A1I0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | O1 | doub | 1.21Å | 1.22Å | |
| C15 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C14 | sing | 1.40Å | 1.43Å | |
| C14 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.35Å | |
| C18 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C10 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.47Å | |
| C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.38Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.36Å | |
| N4 | C23 | sing | 1.37Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
| C22 | CL2 | sing | 1.74Å | 1.73Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | C8 | sing | 1.40Å | 1.43Å | |
| C2 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | CL1 | sing | 1.80Å | 1.87Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | O1 | 117.2° | 120.0° |
| C16 | C15 | N2 | 119.1° | 120.0° |
| C15 | C16 | H14 | 108.5° | 109.5° |
| C15 | C16 | H15 | 108.5° | 109.5° |
| C15 | C16 | CL1 | 113.4° | 109.5° |
| O1 | C15 | N2 | 123.6° | 120.0° |
| C15 | N2 | C14 | 128.2° | 120.0° |
| C15 | N2 | H9 | 115.9° | 120.0° |
| N2 | C14 | C17 | 117.3° | 119.9° |
| N2 | C14 | C13 | 123.5° | 119.9° |
| C14 | N2 | H9 | 115.9° | 120.0° |
| C17 | C14 | C13 | 119.2° | 120.2° |
| C14 | C17 | C18 | 119.2° | 120.0° |
| C14 | C17 | H17 | 120.4° | 120.0° |
| C14 | C13 | C12 | 120.7° | 120.1° |
| C14 | C13 | H7 | 119.7° | 120.0° |
| C17 | C18 | F1 | 118.6° | 120.0° |
| C17 | C18 | C11 | 121.8° | 120.0° |
| C18 | C17 | H17 | 120.4° | 120.0° |
| C13 | C12 | C11 | 120.2° | 119.9° |
| C13 | C12 | H6 | 119.9° | 120.1° |
| C12 | C13 | H7 | 119.6° | 119.9° |
| F1 | C18 | C11 | 119.6° | 120.0° |
| C18 | C11 | C12 | 118.9° | 119.9° |
| C18 | C11 | C10 | 118.3° | 120.1° |
| C10 | N3 | C19 | 106.1° | 109.3° |
| N3 | C10 | C11 | 119.0° | 126.0° |
| N3 | C10 | C9 | 110.5° | 108.0° |
| N3 | C19 | C20 | 130.6° | 131.9° |
| N3 | C19 | N4 | 110.5° | 108.5° |
| C12 | C11 | C10 | 122.7° | 120.1° |
| C11 | C12 | H6 | 119.9° | 120.0° |
| C11 | C10 | C9 | 130.5° | 126.0° |
| C19 | C20 | C21 | 118.6° | 119.4° |
| C20 | C19 | N4 | 119.0° | 119.6° |
| C19 | C20 | H18 | 120.7° | 120.2° |
| C20 | C21 | C22 | 121.2° | 119.8° |
| C21 | C20 | H18 | 120.7° | 120.4° |
| C20 | C21 | H19 | 119.4° | 120.0° |
| C10 | C9 | N4 | 105.2° | 106.8° |
| C10 | C9 | N1 | 133.1° | 126.6° |
| C19 | N4 | C9 | 107.7° | 107.3° |
| C19 | N4 | C23 | 122.2° | 120.4° |
| C21 | C22 | C23 | 120.9° | 120.3° |
| C21 | C22 | CL2 | 120.1° | 119.9° |
| C22 | C21 | H19 | 119.4° | 120.2° |
| N4 | C9 | N1 | 121.4° | 126.6° |
| C9 | N4 | C23 | 130.1° | 132.3° |
| C9 | N1 | C8 | 120.4° | 120.0° |
| C9 | N1 | H8 | 119.8° | 120.0° |
| N4 | C23 | C22 | 118.1° | 120.6° |
| N4 | C23 | H20 | 121.0° | 119.7° |
| C23 | C22 | CL2 | 118.9° | 119.8° |
| C22 | C23 | H20 | 120.9° | 119.7° |
| C1 | C2 | C8 | 121.3° | 120.0° |
| C1 | C2 | C3 | 121.6° | 120.0° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| N1 | C8 | C2 | 118.8° | 120.1° |
| N1 | C8 | C6 | 118.7° | 120.1° |
| C8 | N1 | H8 | 119.8° | 120.0° |
| C8 | C2 | C3 | 117.0° | 120.0° |
| C2 | C8 | C6 | 122.5° | 119.8° |
| C2 | C3 | C4 | 121.9° | 120.1° |
| C2 | C3 | H10 | 119.0° | 120.0° |
| C8 | C6 | C7 | 120.9° | 120.0° |
| C8 | C6 | C5 | 117.9° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.2° |
| C3 | C4 | H1 | 120.2° | 119.9° |
| C4 | C3 | H10 | 119.0° | 120.0° |
| C7 | C6 | C5 | 121.2° | 120.0° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.4° | 109.5° |
| C6 | C5 | C4 | 120.8° | 120.1° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C5 | C4 | H1 | 120.1° | 119.9° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H3 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | CL1 | 108.5° | 109.5° |
| H15 | C16 | CL1 | 108.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | O1 | N2 | 176.2° | 179.9° |
| C16 | C15 | N2 | C14 | 165.4° | 178.3° |
| C16 | C15 | N2 | H9 | 14.6° | 1.8° |
| C15 | C16 | H14 | H15 | 118.2° | 120.0° |
| C15 | C16 | H14 | CL1 | 123.6° | 120.0° |
| C15 | C16 | H15 | CL1 | 123.5° | 120.0° |
| O1 | C15 | N2 | C14 | 10.7° | 1.6° |
| O1 | C15 | N2 | H9 | 169.3° | 178.3° |
| O1 | C15 | C16 | H14 | 50.2° | 120.0° |
| O1 | C15 | C16 | H15 | 169.0° | 120.1° |
| O1 | C15 | C16 | CL1 | 70.4° | 0.0° |
| C15 | N2 | C14 | H9 | 180.0° | 179.9° |
| C15 | N2 | C14 | C17 | 161.1° | 146.5° |
| C15 | N2 | C14 | C13 | 18.6° | 33.8° |
| N2 | C15 | C16 | H14 | 133.5° | 60.0° |
| N2 | C15 | C16 | H15 | 14.6° | 60.0° |
| N2 | C15 | C16 | CL1 | 105.9° | 180.0° |
| N2 | C14 | C17 | C13 | 179.7° | 179.7° |
| N2 | C14 | C17 | C18 | 179.8° | 179.7° |
| N2 | C14 | C13 | C12 | 179.9° | 179.7° |
| N2 | C14 | C13 | H7 | 0.1° | 0.3° |
| N2 | C14 | C17 | H17 | 0.2° | 0.3° |
| C14 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C17 | C18 | F1 | 179.1° | 180.0° |
| C14 | C17 | C18 | C11 | 0.8° | 0.0° |
| C17 | C14 | C13 | H7 | 179.7° | 180.0° |
| C17 | C14 | N2 | H9 | 18.9° | 33.4° |
| C13 | C14 | C17 | C18 | 0.1° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | H6 | 179.5° | 180.0° |
| C13 | C14 | N2 | H9 | 161.4° | 146.3° |
| C13 | C14 | C17 | H17 | 179.9° | 180.0° |
| C17 | C18 | F1 | C11 | 179.9° | 180.0° |
| C17 | C18 | C11 | C12 | 1.5° | 0.1° |
| C17 | C18 | C11 | C10 | 178.6° | 180.0° |
| C13 | C12 | C11 | C18 | 1.4° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.3° | 180.0° |
| F1 | C18 | C11 | C12 | 178.3° | 180.0° |
| F1 | C18 | C11 | C10 | 1.3° | 0.0° |
| F1 | C18 | C17 | H17 | 0.9° | 0.0° |
| C18 | C11 | C10 | N3 | 125.2° | 34.0° |
| C18 | C11 | C12 | C10 | 176.9° | 180.0° |
| C18 | C11 | C10 | C9 | 52.2° | 146.1° |
| C18 | C11 | C12 | H6 | 178.7° | 179.9° |
| C11 | C18 | C17 | H17 | 179.2° | 180.0° |
| N3 | C10 | C11 | C12 | 51.7° | 146.0° |
| N3 | C10 | C11 | C9 | 177.5° | 180.0° |
| C10 | N3 | C19 | C20 | 178.2° | 179.9° |
| C10 | N3 | C19 | N4 | 1.4° | 0.0° |
| N3 | C10 | C9 | N4 | 2.4° | 0.0° |
| N3 | C10 | C9 | N1 | 175.3° | 179.8° |
| C19 | N3 | C10 | C11 | 179.7° | 180.0° |
| N3 | C19 | C20 | N4 | 179.5° | 179.9° |
| N3 | C19 | C20 | C21 | 179.8° | 180.0° |
| C19 | N3 | C10 | C9 | 2.3° | 0.0° |
| N3 | C19 | N4 | C9 | 0.1° | 0.0° |
| N3 | C19 | N4 | C23 | 179.2° | 180.0° |
| N3 | C19 | C20 | H18 | 0.2° | 0.0° |
| C12 | C11 | C10 | C9 | 130.9° | 34.0° |
| C11 | C12 | C13 | H7 | 179.5° | 180.0° |
| C11 | C10 | C9 | N4 | 180.0° | 180.0° |
| C11 | C10 | C9 | N1 | 7.0° | 0.2° |
| C10 | C11 | C12 | H6 | 1.8° | 0.0° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C20 | C19 | N4 | C9 | 179.7° | 180.0° |
| C20 | C19 | N4 | C23 | 0.4° | 0.1° |
| C19 | C20 | C21 | H19 | 179.8° | 180.0° |
| C21 | C20 | C19 | N4 | 0.3° | 0.1° |
| C20 | C21 | C22 | H19 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C20 | C21 | C22 | CL2 | 177.8° | 180.0° |
| C10 | C9 | N4 | C19 | 1.5° | 0.0° |
| C10 | C9 | N4 | N1 | 174.0° | 179.8° |
| C10 | C9 | N4 | C23 | 177.7° | 180.0° |
| C10 | C9 | N1 | C8 | 31.4° | 173.4° |
| C10 | C9 | N1 | H8 | 148.6° | 6.6° |
| C19 | N4 | C9 | C23 | 179.2° | 179.9° |
| C19 | N4 | C9 | N1 | 175.5° | 179.8° |
| C19 | N4 | C23 | C22 | 1.2° | 0.1° |
| N4 | C19 | C20 | H18 | 179.7° | 179.9° |
| C19 | N4 | C23 | H20 | 178.8° | 180.0° |
| C21 | C22 | C23 | N4 | 1.4° | 0.0° |
| C21 | C22 | C23 | CL2 | 177.1° | 180.0° |
| C22 | C21 | C20 | H18 | 179.8° | 180.0° |
| C21 | C22 | C23 | H20 | 178.6° | 180.0° |
| C9 | N4 | C23 | C22 | 179.7° | 180.0° |
| N4 | C9 | N1 | C8 | 140.7° | 6.4° |
| N4 | C9 | N1 | H8 | 39.3° | 173.7° |
| C9 | N4 | C23 | H20 | 0.3° | 0.0° |
| N1 | C9 | N4 | C23 | 3.8° | 0.3° |
| C9 | N1 | C8 | H8 | 180.0° | 180.0° |
| C9 | N1 | C8 | C2 | 126.9° | 81.5° |
| C9 | N1 | C8 | C6 | 54.7° | 98.5° |
| N4 | C23 | C22 | H20 | 180.0° | 180.0° |
| N4 | C23 | C22 | CL2 | 178.5° | 180.0° |
| C23 | C22 | C21 | H19 | 179.3° | 180.0° |
| CL2 | C22 | C21 | H19 | 2.2° | 0.0° |
| CL2 | C22 | C23 | H20 | 1.5° | 0.0° |
| C1 | C2 | C8 | N1 | 0.6° | 0.0° |
| C1 | C2 | C8 | C3 | 178.1° | 179.7° |
| C1 | C2 | C8 | C6 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 178.8° | 179.7° |
| C1 | C2 | C3 | H10 | 1.2° | 0.4° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| N1 | C8 | C2 | C6 | 178.4° | 180.0° |
| N1 | C8 | C2 | C3 | 178.7° | 179.7° |
| N1 | C8 | C6 | C7 | 1.2° | 0.0° |
| N1 | C8 | C6 | C5 | 178.8° | 180.0° |
| C8 | C2 | C3 | C4 | 3.0° | 0.6° |
| C2 | C8 | C6 | C7 | 177.2° | 180.0° |
| C2 | C8 | C6 | C5 | 2.8° | 0.0° |
| C2 | C8 | N1 | H8 | 53.2° | 98.5° |
| C8 | C2 | C3 | H10 | 177.0° | 179.9° |
| C8 | C2 | C1 | H11 | 89.0° | 104.4° |
| C8 | C2 | C1 | H12 | 150.9° | 135.6° |
| C8 | C2 | C1 | H13 | 31.0° | 15.6° |
| C3 | C2 | C8 | C6 | 2.9° | 0.3° |
| C2 | C3 | C4 | H10 | 180.0° | 179.3° |
| C2 | C3 | C4 | C5 | 3.1° | 0.6° |
| C2 | C3 | C4 | H1 | 176.9° | 179.7° |
| C3 | C2 | C1 | H11 | 89.0° | 75.3° |
| C3 | C2 | C1 | H12 | 31.0° | 44.7° |
| C3 | C2 | C1 | H13 | 151.0° | 164.7° |
| C8 | C6 | C7 | C5 | 180.0° | 180.0° |
| C8 | C6 | C5 | C4 | 2.8° | 0.0° |
| C8 | C6 | C5 | H2 | 177.2° | 180.0° |
| C8 | C6 | C7 | H3 | 90.0° | 89.9° |
| C8 | C6 | C7 | H4 | 150.0° | 30.0° |
| C8 | C6 | C7 | H5 | 30.0° | 150.0° |
| C6 | C8 | N1 | H8 | 125.3° | 81.6° |
| C3 | C4 | C5 | C6 | 3.0° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 177.0° | 179.7° |
| C7 | C6 | C5 | C4 | 177.3° | 180.0° |
| C7 | C6 | C5 | H2 | 2.8° | 0.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 177.0° | 179.9° |
| C5 | C6 | C7 | H3 | 90.0° | 90.0° |
| C5 | C6 | C7 | H4 | 30.0° | 150.0° |
| C5 | C6 | C7 | H5 | 150.0° | 30.0° |
| C5 | C4 | C3 | H10 | 176.9° | 179.9° |
| H1 | C4 | C5 | H2 | 3.0° | 0.0° |
| H1 | C4 | C3 | H10 | 3.1° | 0.3° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H6 | C12 | C13 | H7 | 0.5° | 0.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C16 | H15 | CL1 | 118.3° | 120.0° |
| H18 | C20 | C21 | H19 | 0.2° | 0.0° |
