WA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C3 | O9 | sing | 1.36Å | 1.35Å | |
| C4 | O10 | sing | 1.36Å | 1.34Å | |
| O9 | C11 | sing | 1.43Å | 1.35Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| O10 | C13 | sing | 1.43Å | 1.39Å | |
| C13 | C14 | sing | 1.51Å | 1.47Å | |
| C12 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.33Å | Aromatic |
| C14 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.34Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | O27 | doub | 1.21Å | 1.29Å | |
| C8 | O28 | sing | 1.34Å | 1.29Å | |
| C7 | O29 | sing | 1.43Å | 1.41Å | |
| O29 | C30 | sing | 1.43Å | 1.39Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.08Å | 1.08Å | |
| C17 | H40 | sing | 1.08Å | 1.08Å | |
| C18 | H41 | sing | 1.08Å | 1.08Å | |
| C19 | H42 | sing | 1.08Å | 1.08Å | |
| C20 | H43 | sing | 1.08Å | 1.08Å | |
| C21 | H44 | sing | 1.08Å | 1.08Å | |
| C22 | H45 | sing | 1.08Å | 1.08Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| C1 | H31 | sing | 1.08Å | 1.08Å | |
| C5 | H32 | sing | 1.08Å | 1.08Å | |
| C6 | H33 | sing | 1.08Å | 1.08Å | |
| C7 | H34 | sing | 1.09Å | 1.10Å | |
| O28 | H5 | sing | 0.97Å | 0.95Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| CL26 | C24 | sing | 1.74Å | 1.74Å | |
| CL25 | C15 | sing | 1.74Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 117.8° | 120.0° |
| C2 | C1 | C6 | 119.6° | 120.1° |
| C1 | C2 | C7 | 122.9° | 120.0° |
| C2 | C1 | H31 | 120.2° | 120.0° |
| C2 | C3 | C4 | 123.1° | 119.8° |
| C3 | C2 | C7 | 119.2° | 120.0° |
| C2 | C3 | O9 | 118.0° | 120.1° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C4 | C3 | O9 | 118.5° | 120.1° |
| C3 | C4 | O10 | 117.6° | 120.0° |
| C4 | C5 | C6 | 116.7° | 120.0° |
| C5 | C4 | O10 | 122.0° | 120.1° |
| C4 | C5 | H32 | 121.7° | 120.0° |
| C1 | C6 | C5 | 122.2° | 120.2° |
| C6 | C1 | H31 | 120.2° | 119.9° |
| C1 | C6 | H33 | 118.9° | 119.9° |
| C6 | C5 | H32 | 121.7° | 120.0° |
| C5 | C6 | H33 | 118.9° | 119.9° |
| C2 | C7 | C8 | 107.0° | 109.5° |
| C2 | C7 | O29 | 106.0° | 109.5° |
| C2 | C7 | H34 | 109.0° | 109.5° |
| C7 | C8 | O27 | 119.2° | 120.0° |
| C7 | C8 | O28 | 119.3° | 120.0° |
| C8 | C7 | O29 | 115.3° | 109.4° |
| C8 | C7 | H34 | 108.9° | 109.5° |
| C3 | O9 | C11 | 121.0° | 117.0° |
| C4 | O10 | C13 | 120.2° | 117.0° |
| O9 | C11 | C12 | 114.3° | 109.5° |
| O9 | C11 | H36 | 108.2° | 109.4° |
| O9 | C11 | H35 | 108.2° | 109.5° |
| C11 | C12 | C15 | 126.2° | 120.0° |
| C11 | C12 | C19 | 114.7° | 120.0° |
| C12 | C11 | H36 | 108.2° | 109.4° |
| C12 | C11 | H35 | 108.2° | 109.5° |
| O10 | C13 | C14 | 108.2° | 109.5° |
| O10 | C13 | H38 | 109.8° | 109.6° |
| O10 | C13 | H37 | 109.8° | 109.5° |
| C13 | C14 | C20 | 121.8° | 120.0° |
| C13 | C14 | C24 | 116.7° | 120.1° |
| C14 | C13 | H38 | 109.8° | 109.5° |
| C14 | C13 | H37 | 109.8° | 109.4° |
| C12 | C15 | C16 | 123.6° | 120.0° |
| C15 | C12 | C19 | 119.1° | 120.0° |
| C12 | C15 | CL25 | 117.0° | 120.1° |
| C15 | C16 | C17 | 112.7° | 120.0° |
| C15 | C16 | H39 | 123.6° | 120.0° |
| C16 | C15 | CL25 | 119.4° | 120.0° |
| C16 | C17 | C18 | 126.3° | 120.0° |
| C17 | C16 | H39 | 123.7° | 120.0° |
| C16 | C17 | H40 | 116.9° | 120.0° |
| C17 | C18 | C19 | 116.2° | 120.0° |
| C18 | C17 | H40 | 116.9° | 120.0° |
| C17 | C18 | H41 | 121.9° | 120.0° |
| C12 | C19 | C18 | 121.9° | 120.0° |
| C12 | C19 | H42 | 119.0° | 119.9° |
| C19 | C18 | H41 | 121.9° | 120.0° |
| C18 | C19 | H42 | 119.1° | 120.0° |
| C14 | C20 | C21 | 119.8° | 120.0° |
| C20 | C14 | C24 | 121.4° | 119.9° |
| C14 | C20 | H43 | 120.1° | 120.0° |
| C20 | C21 | C22 | 119.5° | 120.0° |
| C21 | C20 | H43 | 120.1° | 120.0° |
| C20 | C21 | H44 | 120.2° | 120.0° |
| C21 | C22 | C23 | 121.6° | 120.0° |
| C22 | C21 | H44 | 120.2° | 120.0° |
| C21 | C22 | H45 | 119.2° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | H45 | 119.2° | 120.0° |
| C22 | C23 | H46 | 120.0° | 120.0° |
| C14 | C24 | C23 | 117.5° | 120.0° |
| C14 | C24 | CL26 | 121.5° | 120.0° |
| C24 | C23 | H46 | 120.0° | 120.0° |
| C23 | C24 | CL26 | 121.0° | 120.0° |
| O27 | C8 | O28 | 121.5° | 120.0° |
| C8 | O28 | H5 | 109.5° | 117.0° |
| C7 | O29 | C30 | 121.7° | 114.0° |
| O29 | C7 | H34 | 110.4° | 109.5° |
| O29 | C30 | H50 | 109.5° | 109.5° |
| O29 | C30 | H49 | 109.5° | 109.5° |
| O29 | C30 | H48 | 109.5° | 109.5° |
| H36 | C11 | H35 | 109.5° | 109.5° |
| H38 | C13 | H37 | 109.4° | 109.5° |
| H50 | C30 | H49 | 109.5° | 109.5° |
| H50 | C30 | H48 | 109.5° | 109.4° |
| H49 | C30 | H48 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 2.4° | 0.0° |
| C2 | C1 | C6 | H31 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C1 | C2 | C7 | C8 | 40.6° | 82.4° |
| C1 | C2 | C3 | O9 | 175.7° | 180.0° |
| C1 | C2 | C7 | O29 | 83.0° | 37.6° |
| C2 | C1 | C6 | H33 | 179.4° | 180.0° |
| C1 | C2 | C7 | H34 | 158.1° | 157.6° |
| C2 | C3 | C4 | O9 | 173.3° | 179.9° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C3 | C2 | C1 | C6 | 1.2° | 0.1° |
| C3 | C2 | C7 | C8 | 139.5° | 97.6° |
| C2 | C3 | C4 | O10 | 179.0° | 180.0° |
| C2 | C3 | O9 | C11 | 113.4° | 97.8° |
| C3 | C2 | C7 | O29 | 96.9° | 142.4° |
| C3 | C2 | C1 | H31 | 178.8° | 179.7° |
| C3 | C2 | C7 | H34 | 22.0° | 22.4° |
| C3 | C4 | C5 | O10 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C7 | 177.5° | 180.0° |
| C4 | C3 | O9 | C11 | 72.9° | 82.2° |
| C3 | C4 | O10 | C13 | 168.6° | 180.0° |
| C3 | C4 | C5 | H32 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.0° |
| C4 | C5 | C6 | H32 | 180.0° | 180.0° |
| C5 | C4 | C3 | O9 | 175.0° | 180.0° |
| C5 | C4 | O10 | C13 | 12.0° | 0.1° |
| C4 | C5 | C6 | H33 | 178.7° | 179.9° |
| C1 | C6 | C5 | H33 | 180.0° | 179.9° |
| C6 | C1 | C2 | C7 | 178.7° | 180.0° |
| C1 | C6 | C5 | H32 | 178.7° | 180.0° |
| C6 | C5 | C4 | O10 | 179.1° | 180.0° |
| C5 | C6 | C1 | H31 | 179.4° | 179.8° |
| C2 | C7 | C8 | O29 | 117.6° | 120.0° |
| C2 | C7 | C8 | H34 | 117.7° | 120.0° |
| C7 | C2 | C3 | O9 | 4.2° | 0.0° |
| C2 | C7 | C8 | O27 | 108.0° | 114.0° |
| C2 | C7 | C8 | O28 | 73.1° | 66.1° |
| C2 | C7 | O29 | H34 | 117.9° | 120.0° |
| C2 | C7 | O29 | C30 | 152.4° | 150.0° |
| C7 | C2 | C1 | H31 | 1.3° | 0.2° |
| C7 | C8 | O27 | O28 | 178.8° | 180.0° |
| C8 | C7 | O29 | H34 | 123.9° | 120.0° |
| C8 | C7 | O29 | C30 | 89.5° | 90.1° |
| C7 | C8 | O28 | H5 | 178.8° | 180.0° |
| O9 | C3 | C4 | O10 | 5.7° | 0.0° |
| C3 | O9 | C11 | C12 | 164.0° | 174.7° |
| C3 | O9 | C11 | H36 | 75.3° | 65.4° |
| C3 | O9 | C11 | H35 | 43.3° | 54.6° |
| C4 | O10 | C13 | C14 | 172.1° | 180.0° |
| C4 | O10 | C13 | H38 | 52.2° | 60.0° |
| C4 | O10 | C13 | H37 | 68.1° | 60.0° |
| O10 | C4 | C5 | H32 | 0.9° | 0.0° |
| O9 | C11 | C12 | H36 | 120.7° | 119.9° |
| O9 | C11 | C12 | H35 | 120.7° | 120.1° |
| O9 | C11 | C12 | C15 | 164.7° | 180.0° |
| O9 | C11 | C12 | C19 | 16.6° | 0.1° |
| O9 | C11 | H36 | H35 | 117.8° | 120.0° |
| C11 | C12 | C15 | C19 | 178.6° | 179.9° |
| C11 | C12 | C15 | C16 | 179.5° | 180.0° |
| C11 | C12 | C19 | C18 | 177.1° | 180.0° |
| C12 | C11 | H36 | H35 | 117.8° | 120.0° |
| C11 | C12 | C19 | H42 | 2.9° | 0.1° |
| C11 | C12 | C15 | CL25 | 3.3° | 0.3° |
| O10 | C13 | C14 | H38 | 119.8° | 120.1° |
| O10 | C13 | C14 | H37 | 119.8° | 120.0° |
| O10 | C13 | C14 | C20 | 8.4° | 0.1° |
| O10 | C13 | C14 | C24 | 169.1° | 179.4° |
| O10 | C13 | H38 | H37 | 120.6° | 120.1° |
| C13 | C14 | C20 | C24 | 177.3° | 179.5° |
| C13 | C14 | C20 | C21 | 177.2° | 179.9° |
| C13 | C14 | C24 | C23 | 176.8° | 179.9° |
| C14 | C13 | H38 | H37 | 120.6° | 119.9° |
| C13 | C14 | C20 | H43 | 2.8° | 0.2° |
| C13 | C14 | C24 | CL26 | 2.2° | 0.2° |
| C12 | C15 | C16 | CL25 | 177.2° | 179.7° |
| C12 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C12 | C19 | C18 | 4.1° | 0.1° |
| C15 | C12 | C11 | H36 | 74.6° | 60.1° |
| C15 | C12 | C11 | H35 | 44.0° | 59.9° |
| C12 | C15 | C16 | H39 | 179.6° | 180.0° |
| C15 | C12 | C19 | H42 | 175.9° | 180.0° |
| C15 | C16 | C17 | H39 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 3.2° | 0.0° |
| C16 | C15 | C12 | C19 | 0.8° | 0.0° |
| C15 | C16 | C17 | H40 | 176.8° | 180.0° |
| C16 | C17 | C18 | H40 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 6.3° | 0.0° |
| C16 | C17 | C18 | H41 | 173.7° | 180.0° |
| C17 | C16 | C15 | CL25 | 177.6° | 179.7° |
| C17 | C18 | C19 | C12 | 6.4° | 0.1° |
| C17 | C18 | C19 | H41 | 180.0° | 180.0° |
| C18 | C17 | C16 | H39 | 176.8° | 180.0° |
| C17 | C18 | C19 | H42 | 173.6° | 180.0° |
| C12 | C19 | C18 | H42 | 180.0° | 179.9° |
| C19 | C12 | C11 | H36 | 104.1° | 120.0° |
| C19 | C12 | C11 | H35 | 137.3° | 120.0° |
| C12 | C19 | C18 | H41 | 173.6° | 179.9° |
| C19 | C12 | C15 | CL25 | 178.0° | 179.7° |
| C19 | C18 | C17 | H40 | 173.7° | 179.9° |
| C14 | C20 | C21 | H43 | 180.0° | 179.7° |
| C14 | C20 | C21 | C22 | 0.6° | 0.3° |
| C20 | C14 | C24 | C23 | 0.6° | 0.6° |
| C20 | C14 | C13 | H38 | 128.2° | 120.0° |
| C20 | C14 | C13 | H37 | 111.4° | 120.0° |
| C14 | C20 | C21 | H44 | 179.4° | 179.8° |
| C20 | C14 | C24 | CL26 | 179.6° | 179.7° |
| C20 | C21 | C22 | H44 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.8° | 0.1° |
| C21 | C20 | C14 | C24 | 0.1° | 0.6° |
| C20 | C21 | C22 | H45 | 178.2° | 179.9° |
| C21 | C22 | C23 | H45 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.4° | 0.1° |
| C22 | C21 | C20 | H43 | 179.4° | 180.0° |
| C21 | C22 | C23 | H46 | 177.6° | 180.0° |
| C22 | C23 | C24 | C14 | 1.7° | 0.3° |
| C22 | C23 | C24 | H46 | 180.0° | 179.9° |
| C23 | C22 | C21 | H44 | 178.2° | 180.0° |
| C22 | C23 | C24 | CL26 | 179.3° | 180.0° |
| C14 | C24 | C23 | CL26 | 179.0° | 179.7° |
| C24 | C14 | C13 | H38 | 49.2° | 60.5° |
| C24 | C14 | C13 | H37 | 71.1° | 59.5° |
| C24 | C14 | C20 | H43 | 179.9° | 179.7° |
| C14 | C24 | C23 | H46 | 178.3° | 179.8° |
| C24 | C23 | C22 | H45 | 177.7° | 179.9° |
| O27 | C8 | C7 | O29 | 9.6° | 6.0° |
| O27 | C8 | C7 | H34 | 134.3° | 126.1° |
| O27 | C8 | O28 | H5 | 0.0° | 0.0° |
| O28 | C8 | C7 | O29 | 169.3° | 174.0° |
| O28 | C8 | C7 | H34 | 44.5° | 53.9° |
| C7 | O29 | C30 | H50 | 180.0° | 180.0° |
| C7 | O29 | C30 | H49 | 60.0° | 60.1° |
| C7 | O29 | C30 | H48 | 60.0° | 60.0° |
| C30 | O29 | C7 | H34 | 34.5° | 30.0° |
| O29 | C30 | H50 | H49 | 120.0° | 120.0° |
| O29 | C30 | H50 | H48 | 120.0° | 120.0° |
| O29 | C30 | H49 | H48 | 120.0° | 120.1° |
| H39 | C16 | C17 | H40 | 3.2° | 0.0° |
| H39 | C16 | C15 | CL25 | 2.4° | 0.3° |
| H40 | C17 | C18 | H41 | 6.3° | 0.0° |
| H41 | C18 | C19 | H42 | 6.4° | 0.1° |
| H43 | C20 | C21 | H44 | 0.6° | 0.1° |
| H44 | C21 | C22 | H45 | 1.8° | 0.0° |
| H45 | C22 | C23 | H46 | 2.4° | 0.0° |
| H46 | C23 | C24 | CL26 | 0.7° | 0.1° |
| H31 | C1 | C6 | H33 | 0.6° | 0.2° |
| H32 | C5 | C6 | H33 | 1.2° | 0.0° |
| H50 | C30 | H49 | H48 | 120.0° | 119.9° |
