WDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | N25 | doub | 1.22Å | 1.24Å | |
| O27 | N25 | sing | 1.22Å | 1.24Å | |
| N25 | C21 | sing | 1.48Å | 1.45Å | |
| C21 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| F15 | C12 | sing | 1.40Å | 1.36Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C18 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C5 | sing | 1.53Å | 1.51Å | |
| C9 | N13 | sing | 1.47Å | 1.46Å | |
| C22 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | N13 | sing | 1.47Å | 1.47Å | |
| C5 | N2 | sing | 1.47Å | 1.47Å | |
| C20 | O23 | sing | 1.36Å | 1.38Å | |
| N13 | C10 | sing | 1.47Å | 1.46Å | |
| C12 | F16 | sing | 1.40Å | 1.36Å | |
| C12 | F14 | sing | 1.40Å | 1.34Å | |
| C12 | C7 | sing | 1.51Å | 1.48Å | |
| C3 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C1 | sing | 1.40Å | 1.41Å | |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| C7 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C6 | sing | 1.53Å | 1.51Å | |
| C1 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O23 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | N25 | O27 | 126.6° | 120.0° |
| O26 | N25 | C21 | 116.0° | 120.0° |
| O27 | N25 | C21 | 117.4° | 120.0° |
| N25 | C21 | C19 | 119.5° | 119.9° |
| N25 | C21 | C24 | 117.2° | 120.0° |
| C19 | C21 | C24 | 123.3° | 120.1° |
| C21 | C19 | C18 | 118.6° | 120.0° |
| C21 | C19 | H7 | 120.7° | 120.0° |
| C21 | C24 | C22 | 117.5° | 120.1° |
| C21 | C24 | H4 | 121.2° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.0° |
| C19 | C18 | C20 | 118.4° | 119.9° |
| C18 | C19 | H7 | 120.7° | 120.0° |
| C24 | C22 | C20 | 120.4° | 119.9° |
| C22 | C24 | H4 | 121.3° | 120.0° |
| C24 | C22 | H5 | 119.8° | 120.0° |
| F15 | C12 | F16 | 104.8° | 109.4° |
| F15 | C12 | F14 | 103.6° | 109.5° |
| F15 | C12 | C7 | 115.4° | 109.5° |
| C17 | C18 | C20 | 122.0° | 120.1° |
| C18 | C17 | N13 | 110.8° | 109.5° |
| C18 | C17 | H16 | 109.1° | 109.4° |
| C18 | C17 | H17 | 109.1° | 109.5° |
| C18 | C20 | C22 | 121.9° | 119.9° |
| C18 | C20 | O23 | 121.9° | 120.0° |
| C5 | C9 | N13 | 107.7° | 109.3° |
| C9 | C5 | N2 | 109.2° | 109.3° |
| C9 | C5 | H8 | 109.5° | 109.5° |
| C9 | C5 | H9 | 109.5° | 109.5° |
| C5 | C9 | H12 | 109.9° | 109.5° |
| C5 | C9 | H13 | 109.9° | 109.4° |
| C9 | N13 | C17 | 109.7° | 111.0° |
| C9 | N13 | C10 | 109.1° | 110.9° |
| N13 | C9 | H12 | 109.9° | 109.5° |
| N13 | C9 | H13 | 109.9° | 109.5° |
| C22 | C20 | O23 | 116.3° | 120.1° |
| C20 | C22 | H5 | 119.8° | 120.0° |
| C17 | N13 | C10 | 108.9° | 111.0° |
| N13 | C17 | H16 | 109.1° | 109.4° |
| N13 | C17 | H17 | 109.2° | 109.5° |
| C5 | N2 | C1 | 113.3° | 111.0° |
| C5 | N2 | C6 | 119.1° | 110.9° |
| N2 | C5 | H8 | 109.5° | 109.4° |
| N2 | C5 | H9 | 109.5° | 109.5° |
| C20 | O23 | H19 | 109.5° | 113.9° |
| N13 | C10 | C6 | 106.5° | 109.4° |
| N13 | C10 | H14 | 110.2° | 109.5° |
| N13 | C10 | H15 | 110.2° | 109.5° |
| F16 | C12 | F14 | 109.1° | 109.5° |
| F16 | C12 | C7 | 110.3° | 109.4° |
| F14 | C12 | C7 | 113.0° | 109.5° |
| C12 | C7 | C3 | 118.9° | 120.0° |
| C12 | C7 | C11 | 121.3° | 119.9° |
| C7 | C3 | C1 | 121.0° | 120.0° |
| C3 | C7 | C11 | 119.8° | 120.1° |
| C7 | C3 | H6 | 119.5° | 120.0° |
| C3 | C1 | N2 | 118.0° | 120.1° |
| C3 | C1 | C4 | 119.0° | 119.8° |
| C1 | C3 | H6 | 119.5° | 120.0° |
| C1 | N2 | C6 | 114.8° | 111.0° |
| N2 | C1 | C4 | 123.0° | 120.1° |
| N2 | C6 | C10 | 105.1° | 109.3° |
| N2 | C6 | H10 | 110.6° | 109.5° |
| N2 | C6 | H11 | 110.6° | 109.5° |
| C7 | C11 | C8 | 119.8° | 120.1° |
| C7 | C11 | H2 | 120.1° | 119.9° |
| C10 | C6 | H10 | 110.5° | 109.5° |
| C10 | C6 | H11 | 110.6° | 109.5° |
| C6 | C10 | H14 | 110.2° | 109.4° |
| C6 | C10 | H15 | 110.2° | 109.5° |
| C1 | C4 | C8 | 120.1° | 119.9° |
| C1 | C4 | H3 | 120.0° | 120.0° |
| C11 | C8 | C4 | 120.4° | 120.1° |
| C11 | C8 | H1 | 119.8° | 119.9° |
| C8 | C11 | H2 | 120.1° | 119.9° |
| C4 | C8 | H1 | 119.8° | 120.0° |
| C8 | C4 | H3 | 119.9° | 120.0° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.6° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | N25 | O27 | C21 | 178.7° | 180.0° |
| O26 | N25 | C21 | C19 | 18.3° | 180.0° |
| O26 | N25 | C21 | C24 | 161.8° | 0.0° |
| O27 | N25 | C21 | C19 | 160.6° | 0.1° |
| O27 | N25 | C21 | C24 | 19.4° | 180.0° |
| N25 | C21 | C19 | C24 | 179.9° | 180.0° |
| N25 | C21 | C19 | C18 | 180.0° | 179.4° |
| N25 | C21 | C24 | C22 | 180.0° | 180.0° |
| N25 | C21 | C24 | H4 | 0.0° | 0.3° |
| N25 | C21 | C19 | H7 | 0.1° | 0.3° |
| C21 | C19 | C18 | H7 | 180.0° | 179.1° |
| C19 | C21 | C24 | C22 | 0.1° | 0.0° |
| C21 | C19 | C18 | C17 | 179.9° | 179.2° |
| C21 | C19 | C18 | C20 | 0.2° | 0.8° |
| C19 | C21 | C24 | H4 | 179.9° | 179.7° |
| C24 | C21 | C19 | C18 | 0.1° | 0.5° |
| C21 | C24 | C22 | H4 | 180.0° | 179.7° |
| C21 | C24 | C22 | C20 | 0.2° | 0.3° |
| C21 | C24 | C22 | H5 | 179.8° | 179.7° |
| C24 | C21 | C19 | H7 | 179.9° | 179.7° |
| C19 | C18 | C17 | C20 | 179.9° | 180.0° |
| C19 | C18 | C20 | C22 | 0.4° | 0.6° |
| C19 | C18 | C17 | N13 | 75.3° | 105.0° |
| C19 | C18 | C20 | O23 | 179.9° | 179.5° |
| C19 | C18 | C17 | H16 | 44.9° | 135.1° |
| C19 | C18 | C17 | H17 | 164.5° | 15.1° |
| C24 | C22 | C20 | C18 | 0.3° | 0.0° |
| C24 | C22 | C20 | H5 | 180.0° | 180.0° |
| C24 | C22 | C20 | O23 | 179.9° | 179.9° |
| F15 | C12 | F16 | F14 | 110.5° | 120.0° |
| F15 | C12 | F16 | C7 | 124.9° | 120.0° |
| F15 | C12 | F14 | C7 | 125.7° | 120.0° |
| F15 | C12 | C7 | C3 | 14.4° | 30.0° |
| F15 | C12 | C7 | C11 | 166.5° | 150.3° |
| C18 | C17 | N13 | C9 | 119.2° | 170.0° |
| C17 | C18 | C20 | C22 | 179.7° | 179.4° |
| C18 | C17 | N13 | H16 | 120.2° | 119.9° |
| C18 | C17 | N13 | H17 | 120.2° | 120.1° |
| C17 | C18 | C20 | O23 | 0.0° | 0.5° |
| C18 | C17 | N13 | C10 | 121.5° | 66.2° |
| C17 | C18 | C19 | H7 | 0.2° | 0.0° |
| C18 | C17 | H16 | H17 | 119.4° | 120.0° |
| C18 | C20 | C22 | O23 | 179.8° | 179.9° |
| C20 | C18 | C17 | N13 | 104.6° | 75.0° |
| C18 | C20 | C22 | H5 | 179.6° | 180.0° |
| C20 | C18 | C19 | H7 | 179.7° | 180.0° |
| C20 | C18 | C17 | H16 | 135.2° | 44.9° |
| C20 | C18 | C17 | H17 | 15.6° | 164.9° |
| C18 | C20 | O23 | H19 | 180.0° | 90.0° |
| C5 | C9 | N13 | H12 | 119.7° | 119.9° |
| C5 | C9 | N13 | H13 | 119.7° | 119.9° |
| C5 | C9 | N13 | C17 | 174.7° | 176.8° |
| C9 | C5 | N2 | H8 | 119.9° | 120.0° |
| C9 | C5 | N2 | H9 | 120.0° | 120.0° |
| C5 | C9 | N13 | C10 | 66.1° | 59.3° |
| C9 | C5 | N2 | C1 | 171.4° | 176.8° |
| C9 | C5 | N2 | C6 | 48.8° | 59.3° |
| C9 | C5 | H8 | H9 | 120.1° | 120.1° |
| C5 | C9 | H12 | H13 | 120.8° | 120.1° |
| C9 | N13 | C17 | C10 | 119.3° | 123.8° |
| N13 | C9 | C5 | N2 | 50.8° | 58.4° |
| C9 | N13 | C10 | C6 | 72.9° | 59.4° |
| N13 | C9 | C5 | H8 | 69.2° | 61.5° |
| N13 | C9 | C5 | H9 | 170.7° | 178.4° |
| N13 | C9 | H12 | H13 | 120.9° | 120.1° |
| C9 | N13 | C10 | H14 | 46.7° | 179.3° |
| C9 | N13 | C10 | H15 | 167.6° | 60.7° |
| C9 | N13 | C17 | H16 | 1.0° | 50.0° |
| C9 | N13 | C17 | H17 | 120.6° | 70.0° |
| C20 | C22 | C24 | H4 | 179.8° | 180.0° |
| C22 | C20 | O23 | H19 | 0.2° | 90.0° |
| C17 | N13 | C10 | C6 | 167.4° | 176.8° |
| C17 | N13 | C9 | H12 | 65.6° | 63.2° |
| C17 | N13 | C9 | H13 | 55.0° | 56.9° |
| C17 | N13 | C10 | H14 | 73.0° | 56.9° |
| C17 | N13 | C10 | H15 | 47.9° | 63.2° |
| N13 | C17 | H16 | H17 | 119.4° | 120.0° |
| C5 | N2 | C1 | C3 | 17.9° | 180.0° |
| C5 | N2 | C1 | C6 | 141.5° | 123.8° |
| C5 | N2 | C6 | C10 | 53.4° | 59.3° |
| C5 | N2 | C1 | C4 | 162.9° | 0.3° |
| N2 | C5 | H8 | H9 | 120.1° | 120.1° |
| C5 | N2 | C6 | H10 | 65.8° | 179.3° |
| C5 | N2 | C6 | H11 | 172.7° | 60.6° |
| N2 | C5 | C9 | H12 | 69.0° | 61.5° |
| N2 | C5 | C9 | H13 | 170.5° | 178.3° |
| O23 | C20 | C22 | H5 | 0.1° | 0.0° |
| N13 | C10 | C6 | N2 | 61.6° | 58.4° |
| N13 | C10 | C6 | H14 | 119.6° | 120.0° |
| N13 | C10 | C6 | H15 | 119.6° | 120.0° |
| N13 | C10 | C6 | H10 | 57.7° | 178.4° |
| N13 | C10 | C6 | H11 | 179.1° | 61.6° |
| C10 | N13 | C9 | H12 | 53.6° | 60.6° |
| C10 | N13 | C9 | H13 | 174.2° | 179.2° |
| N13 | C10 | H14 | H15 | 121.4° | 120.1° |
| C10 | N13 | C17 | H16 | 118.3° | 173.8° |
| C10 | N13 | C17 | H17 | 1.3° | 53.8° |
| F16 | C12 | F14 | C7 | 123.1° | 120.0° |
| F16 | C12 | C7 | C3 | 104.2° | 89.9° |
| F16 | C12 | C7 | C11 | 74.9° | 89.8° |
| F14 | C12 | C7 | C3 | 133.4° | 150.0° |
| F14 | C12 | C7 | C11 | 47.5° | 30.3° |
| C12 | C7 | C3 | C11 | 179.1° | 179.7° |
| C12 | C7 | C3 | C1 | 179.5° | 180.0° |
| C12 | C7 | C11 | C8 | 179.2° | 179.7° |
| C12 | C7 | C11 | H2 | 0.8° | 0.2° |
| C12 | C7 | C3 | H6 | 0.5° | 0.3° |
| C7 | C3 | C1 | H6 | 180.0° | 179.7° |
| C7 | C3 | C1 | N2 | 179.8° | 180.0° |
| C7 | C3 | C1 | C4 | 0.6° | 0.3° |
| C3 | C7 | C11 | C8 | 0.2° | 0.0° |
| C3 | C7 | C11 | H2 | 179.8° | 179.9° |
| C3 | C1 | N2 | C4 | 179.2° | 179.7° |
| C3 | C1 | N2 | C6 | 159.4° | 56.2° |
| C1 | C3 | C7 | C11 | 0.4° | 0.3° |
| C3 | C1 | C4 | C8 | 0.5° | 0.0° |
| C3 | C1 | C4 | H3 | 179.5° | 180.0° |
| C1 | N2 | C6 | C10 | 167.4° | 176.8° |
| N2 | C1 | C4 | C8 | 179.7° | 179.7° |
| N2 | C1 | C4 | H3 | 0.3° | 0.2° |
| N2 | C1 | C3 | H6 | 0.1° | 0.3° |
| C1 | N2 | C5 | H8 | 68.6° | 63.2° |
| C1 | N2 | C5 | H9 | 51.5° | 56.8° |
| C1 | N2 | C6 | H10 | 73.3° | 56.9° |
| C1 | N2 | C6 | H11 | 48.1° | 63.2° |
| N2 | C6 | C10 | H10 | 119.3° | 120.0° |
| N2 | C6 | C10 | H11 | 119.3° | 120.0° |
| C6 | N2 | C1 | C4 | 21.4° | 123.6° |
| C6 | N2 | C5 | H8 | 71.1° | 60.6° |
| C6 | N2 | C5 | H9 | 168.8° | 179.3° |
| N2 | C6 | H10 | H11 | 122.1° | 120.1° |
| N2 | C6 | C10 | H14 | 58.0° | 178.4° |
| N2 | C6 | C10 | H15 | 178.9° | 61.6° |
| C7 | C11 | C8 | H2 | 180.0° | 179.9° |
| C7 | C11 | C8 | C4 | 0.1° | 0.3° |
| C7 | C11 | C8 | H1 | 179.9° | 180.0° |
| C11 | C7 | C3 | H6 | 179.6° | 180.0° |
| C10 | C6 | H10 | H11 | 122.0° | 120.0° |
| C6 | C10 | H14 | H15 | 121.3° | 120.0° |
| C1 | C4 | C8 | C11 | 0.3° | 0.3° |
| C1 | C4 | C8 | H3 | 180.0° | 180.0° |
| C1 | C4 | C8 | H1 | 179.7° | 180.0° |
| C4 | C1 | C3 | H6 | 179.4° | 180.0° |
| C11 | C8 | C4 | H1 | 180.0° | 179.7° |
| C11 | C8 | C4 | H3 | 179.7° | 179.7° |
| C4 | C8 | C11 | H2 | 179.9° | 179.8° |
| H1 | C8 | C11 | H2 | 0.1° | 0.1° |
| H1 | C8 | C4 | H3 | 0.3° | 0.0° |
| H4 | C24 | C22 | H5 | 0.2° | 0.0° |
| H8 | C5 | C9 | H12 | 171.1° | 178.5° |
| H8 | C5 | C9 | H13 | 50.6° | 58.4° |
| H9 | C5 | C9 | H12 | 51.0° | 58.5° |
| H9 | C5 | C9 | H13 | 69.5° | 61.7° |
| H10 | C6 | C10 | H14 | 177.3° | 61.7° |
| H10 | C6 | C10 | H15 | 61.9° | 58.4° |
| H11 | C6 | C10 | H14 | 61.3° | 58.4° |
| H11 | C6 | C10 | H15 | 59.6° | 178.4° |
