A1JIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.32Å | Aromatic |
| N3 | C8 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.43Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.36Å | |
| C12 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | O1 | doub | 1.22Å | 1.22Å | |
| C15 | N4 | sing | 1.35Å | 1.37Å | |
| N4 | C16 | sing | 1.38Å | 1.36Å | |
| C6 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C16 | sing | 1.36Å | 1.33Å | Aromatic |
| C8 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 116.1° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C1 | C2 | H5 | 107.8° | 109.5° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C2 | C3 | C18 | 121.1° | 120.0° |
| C3 | C2 | H5 | 107.8° | 109.4° |
| C3 | C2 | H4 | 107.8° | 109.4° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C4 | C3 | C18 | 118.0° | 120.0° |
| C3 | C4 | H6 | 119.5° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | H7 | 119.8° | 120.0° |
| C5 | C4 | H6 | 119.4° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C5 | C6 | C17 | 118.8° | 120.0° |
| C6 | C5 | H7 | 119.7° | 120.0° |
| C6 | C7 | N1 | 112.7° | 109.5° |
| C7 | C6 | C17 | 120.5° | 120.0° |
| C6 | C7 | H9 | 108.6° | 109.5° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C7 | N1 | N2 | 121.8° | 126.7° |
| C7 | N1 | C16 | 129.4° | 126.6° |
| N1 | C7 | H9 | 108.7° | 109.4° |
| N1 | C7 | H8 | 108.7° | 109.4° |
| N1 | N2 | N3 | 108.0° | 108.9° |
| N2 | N1 | C16 | 108.9° | 106.7° |
| N2 | N3 | C8 | 109.1° | 109.9° |
| N3 | C8 | C9 | 133.8° | 132.7° |
| N3 | C8 | C16 | 106.0° | 108.3° |
| C8 | C9 | C10 | 123.2° | 121.7° |
| C9 | C8 | C16 | 120.2° | 119.0° |
| C8 | C9 | C14 | 117.1° | 118.4° |
| C9 | C10 | C11 | 120.1° | 119.6° |
| C10 | C9 | C14 | 119.7° | 119.9° |
| C9 | C10 | H10 | 120.0° | 120.2° |
| C10 | C11 | C12 | 119.0° | 120.7° |
| C11 | C10 | H10 | 120.0° | 120.2° |
| C10 | C11 | H11 | 120.5° | 119.7° |
| C11 | C12 | F1 | 118.1° | 119.7° |
| C11 | C12 | C13 | 123.5° | 120.6° |
| C12 | C11 | H11 | 120.5° | 119.7° |
| F1 | C12 | C13 | 118.4° | 119.7° |
| C12 | C13 | C14 | 118.9° | 119.6° |
| C12 | C13 | H12 | 120.6° | 120.2° |
| C13 | C14 | C15 | 121.1° | 121.6° |
| C13 | C14 | C9 | 118.9° | 119.7° |
| C14 | C13 | H12 | 120.6° | 120.2° |
| C14 | C15 | O1 | 123.3° | 120.0° |
| C14 | C15 | N4 | 118.5° | 120.0° |
| C15 | C14 | C9 | 120.0° | 118.7° |
| O1 | C15 | N4 | 118.2° | 119.9° |
| C15 | N4 | C16 | 121.2° | 122.3° |
| C15 | N4 | H13 | 119.4° | 118.9° |
| N4 | C16 | N1 | 129.1° | 132.3° |
| N4 | C16 | C8 | 122.9° | 121.5° |
| C16 | N4 | H13 | 119.4° | 118.8° |
| C6 | C17 | C18 | 120.5° | 120.0° |
| C6 | C17 | H14 | 119.8° | 120.0° |
| C17 | C18 | C3 | 121.1° | 120.0° |
| C17 | C18 | H15 | 119.5° | 120.0° |
| C18 | C17 | H14 | 119.8° | 120.0° |
| C3 | C18 | H15 | 119.5° | 120.0° |
| N1 | C16 | C8 | 108.0° | 106.2° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.4° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H5 | 121.0° | 120.0° |
| C1 | C2 | C3 | H4 | 121.0° | 120.0° |
| C1 | C2 | C3 | C4 | 111.1° | 90.0° |
| C1 | C2 | C3 | C18 | 69.6° | 90.3° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| C1 | C2 | H5 | H4 | 117.0° | 120.0° |
| C2 | C3 | C4 | C18 | 179.4° | 179.7° |
| C2 | C3 | C4 | C5 | 179.8° | 179.7° |
| C2 | C3 | C18 | C17 | 179.6° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | C18 | H15 | 0.4° | 0.3° |
| C3 | C2 | H5 | H4 | 117.0° | 119.9° |
| C2 | C3 | C4 | H6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C18 | C17 | 0.2° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C4 | C3 | C18 | H15 | 179.8° | 180.0° |
| C4 | C3 | C2 | H5 | 9.9° | 150.0° |
| C4 | C3 | C2 | H4 | 127.9° | 30.1° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 178.8° | 180.0° |
| C4 | C5 | C6 | C17 | 0.6° | 0.0° |
| C5 | C4 | C3 | C18 | 0.4° | 0.0° |
| C5 | C6 | C7 | C17 | 178.1° | 180.0° |
| C5 | C6 | C7 | N1 | 95.4° | 90.0° |
| C5 | C6 | C17 | C18 | 0.9° | 0.0° |
| C5 | C6 | C17 | H14 | 179.1° | 180.0° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H9 | 25.1° | 30.0° |
| C5 | C6 | C7 | H8 | 144.2° | 150.0° |
| C6 | C7 | N1 | H9 | 120.5° | 120.0° |
| C6 | C7 | N1 | H8 | 120.5° | 120.0° |
| C6 | C7 | N1 | N2 | 13.1° | 90.0° |
| C7 | C6 | C17 | C18 | 179.0° | 180.0° |
| C6 | C7 | N1 | C16 | 167.7° | 90.0° |
| C7 | C6 | C5 | H7 | 1.3° | 0.0° |
| C7 | C6 | C17 | H14 | 1.0° | 0.0° |
| C6 | C7 | H9 | H8 | 118.5° | 120.1° |
| C7 | N1 | N2 | C16 | 179.4° | 180.0° |
| C7 | N1 | N2 | N3 | 179.8° | 180.0° |
| C7 | N1 | C16 | N4 | 0.3° | 0.6° |
| N1 | C7 | C6 | C17 | 86.6° | 90.0° |
| C7 | N1 | C16 | C8 | 179.9° | 180.0° |
| N1 | C7 | H9 | H8 | 118.6° | 119.9° |
| N1 | N2 | N3 | C8 | 0.1° | 0.0° |
| N2 | N1 | C16 | N4 | 179.7° | 179.4° |
| N2 | N1 | C16 | C8 | 0.6° | 0.0° |
| N2 | N1 | C7 | H9 | 133.5° | 30.0° |
| N2 | N1 | C7 | H8 | 107.4° | 149.9° |
| N2 | N3 | C8 | C9 | 179.6° | 180.0° |
| N3 | N2 | N1 | C16 | 0.4° | 0.0° |
| N2 | N3 | C8 | C16 | 0.3° | 0.0° |
| N3 | C8 | C9 | C16 | 179.8° | 180.0° |
| N3 | C8 | C9 | C10 | 0.2° | 0.0° |
| N3 | C8 | C16 | N4 | 179.7° | 179.5° |
| N3 | C8 | C16 | N1 | 0.5° | 0.0° |
| N3 | C8 | C9 | C14 | 178.9° | 179.8° |
| C8 | C9 | C10 | C14 | 178.7° | 179.8° |
| C8 | C9 | C10 | C11 | 179.1° | 179.9° |
| C8 | C9 | C14 | C13 | 177.9° | 179.9° |
| C8 | C9 | C14 | C15 | 1.5° | 0.1° |
| C9 | C8 | C16 | N4 | 0.4° | 0.5° |
| C9 | C8 | C16 | N1 | 179.3° | 180.0° |
| C8 | C9 | C10 | H10 | 0.9° | 0.2° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 1.5° | 0.0° |
| C10 | C9 | C14 | C13 | 0.9° | 0.3° |
| C10 | C9 | C14 | C15 | 179.7° | 179.7° |
| C10 | C9 | C8 | C16 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 178.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | F1 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 1.5° | 0.3° |
| C11 | C10 | C9 | C14 | 0.4° | 0.3° |
| C11 | C12 | F1 | C13 | 179.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C11 | C12 | C13 | H12 | 179.9° | 179.8° |
| C12 | C11 | C10 | H10 | 178.5° | 179.7° |
| F1 | C12 | C13 | C14 | 179.1° | 180.0° |
| F1 | C12 | C13 | H12 | 0.9° | 0.0° |
| F1 | C12 | C11 | H11 | 0.4° | 0.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.6° | 180.0° |
| C12 | C13 | C14 | C9 | 1.0° | 0.0° |
| C13 | C12 | C11 | H11 | 178.5° | 179.7° |
| C13 | C14 | C15 | C9 | 179.3° | 180.0° |
| C13 | C14 | C15 | O1 | 1.3° | 0.0° |
| C13 | C14 | C15 | N4 | 178.5° | 180.0° |
| C14 | C15 | O1 | N4 | 179.8° | 180.0° |
| C14 | C15 | N4 | C16 | 0.1° | 0.3° |
| C14 | C15 | N4 | H13 | 179.9° | 179.7° |
| C15 | C14 | C13 | H12 | 0.4° | 0.0° |
| O1 | C15 | N4 | C16 | 179.8° | 179.7° |
| O1 | C15 | C14 | C9 | 179.3° | 180.0° |
| O1 | C15 | N4 | H13 | 0.2° | 0.3° |
| C15 | N4 | C16 | H13 | 180.0° | 179.4° |
| C15 | N4 | C16 | N1 | 180.0° | 179.9° |
| C15 | N4 | C16 | C8 | 0.3° | 0.6° |
| N4 | C15 | C14 | C9 | 0.8° | 0.0° |
| N4 | C16 | N1 | C8 | 179.7° | 179.4° |
| C6 | C17 | C18 | H14 | 180.0° | 180.0° |
| C6 | C17 | C18 | C3 | 0.5° | 0.0° |
| C17 | C6 | C5 | H7 | 179.4° | 180.0° |
| C6 | C17 | C18 | H15 | 179.5° | 179.9° |
| C17 | C6 | C7 | H9 | 153.0° | 150.0° |
| C17 | C6 | C7 | H8 | 33.9° | 30.0° |
| C17 | C18 | C3 | H15 | 180.0° | 180.0° |
| C3 | C18 | C17 | H14 | 179.5° | 180.0° |
| C18 | C3 | C2 | H5 | 169.5° | 29.7° |
| C18 | C3 | C2 | H4 | 51.4° | 149.7° |
| C18 | C3 | C4 | H6 | 179.6° | 180.0° |
| N1 | C16 | N4 | H13 | 0.0° | 0.7° |
| C16 | N1 | C7 | H9 | 47.2° | 150.0° |
| C16 | N1 | C7 | H8 | 71.9° | 30.1° |
| C16 | C8 | C9 | C14 | 1.3° | 0.2° |
| C8 | C16 | N4 | H13 | 179.7° | 180.0° |
| C9 | C14 | C13 | H12 | 179.0° | 180.0° |
| C14 | C9 | C10 | H10 | 179.6° | 180.0° |
| H7 | C5 | C4 | H6 | 0.0° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 119.9° |
| H2 | C1 | C2 | H5 | 59.0° | 60.0° |
| H2 | C1 | C2 | H4 | 59.0° | 60.0° |
| H3 | C1 | C2 | H5 | 61.0° | 180.0° |
| H3 | C1 | C2 | H4 | 179.0° | 60.0° |
| H1 | C1 | C2 | H5 | 179.1° | 59.9° |
| H1 | C1 | C2 | H4 | 61.0° | 180.0° |
| H15 | C18 | C17 | H14 | 0.5° | 0.1° |
| H10 | C10 | C11 | H11 | 1.5° | 0.3° |
