TKH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| N20 | C21 | sing | 1.34Å | 1.33Å | Aromatic |
| N20 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| F17 | C16 | sing | 1.35Å | 1.36Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.35Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.52Å | |
| C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | F14 | sing | 1.35Å | 1.37Å | |
| C22 | N10 | sing | 1.37Å | 1.31Å | Aromatic |
| N10 | C09 | sing | 1.40Å | 1.42Å | |
| C09 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C08 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| BR1 | C06 | sing | 1.89Å | 1.95Å | |
| C06 | C03 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | C04 | doub | 1.37Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.57Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C02 | O1 | doub | 1.21Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C16 | 119.9° | 120.2° |
| C18 | C19 | C12 | 118.8° | 119.9° |
| C19 | C18 | H8 | 120.1° | 119.9° |
| C18 | C19 | H9 | 120.6° | 120.0° |
| C18 | C16 | F17 | 120.6° | 119.9° |
| C18 | C16 | C15 | 120.6° | 120.2° |
| C16 | C18 | H8 | 120.1° | 119.9° |
| C19 | C12 | C11 | 119.2° | 120.1° |
| C19 | C12 | C13 | 121.9° | 119.7° |
| C12 | C19 | H9 | 120.6° | 120.1° |
| C21 | N20 | C11 | 107.1° | 109.3° |
| N20 | C21 | C22 | 110.4° | 108.5° |
| N20 | C21 | H10 | 124.8° | 125.7° |
| N20 | C11 | C12 | 124.4° | 125.8° |
| N20 | C11 | N10 | 106.6° | 108.3° |
| F17 | C16 | C15 | 118.8° | 119.9° |
| C16 | C15 | C13 | 119.6° | 120.1° |
| C16 | C15 | H7 | 120.2° | 119.9° |
| C21 | C22 | N10 | 104.5° | 107.0° |
| C22 | C21 | H10 | 124.8° | 125.8° |
| C21 | C22 | H11 | 127.8° | 126.5° |
| C11 | C12 | C13 | 118.9° | 120.1° |
| C12 | C11 | N10 | 129.0° | 125.8° |
| C12 | C13 | C15 | 119.2° | 119.8° |
| C12 | C13 | F14 | 119.5° | 120.1° |
| C11 | N10 | C22 | 111.4° | 106.9° |
| C11 | N10 | C09 | 126.2° | 126.6° |
| C15 | C13 | F14 | 121.3° | 120.1° |
| C13 | C15 | H7 | 120.2° | 120.0° |
| C22 | N10 | C09 | 122.4° | 126.5° |
| N10 | C22 | H11 | 127.7° | 126.5° |
| N10 | C09 | C08 | 120.3° | 119.9° |
| N10 | C09 | C05 | 121.4° | 119.9° |
| C08 | C09 | C05 | 118.3° | 120.2° |
| C09 | C08 | C06 | 122.4° | 120.0° |
| C09 | C08 | H6 | 118.8° | 120.0° |
| C09 | C05 | C04 | 120.4° | 120.3° |
| C09 | C05 | H5 | 119.8° | 119.9° |
| C08 | C06 | BR1 | 115.8° | 120.1° |
| C08 | C06 | C03 | 119.7° | 119.8° |
| C06 | C08 | H6 | 118.8° | 120.0° |
| BR1 | C06 | C03 | 124.5° | 120.1° |
| C06 | C03 | C04 | 117.1° | 119.7° |
| C06 | C03 | C02 | 123.8° | 120.2° |
| C05 | C04 | C03 | 122.0° | 120.0° |
| C05 | C04 | H4 | 119.0° | 120.0° |
| C04 | C05 | H5 | 119.8° | 119.9° |
| C04 | C03 | C02 | 119.1° | 120.1° |
| C03 | C04 | H4 | 119.0° | 120.0° |
| C03 | C02 | H1 | 99.5° | 120.0° |
| C03 | C02 | O1 | 161.0° | 120.0° |
| H1 | C02 | O1 | 99.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C16 | H8 | 180.0° | 179.5° |
| C18 | C19 | C12 | H9 | 180.0° | 179.4° |
| C19 | C18 | C16 | F17 | 179.5° | 179.7° |
| C19 | C18 | C16 | C15 | 1.2° | 0.2° |
| C18 | C19 | C12 | C11 | 179.6° | 179.7° |
| C18 | C19 | C12 | C13 | 0.6° | 0.5° |
| C16 | C18 | C19 | C12 | 0.8° | 0.5° |
| C18 | C16 | F17 | C15 | 178.3° | 180.0° |
| C18 | C16 | C15 | C13 | 1.3° | 0.1° |
| C18 | C16 | C15 | H7 | 178.8° | 180.0° |
| C16 | C18 | C19 | H9 | 179.2° | 180.0° |
| C19 | C12 | C11 | N20 | 59.8° | 132.0° |
| C19 | C12 | C11 | C13 | 179.8° | 179.7° |
| C19 | C12 | C11 | N10 | 121.9° | 47.7° |
| C19 | C12 | C13 | C15 | 0.7° | 0.2° |
| C19 | C12 | C13 | F14 | 179.8° | 179.8° |
| C12 | C19 | C18 | H8 | 179.2° | 180.0° |
| N20 | C21 | C22 | H10 | 180.0° | 179.7° |
| C21 | N20 | C11 | C12 | 179.4° | 179.8° |
| C21 | N20 | C11 | N10 | 0.7° | 0.0° |
| N20 | C21 | C22 | N10 | 0.1° | 0.3° |
| N20 | C21 | C22 | H11 | 179.9° | 179.7° |
| C11 | N20 | C21 | C22 | 0.5° | 0.2° |
| N20 | C11 | C12 | N10 | 178.3° | 179.7° |
| N20 | C11 | C12 | C13 | 120.1° | 47.7° |
| N20 | C11 | N10 | C22 | 0.7° | 0.2° |
| N20 | C11 | N10 | C09 | 180.0° | 179.7° |
| C11 | N20 | C21 | H10 | 179.4° | 179.9° |
| F17 | C16 | C15 | C13 | 179.6° | 180.0° |
| F17 | C16 | C15 | H7 | 0.4° | 0.0° |
| F17 | C16 | C18 | H8 | 0.5° | 0.2° |
| C16 | C15 | C13 | C12 | 1.0° | 0.1° |
| C16 | C15 | C13 | H7 | 180.0° | 179.9° |
| C16 | C15 | C13 | F14 | 179.9° | 179.9° |
| C15 | C16 | C18 | H8 | 178.9° | 179.7° |
| C21 | C22 | N10 | C11 | 0.3° | 0.4° |
| C21 | C22 | N10 | H11 | 180.0° | 180.0° |
| C21 | C22 | N10 | C09 | 179.7° | 179.6° |
| C11 | C12 | C13 | C15 | 179.5° | 180.0° |
| C11 | C12 | C13 | F14 | 0.3° | 0.0° |
| C12 | C11 | N10 | C22 | 179.2° | 180.0° |
| C12 | C11 | N10 | C09 | 1.4° | 0.0° |
| C11 | C12 | C19 | H9 | 0.4° | 0.3° |
| C13 | C12 | C11 | N10 | 58.2° | 132.6° |
| C12 | C13 | C15 | F14 | 179.1° | 180.0° |
| C12 | C13 | C15 | H7 | 179.0° | 180.0° |
| C13 | C12 | C19 | H9 | 179.4° | 180.0° |
| C11 | N10 | C22 | C09 | 179.4° | 180.0° |
| C11 | N10 | C09 | C08 | 52.7° | 124.3° |
| C11 | N10 | C09 | C05 | 128.4° | 56.1° |
| C11 | N10 | C22 | H11 | 179.7° | 179.7° |
| F14 | C13 | C15 | H7 | 0.1° | 0.0° |
| C22 | N10 | C09 | C08 | 126.5° | 55.7° |
| C22 | N10 | C09 | C05 | 52.4° | 123.9° |
| N10 | C22 | C21 | H10 | 179.9° | 180.0° |
| N10 | C09 | C08 | C05 | 178.9° | 179.7° |
| N10 | C09 | C08 | C06 | 178.9° | 180.0° |
| N10 | C09 | C05 | C04 | 179.2° | 180.0° |
| N10 | C09 | C05 | H5 | 0.7° | 0.0° |
| N10 | C09 | C08 | H6 | 1.2° | 0.0° |
| C09 | N10 | C22 | H11 | 0.3° | 0.4° |
| C09 | C08 | C06 | H6 | 180.0° | 180.0° |
| C09 | C08 | C06 | BR1 | 179.7° | 180.0° |
| C09 | C08 | C06 | C03 | 0.6° | 0.0° |
| C08 | C09 | C05 | C04 | 0.3° | 0.3° |
| C08 | C09 | C05 | H5 | 179.7° | 179.7° |
| C05 | C09 | C08 | C06 | 0.1° | 0.3° |
| C09 | C05 | C04 | H5 | 180.0° | 180.0° |
| C09 | C05 | C04 | C03 | 0.2° | 0.0° |
| C09 | C05 | C04 | H4 | 179.8° | 180.0° |
| C05 | C09 | C08 | H6 | 179.9° | 179.7° |
| C08 | C06 | BR1 | C03 | 179.1° | 180.0° |
| C08 | C06 | C03 | C04 | 0.7° | 0.3° |
| C08 | C06 | C03 | C02 | 179.0° | 180.0° |
| BR1 | C06 | C03 | C04 | 179.8° | 179.7° |
| BR1 | C06 | C03 | C02 | 0.0° | 0.0° |
| BR1 | C06 | C08 | H6 | 0.2° | 0.0° |
| C06 | C03 | C04 | C05 | 0.4° | 0.3° |
| C06 | C03 | C04 | C02 | 179.8° | 179.7° |
| C06 | C03 | C02 | H1 | 178.0° | 0.3° |
| C06 | C03 | C04 | H4 | 179.6° | 179.7° |
| C03 | C06 | C08 | H6 | 179.4° | 180.0° |
| C06 | C03 | C02 | O1 | 2.0° | 179.4° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 179.4° | 180.0° |
| C04 | C03 | C02 | H1 | 2.2° | 180.0° |
| C03 | C04 | C05 | H5 | 179.8° | 180.0° |
| C04 | C03 | C02 | O1 | 177.8° | 0.2° |
| C03 | C02 | H1 | O1 | 180.0° | 179.7° |
| C02 | C03 | C04 | H4 | 0.6° | 0.0° |
| H4 | C04 | C05 | H5 | 0.2° | 0.0° |
| H8 | C18 | C19 | H9 | 0.8° | 0.5° |
| H10 | C21 | C22 | H11 | 0.1° | 0.0° |
