A1L2W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C03 | sing | 1.36Å | 1.40Å | |
| O10 | C07 | doub | 1.22Å | 1.19Å | |
| C07 | C08 | sing | 1.46Å | 1.54Å | |
| C07 | C01 | sing | 1.47Å | 1.55Å | |
| C03 | C01 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.35Å | 1.33Å | |
| C01 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C11 | sing | 1.47Å | 1.55Å | |
| C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | O18 | sing | 1.36Å | 1.41Å | |
| C14 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | O19 | sing | 1.36Å | 1.40Å | |
| C12 | BR1 | sing | 1.89Å | 1.93Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| O17 | H9 | sing | 0.97Å | 0.95Å | |
| O18 | H10 | sing | 0.97Å | 0.95Å | |
| O19 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C03 | C01 | 119.2° | 120.1° |
| O17 | C03 | C05 | 120.3° | 120.1° |
| C03 | O17 | H9 | 109.5° | 114.0° |
| O10 | C07 | C08 | 121.1° | 120.0° |
| O10 | C07 | C01 | 122.7° | 120.0° |
| C08 | C07 | C01 | 116.2° | 120.0° |
| C07 | C08 | C09 | 116.3° | 120.0° |
| C07 | C08 | H5 | 121.8° | 120.0° |
| C07 | C01 | C03 | 120.8° | 120.2° |
| C07 | C01 | C02 | 119.5° | 120.1° |
| C01 | C03 | C05 | 120.5° | 119.8° |
| C03 | C01 | C02 | 119.6° | 119.7° |
| C03 | C05 | C06 | 119.6° | 120.0° |
| C03 | C05 | H4 | 120.2° | 119.9° |
| C08 | C09 | C11 | 147.5° | 120.0° |
| C09 | C08 | H5 | 121.9° | 120.0° |
| C08 | C09 | H6 | 106.3° | 120.0° |
| C01 | C02 | C04 | 119.9° | 119.9° |
| C01 | C02 | H2 | 120.1° | 120.1° |
| C11 | C16 | C15 | 119.1° | 119.9° |
| C16 | C11 | C09 | 127.3° | 120.1° |
| C16 | C11 | C14 | 120.8° | 119.8° |
| C11 | C16 | H8 | 120.5° | 120.1° |
| C16 | C15 | C13 | 119.0° | 120.1° |
| C16 | C15 | H1 | 120.5° | 119.9° |
| C15 | C16 | H8 | 120.4° | 120.1° |
| C09 | C11 | C14 | 111.8° | 120.1° |
| C11 | C09 | H6 | 106.3° | 120.0° |
| C05 | C06 | C04 | 120.1° | 120.3° |
| C05 | C06 | O18 | 120.1° | 119.9° |
| C06 | C05 | H4 | 120.2° | 120.1° |
| C11 | C14 | C12 | 118.8° | 119.8° |
| C11 | C14 | H7 | 120.6° | 120.1° |
| C15 | C13 | C12 | 120.3° | 120.2° |
| C15 | C13 | O19 | 124.3° | 119.9° |
| C13 | C15 | H1 | 120.5° | 119.9° |
| C02 | C04 | C06 | 120.3° | 120.2° |
| C04 | C02 | H2 | 120.0° | 120.0° |
| C02 | C04 | H3 | 119.8° | 119.9° |
| C04 | C06 | O18 | 119.7° | 119.8° |
| C06 | C04 | H3 | 119.9° | 119.9° |
| C06 | O18 | H10 | 109.5° | 113.9° |
| C14 | C12 | C13 | 122.0° | 120.1° |
| C14 | C12 | BR1 | 119.7° | 120.0° |
| C12 | C14 | H7 | 120.6° | 120.1° |
| C12 | C13 | O19 | 115.4° | 119.9° |
| C13 | C12 | BR1 | 118.3° | 119.9° |
| C13 | O19 | H11 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C03 | C01 | C07 | 0.2° | 0.2° |
| O17 | C03 | C01 | C05 | 179.8° | 179.9° |
| O17 | C03 | C01 | C02 | 180.0° | 179.9° |
| O17 | C03 | C05 | C06 | 179.9° | 179.9° |
| O17 | C03 | C05 | H4 | 0.2° | 0.1° |
| O10 | C07 | C08 | C01 | 179.6° | 179.9° |
| O10 | C07 | C01 | C03 | 11.5° | 0.3° |
| O10 | C07 | C08 | C09 | 49.8° | 0.1° |
| O10 | C07 | C01 | C02 | 168.7° | 180.0° |
| O10 | C07 | C08 | H5 | 130.2° | 180.0° |
| C08 | C07 | C01 | C03 | 168.1° | 179.8° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C08 | C07 | C01 | C02 | 11.7° | 0.0° |
| C07 | C08 | C09 | C11 | 173.9° | 180.0° |
| C07 | C08 | C09 | H6 | 6.1° | 0.0° |
| C07 | C01 | C03 | C02 | 179.8° | 179.8° |
| C07 | C01 | C03 | C05 | 179.6° | 179.7° |
| C01 | C07 | C08 | C09 | 130.6° | 180.0° |
| C07 | C01 | C02 | C04 | 179.8° | 179.8° |
| C07 | C01 | C02 | H2 | 0.2° | 0.3° |
| C01 | C07 | C08 | H5 | 49.4° | 0.1° |
| C01 | C03 | C05 | C06 | 0.1° | 0.1° |
| C03 | C01 | C02 | C04 | 0.1° | 0.0° |
| C03 | C01 | C02 | H2 | 179.9° | 179.9° |
| C01 | C03 | C05 | H4 | 180.0° | 180.0° |
| C01 | C03 | O17 | H9 | 4.2° | 90.0° |
| C05 | C03 | C01 | C02 | 0.2° | 0.1° |
| C03 | C05 | C06 | H4 | 180.0° | 180.0° |
| C03 | C05 | C06 | C04 | 0.3° | 0.0° |
| C03 | C05 | C06 | O18 | 179.9° | 180.0° |
| C05 | C03 | O17 | H9 | 176.0° | 90.1° |
| C08 | C09 | C11 | C16 | 127.3° | 0.5° |
| C08 | C09 | C11 | H6 | 180.0° | 180.0° |
| C08 | C09 | C11 | C14 | 52.8° | 180.0° |
| C01 | C02 | C04 | H2 | 180.0° | 179.9° |
| C01 | C02 | C04 | C06 | 0.4° | 0.0° |
| C01 | C02 | C04 | H3 | 179.6° | 180.0° |
| C11 | C16 | C15 | H8 | 180.0° | 179.4° |
| C16 | C11 | C09 | C14 | 179.9° | 179.5° |
| C11 | C16 | C15 | C13 | 0.8° | 0.4° |
| C16 | C11 | C14 | C12 | 0.5° | 0.5° |
| C11 | C16 | C15 | H1 | 179.2° | 179.5° |
| C16 | C11 | C09 | H6 | 52.7° | 179.5° |
| C16 | C11 | C14 | H7 | 179.5° | 180.0° |
| C15 | C16 | C11 | C09 | 180.0° | 179.8° |
| C15 | C16 | C11 | C14 | 0.1° | 0.7° |
| C16 | C15 | C13 | H1 | 180.0° | 180.0° |
| C16 | C15 | C13 | C12 | 0.9° | 0.0° |
| C16 | C15 | C13 | O19 | 179.3° | 179.8° |
| C09 | C11 | C14 | C12 | 179.4° | 180.0° |
| C11 | C09 | C08 | H5 | 6.1° | 0.0° |
| C09 | C11 | C14 | H7 | 0.5° | 0.5° |
| C09 | C11 | C16 | H8 | 0.0° | 0.4° |
| C05 | C06 | C04 | C02 | 0.5° | 0.0° |
| C05 | C06 | C04 | O18 | 179.7° | 180.0° |
| C05 | C06 | C04 | H3 | 179.5° | 180.0° |
| C05 | C06 | O18 | H10 | 180.0° | 90.0° |
| C11 | C14 | C12 | H7 | 180.0° | 179.5° |
| C11 | C14 | C12 | C13 | 0.4° | 0.0° |
| C11 | C14 | C12 | BR1 | 180.0° | 180.0° |
| C14 | C11 | C09 | H6 | 127.2° | 0.0° |
| C14 | C11 | C16 | H8 | 179.9° | 180.0° |
| C15 | C13 | C12 | C14 | 0.3° | 0.2° |
| C15 | C13 | C12 | O19 | 179.9° | 179.8° |
| C15 | C13 | C12 | BR1 | 179.4° | 179.7° |
| C13 | C15 | C16 | H8 | 179.3° | 179.8° |
| C15 | C13 | O19 | H11 | 180.0° | 89.7° |
| C02 | C04 | C06 | H3 | 180.0° | 180.0° |
| C02 | C04 | C06 | O18 | 179.8° | 179.9° |
| C06 | C04 | C02 | H2 | 179.6° | 179.9° |
| C04 | C06 | C05 | H4 | 179.7° | 180.0° |
| C04 | C06 | O18 | H10 | 0.3° | 90.0° |
| O18 | C06 | C04 | H3 | 0.2° | 0.0° |
| O18 | C06 | C05 | H4 | 0.0° | 0.0° |
| C14 | C12 | C13 | BR1 | 179.6° | 179.9° |
| C14 | C12 | C13 | O19 | 179.8° | 180.0° |
| C12 | C13 | C15 | H1 | 179.1° | 180.0° |
| C13 | C12 | C14 | H7 | 179.6° | 179.6° |
| C12 | C13 | O19 | H11 | 0.2° | 90.1° |
| O19 | C13 | C12 | BR1 | 0.5° | 0.1° |
| O19 | C13 | C15 | H1 | 0.7° | 0.2° |
| BR1 | C12 | C14 | H7 | 0.0° | 0.5° |
| H1 | C15 | C16 | H8 | 0.8° | 0.2° |
| H2 | C02 | C04 | H3 | 0.4° | 0.1° |
| H5 | C08 | C09 | H6 | 173.9° | 179.9° |
