 | C18 | C17 | H15 | 179.3° | 180.0° |
| C17 | C18 | C19 | C20 | 0.8° | 0.3° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C18 | C17 | C16 | H14 | 179.4° | 180.0° |
| C17 | C18 | C19 | H17 | 179.2° | 180.0° |
| C19 | C20 | F1 | C15 | 179.4° | 179.5° |
| C19 | C20 | C15 | C16 | 0.6° | 0.6° |
| C19 | C20 | C15 | C14 | 179.3° | 179.7° |
| C20 | C19 | C18 | H16 | 179.2° | 180.0° |
| C17 | C16 | C15 | C20 | 0.5° | 0.3° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.2° | 180.0° |
| C16 | C17 | C18 | H16 | 179.2° | 179.7° |
| F1 | C20 | C15 | C16 | 179.9° | 180.0° |
| F1 | C20 | C15 | C14 | 1.4° | 0.3° |
| F1 | C20 | C19 | H17 | 0.1° | 0.3° |
| C20 | C15 | C16 | C14 | 178.7° | 179.7° |
| C20 | C15 | C14 | N4 | 79.5° | 75.3° |
| C20 | C15 | C14 | H2 | 160.1° | 164.7° |
| C20 | C15 | C14 | H3 | 40.9° | 44.7° |
| C20 | C15 | C16 | H14 | 179.5° | 179.7° |
| C15 | C20 | C19 | H17 | 179.3° | 179.7° |
| C16 | C15 | C14 | N4 | 99.2° | 105.0° |
| C16 | C15 | C14 | H2 | 21.2° | 15.0° |
| C16 | C15 | C14 | H3 | 140.4° | 135.0° |
| C15 | C16 | C17 | H15 | 179.4° | 180.0° |
| C15 | C14 | N4 | H2 | 120.4° | 120.0° |
| C15 | C14 | N4 | H3 | 120.4° | 120.0° |
| C15 | C14 | N4 | C13 | 71.7° | 174.5° |
| C15 | C14 | H2 | H3 | 118.8° | 120.0° |
| C15 | C14 | N4 | H13 | 50.0° | 61.5° |
| C14 | C15 | C16 | H14 | 0.8° | 0.0° |
| C14 | N4 | C13 | N3 | 67.6° | 5.4° |
| C14 | N4 | C13 | H13 | 121.8° | 123.9° |
| C14 | N4 | C13 | C7 | 111.6° | 174.6° |
| N4 | C14 | H2 | H3 | 118.7° | 120.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.7° |
| C11 | C12 | N3 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C11 | C12 | N3 | C8 | 0.3° | 0.0° |
| C11 | C12 | N3 | C13 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 179.9° | 180.0° |
| C10 | C11 | C12 | N3 | 0.3° | 0.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C11 | C10 | C9 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.7° | 179.9° |
| C12 | N3 | C8 | C13 | 179.8° | 179.9° |
| C12 | N3 | C8 | C9 | 0.2° | 0.0° |
| C12 | N3 | C13 | N4 | 0.5° | 0.1° |
| C12 | N3 | C8 | N2 | 179.9° | 180.0° |
| C12 | N3 | C13 | C7 | 179.8° | 180.0° |
| N3 | C12 | C11 | H5 | 179.7° | 179.7° |
| C10 | C9 | C8 | N3 | 0.0° | 0.0° |
| C10 | C9 | C8 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | N2 | 179.9° | 180.0° |
| C9 | C10 | C11 | H5 | 179.9° | 179.8° |
| N3 | C8 | C9 | N2 | 179.9° | 180.0° |
| C8 | N3 | C13 | N4 | 179.8° | 180.0° |
| C8 | N3 | C13 | C7 | 0.4° | 0.1° |
| N3 | C8 | N2 | C7 | 0.2° | 0.0° |
| N3 | C8 | C9 | H6 | 180.0° | 179.9° |
| C8 | N3 | C12 | H8 | 179.7° | 180.0° |
| C13 | N3 | C8 | C9 | 179.9° | 180.0° |
| N3 | C13 | N4 | C7 | 179.1° | 179.9° |
| C13 | N3 | C8 | N2 | 0.1° | 0.0° |
| N3 | C13 | C7 | N2 | 0.6° | 0.1° |
| N3 | C13 | C7 | C6 | 179.6° | 180.0° |
| C13 | N3 | C12 | H8 | 0.0° | 0.1° |
| N3 | C13 | N4 | H13 | 170.7° | 118.5° |
| C9 | C8 | N2 | C7 | 179.7° | 180.0° |
| C8 | C9 | C10 | H7 | 179.9° | 180.0° |
| N4 | C13 | C7 | N2 | 179.8° | 180.0° |
| N4 | C13 | C7 | C6 | 0.4° | 0.1° |
| C13 | N4 | C14 | H2 | 167.8° | 65.5° |
| C13 | N4 | C14 | H3 | 48.7° | 54.5° |
| C8 | N2 | C7 | C13 | 0.5° | 0.1° |
| C8 | N2 | C7 | C6 | 179.7° | 180.0° |
| N2 | C8 | C9 | H6 | 0.1° | 0.1° |
| C13 | C7 | N2 | C6 | 179.8° | 179.9° |
| C13 | C7 | C6 | C21 | 25.2° | 35.0° |
| C13 | C7 | C6 | C5 | 155.1° | 145.0° |
| C7 | C13 | N4 | H13 | 10.2° | 61.4° |
| N2 | C7 | C6 | C21 | 155.0° | 145.1° |
| N2 | C7 | C6 | C5 | 24.7° | 34.9° |
| C7 | C6 | C21 | C5 | 179.6° | 180.0° |
| C7 | C6 | C21 | C22 | 179.9° | 179.7° |
| C7 | C6 | C5 | C4 | 179.6° | 180.0° |
| C7 | C6 | C5 | H4 | 0.4° | 0.0° |
| C7 | C6 | C21 | H18 | 0.1° | 0.0° |
| C6 | C21 | C22 | H18 | 180.0° | 179.8° |
| C6 | C21 | C22 | C3 | 0.8° | 0.3° |
| C21 | C6 | C5 | C4 | 0.8° | 0.0° |
| C21 | C6 | C5 | H4 | 179.2° | 180.0° |
| C6 | C21 | C22 | H19 | 179.2° | 180.0° |
| C22 | C21 | C6 | C5 | 0.3° | 0.3° |
| C21 | C22 | C3 | H19 | 180.0° | 179.8° |
| C21 | C22 | C3 | C4 | 1.7° | 0.0° |
| C21 | C22 | C3 | N1 | 177.7° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.8° | 0.3° |
| C6 | C5 | C4 | H1 | 178.2° | 180.0° |
| C5 | C6 | C21 | H18 | 179.8° | 180.0° |
| C22 | C3 | C4 | C5 | 2.2° | 0.3° |
| C22 | C3 | C4 | N1 | 176.2° | 179.9° |
| C22 | C3 | N1 | C1 | 2.9° | 35.2° |
| C22 | C3 | C4 | H1 | 177.8° | 180.0° |
| C22 | C3 | N1 | H9 | 177.1° | 144.8° |
| C3 | C22 | C21 | H18 | 179.3° | 180.0° |
| O1 | C1 | N1 | C3 | 13.2° | 4.4° |
| O1 | C1 | N1 | C2 | 177.3° | 180.0° |
| O1 | C1 | N1 | H9 | 166.8° | 175.7° |
| O1 | C1 | C2 | H10 | 145.6° | 120.0° |
| O1 | C1 | C2 | H11 | 27.7° | 120.0° |
| O1 | C1 | C2 | CL1 | 93.3° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | N1 | 178.4° | 179.7° |
| C4 | C3 | N1 | C1 | 173.1° | 144.8° |
| C3 | C4 | C5 | H4 | 178.2° | 179.8° |
| C4 | C3 | N1 | H9 | 6.9° | 35.1° |
| C4 | C3 | C22 | H19 | 178.3° | 179.8° |
| C3 | N1 | C1 | H9 | 180.0° | 179.9° |
| C3 | N1 | C1 | C2 | 164.1° | 175.7° |
| N1 | C3 | C4 | H1 | 1.6° | 0.0° |
| N1 | C3 | C22 | H19 | 2.3° | 0.2° |
| N1 | C1 | C2 | H10 | 37.0° | 60.0° |
| N1 | C1 | C2 | H11 | 154.9° | 60.0° |
| N1 | C1 | C2 | CL1 | 84.1° | 180.0° |
| C2 | C1 | N1 | H9 | 15.9° | 4.3° |
| C1 | C2 | H10 | H11 | 116.7° | 120.0° |
| C1 | C2 | H10 | CL1 | 126.6° | 120.0° |
| C1 | C2 | H11 | CL1 | 126.5° | 120.1° |
| H1 | C4 | C5 | H4 | 1.8° | 0.0° |
| H2 | C14 | N4 | H13 | 70.4° | 58.5° |
| H3 | C14 | N4 | H13 | 170.4° | 178.5° |
| H5 | C11 | C10 | H7 | 0.1° | 0.3° |
| H5 | C11 | C12 | H8 | 0.3° | 0.2° |
| H6 | C9 | C10 | H7 | 0.1° | 0.2° |
| H10 | C2 | H11 | CL1 | 116.7° | 119.9° |
| H14 | C16 | C17 | H15 | 0.6° | 0.0° |
| H15 | C17 | C18 | H16 | 0.8° | 0.2° |
| H16 | C18 | C19 | H17 | 0.8° | 0.3° |
| H18 | C21 | C22 | H19 | 0.7° | 0.2° |
