A1L3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C12 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.44Å | Aromatic |
| C15 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C4 | O1 | sing | 1.35Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | O2 | sing | 1.43Å | 1.42Å | |
| C3 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| C6 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C10 | N1 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 121.1° | 120.5° |
| C13 | C14 | C15 | 118.1° | 119.7° |
| C14 | C13 | H8 | 119.4° | 119.7° |
| C13 | C14 | H9 | 120.9° | 120.2° |
| C13 | C12 | C5 | 122.1° | 120.7° |
| C13 | C12 | H6 | 119.0° | 119.6° |
| C12 | C13 | H8 | 119.5° | 119.8° |
| C14 | C15 | C16 | 134.5° | 134.4° |
| C14 | C15 | C4 | 119.3° | 120.1° |
| C15 | C14 | H9 | 121.0° | 120.2° |
| C17 | C16 | C15 | 124.7° | 126.9° |
| C17 | C16 | C3 | 128.9° | 126.9° |
| C16 | C17 | H24 | 109.5° | 109.5° |
| C16 | C17 | H25 | 109.4° | 109.4° |
| C16 | C17 | H26 | 109.5° | 109.4° |
| C12 | C5 | C4 | 115.6° | 119.8° |
| C12 | C5 | C6 | 121.0° | 120.1° |
| C5 | C12 | H6 | 118.9° | 119.7° |
| C16 | C15 | C4 | 106.2° | 105.5° |
| C15 | C16 | C3 | 106.4° | 106.2° |
| C15 | C4 | C5 | 123.8° | 119.3° |
| C15 | C4 | O1 | 109.5° | 107.3° |
| C16 | C3 | O1 | 111.2° | 110.2° |
| C16 | C3 | C2 | 132.1° | 124.9° |
| C4 | C5 | C6 | 123.3° | 120.1° |
| C5 | C4 | O1 | 126.8° | 133.5° |
| C5 | C6 | C7 | 111.5° | 109.5° |
| C5 | C6 | N1 | 112.3° | 109.5° |
| C5 | C6 | H15 | 105.5° | 109.5° |
| C4 | O1 | C3 | 106.8° | 110.9° |
| C6 | C7 | O2 | 112.0° | 109.5° |
| C7 | C6 | N1 | 115.0° | 109.4° |
| C7 | C6 | H15 | 105.6° | 109.5° |
| C6 | C7 | H16 | 108.8° | 109.5° |
| C6 | C7 | H17 | 108.8° | 109.4° |
| C7 | O2 | H7 | 109.5° | 114.0° |
| O2 | C7 | H16 | 108.9° | 109.5° |
| O2 | C7 | H17 | 108.9° | 109.5° |
| O1 | C3 | C2 | 116.8° | 124.9° |
| C3 | C2 | C1 | 113.1° | 109.4° |
| C3 | C2 | H10 | 108.5° | 109.5° |
| C3 | C2 | H11 | 108.6° | 109.5° |
| C6 | N1 | C10 | 114.0° | 111.0° |
| C6 | N1 | C8 | 114.0° | 111.0° |
| N1 | C6 | H15 | 106.1° | 109.5° |
| C1 | C2 | H10 | 108.6° | 109.5° |
| C1 | C2 | H11 | 108.6° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| N1 | C10 | C11 | 113.5° | 109.5° |
| C10 | N1 | C8 | 111.4° | 111.0° |
| N1 | C10 | H1 | 108.4° | 109.4° |
| N1 | C10 | H2 | 108.4° | 109.4° |
| C11 | C10 | H1 | 108.4° | 109.5° |
| C11 | C10 | H2 | 108.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| N1 | C8 | C9 | 113.5° | 109.5° |
| N1 | C8 | H19 | 108.5° | 109.5° |
| N1 | C8 | H20 | 108.5° | 109.5° |
| C9 | C8 | H19 | 108.4° | 109.4° |
| C9 | C8 | H20 | 108.5° | 109.5° |
| C8 | C9 | H21 | 109.5° | 109.5° |
| C8 | C9 | H22 | 109.5° | 109.5° |
| C8 | C9 | H23 | 109.4° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.4° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H16 | C7 | H17 | 109.4° | 109.5° |
| H19 | C8 | H20 | 109.5° | 109.4° |
| H21 | C9 | H22 | 109.5° | 109.5° |
| H21 | C9 | H23 | 109.5° | 109.5° |
| H22 | C9 | H23 | 109.5° | 109.5° |
| H24 | C17 | H25 | 109.5° | 109.5° |
| H24 | C17 | H26 | 109.5° | 109.5° |
| H25 | C17 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C5 | 0.2° | 0.0° |
| C13 | C14 | C15 | C16 | 180.0° | 179.9° |
| C13 | C14 | C15 | C4 | 0.1° | 0.3° |
| C14 | C13 | C12 | H6 | 179.8° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C5 | H6 | 180.0° | 179.8° |
| C13 | C12 | C5 | C4 | 0.3° | 0.2° |
| C13 | C12 | C5 | C6 | 179.6° | 179.7° |
| C12 | C13 | C14 | H9 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | C4 | 179.9° | 179.7° |
| C14 | C15 | C16 | C3 | 179.8° | 180.0° |
| C14 | C15 | C4 | C5 | 0.3° | 0.5° |
| C14 | C15 | C4 | O1 | 179.9° | 179.8° |
| C15 | C14 | C13 | H8 | 179.9° | 180.0° |
| C17 | C16 | C15 | C3 | 179.9° | 179.9° |
| C17 | C16 | C15 | C4 | 180.0° | 179.8° |
| C17 | C16 | C3 | O1 | 180.0° | 179.9° |
| C17 | C16 | C3 | C2 | 0.2° | 0.1° |
| C16 | C17 | H24 | H25 | 120.0° | 120.0° |
| C16 | C17 | H24 | H26 | 120.0° | 120.0° |
| C16 | C17 | H25 | H26 | 120.0° | 119.9° |
| C12 | C5 | C4 | C15 | 0.4° | 0.5° |
| C12 | C5 | C4 | C6 | 179.2° | 179.9° |
| C12 | C5 | C4 | O1 | 179.8° | 179.6° |
| C12 | C5 | C6 | C7 | 21.8° | 94.2° |
| C12 | C5 | C6 | N1 | 109.0° | 25.8° |
| C5 | C12 | C13 | H8 | 179.8° | 180.0° |
| C12 | C5 | C6 | H15 | 136.0° | 145.8° |
| C16 | C15 | C4 | C5 | 179.8° | 179.7° |
| C16 | C15 | C4 | O1 | 0.1° | 0.4° |
| C15 | C16 | C3 | O1 | 0.1° | 0.0° |
| C15 | C16 | C3 | C2 | 179.9° | 179.8° |
| C16 | C15 | C14 | H9 | 0.0° | 0.0° |
| C15 | C16 | C17 | H24 | 90.1° | 89.9° |
| C15 | C16 | C17 | H25 | 149.9° | 150.0° |
| C15 | C16 | C17 | H26 | 30.0° | 30.1° |
| C4 | C15 | C16 | C3 | 0.1° | 0.3° |
| C15 | C4 | C5 | O1 | 179.8° | 179.1° |
| C15 | C4 | C5 | C6 | 179.6° | 179.4° |
| C15 | C4 | O1 | C3 | 0.0° | 0.5° |
| C4 | C15 | C14 | H9 | 179.9° | 179.7° |
| C16 | C3 | O1 | C4 | 0.1° | 0.3° |
| C16 | C3 | O1 | C2 | 179.8° | 179.8° |
| C16 | C3 | C2 | C1 | 148.0° | 89.8° |
| C16 | C3 | C2 | H10 | 91.4° | 30.2° |
| C16 | C3 | C2 | H11 | 27.5° | 150.3° |
| C3 | C16 | C17 | H24 | 90.0° | 89.9° |
| C3 | C16 | C17 | H25 | 29.9° | 30.2° |
| C3 | C16 | C17 | H26 | 149.9° | 150.1° |
| C4 | C5 | C6 | C7 | 157.4° | 85.9° |
| C5 | C4 | O1 | C3 | 179.8° | 179.6° |
| C4 | C5 | C6 | N1 | 71.8° | 154.1° |
| C4 | C5 | C12 | H6 | 179.7° | 180.0° |
| C4 | C5 | C6 | H15 | 43.2° | 34.1° |
| C6 | C5 | C4 | O1 | 0.6° | 0.4° |
| C5 | C6 | C7 | N1 | 129.3° | 120.0° |
| C5 | C6 | C7 | H15 | 114.1° | 120.0° |
| C5 | C6 | C7 | O2 | 173.1° | 53.8° |
| C5 | C6 | N1 | H15 | 114.7° | 120.0° |
| C5 | C6 | N1 | C10 | 52.8° | 81.4° |
| C5 | C6 | N1 | C8 | 76.6° | 42.5° |
| C6 | C5 | C12 | H6 | 0.4° | 0.1° |
| C5 | C6 | C7 | H16 | 66.5° | 173.9° |
| C5 | C6 | C7 | H17 | 52.7° | 66.2° |
| C4 | O1 | C3 | C2 | 179.9° | 179.9° |
| C6 | C7 | O2 | H16 | 120.4° | 120.0° |
| C6 | C7 | O2 | H17 | 120.4° | 119.9° |
| C7 | C6 | N1 | H15 | 116.4° | 120.0° |
| C7 | C6 | N1 | C10 | 76.1° | 38.6° |
| C7 | C6 | N1 | C8 | 154.5° | 162.5° |
| C6 | C7 | O2 | H7 | 180.0° | 180.0° |
| C6 | C7 | H16 | H17 | 118.8° | 119.9° |
| O2 | C7 | C6 | N1 | 57.6° | 66.2° |
| O2 | C7 | C6 | H15 | 59.0° | 173.8° |
| O2 | C7 | H16 | H17 | 118.9° | 120.1° |
| O1 | C3 | C2 | C1 | 31.7° | 90.0° |
| O1 | C3 | C2 | H10 | 88.8° | 150.0° |
| O1 | C3 | C2 | H11 | 152.3° | 29.9° |
| C3 | C2 | C1 | H10 | 120.5° | 120.0° |
| C3 | C2 | C1 | H11 | 120.5° | 120.0° |
| C3 | C2 | H10 | H11 | 118.3° | 120.0° |
| C3 | C2 | C1 | H12 | 180.0° | 60.0° |
| C3 | C2 | C1 | H13 | 60.0° | 180.0° |
| C3 | C2 | C1 | H14 | 60.0° | 60.0° |
| C6 | N1 | C10 | C8 | 130.7° | 123.9° |
| C6 | N1 | C10 | C11 | 176.1° | 178.1° |
| C6 | N1 | C8 | C9 | 60.1° | 58.8° |
| C6 | N1 | C10 | H1 | 55.5° | 58.1° |
| C6 | N1 | C10 | H2 | 63.3° | 61.9° |
| N1 | C6 | C7 | H16 | 62.8° | 53.9° |
| N1 | C6 | C7 | H17 | 178.0° | 173.8° |
| C6 | N1 | C8 | H19 | 60.5° | 61.2° |
| C6 | N1 | C8 | H20 | 179.4° | 178.9° |
| C1 | C2 | H10 | H11 | 118.4° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| N1 | C10 | C11 | H1 | 120.6° | 119.9° |
| N1 | C10 | C11 | H2 | 120.6° | 120.0° |
| C10 | N1 | C8 | C9 | 169.3° | 177.2° |
| N1 | C10 | H1 | H2 | 118.1° | 119.9° |
| N1 | C10 | C11 | H3 | 180.0° | 180.0° |
| N1 | C10 | C11 | H4 | 60.0° | 60.0° |
| N1 | C10 | C11 | H5 | 60.0° | 60.0° |
| C10 | N1 | C6 | H15 | 167.5° | 158.6° |
| C10 | N1 | C8 | H19 | 70.2° | 62.8° |
| C10 | N1 | C8 | H20 | 48.7° | 57.2° |
| C11 | C10 | N1 | C8 | 45.4° | 58.0° |
| C11 | C10 | H1 | H2 | 118.2° | 120.1° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H5 | 120.0° | 120.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| N1 | C8 | C9 | H19 | 120.6° | 120.0° |
| N1 | C8 | C9 | H20 | 120.6° | 120.0° |
| C8 | N1 | C10 | H1 | 75.2° | 178.0° |
| C8 | N1 | C10 | H2 | 166.0° | 62.1° |
| C8 | N1 | C6 | H15 | 38.1° | 77.5° |
| N1 | C8 | H19 | H20 | 118.2° | 120.0° |
| N1 | C8 | C9 | H21 | 180.0° | 65.3° |
| N1 | C8 | C9 | H22 | 60.0° | 174.7° |
| N1 | C8 | C9 | H23 | 60.0° | 54.7° |
| C9 | C8 | H19 | H20 | 118.2° | 120.0° |
| C8 | C9 | H21 | H22 | 120.0° | 120.0° |
| C8 | C9 | H21 | H23 | 120.0° | 119.9° |
| C8 | C9 | H22 | H23 | 120.0° | 119.9° |
| H1 | C10 | C11 | H3 | 59.4° | 60.1° |
| H1 | C10 | C11 | H4 | 179.4° | 60.0° |
| H1 | C10 | C11 | H5 | 60.6° | 180.0° |
| H2 | C10 | C11 | H3 | 59.4° | 60.0° |
| H2 | C10 | C11 | H4 | 60.6° | 180.0° |
| H2 | C10 | C11 | H5 | 179.4° | 60.0° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H6 | C12 | C13 | H8 | 0.2° | 0.3° |
| H7 | O2 | C7 | H16 | 59.6° | 59.9° |
| H7 | O2 | C7 | H17 | 59.6° | 60.1° |
| H8 | C13 | C14 | H9 | 0.1° | 0.0° |
| H10 | C2 | C1 | H12 | 59.5° | 179.9° |
| H10 | C2 | C1 | H13 | 179.5° | 60.0° |
| H10 | C2 | C1 | H14 | 60.5° | 60.0° |
| H11 | C2 | C1 | H12 | 59.5° | 60.0° |
| H11 | C2 | C1 | H13 | 60.5° | 60.0° |
| H11 | C2 | C1 | H14 | 179.5° | 180.0° |
| H12 | C1 | H13 | H14 | 120.0° | 119.9° |
| H15 | C6 | C7 | H16 | 179.4° | 66.1° |
| H15 | C6 | C7 | H17 | 61.4° | 53.9° |
| H19 | C8 | C9 | H21 | 59.4° | 54.7° |
| H19 | C8 | C9 | H22 | 179.4° | 65.3° |
| H19 | C8 | C9 | H23 | 60.6° | 174.7° |
| H20 | C8 | C9 | H21 | 59.4° | 174.6° |
| H20 | C8 | C9 | H22 | 60.6° | 54.6° |
| H20 | C8 | C9 | H23 | 179.4° | 65.4° |
| H21 | C9 | H22 | H23 | 120.0° | 120.1° |
| H24 | C17 | H25 | H26 | 120.0° | 120.0° |
