A1I0X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| N2 | C15 | sing | 1.35Å | 1.36Å | |
| N2 | C14 | sing | 1.40Å | 1.42Å | |
| C15 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| N3 | C10 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.37Å | |
| N4 | C23 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| N1 | C8 | sing | 1.40Å | 1.43Å | |
| C22 | C23 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | CL1 | sing | 1.80Å | 1.82Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | N2 | 114.6° | 120.0° |
| C16 | C15 | O1 | 119.7° | 120.0° |
| C15 | C16 | H10 | 106.0° | 109.5° |
| C15 | C16 | H11 | 106.1° | 109.5° |
| C15 | C16 | CL1 | 122.8° | 109.5° |
| C15 | N2 | C14 | 129.8° | 120.0° |
| N2 | C15 | O1 | 125.6° | 120.0° |
| C15 | N2 | H20 | 115.1° | 120.0° |
| N2 | C14 | C13 | 118.0° | 120.0° |
| N2 | C14 | C17 | 123.8° | 119.9° |
| C14 | N2 | H20 | 115.1° | 120.0° |
| C13 | C14 | C17 | 118.1° | 120.1° |
| C14 | C13 | C12 | 120.9° | 120.1° |
| C14 | C13 | H9 | 119.6° | 120.0° |
| C14 | C17 | C18 | 120.6° | 120.1° |
| C14 | C17 | H13 | 119.7° | 119.9° |
| C13 | C12 | C11 | 121.1° | 119.9° |
| C13 | C12 | H8 | 119.4° | 120.0° |
| C12 | C13 | H9 | 119.5° | 120.0° |
| C17 | C18 | C11 | 121.3° | 119.9° |
| C18 | C17 | H13 | 119.7° | 120.0° |
| C17 | C18 | H14 | 119.3° | 120.0° |
| C12 | C11 | C18 | 117.9° | 119.9° |
| C12 | C11 | C10 | 121.1° | 120.1° |
| C11 | C12 | H8 | 119.4° | 120.1° |
| C18 | C11 | C10 | 121.0° | 120.1° |
| C11 | C18 | H14 | 119.4° | 120.0° |
| C11 | C10 | N3 | 118.8° | 125.9° |
| C11 | C10 | C9 | 130.9° | 126.0° |
| C10 | N3 | C19 | 106.3° | 109.2° |
| N3 | C10 | C9 | 110.3° | 108.0° |
| N3 | C19 | C20 | 130.6° | 131.9° |
| N3 | C19 | N4 | 111.0° | 108.6° |
| C10 | C9 | N4 | 105.3° | 106.8° |
| C10 | C9 | N1 | 132.5° | 126.6° |
| C19 | C20 | C21 | 119.3° | 119.4° |
| C20 | C19 | N4 | 118.4° | 119.5° |
| C19 | C20 | H21 | 120.4° | 120.3° |
| C20 | C21 | C22 | 120.5° | 119.8° |
| C20 | C21 | H15 | 119.7° | 120.1° |
| C21 | C20 | H21 | 120.3° | 120.3° |
| C19 | N4 | C9 | 107.2° | 107.3° |
| C19 | N4 | C23 | 122.5° | 120.3° |
| C21 | C22 | C23 | 120.7° | 120.3° |
| C22 | C21 | H15 | 119.8° | 120.1° |
| C21 | C22 | H22 | 119.6° | 119.8° |
| N4 | C9 | N1 | 122.2° | 126.6° |
| C9 | N4 | C23 | 130.4° | 132.3° |
| C9 | N1 | C8 | 126.6° | 120.0° |
| C9 | N1 | H1 | 116.7° | 120.0° |
| N4 | C23 | C22 | 118.6° | 120.6° |
| N4 | C23 | H16 | 120.7° | 119.7° |
| C7 | C6 | C8 | 121.5° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.1° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.4° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| N1 | C8 | C6 | 119.6° | 120.1° |
| N1 | C8 | C2 | 118.8° | 120.1° |
| C8 | N1 | H1 | 116.7° | 120.0° |
| C22 | C23 | H16 | 120.7° | 119.7° |
| C23 | C22 | H22 | 119.7° | 119.9° |
| C6 | C8 | C2 | 121.5° | 119.8° |
| C8 | C6 | C5 | 117.6° | 119.9° |
| C8 | C2 | C1 | 121.4° | 120.0° |
| C8 | C2 | C3 | 118.4° | 119.9° |
| C6 | C5 | C4 | 121.5° | 120.1° |
| C6 | C5 | H4 | 119.2° | 119.9° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.4° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C2 | C3 | H2 | 119.5° | 119.9° |
| C5 | C4 | C3 | 120.0° | 120.1° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 119.3° | 120.0° |
| C4 | C3 | H2 | 119.5° | 119.9° |
| C3 | C4 | H3 | 120.0° | 119.9° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H5 | C7 | H7 | 109.4° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | CL1 | 106.0° | 109.4° |
| H11 | C16 | CL1 | 106.0° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H19 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | N2 | O1 | 178.9° | 179.9° |
| C16 | C15 | N2 | C14 | 169.0° | 174.1° |
| C15 | C16 | H10 | H11 | 114.0° | 120.0° |
| C15 | C16 | H10 | CL1 | 132.0° | 120.0° |
| C15 | C16 | H11 | CL1 | 132.0° | 120.0° |
| C16 | C15 | N2 | H20 | 11.0° | 5.8° |
| C15 | N2 | C14 | H20 | 180.0° | 179.9° |
| C15 | N2 | C14 | C13 | 40.2° | 34.1° |
| C15 | N2 | C14 | C17 | 142.4° | 145.8° |
| N2 | C15 | C16 | H10 | 36.0° | 60.0° |
| N2 | C15 | C16 | H11 | 152.3° | 60.1° |
| N2 | C15 | C16 | CL1 | 85.8° | 179.9° |
| C14 | N2 | C15 | O1 | 9.9° | 6.0° |
| N2 | C14 | C13 | C17 | 177.6° | 180.0° |
| N2 | C14 | C13 | C12 | 179.5° | 180.0° |
| N2 | C14 | C17 | C18 | 178.8° | 179.9° |
| N2 | C14 | C13 | H9 | 0.5° | 0.0° |
| N2 | C14 | C17 | H13 | 1.2° | 0.1° |
| O1 | C15 | C16 | H10 | 145.0° | 120.0° |
| O1 | C15 | C16 | H11 | 28.7° | 120.0° |
| O1 | C15 | N2 | H20 | 170.1° | 174.1° |
| O1 | C15 | C16 | CL1 | 93.2° | 0.0° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C13 | C14 | C17 | C18 | 1.4° | 0.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | H8 | 179.5° | 179.8° |
| C13 | C14 | C17 | H13 | 178.6° | 180.0° |
| C13 | C14 | N2 | H20 | 139.8° | 145.8° |
| C17 | C14 | C13 | C12 | 1.9° | 0.0° |
| C14 | C17 | C18 | H13 | 180.0° | 180.0° |
| C14 | C17 | C18 | C11 | 0.7° | 0.0° |
| C17 | C14 | C13 | H9 | 178.0° | 180.0° |
| C14 | C17 | C18 | H14 | 179.3° | 179.9° |
| C17 | C14 | N2 | H20 | 37.6° | 34.2° |
| C13 | C12 | C11 | H8 | 180.0° | 179.8° |
| C13 | C12 | C11 | C18 | 1.6° | 0.0° |
| C13 | C12 | C11 | C10 | 179.1° | 179.7° |
| C17 | C18 | C11 | C12 | 2.1° | 0.1° |
| C17 | C18 | C11 | H14 | 180.0° | 179.9° |
| C17 | C18 | C11 | C10 | 179.6° | 179.8° |
| C12 | C11 | C18 | C10 | 177.5° | 179.7° |
| C12 | C11 | C10 | N3 | 132.5° | 34.9° |
| C12 | C11 | C10 | C9 | 46.2° | 145.0° |
| C11 | C12 | C13 | H9 | 179.5° | 180.0° |
| C12 | C11 | C18 | H14 | 177.9° | 179.9° |
| C18 | C11 | C10 | N3 | 44.9° | 144.8° |
| C18 | C11 | C10 | C9 | 136.3° | 35.3° |
| C18 | C11 | C12 | H8 | 178.4° | 179.7° |
| C11 | C18 | C17 | H13 | 179.3° | 179.9° |
| C11 | C10 | N3 | C9 | 179.0° | 179.9° |
| C11 | C10 | N3 | C19 | 179.3° | 180.0° |
| C11 | C10 | C9 | N4 | 179.3° | 180.0° |
| C11 | C10 | C9 | N1 | 1.2° | 0.2° |
| C10 | C11 | C12 | H8 | 0.9° | 0.0° |
| C10 | C11 | C18 | H14 | 0.4° | 0.4° |
| C10 | N3 | C19 | C20 | 180.0° | 180.0° |
| C10 | N3 | C19 | N4 | 0.1° | 0.1° |
| N3 | C10 | C9 | N4 | 0.4° | 0.1° |
| N3 | C10 | C9 | N1 | 180.0° | 179.7° |
| C19 | N3 | C10 | C9 | 0.3° | 0.1° |
| N3 | C19 | C20 | N4 | 179.9° | 179.9° |
| N3 | C19 | C20 | C21 | 179.8° | 179.9° |
| N3 | C19 | N4 | C9 | 0.2° | 0.0° |
| N3 | C19 | N4 | C23 | 179.8° | 179.8° |
| N3 | C19 | C20 | H21 | 0.2° | 0.1° |
| C10 | C9 | N4 | C19 | 0.4° | 0.0° |
| C10 | C9 | N4 | N1 | 179.6° | 179.8° |
| C10 | C9 | N4 | C23 | 179.6° | 179.8° |
| C10 | C9 | N1 | C8 | 52.4° | 121.6° |
| C10 | C9 | N1 | H1 | 127.6° | 58.6° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | N4 | C9 | 179.7° | 179.9° |
| C20 | C19 | N4 | C23 | 0.3° | 0.2° |
| C19 | C20 | C21 | H15 | 179.8° | 179.8° |
| C21 | C20 | C19 | N4 | 0.1° | 0.0° |
| C20 | C21 | C22 | H15 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 0.2° | 0.2° |
| C20 | C21 | C22 | H22 | 179.8° | 179.8° |
| C19 | N4 | C9 | C23 | 180.0° | 179.7° |
| C19 | N4 | C9 | N1 | 180.0° | 179.8° |
| C19 | N4 | C23 | C22 | 0.6° | 0.4° |
| C19 | N4 | C23 | H16 | 179.3° | 180.0° |
| N4 | C19 | C20 | H21 | 179.9° | 180.0° |
| C21 | C22 | C23 | N4 | 0.6° | 0.4° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H16 | 179.4° | 180.0° |
| C22 | C21 | C20 | H21 | 179.8° | 180.0° |
| N4 | C9 | N1 | C8 | 127.0° | 58.2° |
| C9 | N4 | C23 | C22 | 179.4° | 179.9° |
| N4 | C9 | N1 | H1 | 53.0° | 121.6° |
| C9 | N4 | C23 | H16 | 0.6° | 0.3° |
| N1 | C9 | N4 | C23 | 0.0° | 0.0° |
| C9 | N1 | C8 | H1 | 180.0° | 179.8° |
| C9 | N1 | C8 | C6 | 135.5° | 71.1° |
| C9 | N1 | C8 | C2 | 45.1° | 108.9° |
| N4 | C23 | C22 | H16 | 180.0° | 179.6° |
| N4 | C23 | C22 | H22 | 179.4° | 179.6° |
| C7 | C6 | C8 | N1 | 0.8° | 0.0° |
| C7 | C6 | C8 | C5 | 178.6° | 180.0° |
| C7 | C6 | C8 | C2 | 179.8° | 180.0° |
| C7 | C6 | C5 | C4 | 179.6° | 180.0° |
| C7 | C6 | C5 | H4 | 0.3° | 0.1° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| N1 | C8 | C6 | C2 | 179.4° | 180.0° |
| N1 | C8 | C6 | C5 | 179.4° | 180.0° |
| N1 | C8 | C2 | C1 | 0.1° | 0.3° |
| N1 | C8 | C2 | C3 | 179.3° | 180.0° |
| C23 | C22 | C21 | H15 | 179.8° | 180.0° |
| C6 | C8 | C2 | C1 | 179.3° | 179.8° |
| C6 | C8 | C2 | C3 | 1.3° | 0.0° |
| C8 | C6 | C5 | C4 | 1.1° | 0.0° |
| C6 | C8 | N1 | H1 | 44.5° | 109.1° |
| C8 | C6 | C5 | H4 | 178.9° | 179.9° |
| C8 | C6 | C7 | H5 | 89.2° | 92.2° |
| C8 | C6 | C7 | H6 | 150.8° | 147.8° |
| C8 | C6 | C7 | H7 | 30.7° | 27.8° |
| C2 | C8 | C6 | C5 | 1.2° | 0.0° |
| C8 | C2 | C1 | C3 | 179.3° | 179.7° |
| C8 | C2 | C3 | C4 | 1.3° | 0.1° |
| C2 | C8 | N1 | H1 | 134.9° | 70.9° |
| C8 | C2 | C3 | H2 | 178.8° | 179.9° |
| C8 | C2 | C1 | H17 | 90.3° | 89.0° |
| C8 | C2 | C1 | H18 | 149.7° | 31.0° |
| C8 | C2 | C1 | H19 | 29.7° | 150.9° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.1° | 0.1° |
| C6 | C5 | C4 | H3 | 178.9° | 180.0° |
| C5 | C6 | C7 | H5 | 89.3° | 87.8° |
| C5 | C6 | C7 | H6 | 30.7° | 32.2° |
| C5 | C6 | C7 | H7 | 150.8° | 152.2° |
| C1 | C2 | C3 | C4 | 179.4° | 179.8° |
| C1 | C2 | C3 | H2 | 0.6° | 0.3° |
| C2 | C1 | H17 | H18 | 120.0° | 119.9° |
| C2 | C1 | H17 | H19 | 120.0° | 120.0° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 178.8° | 180.0° |
| C3 | C2 | C1 | H17 | 90.3° | 91.3° |
| C3 | C2 | C1 | H18 | 29.7° | 148.7° |
| C3 | C2 | C1 | H19 | 149.7° | 28.8° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H2 | 178.9° | 180.0° |
| C3 | C4 | C5 | H4 | 178.9° | 180.0° |
| H2 | C3 | C4 | H3 | 1.1° | 0.2° |
| H3 | C4 | C5 | H4 | 1.1° | 0.1° |
| H5 | C7 | H6 | H7 | 120.0° | 120.0° |
| H8 | C12 | C13 | H9 | 0.5° | 0.2° |
| H10 | C16 | H11 | CL1 | 114.0° | 120.0° |
| H13 | C17 | C18 | H14 | 0.6° | 0.1° |
| H15 | C21 | C20 | H21 | 0.2° | 0.2° |
| H15 | C21 | C22 | H22 | 0.2° | 0.0° |
| H16 | C23 | C22 | H22 | 0.6° | 0.0° |
| H17 | C1 | H18 | H19 | 120.0° | 120.1° |
