IWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F19 | C12 | sing | 1.35Å | 1.35Å | |
| O25 | C17 | sing | 1.36Å | 1.36Å | |
| C12 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | N21 | sing | 1.33Å | 1.34Å | Aromatic |
| C08 | N20 | doub | 1.32Å | 1.34Å | Aromatic |
| N21 | C16 | doub | 1.33Å | 1.35Å | Aromatic |
| N20 | C16 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C14 | sing | 1.48Å | 1.46Å | |
| C14 | N22 | doub | 1.32Å | 1.38Å | Aromatic |
| C14 | C07 | sing | 1.41Å | 1.44Å | Aromatic |
| N22 | N24 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| N24 | C15 | sing | 1.36Å | 1.34Å | Aromatic |
| N24 | C09 | sing | 1.47Å | 1.46Å | |
| F18 | C11 | sing | 1.35Å | 1.35Å | |
| C15 | C13 | sing | 1.48Å | 1.43Å | |
| C11 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C05 | sing | 1.43Å | 1.39Å | Aromatic |
| C13 | N23 | doub | 1.31Å | 1.33Å | Aromatic |
| C05 | C06 | doub | 1.35Å | 1.33Å | Aromatic |
| N23 | O26 | sing | 1.21Å | 1.46Å | Aromatic |
| C06 | O26 | sing | 1.34Å | 1.37Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F19 | C12 | C17 | 120.9° | 120.8° |
| F19 | C12 | C08 | 120.9° | 120.8° |
| O25 | C17 | C12 | 120.4° | 120.5° |
| O25 | C17 | N21 | 118.2° | 120.5° |
| C17 | O25 | H25 | 109.5° | 114.0° |
| C17 | C12 | C08 | 118.1° | 118.5° |
| C12 | C17 | N21 | 121.4° | 119.1° |
| C12 | C08 | N20 | 121.7° | 119.3° |
| C12 | C08 | H08 | 119.1° | 120.4° |
| C17 | N21 | C16 | 116.5° | 120.6° |
| C08 | N20 | C16 | 116.2° | 120.9° |
| N20 | C08 | H08 | 119.2° | 120.4° |
| N21 | C16 | N20 | 126.1° | 121.7° |
| N21 | C16 | C14 | 117.0° | 119.1° |
| N20 | C16 | C14 | 116.9° | 119.2° |
| C16 | C14 | N22 | 129.5° | 125.9° |
| C16 | C14 | C07 | 117.2° | 125.8° |
| N22 | C14 | C07 | 113.3° | 108.3° |
| C14 | N22 | N24 | 100.9° | 108.4° |
| C14 | C07 | C15 | 102.5° | 107.7° |
| C14 | C07 | H07 | 128.7° | 126.1° |
| N22 | N24 | C15 | 113.9° | 108.0° |
| N22 | N24 | C09 | 119.9° | 126.1° |
| C07 | C15 | N24 | 109.4° | 107.6° |
| C07 | C15 | C13 | 121.8° | 126.2° |
| C15 | C07 | H07 | 128.8° | 126.2° |
| C15 | N24 | C09 | 126.2° | 126.0° |
| N24 | C15 | C13 | 128.8° | 126.3° |
| N24 | C09 | C10 | 112.7° | 109.5° |
| N24 | C09 | H091 | 108.7° | 109.4° |
| N24 | C09 | H092 | 108.6° | 109.5° |
| F18 | C11 | C04 | 120.1° | 120.0° |
| F18 | C11 | C10 | 120.0° | 120.1° |
| C15 | C13 | C05 | 122.0° | 126.9° |
| C15 | C13 | N23 | 124.0° | 127.0° |
| C04 | C11 | C10 | 119.9° | 119.9° |
| C11 | C04 | C02 | 120.0° | 120.0° |
| C11 | C04 | H04 | 120.0° | 120.0° |
| C11 | C10 | C09 | 120.0° | 120.0° |
| C11 | C10 | C03 | 119.9° | 120.0° |
| C04 | C02 | C01 | 120.0° | 120.0° |
| C04 | C02 | H02 | 120.0° | 120.0° |
| C02 | C04 | H04 | 120.0° | 120.0° |
| C09 | C10 | C03 | 120.0° | 120.0° |
| C10 | C09 | H091 | 108.7° | 109.5° |
| C10 | C09 | H092 | 108.7° | 109.5° |
| C10 | C03 | C01 | 119.9° | 120.0° |
| C10 | C03 | H03 | 120.0° | 120.0° |
| C02 | C01 | C03 | 119.8° | 120.0° |
| C02 | C01 | H01 | 120.1° | 120.0° |
| C01 | C02 | H02 | 120.0° | 119.9° |
| C03 | C01 | H01 | 120.1° | 120.0° |
| C01 | C03 | H03 | 120.1° | 120.0° |
| C05 | C13 | N23 | 114.1° | 106.1° |
| C13 | C05 | C06 | 104.7° | 103.9° |
| C13 | C05 | H05 | 127.7° | 128.0° |
| C13 | N23 | O26 | 103.2° | 111.4° |
| C05 | C06 | O26 | 111.8° | 106.7° |
| C06 | C05 | H05 | 127.6° | 128.1° |
| C05 | C06 | H06 | 124.1° | 126.7° |
| N23 | O26 | C06 | 106.3° | 111.9° |
| O26 | C06 | H06 | 124.1° | 126.6° |
| H091 | C09 | H092 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F19 | C12 | C17 | O25 | 0.1° | 0.0° |
| F19 | C12 | C17 | C08 | 179.9° | 179.9° |
| F19 | C12 | C17 | N21 | 179.9° | 179.9° |
| F19 | C12 | C08 | N20 | 179.9° | 179.9° |
| F19 | C12 | C08 | H08 | 0.1° | 0.3° |
| O25 | C17 | C12 | N21 | 180.0° | 180.0° |
| O25 | C17 | C12 | C08 | 180.0° | 180.0° |
| O25 | C17 | N21 | C16 | 179.4° | 179.8° |
| C17 | C12 | C08 | N20 | 0.0° | 0.0° |
| C12 | C17 | N21 | C16 | 0.6° | 0.2° |
| C17 | C12 | C08 | H08 | 180.0° | 179.7° |
| C12 | C17 | O25 | H25 | 180.0° | 90.0° |
| C08 | C12 | C17 | N21 | 0.0° | 0.0° |
| C12 | C08 | N20 | H08 | 180.0° | 179.7° |
| C12 | C08 | N20 | C16 | 0.6° | 0.2° |
| C17 | N21 | C16 | N20 | 1.3° | 0.4° |
| C17 | N21 | C16 | C14 | 178.8° | 180.0° |
| N21 | C17 | O25 | H25 | 0.0° | 90.0° |
| C08 | N20 | C16 | N21 | 1.3° | 0.4° |
| C08 | N20 | C16 | C14 | 178.8° | 180.0° |
| N21 | C16 | N20 | C14 | 180.0° | 179.5° |
| N21 | C16 | C14 | N22 | 87.2° | 0.5° |
| N21 | C16 | C14 | C07 | 92.8° | 179.5° |
| N20 | C16 | C14 | N22 | 92.8° | 180.0° |
| N20 | C16 | C14 | C07 | 87.2° | 0.0° |
| C16 | N20 | C08 | H08 | 179.4° | 180.0° |
| C16 | C14 | N22 | C07 | 180.0° | 180.0° |
| C16 | C14 | N22 | N24 | 179.8° | 179.8° |
| C16 | C14 | C07 | C15 | 179.8° | 180.0° |
| C16 | C14 | C07 | H07 | 0.3° | 0.2° |
| N22 | C14 | C07 | C15 | 0.3° | 0.0° |
| C14 | N22 | N24 | C15 | 0.0° | 0.4° |
| C14 | N22 | N24 | C09 | 179.8° | 180.0° |
| N22 | C14 | C07 | H07 | 179.7° | 179.7° |
| C07 | C14 | N22 | N24 | 0.2° | 0.2° |
| C14 | C07 | C15 | H07 | 180.0° | 179.7° |
| C14 | C07 | C15 | N24 | 0.2° | 0.3° |
| C14 | C07 | C15 | C13 | 179.9° | 179.8° |
| N22 | N24 | C15 | C07 | 0.1° | 0.4° |
| N22 | N24 | C15 | C09 | 179.9° | 179.6° |
| N22 | N24 | C15 | C13 | 180.0° | 179.6° |
| N22 | N24 | C09 | C10 | 56.5° | 84.4° |
| N22 | N24 | C09 | H091 | 64.0° | 35.6° |
| N22 | N24 | C09 | H092 | 177.0° | 155.6° |
| C07 | C15 | N24 | C13 | 179.8° | 180.0° |
| C07 | C15 | N24 | C09 | 180.0° | 180.0° |
| C07 | C15 | C13 | C05 | 58.9° | 178.8° |
| C07 | C15 | C13 | N23 | 121.2° | 1.2° |
| C15 | N24 | C09 | C10 | 123.6° | 95.2° |
| N24 | C15 | C13 | C05 | 121.3° | 1.2° |
| N24 | C15 | C13 | N23 | 58.6° | 178.8° |
| N24 | C15 | C07 | H07 | 179.8° | 180.0° |
| C15 | N24 | C09 | H091 | 115.9° | 144.9° |
| C15 | N24 | C09 | H092 | 3.2° | 24.9° |
| C09 | N24 | C15 | C13 | 0.2° | 0.0° |
| N24 | C09 | C10 | C11 | 121.2° | 78.9° |
| N24 | C09 | C10 | H091 | 120.5° | 120.0° |
| N24 | C09 | C10 | H092 | 120.5° | 120.0° |
| N24 | C09 | C10 | C03 | 58.8° | 101.1° |
| N24 | C09 | H091 | H092 | 118.5° | 120.0° |
| F18 | C11 | C04 | C10 | 179.9° | 179.7° |
| F18 | C11 | C04 | C02 | 177.8° | 180.0° |
| F18 | C11 | C10 | C09 | 4.5° | 0.0° |
| F18 | C11 | C10 | C03 | 175.6° | 180.0° |
| F18 | C11 | C04 | H04 | 2.2° | 0.0° |
| C15 | C13 | C05 | N23 | 179.9° | 180.0° |
| C15 | C13 | C05 | C06 | 180.0° | 180.0° |
| C15 | C13 | N23 | O26 | 180.0° | 179.7° |
| C15 | C13 | C05 | H05 | 0.0° | 0.3° |
| C13 | C15 | C07 | H07 | 0.1° | 0.0° |
| C11 | C04 | C02 | H04 | 180.0° | 180.0° |
| C04 | C11 | C10 | C09 | 175.7° | 179.7° |
| C04 | C11 | C10 | C03 | 4.3° | 0.3° |
| C11 | C04 | C02 | C01 | 2.1° | 0.0° |
| C11 | C04 | C02 | H02 | 177.9° | 180.0° |
| C10 | C11 | C04 | C02 | 2.1° | 0.3° |
| C11 | C10 | C09 | C03 | 180.0° | 180.0° |
| C11 | C10 | C03 | C01 | 6.6° | 0.0° |
| C11 | C10 | C03 | H03 | 173.4° | 179.9° |
| C10 | C11 | C04 | H04 | 178.0° | 179.7° |
| C11 | C10 | C09 | H091 | 0.7° | 41.0° |
| C11 | C10 | C09 | H092 | 118.3° | 161.0° |
| C04 | C02 | C01 | H02 | 180.0° | 180.0° |
| C04 | C02 | C01 | C03 | 4.3° | 0.3° |
| C04 | C02 | C01 | H01 | 175.7° | 180.0° |
| C09 | C10 | C03 | C01 | 173.4° | 180.0° |
| C09 | C10 | C03 | H03 | 6.6° | 0.1° |
| C10 | C09 | H091 | H092 | 118.6° | 120.0° |
| C10 | C03 | C01 | C02 | 6.6° | 0.3° |
| C10 | C03 | C01 | H03 | 180.0° | 179.9° |
| C10 | C03 | C01 | H01 | 173.4° | 180.0° |
| C03 | C10 | C09 | H091 | 179.3° | 139.0° |
| C03 | C10 | C09 | H092 | 61.6° | 19.0° |
| C02 | C01 | C03 | H01 | 180.0° | 179.7° |
| C02 | C01 | C03 | H03 | 173.4° | 179.8° |
| C01 | C02 | C04 | H04 | 177.9° | 180.0° |
| C03 | C01 | C02 | H02 | 175.7° | 179.7° |
| C13 | C05 | C06 | H05 | 180.0° | 179.7° |
| C05 | C13 | N23 | O26 | 0.1° | 0.3° |
| C13 | C05 | C06 | O26 | 0.0° | 0.2° |
| C13 | C05 | C06 | H06 | 180.0° | 179.7° |
| N23 | C13 | C05 | C06 | 0.0° | 0.0° |
| C13 | N23 | O26 | C06 | 0.1° | 0.5° |
| N23 | C13 | C05 | H05 | 180.0° | 179.7° |
| C05 | C06 | O26 | N23 | 0.0° | 0.5° |
| C05 | C06 | O26 | H06 | 180.0° | 180.0° |
| N23 | O26 | C06 | H06 | 180.0° | 179.5° |
| O26 | C06 | C05 | H05 | 180.0° | 180.0° |
| H01 | C01 | C02 | H02 | 4.3° | 0.0° |
| H01 | C01 | C03 | H03 | 6.5° | 0.1° |
| H02 | C02 | C04 | H04 | 2.1° | 0.0° |
| H05 | C05 | C06 | H06 | 0.0° | 0.0° |
