A1I0T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N3 | sing | 1.40Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| N3 | C15 | sing | 1.40Å | 1.37Å | |
| C24 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C24 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| N4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.47Å | |
| C6 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.43Å | |
| N2 | C11 | sing | 1.35Å | 1.35Å | |
| O1 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | CL1 | sing | 1.80Å | 1.83Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.8° | 120.1° |
| C21 | C20 | C19 | 120.3° | 120.2° |
| C21 | C20 | H18 | 119.9° | 119.9° |
| C20 | C21 | H19 | 119.6° | 120.0° |
| C21 | C22 | C23 | 120.8° | 120.0° |
| C21 | C22 | C16 | 117.9° | 119.9° |
| C22 | C21 | H19 | 119.6° | 120.0° |
| C20 | C19 | C17 | 121.4° | 120.1° |
| C20 | C19 | H17 | 119.3° | 120.0° |
| C19 | C20 | H18 | 119.9° | 119.9° |
| C23 | C22 | C16 | 121.3° | 120.0° |
| C22 | C23 | H20 | 109.5° | 109.4° |
| C22 | C23 | H21 | 109.5° | 109.5° |
| C22 | C23 | H22 | 109.5° | 109.5° |
| C22 | C16 | C17 | 122.2° | 119.9° |
| C22 | C16 | N3 | 119.2° | 120.1° |
| C19 | C17 | C16 | 117.4° | 119.9° |
| C19 | C17 | C18 | 121.2° | 120.0° |
| C17 | C19 | H17 | 119.3° | 120.0° |
| C17 | C16 | N3 | 118.6° | 120.1° |
| C16 | C17 | C18 | 121.4° | 120.1° |
| C16 | N3 | C15 | 120.5° | 120.0° |
| C16 | N3 | H10 | 119.8° | 120.0° |
| C1 | C2 | C24 | 118.3° | 119.8° |
| C1 | C2 | C3 | 123.3° | 119.9° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| N3 | C15 | N4 | 119.1° | 126.6° |
| N3 | C15 | C6 | 136.0° | 126.6° |
| C15 | N3 | H10 | 119.7° | 120.0° |
| C2 | C24 | N4 | 119.9° | 120.6° |
| C24 | C2 | C3 | 118.4° | 120.3° |
| C2 | C24 | H23 | 120.1° | 119.7° |
| C24 | N4 | C15 | 129.7° | 132.3° |
| C24 | N4 | C5 | 122.7° | 120.4° |
| N4 | C24 | H23 | 120.0° | 119.7° |
| C2 | C3 | C4 | 122.3° | 119.8° |
| C2 | C3 | H9 | 118.9° | 120.1° |
| N4 | C15 | C6 | 104.7° | 106.8° |
| C15 | N4 | C5 | 107.6° | 107.3° |
| C15 | C6 | C7 | 130.0° | 126.0° |
| C15 | C6 | N1 | 110.7° | 108.0° |
| N4 | C5 | C4 | 118.1° | 119.4° |
| N4 | C5 | N1 | 111.2° | 108.6° |
| C3 | C4 | C5 | 118.5° | 119.4° |
| C3 | C4 | H1 | 120.8° | 120.3° |
| C4 | C3 | H9 | 118.8° | 120.1° |
| C4 | C5 | N1 | 130.7° | 132.0° |
| C5 | C4 | H1 | 120.7° | 120.2° |
| C5 | N1 | C6 | 105.7° | 109.3° |
| C7 | C6 | N1 | 119.2° | 126.0° |
| C6 | C7 | C8 | 123.6° | 120.1° |
| C6 | C7 | C14 | 118.6° | 120.1° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C8 | C7 | C14 | 117.8° | 119.8° |
| C7 | C8 | H2 | 119.6° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.1° |
| C9 | C8 | H2 | 119.6° | 120.0° |
| C8 | C9 | H3 | 119.6° | 120.0° |
| C7 | C14 | F1 | 120.1° | 120.1° |
| C7 | C14 | C13 | 122.1° | 119.9° |
| C9 | C10 | C13 | 118.2° | 120.1° |
| C9 | C10 | N2 | 122.6° | 119.9° |
| C10 | C9 | H3 | 119.6° | 119.9° |
| F1 | C14 | C13 | 117.9° | 120.1° |
| C14 | C13 | C10 | 120.4° | 120.0° |
| C14 | C13 | H7 | 119.8° | 120.0° |
| C13 | C10 | N2 | 119.2° | 119.9° |
| C10 | C13 | H7 | 119.8° | 120.0° |
| C10 | N2 | C11 | 128.1° | 120.0° |
| C10 | N2 | H8 | 116.0° | 120.0° |
| N2 | C11 | O1 | 124.0° | 120.0° |
| N2 | C11 | C12 | 115.4° | 120.0° |
| C11 | N2 | H8 | 116.0° | 120.0° |
| O1 | C11 | C12 | 120.5° | 120.0° |
| C11 | C12 | H4 | 109.2° | 109.5° |
| C11 | C12 | H5 | 109.3° | 109.5° |
| C11 | C12 | CL1 | 110.3° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | CL1 | 109.3° | 109.5° |
| H5 | C12 | CL1 | 109.3° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.5° |
| H20 | C23 | H21 | 109.4° | 109.5° |
| H20 | C23 | H22 | 109.4° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H19 | 180.0° | 179.8° |
| C21 | C20 | C19 | H18 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 179.0° | 180.0° |
| C20 | C21 | C22 | C16 | 1.3° | 0.5° |
| C21 | C20 | C19 | C17 | 2.3° | 0.1° |
| C21 | C20 | C19 | H17 | 177.7° | 180.0° |
| C22 | C21 | C20 | C19 | 2.5° | 0.2° |
| C21 | C22 | C23 | C16 | 179.6° | 179.5° |
| C21 | C22 | C16 | C17 | 0.1° | 0.5° |
| C21 | C22 | C16 | N3 | 177.2° | 179.8° |
| C22 | C21 | C20 | H18 | 177.5° | 179.8° |
| C21 | C22 | C23 | H20 | 90.2° | 95.7° |
| C21 | C22 | C23 | H21 | 149.8° | 144.4° |
| C21 | C22 | C23 | H22 | 29.8° | 24.4° |
| C20 | C19 | C17 | H17 | 180.0° | 180.0° |
| C20 | C19 | C17 | C16 | 1.0° | 0.0° |
| C20 | C19 | C17 | C18 | 177.2° | 180.0° |
| C19 | C20 | C21 | H19 | 177.5° | 180.0° |
| C23 | C22 | C16 | C17 | 179.6° | 180.0° |
| C23 | C22 | C16 | N3 | 3.2° | 0.3° |
| C23 | C22 | C21 | H19 | 1.0° | 0.2° |
| C22 | C23 | H20 | H21 | 120.0° | 120.0° |
| C22 | C23 | H20 | H22 | 120.0° | 120.0° |
| C22 | C23 | H21 | H22 | 120.0° | 120.0° |
| C22 | C16 | C17 | C19 | 0.2° | 0.3° |
| C22 | C16 | C17 | N3 | 177.3° | 179.7° |
| C22 | C16 | C17 | C18 | 178.4° | 179.7° |
| C22 | C16 | N3 | C15 | 55.7° | 103.4° |
| C22 | C16 | N3 | H10 | 124.3° | 76.6° |
| C16 | C22 | C21 | H19 | 178.7° | 179.7° |
| C16 | C22 | C23 | H20 | 90.2° | 84.8° |
| C16 | C22 | C23 | H21 | 29.8° | 35.2° |
| C16 | C22 | C23 | H22 | 149.8° | 155.1° |
| C19 | C17 | C16 | C18 | 178.1° | 180.0° |
| C19 | C17 | C16 | N3 | 177.0° | 179.9° |
| C19 | C17 | C18 | H14 | 91.0° | 78.1° |
| C19 | C17 | C18 | H15 | 149.0° | 41.9° |
| C19 | C17 | C18 | H16 | 29.0° | 161.9° |
| C17 | C19 | C20 | H18 | 177.6° | 179.9° |
| C17 | C16 | N3 | C15 | 121.7° | 76.2° |
| C17 | C16 | N3 | H10 | 58.3° | 103.7° |
| C16 | C17 | C18 | H14 | 91.0° | 101.9° |
| C16 | C17 | C18 | H15 | 29.0° | 138.2° |
| C16 | C17 | C18 | H16 | 149.0° | 18.2° |
| C16 | C17 | C19 | H17 | 179.0° | 180.0° |
| N3 | C16 | C17 | C18 | 1.1° | 0.0° |
| C16 | N3 | C15 | H10 | 180.0° | 180.0° |
| C16 | N3 | C15 | N4 | 144.0° | 26.0° |
| C16 | N3 | C15 | C6 | 30.8° | 154.0° |
| C1 | C2 | C24 | C3 | 177.8° | 180.0° |
| C1 | C2 | C24 | N4 | 179.2° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C3 | H9 | 0.4° | 0.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C1 | C2 | C24 | H23 | 0.9° | 0.0° |
| C17 | C18 | H14 | H15 | 120.0° | 120.0° |
| C17 | C18 | H14 | H16 | 120.0° | 120.0° |
| C17 | C18 | H15 | H16 | 120.0° | 120.0° |
| C18 | C17 | C19 | H17 | 2.8° | 0.0° |
| N3 | C15 | N4 | C24 | 2.3° | 0.1° |
| N3 | C15 | N4 | C6 | 176.2° | 180.0° |
| N3 | C15 | N4 | C5 | 177.3° | 180.0° |
| N3 | C15 | C6 | C7 | 7.7° | 0.0° |
| N3 | C15 | C6 | N1 | 176.8° | 180.0° |
| C2 | C24 | N4 | H23 | 180.0° | 179.6° |
| C2 | C24 | N4 | C15 | 178.3° | 179.7° |
| C2 | C24 | N4 | C5 | 2.3° | 0.4° |
| C24 | C2 | C3 | C4 | 2.0° | 0.1° |
| C24 | C2 | C3 | H9 | 178.0° | 180.0° |
| C24 | C2 | C1 | H11 | 89.0° | 179.9° |
| C24 | C2 | C1 | H12 | 151.1° | 60.0° |
| C24 | C2 | C1 | H13 | 31.1° | 60.1° |
| N4 | C24 | C2 | C3 | 3.0° | 0.4° |
| C24 | N4 | C15 | C5 | 179.5° | 179.9° |
| C24 | N4 | C15 | C6 | 178.5° | 179.9° |
| C24 | N4 | C5 | C4 | 0.2° | 0.1° |
| C24 | N4 | C5 | N1 | 179.4° | 180.0° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C3 | C2 | C1 | H11 | 88.7° | 0.0° |
| C3 | C2 | C1 | H12 | 31.3° | 119.9° |
| C3 | C2 | C1 | H13 | 151.2° | 120.0° |
| C3 | C2 | C24 | H23 | 176.9° | 180.0° |
| C15 | N4 | C5 | C4 | 179.7° | 180.0° |
| C15 | N4 | C5 | N1 | 0.1° | 0.1° |
| N4 | C15 | C6 | C7 | 177.1° | 180.0° |
| N4 | C15 | C6 | N1 | 1.6° | 0.0° |
| N4 | C15 | N3 | H10 | 36.0° | 154.1° |
| C15 | N4 | C24 | H23 | 1.7° | 0.1° |
| C6 | C15 | N4 | C5 | 1.0° | 0.1° |
| C15 | C6 | N1 | C5 | 1.5° | 0.0° |
| C15 | C6 | C7 | N1 | 175.2° | 180.0° |
| C15 | C6 | C7 | C8 | 122.4° | 7.2° |
| C15 | C6 | C7 | C14 | 59.7° | 172.8° |
| C6 | C15 | N3 | H10 | 149.2° | 25.9° |
| N4 | C5 | C4 | C3 | 0.9° | 0.2° |
| N4 | C5 | C4 | N1 | 179.5° | 179.9° |
| N4 | C5 | N1 | C6 | 0.8° | 0.1° |
| N4 | C5 | C4 | H1 | 179.1° | 179.9° |
| C5 | N4 | C24 | H23 | 177.7° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | N1 | 179.6° | 179.7° |
| C4 | C5 | N1 | C6 | 178.7° | 180.0° |
| C5 | C4 | C3 | H9 | 179.9° | 179.7° |
| C5 | N1 | C6 | C7 | 177.6° | 180.0° |
| N1 | C5 | C4 | H1 | 0.4° | 0.0° |
| C6 | C7 | C8 | C14 | 177.9° | 180.0° |
| C6 | C7 | C8 | C9 | 179.1° | 180.0° |
| C6 | C7 | C14 | F1 | 0.4° | 0.0° |
| C6 | C7 | C14 | C13 | 178.7° | 179.7° |
| C6 | C7 | C8 | H2 | 0.9° | 0.0° |
| N1 | C6 | C7 | C8 | 62.4° | 172.8° |
| N1 | C6 | C7 | C14 | 115.5° | 7.2° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C14 | F1 | 178.4° | 180.0° |
| C8 | C7 | C14 | C13 | 0.7° | 0.3° |
| C7 | C8 | C9 | H3 | 179.7° | 180.0° |
| C9 | C8 | C7 | C14 | 1.2° | 0.0° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | C13 | 1.1° | 0.3° |
| C8 | C9 | C10 | N2 | 178.6° | 180.0° |
| C7 | C14 | F1 | C13 | 179.2° | 179.7° |
| C7 | C14 | C13 | C10 | 0.6° | 0.6° |
| C14 | C7 | C8 | H2 | 178.8° | 180.0° |
| C7 | C14 | C13 | H7 | 179.4° | 179.7° |
| C9 | C10 | C13 | C14 | 1.5° | 0.6° |
| C9 | C10 | C13 | N2 | 179.7° | 179.7° |
| C9 | C10 | N2 | C11 | 24.3° | 150.6° |
| C10 | C9 | C8 | H2 | 179.7° | 180.0° |
| C9 | C10 | C13 | H7 | 178.5° | 179.7° |
| C9 | C10 | N2 | H8 | 155.7° | 29.4° |
| F1 | C14 | C13 | C10 | 179.8° | 179.7° |
| F1 | C14 | C13 | H7 | 0.2° | 0.1° |
| C14 | C13 | C10 | H7 | 180.0° | 179.7° |
| C14 | C13 | C10 | N2 | 178.2° | 179.7° |
| C13 | C10 | N2 | C11 | 156.0° | 29.6° |
| C13 | C10 | C9 | H3 | 178.9° | 179.7° |
| C13 | C10 | N2 | H8 | 24.0° | 150.4° |
| C10 | N2 | C11 | H8 | 180.0° | 180.0° |
| C10 | N2 | C11 | O1 | 6.1° | 3.8° |
| C10 | N2 | C11 | C12 | 171.0° | 176.2° |
| N2 | C10 | C9 | H3 | 1.4° | 0.0° |
| N2 | C10 | C13 | H7 | 1.8° | 0.0° |
| N2 | C11 | O1 | C12 | 177.0° | 179.9° |
| N2 | C11 | C12 | H4 | 138.7° | 60.0° |
| N2 | C11 | C12 | H5 | 19.0° | 60.0° |
| N2 | C11 | C12 | CL1 | 101.2° | 180.0° |
| O1 | C11 | C12 | H4 | 44.1° | 119.9° |
| O1 | C11 | C12 | H5 | 163.8° | 120.0° |
| O1 | C11 | N2 | H8 | 173.9° | 176.2° |
| O1 | C11 | C12 | CL1 | 76.1° | 0.1° |
| C11 | C12 | H4 | H5 | 119.6° | 120.0° |
| C11 | C12 | H4 | CL1 | 120.7° | 120.0° |
| C11 | C12 | H5 | CL1 | 120.8° | 120.0° |
| C12 | C11 | N2 | H8 | 9.0° | 3.8° |
| H1 | C4 | C3 | H9 | 0.1° | 0.0° |
| H2 | C8 | C9 | H3 | 0.3° | 0.1° |
| H4 | C12 | H5 | CL1 | 119.6° | 120.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
| H17 | C19 | C20 | H18 | 2.4° | 0.0° |
| H18 | C20 | C21 | H19 | 2.6° | 0.0° |
| H20 | C23 | H21 | H22 | 120.0° | 120.0° |
