A1L8O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.44Å | |
| N1 | C9 | sing | 1.35Å | 1.44Å | |
| O2 | C9 | doub | 1.21Å | 1.18Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | doub | 1.33Å | 1.46Å | Aromatic |
| C16 | C13 | sing | 1.44Å | 1.64Å | Aromatic |
| N3 | C11 | sing | 1.34Å | 1.38Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| C15 | S1 | sing | 1.76Å | 1.59Å | Aromatic |
| C11 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.51Å | |
| C13 | C14 | doub | 1.35Å | 1.46Å | Aromatic |
| C12 | O1 | sing | 1.34Å | 1.34Å | Aromatic |
| S1 | C14 | sing | 1.70Å | 1.59Å | Aromatic |
| N2 | O1 | sing | 1.21Å | 1.32Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.0° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | H16 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C7 | C8 | C3 | 120.1° | 120.0° |
| C8 | C7 | H16 | 120.1° | 120.0° |
| C7 | C8 | H17 | 119.9° | 120.0° |
| C4 | C3 | C8 | 120.5° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | H3 | 120.3° | 120.0° |
| C8 | C3 | C2 | 119.4° | 120.0° |
| C3 | C8 | H17 | 120.0° | 120.0° |
| C3 | C2 | C1 | 109.0° | 109.5° |
| C3 | C2 | N1 | 108.3° | 109.4° |
| C3 | C2 | H2 | 109.9° | 109.5° |
| C1 | C2 | N1 | 108.9° | 109.5° |
| C1 | C2 | H2 | 109.7° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | N1 | C9 | 118.2° | 120.0° |
| C2 | N1 | H1 | 120.9° | 120.0° |
| N1 | C2 | H2 | 110.9° | 109.5° |
| N1 | C9 | O2 | 119.2° | 120.0° |
| N1 | C9 | C10 | 120.2° | 120.0° |
| C9 | N1 | H1 | 120.9° | 120.0° |
| O2 | C9 | C10 | 120.5° | 120.0° |
| C9 | C10 | C11 | 107.3° | 109.5° |
| C9 | C10 | H9 | 110.0° | 109.5° |
| C9 | C10 | H10 | 110.0° | 109.5° |
| C17 | C16 | C15 | 127.0° | 123.5° |
| C17 | C16 | C13 | 124.7° | 123.5° |
| C16 | C17 | H13 | 109.5° | 109.4° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C16 | C17 | H15 | 109.5° | 109.4° |
| C10 | C11 | N3 | 124.2° | 126.2° |
| C10 | C11 | N2 | 126.3° | 126.1° |
| C11 | C10 | H9 | 110.0° | 109.5° |
| C11 | C10 | H10 | 110.0° | 109.5° |
| C15 | C16 | C13 | 108.3° | 113.0° |
| C16 | C15 | S1 | 107.0° | 110.4° |
| C16 | C15 | H12 | 126.5° | 124.8° |
| C16 | C13 | C12 | 123.0° | 123.4° |
| C16 | C13 | C14 | 109.6° | 113.3° |
| C11 | N3 | C12 | 103.8° | 105.5° |
| N3 | C11 | N2 | 109.6° | 107.7° |
| N3 | C12 | C13 | 123.4° | 126.7° |
| N3 | C12 | O1 | 110.3° | 106.6° |
| C15 | S1 | C14 | 108.8° | 92.3° |
| S1 | C15 | H12 | 126.5° | 124.9° |
| C11 | N2 | O1 | 108.9° | 110.5° |
| C12 | C13 | C14 | 127.4° | 123.3° |
| C13 | C12 | O1 | 126.3° | 126.7° |
| C13 | C14 | S1 | 106.3° | 111.0° |
| C13 | C14 | H11 | 126.8° | 124.5° |
| C12 | O1 | N2 | 107.5° | 109.7° |
| S1 | C14 | H11 | 126.9° | 124.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H15 | 109.4° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.4° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H3 | 179.8° | 179.8° |
| C5 | C6 | C7 | H16 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.1° |
| C6 | C7 | C8 | H16 | 180.0° | 179.6° |
| C6 | C7 | C8 | C3 | 0.1° | 0.6° |
| C7 | C6 | C5 | H4 | 179.9° | 180.0° |
| C6 | C7 | C8 | H17 | 179.9° | 179.9° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | C8 | 0.2° | 0.2° |
| C5 | C4 | C3 | C2 | 179.9° | 179.7° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C7 | C8 | C3 | C4 | 0.1° | 0.5° |
| C7 | C8 | C3 | H17 | 180.0° | 179.5° |
| C7 | C8 | C3 | C2 | 179.8° | 179.5° |
| C8 | C7 | C6 | H5 | 179.9° | 179.7° |
| C4 | C3 | C8 | C2 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 78.4° | 100.0° |
| C4 | C3 | C2 | N1 | 163.2° | 140.0° |
| C4 | C3 | C2 | H2 | 41.9° | 20.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C3 | C8 | H17 | 179.9° | 180.0° |
| C8 | C3 | C2 | C1 | 101.3° | 79.9° |
| C8 | C3 | C2 | N1 | 17.1° | 40.0° |
| C8 | C3 | C2 | H2 | 138.4° | 160.1° |
| C8 | C3 | C4 | H3 | 179.8° | 180.0° |
| C3 | C8 | C7 | H16 | 179.9° | 179.8° |
| C3 | C2 | C1 | N1 | 118.0° | 120.0° |
| C3 | C2 | C1 | H2 | 120.4° | 120.0° |
| C3 | C2 | N1 | H2 | 120.7° | 120.0° |
| C3 | C2 | N1 | C9 | 87.0° | 155.0° |
| C3 | C2 | N1 | H1 | 93.0° | 24.7° |
| C2 | C3 | C4 | H3 | 0.1° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 60.0° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 180.0° |
| C2 | C3 | C8 | H17 | 0.2° | 0.0° |
| C1 | C2 | N1 | H2 | 120.9° | 120.0° |
| C1 | C2 | N1 | C9 | 154.5° | 85.0° |
| C1 | C2 | N1 | H1 | 25.5° | 95.2° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | N1 | C9 | H1 | 180.0° | 179.8° |
| C2 | N1 | C9 | O2 | 0.1° | 0.2° |
| C2 | N1 | C9 | C10 | 179.8° | 179.7° |
| N1 | C2 | C1 | H6 | 61.9° | 60.0° |
| N1 | C2 | C1 | H7 | 58.1° | 180.0° |
| N1 | C2 | C1 | H8 | 178.0° | 60.1° |
| N1 | C9 | O2 | C10 | 179.9° | 180.0° |
| N1 | C9 | C10 | C11 | 171.1° | 180.0° |
| C9 | N1 | C2 | H2 | 33.6° | 35.0° |
| N1 | C9 | C10 | H9 | 51.4° | 60.0° |
| N1 | C9 | C10 | H10 | 69.3° | 60.0° |
| O2 | C9 | C10 | C11 | 9.1° | 0.0° |
| O2 | C9 | N1 | H1 | 179.9° | 180.0° |
| O2 | C9 | C10 | H9 | 128.7° | 120.0° |
| O2 | C9 | C10 | H10 | 110.6° | 120.0° |
| C9 | C10 | C11 | H9 | 119.7° | 120.0° |
| C9 | C10 | C11 | H10 | 119.6° | 120.0° |
| C9 | C10 | C11 | N3 | 77.9° | 90.0° |
| C9 | C10 | C11 | N2 | 101.4° | 90.0° |
| C10 | C9 | N1 | H1 | 0.2° | 0.1° |
| C9 | C10 | H9 | H10 | 121.0° | 120.0° |
| C17 | C16 | C15 | C13 | 179.8° | 180.0° |
| C17 | C16 | C15 | S1 | 179.7° | 180.0° |
| C17 | C16 | C13 | C12 | 0.3° | 0.1° |
| C17 | C16 | C13 | C14 | 179.6° | 179.8° |
| C17 | C16 | C15 | H12 | 0.3° | 0.0° |
| C16 | C17 | H13 | H14 | 120.0° | 119.9° |
| C16 | C17 | H13 | H15 | 120.0° | 119.9° |
| C16 | C17 | H14 | H15 | 120.0° | 120.0° |
| C10 | C11 | N3 | N2 | 179.4° | 180.0° |
| C10 | C11 | N3 | C12 | 179.8° | 180.0° |
| C10 | C11 | N2 | O1 | 179.5° | 180.0° |
| C11 | C10 | H9 | H10 | 121.0° | 120.0° |
| C16 | C15 | S1 | H12 | 180.0° | 180.0° |
| C15 | C16 | C13 | C12 | 179.5° | 179.9° |
| C15 | C16 | C13 | C14 | 0.2° | 0.2° |
| C16 | C15 | S1 | C14 | 0.1° | 0.1° |
| C15 | C16 | C17 | H13 | 90.1° | 90.0° |
| C15 | C16 | C17 | H14 | 149.9° | 150.1° |
| C15 | C16 | C17 | H15 | 29.9° | 30.0° |
| C16 | C13 | C12 | N3 | 64.1° | 179.7° |
| C13 | C16 | C15 | S1 | 0.0° | 0.1° |
| C16 | C13 | C12 | C14 | 179.1° | 179.7° |
| C16 | C13 | C12 | O1 | 114.7° | 0.3° |
| C16 | C13 | C14 | S1 | 0.2° | 0.2° |
| C16 | C13 | C14 | H11 | 179.8° | 179.9° |
| C13 | C16 | C15 | H12 | 180.0° | 179.9° |
| C13 | C16 | C17 | H13 | 90.1° | 90.1° |
| C13 | C16 | C17 | H14 | 29.9° | 29.9° |
| C13 | C16 | C17 | H15 | 149.9° | 149.9° |
| C11 | N3 | C12 | C13 | 179.5° | 180.0° |
| C11 | N3 | C12 | O1 | 0.5° | 0.0° |
| N3 | C11 | N2 | O1 | 0.1° | 0.0° |
| N3 | C11 | C10 | H9 | 41.8° | 150.0° |
| N3 | C11 | C10 | H10 | 162.4° | 30.0° |
| C12 | N3 | C11 | N2 | 0.4° | 0.0° |
| N3 | C12 | C13 | O1 | 178.8° | 180.0° |
| N3 | C12 | C13 | C14 | 115.0° | 0.0° |
| N3 | C12 | O1 | N2 | 0.5° | 0.0° |
| C15 | S1 | C14 | C13 | 0.2° | 0.2° |
| C15 | S1 | C14 | H11 | 179.8° | 179.9° |
| C11 | N2 | O1 | C12 | 0.2° | 0.0° |
| N2 | C11 | C10 | H9 | 138.9° | 30.1° |
| N2 | C11 | C10 | H10 | 18.3° | 150.1° |
| C12 | C13 | C14 | S1 | 179.5° | 180.0° |
| C13 | C12 | O1 | N2 | 179.4° | 180.0° |
| C12 | C13 | C14 | H11 | 0.6° | 0.1° |
| C14 | C13 | C12 | O1 | 66.2° | 180.0° |
| C13 | C14 | S1 | H11 | 180.0° | 179.9° |
| C14 | S1 | C15 | H12 | 179.9° | 179.9° |
| H1 | N1 | C2 | H2 | 146.4° | 144.8° |
| H2 | C2 | C1 | H6 | 59.6° | 180.0° |
| H2 | C2 | C1 | H7 | 179.6° | 60.0° |
| H2 | C2 | C1 | H8 | 60.4° | 60.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.3° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| H5 | C6 | C7 | H16 | 0.1° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H13 | C17 | H14 | H15 | 120.0° | 120.1° |
| H16 | C7 | C8 | H17 | 0.1° | 0.3° |
