WKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C11 | sing | 1.35Å | 1.30Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.51Å | 1.47Å | |
| C4 | N1 | sing | 1.47Å | 1.51Å | |
| C10 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| C9 | F1 | sing | 1.35Å | 1.27Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.35Å | 1.37Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C11 | C10 | 119.1° | 120.1° |
| F | C11 | C6 | 117.0° | 120.0° |
| C10 | C11 | C6 | 123.9° | 120.0° |
| C11 | C10 | C9 | 116.8° | 120.0° |
| C11 | C10 | H13 | 121.6° | 120.0° |
| C11 | C6 | C4 | 116.9° | 120.0° |
| C11 | C6 | C7 | 118.5° | 120.0° |
| C5 | C4 | C6 | 116.4° | 109.5° |
| C5 | C4 | N1 | 112.1° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C5 | C4 | H10 | 108.5° | 109.5° |
| C6 | C4 | N1 | 102.1° | 109.4° |
| C4 | C6 | C7 | 124.5° | 120.0° |
| C6 | C4 | H10 | 108.9° | 109.5° |
| C4 | N1 | C3 | 110.2° | 110.9° |
| C4 | N1 | H1 | 109.3° | 111.0° |
| N1 | C4 | H10 | 108.5° | 109.5° |
| C10 | C9 | F1 | 117.1° | 120.0° |
| C10 | C9 | C8 | 122.5° | 119.9° |
| C9 | C10 | H13 | 121.6° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.1° |
| C6 | C7 | H3 | 120.1° | 120.0° |
| N1 | C3 | C2 | 109.1° | 109.4° |
| C3 | N1 | H1 | 109.3° | 111.0° |
| N1 | C3 | H11 | 109.6° | 109.5° |
| N1 | C3 | H12 | 109.6° | 109.5° |
| C | C1 | N | 110.0° | 109.5° |
| C | C1 | H5 | 109.3° | 109.5° |
| C | C1 | H6 | 109.4° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | N | C2 | 126.0° | 120.0° |
| N | C1 | H5 | 109.3° | 109.5° |
| N | C1 | H6 | 109.3° | 109.4° |
| C1 | N | H14 | 117.0° | 120.0° |
| F1 | C9 | C8 | 120.3° | 120.0° |
| C9 | C8 | C7 | 118.5° | 120.0° |
| C9 | C8 | H4 | 120.7° | 120.0° |
| C3 | C2 | N | 118.1° | 120.0° |
| C3 | C2 | O | 116.7° | 120.0° |
| C2 | C3 | H11 | 109.6° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.4° |
| C8 | C7 | H3 | 120.2° | 119.9° |
| C7 | C8 | H4 | 120.8° | 120.0° |
| N | C2 | O | 125.2° | 120.0° |
| C2 | N | H14 | 117.0° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.4° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C11 | C10 | C6 | 179.2° | 179.2° |
| F | C11 | C6 | C4 | 2.5° | 0.3° |
| F | C11 | C10 | C9 | 178.4° | 180.0° |
| F | C11 | C6 | C7 | 177.6° | 179.8° |
| F | C11 | C10 | H13 | 1.6° | 0.5° |
| C10 | C11 | C6 | C4 | 178.3° | 179.5° |
| C11 | C10 | C9 | H13 | 180.0° | 179.5° |
| C10 | C11 | C6 | C7 | 1.6° | 0.6° |
| C11 | C10 | C9 | F1 | 179.8° | 179.4° |
| C11 | C10 | C9 | C8 | 0.9° | 0.6° |
| C11 | C6 | C4 | C5 | 117.2° | 85.0° |
| C11 | C6 | C4 | C7 | 179.9° | 180.0° |
| C11 | C6 | C4 | N1 | 120.4° | 155.0° |
| C6 | C11 | C10 | C9 | 0.8° | 0.8° |
| C11 | C6 | C7 | C8 | 0.6° | 0.1° |
| C11 | C6 | C7 | H3 | 179.5° | 179.8° |
| C11 | C6 | C4 | H10 | 5.8° | 35.0° |
| C6 | C11 | C10 | H13 | 179.2° | 179.7° |
| C5 | C4 | C6 | N1 | 122.4° | 120.0° |
| C5 | C4 | C6 | H10 | 123.0° | 120.0° |
| C5 | C4 | N1 | H10 | 119.8° | 120.1° |
| C5 | C4 | C6 | C7 | 62.7° | 94.9° |
| C5 | C4 | N1 | C3 | 23.3° | 85.1° |
| C5 | C4 | N1 | H1 | 143.5° | 38.9° |
| C4 | C5 | H7 | H8 | 120.0° | 120.1° |
| C4 | C5 | H7 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H9 | 120.0° | 120.0° |
| C6 | C4 | N1 | H10 | 114.9° | 120.0° |
| C6 | C4 | N1 | C3 | 102.0° | 155.0° |
| C4 | C6 | C7 | C8 | 179.3° | 180.0° |
| C6 | C4 | N1 | H1 | 18.2° | 81.1° |
| C4 | C6 | C7 | H3 | 0.7° | 0.2° |
| C6 | C4 | C5 | H7 | 180.0° | 60.1° |
| C6 | C4 | C5 | H8 | 60.0° | 60.0° |
| C6 | C4 | C5 | H9 | 60.0° | 180.0° |
| N1 | C4 | C6 | C7 | 59.7° | 25.0° |
| C4 | N1 | C3 | H1 | 120.1° | 124.0° |
| C4 | N1 | C3 | C2 | 143.6° | 180.0° |
| N1 | C4 | C5 | H7 | 63.0° | 180.0° |
| N1 | C4 | C5 | H8 | 177.0° | 59.9° |
| N1 | C4 | C5 | H9 | 57.0° | 60.1° |
| C4 | N1 | C3 | H11 | 96.4° | 60.0° |
| C4 | N1 | C3 | H12 | 23.7° | 60.1° |
| C10 | C9 | F1 | C8 | 178.9° | 180.0° |
| C10 | C9 | C8 | C7 | 1.9° | 0.1° |
| C10 | C9 | C8 | H4 | 178.1° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.2° |
| C6 | C7 | C8 | H3 | 180.0° | 179.8° |
| C6 | C7 | C8 | H4 | 178.9° | 179.8° |
| C7 | C6 | C4 | H10 | 174.3° | 145.0° |
| N1 | C3 | C2 | H11 | 120.0° | 120.0° |
| N1 | C3 | C2 | H12 | 120.0° | 119.9° |
| N1 | C3 | C2 | N | 44.5° | 180.0° |
| N1 | C3 | C2 | O | 138.5° | 0.0° |
| C3 | N1 | C4 | H10 | 143.1° | 35.0° |
| N1 | C3 | H11 | H12 | 120.2° | 120.0° |
| C | C1 | N | H5 | 120.1° | 120.0° |
| C | C1 | N | H6 | 120.1° | 120.0° |
| C | C1 | N | C2 | 171.7° | 180.0° |
| C | C1 | H5 | H6 | 119.8° | 120.0° |
| C | C1 | N | H14 | 8.3° | 0.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | N | C2 | C3 | 1.3° | 180.0° |
| C1 | N | C2 | H14 | 180.0° | 179.9° |
| C1 | N | C2 | O | 175.4° | 0.1° |
| N | C1 | H5 | H6 | 119.7° | 120.0° |
| N | C1 | C | H15 | 180.0° | 60.0° |
| N | C1 | C | H16 | 60.0° | 60.0° |
| N | C1 | C | H17 | 60.0° | 180.0° |
| F1 | C9 | C8 | C7 | 179.3° | 179.9° |
| F1 | C9 | C8 | H4 | 0.7° | 0.0° |
| F1 | C9 | C10 | H13 | 0.2° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 178.9° | 180.0° |
| C8 | C9 | C10 | H13 | 179.1° | 179.9° |
| C3 | C2 | N | O | 176.7° | 179.9° |
| C2 | C3 | N1 | H1 | 23.5° | 56.0° |
| C2 | C3 | H11 | H12 | 120.1° | 120.0° |
| C3 | C2 | N | H14 | 178.7° | 0.1° |
| C2 | N | C1 | H5 | 51.6° | 59.9° |
| C2 | N | C1 | H6 | 68.2° | 60.0° |
| N | C2 | C3 | H11 | 75.5° | 60.0° |
| N | C2 | C3 | H12 | 164.4° | 60.1° |
| O | C2 | C3 | H11 | 101.5° | 120.0° |
| O | C2 | C3 | H12 | 18.5° | 120.0° |
| O | C2 | N | H14 | 4.6° | 180.0° |
| H1 | N1 | C4 | H10 | 96.8° | 158.9° |
| H1 | N1 | C3 | H11 | 143.5° | 176.0° |
| H1 | N1 | C3 | H12 | 96.4° | 63.9° |
| H3 | C7 | C8 | H4 | 1.1° | 0.1° |
| H5 | C1 | N | H14 | 128.4° | 120.0° |
| H5 | C1 | C | H15 | 59.9° | 180.0° |
| H5 | C1 | C | H16 | 60.1° | 60.0° |
| H5 | C1 | C | H17 | 179.9° | 60.0° |
| H6 | C1 | N | H14 | 111.8° | 120.0° |
| H6 | C1 | C | H15 | 59.9° | 60.0° |
| H6 | C1 | C | H16 | 179.9° | 180.0° |
| H6 | C1 | C | H17 | 60.1° | 60.0° |
| H7 | C5 | H8 | H9 | 120.0° | 119.9° |
| H7 | C5 | C4 | H10 | 56.8° | 59.9° |
| H8 | C5 | C4 | H10 | 63.2° | 180.0° |
| H9 | C5 | C4 | H10 | 176.8° | 60.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
