W9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.53Å | |
| C5 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.52Å | |
| C7 | C11 | sing | 1.51Å | 1.50Å | |
| C8 | O12 | doub | 1.21Å | 1.26Å | |
| C1 | O13 | sing | 1.43Å | 1.39Å | |
| C3 | F14 | sing | 1.40Å | 1.33Å | |
| C3 | F15 | sing | 1.40Å | 1.33Å | |
| C3 | F16 | sing | 1.40Å | 1.34Å | |
| C4 | O17 | sing | 1.36Å | 1.37Å | |
| C8 | O18 | sing | 1.34Å | 1.30Å | |
| C10 | C19 | sing | 1.53Å | 1.51Å | |
| C10 | C20 | sing | 1.53Å | 1.49Å | |
| C10 | C21 | sing | 1.53Å | 1.49Å | |
| C11 | C22 | sing | 1.53Å | 1.50Å | |
| C11 | C23 | sing | 1.53Å | 1.51Å | |
| C11 | C24 | sing | 1.53Å | 1.51Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.08Å | 1.08Å | |
| C9 | H26 | sing | 1.08Å | 1.08Å | |
| O13 | H27 | sing | 0.97Å | 0.95Å | |
| O17 | H28 | sing | 0.97Å | 0.95Å | |
| O18 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 113.4° | 109.5° |
| C1 | C2 | C4 | 122.1° | 120.1° |
| C1 | C2 | C6 | 119.5° | 120.0° |
| C2 | C1 | C8 | 113.9° | 109.5° |
| C2 | C1 | O13 | 104.4° | 109.4° |
| C3 | C1 | C8 | 108.2° | 109.5° |
| C3 | C1 | O13 | 110.0° | 109.5° |
| C1 | C3 | F14 | 109.8° | 109.5° |
| C1 | C3 | F15 | 113.2° | 109.5° |
| C1 | C3 | F16 | 112.2° | 109.5° |
| C2 | C4 | C5 | 121.7° | 119.9° |
| C4 | C2 | C6 | 118.3° | 119.9° |
| C2 | C4 | O17 | 115.9° | 120.0° |
| C4 | C5 | C9 | 116.9° | 119.9° |
| C4 | C5 | C10 | 123.3° | 120.0° |
| C5 | C4 | O17 | 122.4° | 120.1° |
| C2 | C6 | C7 | 121.7° | 120.1° |
| C2 | C6 | H25 | 119.2° | 120.0° |
| C6 | C7 | C9 | 120.5° | 120.1° |
| C6 | C7 | C11 | 120.5° | 120.0° |
| C7 | C6 | H25 | 119.2° | 119.9° |
| C1 | C8 | O12 | 116.9° | 120.0° |
| C8 | C1 | O13 | 106.7° | 109.5° |
| C1 | C8 | O18 | 125.4° | 120.0° |
| C5 | C9 | C7 | 120.7° | 120.1° |
| C9 | C5 | C10 | 119.7° | 120.1° |
| C5 | C9 | H26 | 119.6° | 119.9° |
| C9 | C7 | C11 | 118.7° | 119.9° |
| C7 | C9 | H26 | 119.7° | 120.0° |
| C5 | C10 | C19 | 108.2° | 109.5° |
| C5 | C10 | C20 | 111.5° | 109.5° |
| C5 | C10 | C21 | 113.3° | 109.4° |
| C7 | C11 | C22 | 106.5° | 109.4° |
| C7 | C11 | C23 | 113.4° | 109.5° |
| C7 | C11 | C24 | 103.4° | 109.5° |
| O12 | C8 | O18 | 117.7° | 120.0° |
| C1 | O13 | H27 | 109.5° | 114.0° |
| F14 | C3 | F15 | 108.1° | 109.5° |
| F14 | C3 | F16 | 106.5° | 109.5° |
| F15 | C3 | F16 | 106.8° | 109.5° |
| C4 | O17 | H28 | 109.5° | 114.0° |
| C8 | O18 | H1 | 109.5° | 116.9° |
| C19 | C10 | C20 | 111.7° | 109.5° |
| C19 | C10 | C21 | 104.0° | 109.5° |
| C10 | C19 | H30 | 109.5° | 109.5° |
| C10 | C19 | H31 | 109.4° | 109.5° |
| C10 | C19 | H32 | 109.5° | 109.4° |
| C20 | C10 | C21 | 108.0° | 109.5° |
| C10 | C20 | H33 | 109.5° | 109.5° |
| C10 | C20 | H35 | 109.5° | 109.5° |
| C10 | C20 | H34 | 109.5° | 109.4° |
| C10 | C21 | H36 | 109.5° | 109.5° |
| C10 | C21 | H37 | 109.5° | 109.4° |
| C10 | C21 | H38 | 109.4° | 109.4° |
| C22 | C11 | C23 | 109.8° | 109.5° |
| C22 | C11 | C24 | 113.0° | 109.5° |
| C11 | C22 | H39 | 109.5° | 109.5° |
| C11 | C22 | H41 | 109.5° | 109.5° |
| C11 | C22 | H40 | 109.5° | 109.4° |
| C23 | C11 | C24 | 110.6° | 109.5° |
| C11 | C23 | H43 | 109.5° | 109.5° |
| C11 | C23 | H44 | 109.5° | 109.5° |
| C11 | C23 | H42 | 109.5° | 109.5° |
| C11 | C24 | H47 | 109.5° | 109.5° |
| C11 | C24 | H45 | 109.4° | 109.5° |
| C11 | C24 | H46 | 109.5° | 109.5° |
| H30 | C19 | H31 | 109.4° | 109.5° |
| H30 | C19 | H32 | 109.5° | 109.5° |
| H31 | C19 | H32 | 109.5° | 109.5° |
| H33 | C20 | H35 | 109.5° | 109.5° |
| H33 | C20 | H34 | 109.4° | 109.4° |
| H35 | C20 | H34 | 109.5° | 109.4° |
| H36 | C21 | H37 | 109.4° | 109.5° |
| H36 | C21 | H38 | 109.4° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.5° |
| H39 | C22 | H41 | 109.5° | 109.4° |
| H39 | C22 | H40 | 109.5° | 109.5° |
| H41 | C22 | H40 | 109.4° | 109.4° |
| H43 | C23 | H44 | 109.5° | 109.4° |
| H43 | C23 | H42 | 109.5° | 109.4° |
| H44 | C23 | H42 | 109.5° | 109.4° |
| H47 | C24 | H45 | 109.5° | 109.4° |
| H47 | C24 | H46 | 109.5° | 109.5° |
| H45 | C24 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C8 | 127.4° | 120.0° |
| C2 | C1 | C3 | O13 | 116.5° | 120.0° |
| C1 | C2 | C4 | C6 | 176.6° | 179.8° |
| C1 | C2 | C4 | C5 | 176.9° | 180.0° |
| C1 | C2 | C6 | C7 | 179.3° | 180.0° |
| C2 | C1 | C8 | O13 | 114.6° | 119.9° |
| C2 | C1 | C8 | O12 | 114.4° | 25.1° |
| C2 | C1 | C3 | F14 | 62.4° | 60.0° |
| C2 | C1 | C3 | F15 | 58.4° | 180.0° |
| C2 | C1 | C3 | F16 | 179.3° | 60.0° |
| C1 | C2 | C4 | O17 | 3.3° | 0.0° |
| C2 | C1 | C8 | O18 | 65.6° | 154.9° |
| C1 | C2 | C6 | H25 | 0.7° | 0.1° |
| C2 | C1 | O13 | H27 | 120.8° | 60.0° |
| C3 | C1 | C2 | C4 | 109.8° | 179.7° |
| C3 | C1 | C2 | C6 | 73.6° | 0.1° |
| C3 | C1 | C8 | O13 | 118.3° | 120.0° |
| C3 | C1 | C8 | O12 | 118.5° | 94.9° |
| C1 | C3 | F14 | F15 | 123.9° | 120.0° |
| C1 | C3 | F14 | F16 | 121.7° | 120.0° |
| C1 | C3 | F15 | F16 | 123.9° | 120.0° |
| C3 | C1 | C8 | O18 | 61.5° | 85.0° |
| C3 | C1 | O13 | H27 | 117.2° | 180.0° |
| C2 | C4 | C5 | O17 | 179.8° | 180.0° |
| C4 | C2 | C6 | C7 | 4.0° | 0.2° |
| C4 | C2 | C1 | C8 | 125.9° | 60.3° |
| C2 | C4 | C5 | C9 | 1.8° | 0.0° |
| C2 | C4 | C5 | C10 | 178.4° | 180.0° |
| C4 | C2 | C1 | O13 | 9.9° | 59.7° |
| C4 | C2 | C6 | H25 | 176.0° | 179.7° |
| C2 | C4 | O17 | H28 | 180.0° | 91.7° |
| C5 | C4 | C2 | C6 | 0.3° | 0.2° |
| C4 | C5 | C9 | C10 | 179.8° | 180.0° |
| C4 | C5 | C9 | C7 | 0.5° | 0.2° |
| C4 | C5 | C10 | C19 | 49.8° | 180.0° |
| C4 | C5 | C10 | C20 | 73.4° | 59.9° |
| C4 | C5 | C10 | C21 | 164.6° | 60.0° |
| C4 | C5 | C9 | H26 | 179.5° | 180.0° |
| C5 | C4 | O17 | H28 | 0.2° | 88.3° |
| C2 | C6 | C7 | H25 | 180.0° | 179.9° |
| C6 | C2 | C1 | C8 | 50.7° | 119.9° |
| C2 | C6 | C7 | C9 | 5.4° | 0.0° |
| C2 | C6 | C7 | C11 | 179.7° | 179.9° |
| C6 | C2 | C1 | O13 | 166.7° | 120.1° |
| C6 | C2 | C4 | O17 | 179.9° | 179.8° |
| C6 | C7 | C9 | C5 | 3.1° | 0.2° |
| C6 | C7 | C9 | C11 | 174.4° | 180.0° |
| C6 | C7 | C11 | C22 | 134.3° | 0.0° |
| C6 | C7 | C11 | C23 | 13.5° | 120.0° |
| C6 | C7 | C11 | C24 | 106.3° | 120.0° |
| C6 | C7 | C9 | H26 | 177.0° | 180.0° |
| C1 | C8 | O12 | O18 | 180.0° | 180.0° |
| C8 | C1 | C3 | F14 | 170.2° | 180.0° |
| C8 | C1 | C3 | F15 | 68.9° | 60.0° |
| C8 | C1 | C3 | F16 | 52.0° | 60.0° |
| C8 | C1 | O13 | H27 | 0.1° | 60.0° |
| C1 | C8 | O18 | H1 | 180.0° | 179.9° |
| C5 | C9 | C7 | H26 | 180.0° | 179.8° |
| C5 | C9 | C7 | C11 | 177.5° | 179.7° |
| C9 | C5 | C4 | O17 | 178.0° | 180.0° |
| C9 | C5 | C10 | C19 | 130.5° | 0.0° |
| C9 | C5 | C10 | C20 | 106.4° | 120.1° |
| C9 | C5 | C10 | C21 | 15.7° | 120.0° |
| C7 | C9 | C5 | C10 | 179.8° | 179.8° |
| C9 | C7 | C11 | C22 | 51.3° | 179.9° |
| C9 | C7 | C11 | C23 | 172.0° | 60.0° |
| C9 | C7 | C11 | C24 | 68.1° | 60.1° |
| C9 | C7 | C6 | H25 | 174.6° | 179.9° |
| C10 | C5 | C4 | O17 | 1.8° | 0.0° |
| C5 | C10 | C19 | C20 | 123.0° | 120.0° |
| C5 | C10 | C19 | C21 | 120.7° | 120.0° |
| C5 | C10 | C20 | C21 | 125.0° | 120.0° |
| C5 | C10 | C19 | H30 | 180.0° | 60.0° |
| C5 | C10 | C19 | H31 | 60.0° | 60.0° |
| C5 | C10 | C19 | H32 | 60.0° | 180.0° |
| C5 | C10 | C20 | H33 | 180.0° | 180.0° |
| C5 | C10 | C20 | H35 | 60.0° | 59.9° |
| C5 | C10 | C20 | H34 | 60.0° | 60.0° |
| C5 | C10 | C21 | H36 | 180.0° | 60.0° |
| C5 | C10 | C21 | H37 | 60.0° | 60.0° |
| C5 | C10 | C21 | H38 | 60.0° | 180.0° |
| C10 | C5 | C9 | H26 | 0.3° | 0.0° |
| C7 | C11 | C22 | C23 | 123.1° | 120.0° |
| C7 | C11 | C22 | C24 | 112.9° | 120.0° |
| C7 | C11 | C23 | C24 | 115.7° | 120.0° |
| C7 | C11 | C22 | H39 | 180.0° | 60.0° |
| C7 | C11 | C22 | H41 | 60.0° | 60.0° |
| C7 | C11 | C22 | H40 | 60.0° | 180.0° |
| C7 | C11 | C23 | H43 | 180.0° | 180.0° |
| C7 | C11 | C23 | H44 | 60.0° | 60.0° |
| C7 | C11 | C23 | H42 | 60.0° | 60.0° |
| C7 | C11 | C24 | H47 | 180.0° | 60.0° |
| C7 | C11 | C24 | H45 | 60.0° | 60.0° |
| C7 | C11 | C24 | H46 | 60.0° | 180.0° |
| C11 | C7 | C6 | H25 | 0.2° | 0.0° |
| C11 | C7 | C9 | H26 | 2.5° | 0.1° |
| O12 | C8 | C1 | O13 | 0.2° | 145.1° |
| O12 | C8 | O18 | H1 | 0.0° | 0.0° |
| O13 | C1 | C3 | F14 | 54.1° | 60.0° |
| O13 | C1 | C3 | F15 | 174.9° | 60.0° |
| O13 | C1 | C3 | F16 | 64.2° | 180.0° |
| O13 | C1 | C8 | O18 | 179.8° | 35.0° |
| F14 | C3 | F15 | F16 | 114.2° | 120.0° |
| C19 | C10 | C20 | C21 | 113.8° | 120.0° |
| C10 | C19 | H30 | H31 | 120.0° | 120.0° |
| C10 | C19 | H30 | H32 | 120.0° | 120.0° |
| C10 | C19 | H31 | H32 | 120.0° | 120.0° |
| C19 | C10 | C20 | H33 | 58.9° | 60.0° |
| C19 | C10 | C20 | H35 | 61.2° | 180.0° |
| C19 | C10 | C20 | H34 | 178.8° | 60.0° |
| C19 | C10 | C21 | H36 | 62.8° | 60.0° |
| C19 | C10 | C21 | H37 | 177.2° | 180.0° |
| C19 | C10 | C21 | H38 | 57.2° | 60.0° |
| C20 | C10 | C19 | H30 | 57.0° | 60.0° |
| C20 | C10 | C19 | H31 | 177.0° | 180.0° |
| C20 | C10 | C19 | H32 | 63.1° | 60.0° |
| C10 | C20 | H33 | H35 | 120.0° | 120.1° |
| C10 | C20 | H33 | H34 | 120.0° | 120.0° |
| C10 | C20 | H35 | H34 | 120.0° | 120.0° |
| C20 | C10 | C21 | H36 | 56.0° | 180.0° |
| C20 | C10 | C21 | H37 | 64.0° | 59.9° |
| C20 | C10 | C21 | H38 | 176.0° | 60.0° |
| C21 | C10 | C19 | H30 | 59.3° | 180.0° |
| C21 | C10 | C19 | H31 | 60.7° | 60.0° |
| C21 | C10 | C19 | H32 | 179.3° | 60.0° |
| C21 | C10 | C20 | H33 | 54.9° | 60.1° |
| C21 | C10 | C20 | H35 | 175.0° | 60.0° |
| C21 | C10 | C20 | H34 | 65.0° | 180.0° |
| C10 | C21 | H36 | H37 | 120.0° | 120.0° |
| C10 | C21 | H36 | H38 | 120.0° | 120.0° |
| C10 | C21 | H37 | H38 | 120.0° | 119.9° |
| C22 | C11 | C23 | C24 | 125.4° | 120.0° |
| C11 | C22 | H39 | H41 | 120.0° | 120.1° |
| C11 | C22 | H39 | H40 | 120.0° | 120.0° |
| C11 | C22 | H41 | H40 | 120.0° | 120.0° |
| C22 | C11 | C23 | H43 | 61.1° | 60.0° |
| C22 | C11 | C23 | H44 | 58.9° | 180.0° |
| C22 | C11 | C23 | H42 | 178.9° | 60.0° |
| C22 | C11 | C24 | H47 | 65.3° | 60.0° |
| C22 | C11 | C24 | H45 | 174.7° | 180.0° |
| C22 | C11 | C24 | H46 | 54.7° | 60.0° |
| C23 | C11 | C22 | H39 | 56.9° | 60.0° |
| C23 | C11 | C22 | H41 | 176.9° | 180.0° |
| C23 | C11 | C22 | H40 | 63.1° | 60.1° |
| C11 | C23 | H43 | H44 | 120.0° | 120.0° |
| C11 | C23 | H43 | H42 | 120.0° | 120.1° |
| C11 | C23 | H44 | H42 | 120.0° | 120.1° |
| C23 | C11 | C24 | H47 | 58.3° | 180.0° |
| C23 | C11 | C24 | H45 | 61.8° | 60.0° |
| C23 | C11 | C24 | H46 | 178.3° | 60.0° |
| C24 | C11 | C22 | H39 | 67.1° | 180.0° |
| C24 | C11 | C22 | H41 | 52.9° | 59.9° |
| C24 | C11 | C22 | H40 | 172.9° | 60.0° |
| C24 | C11 | C23 | H43 | 64.3° | 60.0° |
| C24 | C11 | C23 | H44 | 175.7° | 60.0° |
| C24 | C11 | C23 | H42 | 55.7° | 180.0° |
| C11 | C24 | H47 | H45 | 120.0° | 120.0° |
| C11 | C24 | H47 | H46 | 120.0° | 120.0° |
| C11 | C24 | H45 | H46 | 120.0° | 120.0° |
| H30 | C19 | H31 | H32 | 120.0° | 120.0° |
| H33 | C20 | H35 | H34 | 120.0° | 119.9° |
| H36 | C21 | H37 | H38 | 120.0° | 120.1° |
| H39 | C22 | H41 | H40 | 120.0° | 119.9° |
| H43 | C23 | H44 | H42 | 120.0° | 119.9° |
| H47 | C24 | H45 | H46 | 120.0° | 120.0° |
