WOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.34Å | Aromatic |
| C2 | O7 | sing | 1.35Å | 1.39Å | |
| C4 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | F9 | sing | 1.40Å | 1.35Å | |
| C8 | F10 | sing | 1.40Å | 1.35Å | |
| C5 | C11 | sing | 1.47Å | 1.50Å | |
| C11 | O12 | doub | 1.22Å | 1.27Å | |
| C11 | O13 | sing | 1.35Å | 1.25Å | |
| C8 | F14 | sing | 1.40Å | 1.36Å | |
| C1 | C15 | sing | 1.48Å | 1.37Å | |
| O7 | C16 | sing | 1.43Å | 1.41Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C17 | F18 | sing | 1.40Å | 1.34Å | |
| C17 | F19 | sing | 1.40Å | 1.33Å | |
| C17 | F20 | sing | 1.40Å | 1.33Å | |
| C15 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.08Å | 1.08Å | |
| C22 | H32 | sing | 1.08Å | 1.08Å | |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| C25 | H34 | sing | 1.08Å | 1.08Å | |
| C6 | H27 | sing | 1.08Å | 1.08Å | |
| O13 | H2 | sing | 0.97Å | 0.95Å | |
| CL26 | C23 | sing | 1.74Å | 1.69Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 116.8° | 120.8° |
| C2 | C1 | C6 | 120.4° | 119.0° |
| C1 | C2 | O7 | 123.1° | 119.6° |
| C2 | C1 | C15 | 126.4° | 120.5° |
| C2 | N3 | C4 | 124.3° | 122.0° |
| N3 | C2 | O7 | 120.1° | 119.6° |
| N3 | C4 | C5 | 117.0° | 120.9° |
| N3 | C4 | C8 | 116.7° | 119.6° |
| C4 | C5 | C6 | 120.0° | 119.1° |
| C5 | C4 | C8 | 126.2° | 119.5° |
| C4 | C5 | C11 | 129.8° | 120.5° |
| C1 | C6 | C5 | 121.5° | 118.2° |
| C6 | C1 | C15 | 113.2° | 120.5° |
| C1 | C6 | H27 | 119.3° | 120.9° |
| C6 | C5 | C11 | 110.2° | 120.4° |
| C5 | C6 | H27 | 119.3° | 120.9° |
| C2 | O7 | C16 | 120.3° | 117.0° |
| C4 | C8 | F9 | 107.3° | 109.5° |
| C4 | C8 | F10 | 111.9° | 109.5° |
| C4 | C8 | F14 | 110.2° | 109.5° |
| F9 | C8 | F10 | 109.3° | 109.4° |
| F9 | C8 | F14 | 111.5° | 109.5° |
| F10 | C8 | F14 | 106.6° | 109.5° |
| C5 | C11 | O12 | 118.1° | 120.0° |
| C5 | C11 | O13 | 120.8° | 120.0° |
| O12 | C11 | O13 | 121.0° | 120.0° |
| C11 | O13 | H2 | 109.5° | 117.0° |
| C1 | C15 | C21 | 118.7° | 120.1° |
| C1 | C15 | C25 | 120.1° | 120.1° |
| O7 | C16 | C17 | 108.5° | 109.5° |
| O7 | C16 | H30 | 109.7° | 109.5° |
| O7 | C16 | H29 | 109.7° | 109.5° |
| C16 | C17 | F18 | 113.6° | 109.5° |
| C16 | C17 | F19 | 111.2° | 109.5° |
| C16 | C17 | F20 | 106.2° | 109.4° |
| C17 | C16 | H30 | 109.7° | 109.5° |
| C17 | C16 | H29 | 109.7° | 109.4° |
| F18 | C17 | F19 | 108.2° | 109.5° |
| F18 | C17 | F20 | 109.5° | 109.5° |
| F19 | C17 | F20 | 107.8° | 109.5° |
| C15 | C21 | C22 | 120.1° | 119.8° |
| C21 | C15 | C25 | 121.1° | 119.8° |
| C15 | C21 | H31 | 119.9° | 120.0° |
| C21 | C22 | C23 | 117.3° | 120.2° |
| C22 | C21 | H31 | 120.0° | 120.1° |
| C21 | C22 | H32 | 121.4° | 119.9° |
| C22 | C23 | C24 | 123.3° | 120.2° |
| C23 | C22 | H32 | 121.3° | 120.0° |
| C22 | C23 | CL26 | 118.3° | 119.9° |
| C23 | C24 | C25 | 119.9° | 120.2° |
| C23 | C24 | H33 | 120.1° | 119.9° |
| C24 | C23 | CL26 | 118.4° | 119.9° |
| C15 | C25 | C24 | 118.3° | 119.9° |
| C15 | C25 | H34 | 120.9° | 120.1° |
| C25 | C24 | H33 | 120.1° | 119.9° |
| C24 | C25 | H34 | 120.9° | 120.1° |
| H30 | C16 | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | O7 | 179.3° | 180.0° |
| C1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C15 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | O7 | C16 | 176.2° | 180.0° |
| C2 | C1 | C15 | C21 | 130.5° | 130.0° |
| C2 | C1 | C15 | C25 | 51.7° | 50.3° |
| C2 | C1 | C6 | H27 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| N3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C2 | N3 | C4 | C8 | 179.5° | 180.0° |
| N3 | C2 | C1 | C15 | 180.0° | 179.7° |
| N3 | C2 | O7 | C16 | 3.0° | 0.0° |
| N3 | C4 | C5 | C8 | 179.5° | 179.9° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | N3 | C2 | O7 | 178.7° | 179.9° |
| N3 | C4 | C8 | F9 | 93.4° | 5.0° |
| N3 | C4 | C8 | F10 | 146.7° | 125.0° |
| N3 | C4 | C5 | C11 | 179.5° | 180.0° |
| N3 | C4 | C8 | F14 | 28.2° | 115.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | C11 | 179.3° | 180.0° |
| C5 | C4 | C8 | F9 | 86.1° | 175.0° |
| C5 | C4 | C8 | F10 | 33.8° | 55.1° |
| C4 | C5 | C11 | O12 | 141.8° | 0.0° |
| C4 | C5 | C11 | O13 | 42.5° | 179.7° |
| C5 | C4 | C8 | F14 | 152.3° | 65.0° |
| C4 | C5 | C6 | H27 | 179.6° | 180.0° |
| C1 | C6 | C5 | H27 | 180.0° | 179.9° |
| C6 | C1 | C2 | O7 | 178.7° | 180.0° |
| C1 | C6 | C5 | C11 | 179.6° | 180.0° |
| C6 | C1 | C15 | C21 | 49.0° | 50.3° |
| C6 | C1 | C15 | C25 | 128.8° | 129.4° |
| C6 | C5 | C4 | C8 | 179.9° | 179.9° |
| C6 | C5 | C11 | O12 | 37.4° | 180.0° |
| C6 | C5 | C11 | O13 | 138.3° | 0.3° |
| C5 | C6 | C1 | C15 | 179.6° | 179.7° |
| O7 | C2 | C1 | C15 | 0.8° | 0.3° |
| C2 | O7 | C16 | C17 | 100.2° | 180.0° |
| C2 | O7 | C16 | H30 | 19.7° | 60.0° |
| C2 | O7 | C16 | H29 | 140.0° | 60.0° |
| C4 | C8 | F9 | F10 | 121.5° | 120.0° |
| C4 | C8 | F9 | F14 | 120.8° | 120.0° |
| C4 | C8 | F10 | F14 | 120.6° | 120.0° |
| C8 | C4 | C5 | C11 | 1.0° | 0.0° |
| F9 | C8 | F10 | F14 | 120.7° | 120.0° |
| C5 | C11 | O12 | O13 | 175.7° | 179.7° |
| C11 | C5 | C6 | H27 | 0.4° | 0.1° |
| C5 | C11 | O13 | H2 | 175.6° | 179.7° |
| O12 | C11 | O13 | H2 | 0.0° | 0.0° |
| C1 | C15 | C21 | C25 | 177.7° | 179.7° |
| C1 | C15 | C21 | C22 | 177.2° | 179.7° |
| C1 | C15 | C25 | C24 | 178.4° | 179.8° |
| C1 | C15 | C21 | H31 | 2.8° | 0.3° |
| C1 | C15 | C25 | H34 | 1.6° | 0.2° |
| C15 | C1 | C6 | H27 | 0.4° | 0.2° |
| O7 | C16 | C17 | H30 | 119.9° | 120.1° |
| O7 | C16 | C17 | H29 | 119.8° | 120.0° |
| O7 | C16 | C17 | F18 | 59.1° | 60.0° |
| O7 | C16 | C17 | F19 | 178.4° | 180.0° |
| O7 | C16 | C17 | F20 | 61.3° | 60.0° |
| O7 | C16 | H30 | H29 | 120.4° | 120.0° |
| C16 | C17 | F18 | F19 | 124.1° | 120.0° |
| C16 | C17 | F18 | F20 | 118.6° | 120.0° |
| C16 | C17 | F19 | F20 | 116.1° | 120.0° |
| C17 | C16 | H30 | H29 | 120.4° | 119.9° |
| F18 | C17 | F19 | F20 | 118.4° | 120.0° |
| F18 | C17 | C16 | H30 | 60.7° | 180.0° |
| F18 | C17 | C16 | H29 | 179.0° | 60.0° |
| F19 | C17 | C16 | H30 | 61.7° | 60.0° |
| F19 | C17 | C16 | H29 | 58.6° | 60.0° |
| F20 | C17 | C16 | H30 | 178.8° | 60.0° |
| F20 | C17 | C16 | H29 | 58.5° | 180.0° |
| C15 | C21 | C22 | H31 | 180.0° | 180.0° |
| C15 | C21 | C22 | C23 | 1.7° | 0.0° |
| C21 | C15 | C25 | C24 | 0.7° | 0.1° |
| C15 | C21 | C22 | H32 | 178.3° | 180.0° |
| C21 | C15 | C25 | H34 | 179.2° | 180.0° |
| C21 | C22 | C23 | H32 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.6° | 0.0° |
| C22 | C21 | C15 | C25 | 0.6° | 0.0° |
| C21 | C22 | C23 | CL26 | 178.9° | 180.0° |
| C22 | C23 | C24 | CL26 | 179.5° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C22 | C21 | H31 | 178.3° | 179.9° |
| C22 | C23 | C24 | H33 | 179.7° | 180.0° |
| C23 | C24 | C25 | C15 | 0.9° | 0.1° |
| C23 | C24 | C25 | H33 | 180.0° | 180.0° |
| C24 | C23 | C22 | H32 | 178.4° | 180.0° |
| C23 | C24 | C25 | H34 | 179.1° | 179.9° |
| C15 | C25 | C24 | H34 | 180.0° | 180.0° |
| C25 | C15 | C21 | H31 | 179.4° | 180.0° |
| C15 | C25 | C24 | H33 | 179.1° | 180.0° |
| C25 | C24 | C23 | CL26 | 179.8° | 180.0° |
| H31 | C21 | C22 | H32 | 1.7° | 0.0° |
| H32 | C22 | C23 | CL26 | 1.1° | 0.0° |
| H33 | C24 | C25 | H34 | 0.9° | 0.0° |
| H33 | C24 | C23 | CL26 | 0.2° | 0.0° |
