A1I0S
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 | 1.42Å | |
| C14 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.35Å | |
| C18 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| N3 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| N3 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | 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 | 1.36Å | |
| N4 | C23 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C8 | sing | 1.40Å | 1.43Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| 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 |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | 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 | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | 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 | O1 | 121.1° | 119.9° |
| C16 | C15 | N2 | 113.6° | 120.0° |
| C15 | C16 | H14 | 106.7° | 109.4° |
| C15 | C16 | H15 | 106.7° | 109.4° |
| C15 | C16 | CL1 | 120.3° | 109.5° |
| O1 | C15 | N2 | 125.3° | 120.0° |
| C15 | N2 | C14 | 130.5° | 120.0° |
| C15 | N2 | H9 | 114.8° | 120.0° |
| N2 | C14 | C17 | 125.4° | 119.9° |
| N2 | C14 | C13 | 115.6° | 120.0° |
| C14 | N2 | H9 | 114.7° | 120.0° |
| C17 | C14 | C13 | 119.0° | 120.1° |
| C14 | C17 | C18 | 118.8° | 120.1° |
| C14 | C17 | H17 | 120.6° | 120.0° |
| C14 | C13 | C12 | 120.7° | 120.2° |
| C14 | C13 | H7 | 119.6° | 119.9° |
| C17 | C18 | F1 | 118.7° | 120.1° |
| C17 | C18 | C11 | 123.2° | 119.9° |
| C18 | C17 | H17 | 120.6° | 119.9° |
| C13 | C12 | C11 | 121.3° | 119.9° |
| C13 | C12 | H6 | 119.3° | 120.0° |
| C12 | C13 | H7 | 119.7° | 119.9° |
| F1 | C18 | C11 | 118.0° | 120.1° |
| C18 | C11 | C12 | 116.9° | 119.9° |
| C18 | C11 | C10 | 123.9° | 120.1° |
| C12 | C11 | C10 | 119.2° | 120.1° |
| C11 | C12 | H6 | 119.3° | 120.1° |
| C11 | C10 | N3 | 121.3° | 126.0° |
| C11 | C10 | C9 | 128.7° | 125.9° |
| C10 | N3 | C19 | 106.4° | 109.3° |
| N3 | C10 | C9 | 109.9° | 108.1° |
| N3 | C19 | C20 | 130.6° | 131.9° |
| N3 | C19 | N4 | 111.1° | 108.6° |
| C10 | C9 | N4 | 106.0° | 106.8° |
| C10 | C9 | N1 | 126.4° | 126.7° |
| C19 | C20 | C21 | 119.2° | 119.4° |
| C20 | C19 | N4 | 118.3° | 119.5° |
| C19 | C20 | H18 | 120.4° | 120.3° |
| C20 | C21 | C22 | 120.6° | 119.8° |
| C21 | C20 | H18 | 120.4° | 120.3° |
| C20 | C21 | H19 | 119.7° | 120.1° |
| C19 | N4 | C9 | 106.5° | 107.3° |
| C19 | N4 | C23 | 122.8° | 120.3° |
| C21 | C22 | C23 | 120.7° | 120.4° |
| C22 | C21 | H19 | 119.7° | 120.2° |
| C21 | C22 | H20 | 119.6° | 119.8° |
| N4 | C9 | N1 | 127.6° | 126.6° |
| C9 | N4 | C23 | 130.7° | 132.3° |
| C9 | N1 | C8 | 128.6° | 120.0° |
| C9 | N1 | H8 | 115.7° | 119.9° |
| N4 | C23 | C22 | 118.4° | 120.6° |
| N4 | C23 | H21 | 120.8° | 119.7° |
| N1 | C8 | C6 | 120.3° | 120.1° |
| N1 | C8 | C2 | 118.1° | 120.1° |
| C8 | N1 | H8 | 115.7° | 120.0° |
| C7 | C6 | C8 | 122.1° | 120.1° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.4° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C23 | C22 | H20 | 119.6° | 119.8° |
| C22 | C23 | H21 | 120.8° | 119.7° |
| C6 | C8 | C2 | 121.6° | 119.8° |
| C8 | C6 | C5 | 117.4° | 119.9° |
| C8 | C2 | C1 | 121.9° | 120.0° |
| C8 | C2 | C3 | 118.2° | 119.9° |
| C6 | C5 | C4 | 121.6° | 120.0° |
| C6 | C5 | H2 | 119.2° | 119.9° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | H10 | 119.4° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.2° |
| C5 | C4 | H1 | 120.0° | 119.9° |
| C4 | C5 | H2 | 119.2° | 120.0° |
| C3 | C4 | H1 | 120.0° | 119.9° |
| C4 | C3 | H10 | 119.4° | 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 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | CL1 | 106.7° | 109.5° |
| H15 | C16 | CL1 | 106.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | O1 | N2 | 178.5° | 180.0° |
| C16 | C15 | N2 | C14 | 170.1° | 178.3° |
| C16 | C15 | N2 | H9 | 9.9° | 1.7° |
| C15 | C16 | H14 | H15 | 115.1° | 119.9° |
| C15 | C16 | H14 | CL1 | 129.8° | 120.0° |
| C15 | C16 | H15 | CL1 | 129.8° | 120.0° |
| O1 | C15 | N2 | C14 | 8.6° | 1.7° |
| O1 | C15 | N2 | H9 | 171.4° | 178.3° |
| O1 | C15 | C16 | H14 | 38.0° | 120.0° |
| O1 | C15 | C16 | H15 | 154.9° | 120.0° |
| O1 | C15 | C16 | CL1 | 83.5° | 0.0° |
| C15 | N2 | C14 | H9 | 180.0° | 180.0° |
| C15 | N2 | C14 | C17 | 6.8° | 146.5° |
| C15 | N2 | C14 | C13 | 176.2° | 33.8° |
| N2 | C15 | C16 | H14 | 143.3° | 60.0° |
| N2 | C15 | C16 | H15 | 26.4° | 60.0° |
| N2 | C15 | C16 | CL1 | 95.2° | 180.0° |
| N2 | C14 | C17 | C13 | 176.9° | 179.8° |
| N2 | C14 | C17 | C18 | 179.7° | 179.8° |
| N2 | C14 | C13 | C12 | 179.8° | 179.7° |
| N2 | C14 | C13 | H7 | 0.2° | 0.3° |
| N2 | C14 | C17 | H17 | 0.3° | 0.3° |
| C14 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C14 | C13 | C12 | 2.7° | 0.0° |
| C14 | C17 | C18 | F1 | 178.1° | 180.0° |
| C14 | C17 | C18 | C11 | 1.4° | 0.0° |
| C17 | C14 | C13 | H7 | 177.3° | 180.0° |
| C17 | C14 | N2 | H9 | 173.2° | 33.5° |
| C13 | C14 | C17 | C18 | 2.9° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.0° |
| C14 | C13 | C12 | H6 | 179.1° | 180.0° |
| C13 | C14 | N2 | H9 | 3.8° | 146.3° |
| C13 | C14 | C17 | H17 | 177.1° | 180.0° |
| C17 | C18 | F1 | C11 | 176.9° | 180.0° |
| C17 | C18 | C11 | C12 | 0.4° | 0.0° |
| C17 | C18 | C11 | C10 | 179.2° | 180.0° |
| C13 | C12 | C11 | C18 | 0.7° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.5° | 180.0° |
| F1 | C18 | C11 | C12 | 176.4° | 180.0° |
| F1 | C18 | C11 | C10 | 2.5° | 0.0° |
| F1 | C18 | C17 | H17 | 1.9° | 0.0° |
| C18 | C11 | C12 | C10 | 178.9° | 179.9° |
| C18 | C11 | C10 | N3 | 40.2° | 34.0° |
| C18 | C11 | C10 | C9 | 140.8° | 146.0° |
| C18 | C11 | C12 | H6 | 179.3° | 180.0° |
| C11 | C18 | C17 | H17 | 178.6° | 180.0° |
| C12 | C11 | C10 | N3 | 138.6° | 146.1° |
| C12 | C11 | C10 | C9 | 40.4° | 33.9° |
| C11 | C12 | C13 | H7 | 179.1° | 180.0° |
| C11 | C10 | N3 | C9 | 179.1° | 180.0° |
| C11 | C10 | N3 | C19 | 179.8° | 180.0° |
| C11 | C10 | C9 | N4 | 179.7° | 180.0° |
| C11 | C10 | C9 | N1 | 2.1° | 0.3° |
| C10 | C11 | C12 | H6 | 0.4° | 0.1° |
| C10 | N3 | C19 | C20 | 179.8° | 179.9° |
| C10 | N3 | C19 | N4 | 0.5° | 0.0° |
| N3 | C10 | C9 | N4 | 0.7° | 0.0° |
| N3 | C10 | C9 | N1 | 178.8° | 179.7° |
| C19 | N3 | C10 | C9 | 0.7° | 0.0° |
| N3 | C19 | C20 | N4 | 179.7° | 179.9° |
| N3 | C19 | C20 | C21 | 180.0° | 180.0° |
| N3 | C19 | N4 | C9 | 0.1° | 0.0° |
| N3 | C19 | N4 | C23 | 180.0° | 180.0° |
| N3 | C19 | C20 | H18 | 0.0° | 0.1° |
| C10 | C9 | N4 | C19 | 0.4° | 0.0° |
| C10 | C9 | N4 | N1 | 178.1° | 179.7° |
| C10 | C9 | N4 | C23 | 179.5° | 180.0° |
| C10 | C9 | N1 | C8 | 49.9° | 173.3° |
| C10 | C9 | N1 | H8 | 130.1° | 6.7° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C19 | N4 | C9 | 179.9° | 180.0° |
| C20 | C19 | N4 | C23 | 0.2° | 0.0° |
| C19 | C20 | C21 | H19 | 179.8° | 180.0° |
| C21 | C20 | C19 | N4 | 0.3° | 0.0° |
| C20 | C21 | C22 | H19 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C20 | C21 | C22 | H20 | 179.9° | 180.0° |
| C19 | N4 | C9 | C23 | 179.9° | 180.0° |
| C19 | N4 | C9 | N1 | 178.5° | 179.7° |
| C19 | N4 | C23 | C22 | 0.1° | 0.0° |
| N4 | C19 | C20 | H18 | 179.7° | 180.0° |
| C19 | N4 | C23 | H21 | 179.9° | 180.0° |
| C21 | C22 | C23 | N4 | 0.0° | 0.0° |
| C21 | C22 | C23 | H20 | 180.0° | 179.9° |
| C22 | C21 | C20 | H18 | 179.7° | 180.0° |
| C21 | C22 | C23 | H21 | 180.0° | 179.9° |
| N4 | C9 | N1 | C8 | 127.8° | 6.3° |
| C9 | N4 | C23 | C22 | 179.9° | 180.0° |
| N4 | C9 | N1 | H8 | 52.2° | 173.6° |
| C9 | N4 | C23 | H21 | 0.0° | 0.1° |
| N1 | C9 | N4 | C23 | 1.4° | 0.2° |
| C9 | N1 | C8 | H8 | 180.0° | 179.9° |
| C9 | N1 | C8 | C6 | 138.7° | 98.4° |
| C9 | N1 | C8 | C2 | 40.7° | 81.5° |
| N4 | C23 | C22 | H21 | 180.0° | 180.0° |
| N4 | C23 | C22 | H20 | 180.0° | 180.0° |
| N1 | C8 | C6 | C7 | 0.7° | 0.0° |
| N1 | C8 | C6 | C2 | 179.3° | 180.0° |
| N1 | C8 | C6 | C5 | 179.8° | 180.0° |
| N1 | C8 | C2 | C1 | 1.6° | 0.0° |
| N1 | C8 | C2 | C3 | 179.5° | 179.8° |
| C7 | C6 | C8 | C5 | 179.5° | 180.0° |
| C7 | C6 | C8 | C2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C5 | H2 | 0.1° | 0.0° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H5 | 120.0° | 120.1° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C23 | C22 | C21 | H19 | 179.9° | 180.0° |
| C6 | C8 | C2 | C1 | 179.1° | 180.0° |
| C6 | C8 | C2 | C3 | 0.1° | 0.2° |
| C8 | C6 | C5 | C4 | 0.3° | 0.0° |
| C8 | C6 | C5 | H2 | 179.7° | 180.0° |
| C8 | C6 | C7 | H3 | 90.2° | 89.9° |
| C8 | C6 | C7 | H4 | 149.8° | 30.0° |
| C8 | C6 | C7 | H5 | 29.8° | 150.0° |
| C6 | C8 | N1 | H8 | 41.4° | 81.5° |
| C2 | C8 | C6 | C5 | 0.4° | 0.0° |
| C8 | C2 | C1 | C3 | 179.0° | 179.8° |
| C8 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C8 | N1 | H8 | 139.3° | 98.5° |
| C8 | C2 | C3 | H10 | 179.7° | 179.8° |
| C8 | C2 | C1 | H11 | 89.4° | 104.4° |
| C8 | C2 | C1 | H12 | 150.5° | 135.6° |
| C8 | C2 | C1 | H13 | 30.5° | 15.6° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H3 | 90.3° | 90.1° |
| C5 | C6 | C7 | H4 | 29.8° | 150.0° |
| C5 | C6 | C7 | H5 | 149.7° | 30.0° |
| C1 | C2 | C3 | C4 | 178.6° | 179.7° |
| C1 | C2 | C3 | H10 | 1.4° | 0.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C2 | C3 | C4 | H10 | 180.0° | 179.8° |
| C2 | C3 | C4 | H1 | 179.5° | 179.8° |
| C3 | C2 | C1 | H11 | 89.5° | 75.4° |
| C3 | C2 | C1 | H12 | 30.5° | 44.6° |
| C3 | C2 | C1 | H13 | 150.5° | 164.6° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | H10 | 179.5° | 179.8° |
| C3 | C4 | C5 | H2 | 179.9° | 179.7° |
| H1 | C4 | C5 | H2 | 0.1° | 0.0° |
| H1 | C4 | C3 | H10 | 0.5° | 0.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H6 | C12 | C13 | H7 | 0.9° | 0.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C16 | H15 | CL1 | 115.1° | 120.0° |
| H18 | C20 | C21 | H19 | 0.2° | 0.1° |
| H19 | C21 | C22 | H20 | 0.1° | 0.1° |
| H20 | C22 | C23 | H21 | 0.0° | 0.0° |
