A1I02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | N1 | sing | 1.40Å | 1.43Å | |
| C23 | C22 | doub | 1.35Å | 1.35Å | Aromatic |
| C23 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C9 | sing | 1.40Å | 1.37Å | |
| C22 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C9 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| O2 | C15 | doub | 1.21Å | 1.22Å | |
| C17 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N2 | sing | 1.40Å | 1.42Å | |
| C15 | N2 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | 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) |
| O1 | C4 | C3 | 119.1° | 120.0° |
| O1 | C4 | C5 | 121.2° | 119.9° |
| C4 | O1 | H13 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C4 | C3 | C2 | 121.0° | 120.0° |
| C4 | C3 | H9 | 119.5° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H1 | 119.5° | 120.0° |
| C3 | C2 | C1 | 119.2° | 120.0° |
| C3 | C2 | C8 | 118.5° | 120.0° |
| C2 | C3 | H9 | 119.5° | 120.0° |
| C5 | C6 | C8 | 118.5° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | H1 | 119.5° | 120.0° |
| C1 | C2 | C8 | 122.3° | 120.0° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C8 | C6 | 121.3° | 120.0° |
| C2 | C8 | N1 | 119.3° | 120.0° |
| C8 | C6 | C7 | 121.9° | 120.0° |
| C6 | C8 | N1 | 119.4° | 120.0° |
| C6 | C7 | H2 | 109.5° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C8 | N1 | C9 | 126.4° | 120.0° |
| C8 | N1 | H7 | 116.8° | 120.0° |
| C22 | C23 | N4 | 118.5° | 120.6° |
| C23 | C22 | C21 | 120.7° | 120.3° |
| C23 | C22 | H21 | 119.6° | 119.9° |
| C22 | C23 | H22 | 120.7° | 119.7° |
| C23 | N4 | C9 | 130.2° | 132.3° |
| C23 | N4 | C19 | 122.7° | 120.4° |
| N4 | C23 | H22 | 120.7° | 119.7° |
| N1 | C9 | N4 | 123.1° | 126.6° |
| N1 | C9 | C10 | 131.4° | 126.6° |
| C9 | N1 | H7 | 116.8° | 120.0° |
| C22 | C21 | C20 | 120.6° | 119.9° |
| C22 | C21 | H20 | 119.7° | 120.0° |
| C21 | C22 | H21 | 119.6° | 119.8° |
| C9 | N4 | C19 | 107.2° | 107.3° |
| N4 | C9 | C10 | 105.5° | 106.8° |
| N4 | C19 | C20 | 118.3° | 119.5° |
| N4 | C19 | N3 | 110.9° | 108.5° |
| C9 | C10 | N3 | 110.1° | 108.0° |
| C9 | C10 | C11 | 130.5° | 126.0° |
| C21 | C20 | C19 | 119.1° | 119.4° |
| C21 | C20 | H19 | 120.5° | 120.4° |
| C20 | C21 | H20 | 119.7° | 120.1° |
| C20 | C19 | N3 | 130.8° | 132.0° |
| C19 | C20 | H19 | 120.4° | 120.3° |
| C19 | N3 | C10 | 106.4° | 109.3° |
| N3 | C10 | C11 | 119.4° | 126.0° |
| C10 | C11 | C12 | 121.4° | 120.1° |
| C10 | C11 | C18 | 120.6° | 120.0° |
| C12 | C11 | C18 | 117.9° | 119.9° |
| C11 | C12 | C13 | 121.2° | 119.9° |
| C11 | C12 | H5 | 119.4° | 120.0° |
| C11 | C18 | C17 | 121.4° | 119.9° |
| C11 | C18 | H18 | 119.3° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.1° |
| C13 | C12 | H5 | 119.4° | 120.1° |
| C12 | C13 | H6 | 119.8° | 119.9° |
| C18 | C17 | C14 | 120.4° | 120.1° |
| C18 | C17 | H17 | 119.8° | 119.9° |
| C17 | C18 | H18 | 119.3° | 120.1° |
| C13 | C14 | C17 | 118.7° | 120.1° |
| C13 | C14 | N2 | 121.4° | 119.9° |
| C14 | C13 | H6 | 119.8° | 120.0° |
| O2 | C15 | N2 | 123.9° | 120.0° |
| O2 | C15 | C16 | 121.1° | 120.0° |
| C17 | C14 | N2 | 119.9° | 119.9° |
| C14 | C17 | H17 | 119.8° | 120.0° |
| C14 | N2 | C15 | 128.5° | 120.0° |
| C14 | N2 | H8 | 115.7° | 120.1° |
| N2 | C15 | C16 | 114.9° | 120.0° |
| C15 | N2 | H8 | 115.7° | 120.0° |
| C15 | C16 | H14 | 105.9° | 109.5° |
| C15 | C16 | H15 | 105.9° | 109.5° |
| C15 | C16 | CL1 | 123.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H14 | C16 | CL1 | 105.9° | 109.5° |
| H15 | C16 | CL1 | 105.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C3 | C5 | 179.7° | 179.7° |
| O1 | C4 | C3 | C2 | 179.6° | 179.7° |
| O1 | C4 | C5 | C6 | 179.8° | 179.7° |
| O1 | C4 | C5 | H1 | 0.2° | 0.4° |
| O1 | C4 | C3 | H9 | 0.4° | 0.3° |
| C4 | C3 | C2 | H9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C8 | 0.3° | 0.0° |
| C3 | C4 | C5 | H1 | 179.5° | 180.0° |
| C3 | C4 | O1 | H13 | 180.0° | 90.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 0.9° | 0.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C5 | C4 | C3 | H9 | 179.9° | 180.0° |
| C5 | C4 | O1 | H13 | 0.3° | 89.7° |
| C3 | C2 | C1 | C8 | 179.4° | 180.0° |
| C3 | C2 | C8 | C6 | 0.1° | 0.0° |
| C3 | C2 | C8 | N1 | 179.8° | 180.0° |
| C3 | C2 | C1 | H10 | 90.3° | 95.9° |
| C3 | C2 | C1 | H11 | 149.7° | 144.1° |
| C3 | C2 | C1 | H12 | 29.7° | 24.1° |
| C5 | C6 | C8 | C2 | 0.7° | 0.0° |
| C5 | C6 | C8 | C7 | 179.1° | 180.0° |
| C5 | C6 | C8 | N1 | 179.6° | 180.0° |
| C5 | C6 | C7 | H2 | 90.4° | 90.0° |
| C5 | C6 | C7 | H3 | 149.6° | 150.0° |
| C5 | C6 | C7 | H4 | 29.5° | 30.0° |
| C1 | C2 | C8 | C6 | 179.3° | 180.0° |
| C1 | C2 | C8 | N1 | 0.3° | 0.0° |
| C1 | C2 | C3 | H9 | 0.2° | 0.0° |
| C2 | C1 | H10 | H11 | 120.0° | 119.9° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C8 | C6 | N1 | 179.7° | 180.0° |
| C2 | C8 | C6 | C7 | 179.8° | 180.0° |
| C2 | C8 | N1 | C9 | 41.8° | 81.3° |
| C2 | C8 | N1 | H7 | 138.2° | 98.7° |
| C8 | C2 | C3 | H9 | 179.7° | 180.0° |
| C8 | C2 | C1 | H10 | 90.3° | 84.1° |
| C8 | C2 | C1 | H11 | 29.7° | 35.9° |
| C8 | C2 | C1 | H12 | 149.7° | 155.9° |
| C6 | C8 | N1 | C9 | 138.5° | 98.7° |
| C8 | C6 | C5 | H1 | 179.1° | 180.0° |
| C8 | C6 | C7 | H2 | 90.5° | 90.1° |
| C8 | C6 | C7 | H3 | 29.5° | 30.0° |
| C8 | C6 | C7 | H4 | 149.5° | 150.0° |
| C6 | C8 | N1 | H7 | 41.5° | 81.3° |
| C7 | C6 | C8 | N1 | 0.5° | 0.0° |
| C7 | C6 | C5 | H1 | 0.0° | 0.0° |
| C6 | C7 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | H2 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C8 | N1 | C9 | H7 | 180.0° | 180.0° |
| C8 | N1 | C9 | N4 | 129.6° | 8.3° |
| C8 | N1 | C9 | C10 | 47.7° | 171.5° |
| C22 | C23 | N4 | H22 | 180.0° | 179.7° |
| C23 | C22 | C21 | H21 | 180.0° | 180.0° |
| C22 | C23 | N4 | C9 | 179.7° | 179.7° |
| C22 | C23 | N4 | C19 | 0.5° | 0.5° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H20 | 179.8° | 180.0° |
| C23 | N4 | C9 | N1 | 0.8° | 0.6° |
| N4 | C23 | C22 | C21 | 0.4° | 0.3° |
| C23 | N4 | C9 | C19 | 179.8° | 179.2° |
| C23 | N4 | C9 | C10 | 178.7° | 179.5° |
| C23 | N4 | C19 | C20 | 0.3° | 0.5° |
| C23 | N4 | C19 | N3 | 179.7° | 179.7° |
| N4 | C23 | C22 | H21 | 179.6° | 179.7° |
| N1 | C9 | N4 | C10 | 177.9° | 179.9° |
| N1 | C9 | N4 | C19 | 179.1° | 179.8° |
| N1 | C9 | C10 | N3 | 179.5° | 180.0° |
| N1 | C9 | C10 | C11 | 4.5° | 0.1° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H19 | 179.9° | 180.0° |
| C21 | C22 | C23 | H22 | 179.6° | 180.0° |
| C9 | N4 | C19 | C20 | 179.8° | 179.8° |
| C9 | N4 | C19 | N3 | 0.1° | 0.3° |
| N4 | C9 | C10 | N3 | 1.7° | 0.2° |
| N4 | C9 | C10 | C11 | 177.8° | 179.8° |
| N4 | C9 | N1 | H7 | 50.3° | 171.7° |
| C9 | N4 | C23 | H22 | 0.3° | 0.6° |
| C19 | N4 | C9 | C10 | 1.1° | 0.3° |
| N4 | C19 | C20 | C21 | 0.2° | 0.2° |
| N4 | C19 | C20 | N3 | 179.9° | 179.8° |
| N4 | C19 | N3 | C10 | 0.9° | 0.2° |
| N4 | C19 | C20 | H19 | 179.8° | 179.7° |
| C19 | N4 | C23 | H22 | 179.5° | 179.8° |
| C9 | C10 | N3 | C19 | 1.7° | 0.0° |
| C9 | C10 | N3 | C11 | 176.6° | 179.9° |
| C9 | C10 | C11 | C12 | 28.6° | 145.1° |
| C9 | C10 | C11 | C18 | 154.9° | 35.2° |
| C10 | C9 | N1 | H7 | 132.3° | 8.5° |
| C21 | C20 | C19 | H19 | 180.0° | 179.9° |
| C21 | C20 | C19 | N3 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 179.8° | 180.0° |
| C20 | C19 | N3 | C10 | 179.1° | 179.9° |
| C19 | C20 | C21 | H20 | 179.9° | 179.9° |
| C19 | N3 | C10 | C11 | 178.3° | 180.0° |
| N3 | C19 | C20 | H19 | 0.1° | 0.1° |
| N3 | C10 | C11 | C12 | 147.2° | 35.0° |
| N3 | C10 | C11 | C18 | 29.4° | 144.7° |
| C10 | C11 | C12 | C18 | 176.6° | 179.7° |
| C10 | C11 | C12 | C13 | 178.8° | 180.0° |
| C10 | C11 | C18 | C17 | 178.8° | 180.0° |
| C10 | C11 | C12 | H5 | 1.2° | 0.3° |
| C10 | C11 | C18 | H18 | 1.3° | 0.2° |
| C11 | C12 | C13 | H5 | 180.0° | 179.7° |
| C12 | C11 | C18 | C17 | 2.1° | 0.2° |
| C11 | C12 | C13 | C14 | 0.9° | 0.0° |
| C11 | C12 | C13 | H6 | 179.1° | 180.0° |
| C12 | C11 | C18 | H18 | 177.9° | 180.0° |
| C18 | C11 | C12 | C13 | 2.1° | 0.3° |
| C11 | C18 | C17 | H18 | 180.0° | 179.8° |
| C11 | C18 | C17 | C14 | 0.9° | 0.0° |
| C18 | C11 | C12 | H5 | 177.9° | 180.0° |
| C11 | C18 | C17 | H17 | 179.1° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | C17 | 0.4° | 0.3° |
| C12 | C13 | C14 | N2 | 178.6° | 179.9° |
| C18 | C17 | C14 | C13 | 0.4° | 0.3° |
| C18 | C17 | C14 | H17 | 180.0° | 179.9° |
| C18 | C17 | C14 | N2 | 178.7° | 180.0° |
| C13 | C14 | C17 | N2 | 178.3° | 179.7° |
| C13 | C14 | N2 | C15 | 18.6° | 121.5° |
| C14 | C13 | C12 | H5 | 179.1° | 179.7° |
| C13 | C14 | N2 | H8 | 161.4° | 58.4° |
| C13 | C14 | C17 | H17 | 179.6° | 179.8° |
| O2 | C15 | N2 | C14 | 14.2° | 1.7° |
| O2 | C15 | N2 | C16 | 175.2° | 179.9° |
| O2 | C15 | N2 | H8 | 165.8° | 178.2° |
| O2 | C15 | C16 | H14 | 142.3° | 120.1° |
| O2 | C15 | C16 | H15 | 26.2° | 120.0° |
| O2 | C15 | C16 | CL1 | 95.7° | 0.1° |
| C17 | C14 | N2 | C15 | 163.1° | 58.8° |
| C17 | C14 | C13 | H6 | 179.6° | 179.7° |
| C17 | C14 | N2 | H8 | 16.9° | 121.2° |
| C14 | C17 | C18 | H18 | 179.2° | 179.7° |
| C14 | N2 | C15 | H8 | 180.0° | 180.0° |
| C14 | N2 | C15 | C16 | 161.0° | 178.2° |
| N2 | C14 | C13 | H6 | 1.4° | 0.0° |
| N2 | C14 | C17 | H17 | 1.3° | 0.1° |
| N2 | C15 | C16 | H14 | 42.3° | 60.0° |
| N2 | C15 | C16 | H15 | 158.5° | 59.9° |
| N2 | C15 | C16 | CL1 | 79.6° | 180.0° |
| C16 | C15 | N2 | H8 | 19.0° | 1.9° |
| C15 | C16 | H14 | H15 | 113.7° | 120.0° |
| C15 | C16 | H14 | CL1 | 132.6° | 120.0° |
| C15 | C16 | H15 | CL1 | 132.6° | 120.1° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C12 | C13 | H6 | 0.9° | 0.3° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H14 | C16 | H15 | CL1 | 113.7° | 120.0° |
| H17 | C17 | C18 | H18 | 0.8° | 0.2° |
| H19 | C20 | C21 | H20 | 0.1° | 0.0° |
| H20 | C21 | C22 | H21 | 0.2° | 0.0° |
| H21 | C22 | C23 | H22 | 0.4° | 0.0° |
