A1LWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | O2 | sing | 1.36Å | 1.36Å | |
| C4 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | O3 | sing | 1.45Å | 1.44Å | |
| O3 | C8 | sing | 1.34Å | 1.36Å | |
| C5 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | O4 | doub | 1.22Å | 1.20Å | |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.31Å | 1.33Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | O5 | sing | 1.34Å | 1.25Å | |
| C11 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | O6 | doub | 1.21Å | 1.25Å | |
| C3 | C16 | sing | 1.51Å | 1.51Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O5 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.6° | 120.2° |
| C2 | C1 | C6 | 118.9° | 120.1° |
| C1 | C2 | O2 | 119.8° | 119.9° |
| C2 | C1 | C9 | 120.5° | 120.0° |
| C2 | C3 | C4 | 118.0° | 120.2° |
| C3 | C2 | O2 | 118.5° | 119.9° |
| C2 | C3 | C16 | 120.5° | 119.9° |
| C3 | C4 | C5 | 121.4° | 120.5° |
| C3 | C4 | C7 | 130.6° | 133.3° |
| C4 | C3 | C16 | 121.4° | 119.9° |
| C4 | C5 | C6 | 120.6° | 119.5° |
| C5 | C4 | C7 | 108.0° | 106.2° |
| C4 | C5 | C8 | 108.7° | 108.1° |
| C5 | C6 | C1 | 119.4° | 119.6° |
| C5 | C6 | O1 | 122.6° | 120.2° |
| C6 | C5 | C8 | 130.6° | 132.5° |
| C1 | C6 | O1 | 118.1° | 120.2° |
| C6 | C1 | C9 | 120.5° | 120.0° |
| C6 | O1 | H1 | 109.5° | 114.0° |
| C2 | O2 | H2 | 109.5° | 113.9° |
| C4 | C7 | O3 | 104.6° | 106.3° |
| C4 | C7 | H4 | 110.7° | 110.1° |
| C4 | C7 | H3 | 110.7° | 110.1° |
| C7 | O3 | C8 | 110.7° | 109.0° |
| O3 | C7 | H4 | 110.7° | 110.0° |
| O3 | C7 | H3 | 110.7° | 110.1° |
| O3 | C8 | C5 | 107.9° | 110.4° |
| O3 | C8 | O4 | 120.8° | 124.8° |
| C5 | C8 | O4 | 131.3° | 124.8° |
| C1 | C9 | C10 | 116.1° | 109.5° |
| C1 | C9 | H6 | 107.8° | 109.5° |
| C1 | C9 | H5 | 107.8° | 109.5° |
| C9 | C10 | C11 | 126.6° | 120.0° |
| C10 | C9 | H6 | 107.8° | 109.5° |
| C10 | C9 | H5 | 107.8° | 109.4° |
| C9 | C10 | H7 | 116.7° | 120.0° |
| C10 | C11 | C12 | 121.4° | 120.0° |
| C10 | C11 | C15 | 123.1° | 120.0° |
| C11 | C10 | H7 | 116.7° | 120.0° |
| C11 | C12 | C13 | 112.5° | 109.5° |
| C12 | C11 | C15 | 115.6° | 120.0° |
| C11 | C12 | H9 | 108.7° | 109.5° |
| C11 | C12 | H8 | 108.7° | 109.5° |
| C12 | C13 | C14 | 114.5° | 109.5° |
| C13 | C12 | H9 | 108.7° | 109.5° |
| C13 | C12 | H8 | 108.7° | 109.5° |
| C12 | C13 | H10 | 108.2° | 109.5° |
| C12 | C13 | H11 | 108.2° | 109.5° |
| C13 | C14 | O5 | 118.3° | 120.0° |
| C13 | C14 | O6 | 118.0° | 120.0° |
| C14 | C13 | H10 | 108.2° | 109.4° |
| C14 | C13 | H11 | 108.2° | 109.5° |
| O5 | C14 | O6 | 123.7° | 120.0° |
| C14 | O5 | H18 | 109.5° | 117.0° |
| C11 | C15 | H12 | 109.5° | 109.5° |
| C11 | C15 | H13 | 109.4° | 109.4° |
| C11 | C15 | H14 | 109.5° | 109.5° |
| C3 | C16 | H17 | 109.5° | 109.5° |
| C3 | C16 | H15 | 109.5° | 109.4° |
| C3 | C16 | H16 | 109.5° | 109.4° |
| H4 | C7 | H3 | 109.5° | 110.1° |
| H6 | C9 | H5 | 109.5° | 109.5° |
| H9 | C12 | H8 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.4° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H14 | 109.4° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H17 | C16 | H15 | 109.5° | 109.5° |
| H17 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O2 | 179.5° | 179.7° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | C6 | C5 | 1.1° | 0.0° |
| C2 | C1 | C6 | C9 | 177.6° | 179.8° |
| C2 | C1 | C6 | O1 | 179.4° | 180.0° |
| C2 | C1 | C9 | C10 | 90.1° | 90.0° |
| C1 | C2 | C3 | C16 | 179.4° | 180.0° |
| C2 | C1 | C9 | H6 | 30.9° | 150.0° |
| C2 | C1 | C9 | H5 | 149.0° | 30.0° |
| C1 | C2 | O2 | H2 | 180.0° | 90.0° |
| C2 | C3 | C4 | C16 | 179.9° | 179.5° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C3 | C2 | C1 | C6 | 1.1° | 0.3° |
| C2 | C3 | C4 | C7 | 179.5° | 179.9° |
| C3 | C2 | C1 | C9 | 178.6° | 180.0° |
| C2 | C3 | C16 | H17 | 90.0° | 90.0° |
| C2 | C3 | C16 | H15 | 150.0° | 150.0° |
| C2 | C3 | C16 | H16 | 29.9° | 30.0° |
| C3 | C2 | O2 | H2 | 0.5° | 90.3° |
| C3 | C4 | C5 | C7 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C2 | O2 | 179.8° | 179.8° |
| C3 | C4 | C7 | O3 | 177.6° | 179.7° |
| C3 | C4 | C5 | C8 | 179.9° | 179.7° |
| C3 | C4 | C7 | H4 | 58.3° | 60.4° |
| C3 | C4 | C7 | H3 | 63.2° | 61.1° |
| C4 | C3 | C16 | H17 | 90.1° | 89.5° |
| C4 | C3 | C16 | H15 | 30.0° | 30.5° |
| C4 | C3 | C16 | H16 | 150.0° | 150.5° |
| C4 | C5 | C6 | C8 | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | O1 | 179.8° | 180.0° |
| C5 | C4 | C7 | O3 | 2.2° | 0.0° |
| C4 | C5 | C8 | O3 | 2.5° | 0.0° |
| C4 | C5 | C8 | O4 | 178.7° | 180.0° |
| C5 | C4 | C3 | C16 | 179.8° | 180.0° |
| C5 | C4 | C7 | H4 | 121.4° | 119.2° |
| C5 | C4 | C7 | H3 | 117.0° | 119.2° |
| C5 | C6 | C1 | O1 | 179.5° | 180.0° |
| C6 | C5 | C4 | C7 | 179.6° | 180.0° |
| C6 | C5 | C8 | O3 | 177.1° | 180.0° |
| C6 | C5 | C8 | O4 | 1.8° | 0.0° |
| C5 | C6 | C1 | C9 | 178.6° | 179.8° |
| C5 | C6 | O1 | H1 | 180.0° | 90.0° |
| C6 | C1 | C2 | O2 | 179.4° | 179.9° |
| C1 | C6 | C5 | C8 | 179.8° | 180.0° |
| C6 | C1 | C9 | C10 | 92.4° | 90.2° |
| C6 | C1 | C9 | H6 | 146.7° | 29.8° |
| C6 | C1 | C9 | H5 | 28.6° | 149.8° |
| C1 | C6 | O1 | H1 | 0.5° | 90.0° |
| O1 | C6 | C5 | C8 | 0.3° | 0.0° |
| O1 | C6 | C1 | C9 | 1.8° | 0.2° |
| O2 | C2 | C1 | C9 | 1.8° | 0.3° |
| O2 | C2 | C3 | C16 | 0.1° | 0.3° |
| C4 | C7 | O3 | H4 | 119.2° | 119.3° |
| C4 | C7 | O3 | H3 | 119.2° | 119.2° |
| C4 | C7 | O3 | C8 | 3.8° | 0.0° |
| C7 | C4 | C5 | C8 | 0.1° | 0.0° |
| C7 | C4 | C3 | C16 | 0.4° | 0.4° |
| C4 | C7 | H4 | H3 | 122.3° | 121.6° |
| C7 | O3 | C8 | C5 | 4.0° | 0.0° |
| C7 | O3 | C8 | O4 | 177.0° | 180.0° |
| O3 | C7 | H4 | H3 | 122.3° | 121.5° |
| O3 | C8 | C5 | O4 | 178.9° | 180.0° |
| C8 | O3 | C7 | H4 | 123.1° | 119.3° |
| C8 | O3 | C7 | H3 | 115.4° | 119.2° |
| C1 | C9 | C10 | H6 | 121.0° | 120.0° |
| C1 | C9 | C10 | H5 | 121.0° | 120.0° |
| C1 | C9 | C10 | C11 | 135.3° | 125.7° |
| C1 | C9 | H6 | H5 | 117.0° | 120.0° |
| C1 | C9 | C10 | H7 | 44.7° | 54.2° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 171.6° | 173.9° |
| C9 | C10 | C11 | C15 | 8.8° | 6.0° |
| C10 | C9 | H6 | H5 | 117.0° | 119.9° |
| C10 | C11 | C12 | C15 | 179.6° | 179.9° |
| C10 | C11 | C12 | C13 | 0.9° | 95.0° |
| C11 | C10 | C9 | H6 | 14.3° | 5.7° |
| C11 | C10 | C9 | H5 | 103.7° | 114.3° |
| C10 | C11 | C12 | H9 | 121.3° | 144.9° |
| C10 | C11 | C12 | H8 | 119.6° | 25.0° |
| C10 | C11 | C15 | H12 | 180.0° | 84.5° |
| C10 | C11 | C15 | H13 | 60.0° | 155.5° |
| C10 | C11 | C15 | H14 | 60.0° | 35.6° |
| C11 | C12 | C13 | H9 | 120.4° | 120.0° |
| C11 | C12 | C13 | H8 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 179.4° | 180.0° |
| C12 | C11 | C10 | H7 | 8.5° | 6.2° |
| C11 | C12 | H9 | H8 | 118.6° | 120.0° |
| C11 | C12 | C13 | H10 | 59.9° | 60.0° |
| C11 | C12 | C13 | H11 | 58.6° | 60.0° |
| C12 | C11 | C15 | H12 | 0.4° | 95.4° |
| C12 | C11 | C15 | H13 | 119.7° | 24.5° |
| C12 | C11 | C15 | H14 | 120.4° | 144.5° |
| C12 | C13 | C14 | H10 | 120.8° | 120.0° |
| C12 | C13 | C14 | H11 | 120.7° | 120.0° |
| C12 | C13 | C14 | O5 | 176.0° | 180.0° |
| C13 | C12 | C11 | C15 | 178.8° | 85.1° |
| C12 | C13 | C14 | O6 | 4.2° | 0.0° |
| C13 | C12 | H9 | H8 | 118.6° | 120.0° |
| C12 | C13 | H10 | H11 | 117.7° | 120.0° |
| C13 | C14 | O5 | O6 | 179.9° | 180.0° |
| C14 | C13 | C12 | H9 | 58.9° | 60.0° |
| C14 | C13 | C12 | H8 | 60.2° | 60.0° |
| C14 | C13 | H10 | H11 | 117.7° | 120.0° |
| C13 | C14 | O5 | H18 | 179.9° | 180.0° |
| O5 | C14 | C13 | H10 | 63.3° | 60.0° |
| O5 | C14 | C13 | H11 | 55.2° | 59.9° |
| C15 | C11 | C10 | H7 | 171.2° | 173.9° |
| C15 | C11 | C12 | H9 | 58.3° | 35.0° |
| C15 | C11 | C12 | H8 | 60.8° | 155.0° |
| C11 | C15 | H12 | H13 | 120.0° | 119.9° |
| C11 | C15 | H12 | H14 | 120.0° | 120.0° |
| C11 | C15 | H13 | H14 | 120.0° | 120.0° |
| O6 | C14 | C13 | H10 | 116.6° | 120.0° |
| O6 | C14 | C13 | H11 | 124.9° | 120.0° |
| O6 | C14 | O5 | H18 | 0.0° | 0.0° |
| C3 | C16 | H17 | H15 | 120.0° | 120.0° |
| C3 | C16 | H17 | H16 | 120.0° | 120.0° |
| C3 | C16 | H15 | H16 | 120.0° | 120.0° |
| H6 | C9 | C10 | H7 | 165.7° | 174.3° |
| H5 | C9 | C10 | H7 | 76.3° | 65.7° |
| H9 | C12 | C13 | H10 | 179.7° | 180.0° |
| H9 | C12 | C13 | H11 | 61.8° | 60.0° |
| H8 | C12 | C13 | H10 | 60.5° | 60.0° |
| H8 | C12 | C13 | H11 | 179.0° | 180.0° |
| H12 | C15 | H13 | H14 | 120.0° | 120.1° |
| H17 | C16 | H15 | H16 | 120.0° | 120.1° |
