TJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.47Å | 1.55Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C05 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | BR1 | sing | 1.89Å | 1.95Å | |
| C06 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | N10 | sing | 1.40Å | 1.47Å | |
| C22 | N10 | sing | 1.37Å | 1.31Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.36Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.35Å | Aromatic |
| C21 | N20 | sing | 1.34Å | 1.30Å | Aromatic |
| C11 | N20 | doub | 1.31Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.51Å | |
| BR2 | C17 | sing | 1.89Å | 1.93Å | |
| C19 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | F14 | sing | 1.35Å | 1.37Å | |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C16 | 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 | 1.50Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 118.2° | 120.1° |
| C02 | C03 | C06 | 124.2° | 120.1° |
| C03 | C02 | H1 | 96.0° | 120.0° |
| C03 | C02 | O1 | 168.0° | 120.0° |
| C03 | C04 | C05 | 121.8° | 119.9° |
| C04 | C03 | C06 | 117.6° | 119.8° |
| C03 | C04 | H4 | 119.1° | 120.0° |
| C04 | C05 | C09 | 121.2° | 120.1° |
| C05 | C04 | H4 | 119.1° | 120.1° |
| C04 | C05 | H5 | 119.4° | 120.0° |
| C03 | C06 | BR1 | 122.7° | 120.1° |
| C03 | C06 | C08 | 120.1° | 119.8° |
| C05 | C09 | C08 | 117.5° | 120.3° |
| C05 | C09 | N10 | 118.7° | 119.9° |
| C09 | C05 | H5 | 119.4° | 119.9° |
| BR1 | C06 | C08 | 117.2° | 120.1° |
| C06 | C08 | C09 | 121.6° | 120.1° |
| C06 | C08 | H6 | 119.2° | 119.9° |
| C08 | C09 | N10 | 123.7° | 119.9° |
| C09 | C08 | H6 | 119.2° | 120.0° |
| C09 | N10 | C22 | 119.5° | 126.5° |
| C09 | N10 | C11 | 134.9° | 126.5° |
| N10 | C22 | C21 | 109.9° | 107.0° |
| C22 | N10 | C11 | 105.5° | 106.9° |
| N10 | C22 | H11 | 125.1° | 126.5° |
| C22 | C21 | N20 | 107.8° | 108.5° |
| C22 | C21 | H10 | 126.1° | 125.7° |
| C21 | C22 | H11 | 125.0° | 126.5° |
| N10 | C11 | N20 | 109.2° | 108.3° |
| N10 | C11 | C12 | 131.5° | 125.9° |
| C21 | N20 | C11 | 107.5° | 109.3° |
| N20 | C21 | H10 | 126.1° | 125.8° |
| N20 | C11 | C12 | 119.3° | 125.9° |
| C11 | C12 | C19 | 118.7° | 120.1° |
| C11 | C12 | C13 | 119.8° | 120.2° |
| BR2 | C17 | C19 | 118.9° | 119.9° |
| BR2 | C17 | C16 | 120.7° | 119.9° |
| C12 | C19 | C17 | 118.8° | 119.9° |
| C19 | C12 | C13 | 121.5° | 119.7° |
| C12 | C19 | H9 | 120.6° | 120.1° |
| C19 | C17 | C16 | 120.4° | 120.1° |
| C17 | C19 | H9 | 120.6° | 120.1° |
| C12 | C13 | F14 | 122.1° | 120.1° |
| C12 | C13 | C15 | 119.3° | 119.8° |
| C17 | C16 | C15 | 120.8° | 120.3° |
| C17 | C16 | H8 | 119.6° | 119.8° |
| F14 | C13 | C15 | 118.6° | 120.1° |
| C13 | C15 | C16 | 119.2° | 120.1° |
| C13 | C15 | H7 | 120.4° | 119.9° |
| C16 | C15 | H7 | 120.4° | 119.9° |
| C15 | C16 | H8 | 119.6° | 119.8° |
| H1 | C02 | O1 | 96.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | C06 | 179.7° | 179.7° |
| C02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C02 | C03 | C06 | BR1 | 0.3° | 0.0° |
| C02 | C03 | C06 | C08 | 179.5° | 180.0° |
| C03 | C02 | H1 | O1 | 180.0° | 179.7° |
| C02 | C03 | C04 | H4 | 0.3° | 0.1° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | C09 | 0.9° | 0.0° |
| C04 | C03 | C06 | BR1 | 180.0° | 179.7° |
| C04 | C03 | C06 | C08 | 0.2° | 0.3° |
| C04 | C03 | C02 | H1 | 127.6° | 0.3° |
| C03 | C04 | C05 | H5 | 179.1° | 180.0° |
| C04 | C03 | C02 | O1 | 52.4° | 180.0° |
| C05 | C04 | C03 | C06 | 0.0° | 0.3° |
| C04 | C05 | C09 | H5 | 180.0° | 180.0° |
| C04 | C05 | C09 | C08 | 1.6° | 0.3° |
| C04 | C05 | C09 | N10 | 178.0° | 180.0° |
| C03 | C06 | BR1 | C08 | 179.8° | 180.0° |
| C03 | C06 | C08 | C09 | 0.6° | 0.1° |
| C06 | C03 | C02 | H1 | 52.7° | 180.0° |
| C06 | C03 | C04 | H4 | 179.9° | 179.7° |
| C03 | C06 | C08 | H6 | 179.5° | 179.9° |
| C06 | C03 | C02 | O1 | 127.3° | 0.3° |
| C05 | C09 | C08 | C06 | 1.4° | 0.4° |
| C05 | C09 | C08 | N10 | 176.3° | 179.6° |
| C05 | C09 | N10 | C22 | 46.4° | 55.8° |
| C05 | C09 | N10 | C11 | 135.2° | 124.3° |
| C09 | C05 | C04 | H4 | 179.2° | 179.9° |
| C05 | C09 | C08 | H6 | 178.6° | 179.7° |
| BR1 | C06 | C08 | C09 | 179.3° | 179.9° |
| BR1 | C06 | C08 | H6 | 0.7° | 0.1° |
| C06 | C08 | C09 | H6 | 180.0° | 179.9° |
| C06 | C08 | C09 | N10 | 177.7° | 180.0° |
| C08 | C09 | N10 | C22 | 129.8° | 124.6° |
| C08 | C09 | N10 | C11 | 48.6° | 55.3° |
| C08 | C09 | C05 | H5 | 178.4° | 179.6° |
| C09 | N10 | C22 | C11 | 178.8° | 179.9° |
| C09 | N10 | C22 | C21 | 179.7° | 179.7° |
| C09 | N10 | C11 | N20 | 179.9° | 179.9° |
| C09 | N10 | C11 | C12 | 1.9° | 0.3° |
| N10 | C09 | C05 | H5 | 1.9° | 0.0° |
| N10 | C09 | C08 | H6 | 2.3° | 0.1° |
| C09 | N10 | C22 | H11 | 0.3° | 0.2° |
| N10 | C22 | C21 | H11 | 180.0° | 179.8° |
| N10 | C22 | C21 | N20 | 0.1° | 0.4° |
| C22 | N10 | C11 | N20 | 1.4° | 0.0° |
| C22 | N10 | C11 | C12 | 179.5° | 179.8° |
| N10 | C22 | C21 | H10 | 179.9° | 180.0° |
| C21 | C22 | N10 | C11 | 0.9° | 0.2° |
| C22 | C21 | N20 | H10 | 180.0° | 179.6° |
| C22 | C21 | N20 | C11 | 0.8° | 0.4° |
| N10 | C11 | N20 | C21 | 1.3° | 0.3° |
| N10 | C11 | N20 | C12 | 178.4° | 179.8° |
| N10 | C11 | C12 | C19 | 40.6° | 47.5° |
| N10 | C11 | C12 | C13 | 141.9° | 132.8° |
| C11 | N10 | C22 | H11 | 179.1° | 179.9° |
| C21 | N20 | C11 | C12 | 179.8° | 179.9° |
| N20 | C21 | C22 | H11 | 179.9° | 179.8° |
| N20 | C11 | C12 | C19 | 137.4° | 132.3° |
| N20 | C11 | C12 | C13 | 40.1° | 47.4° |
| C11 | N20 | C21 | H10 | 179.2° | 180.0° |
| C11 | C12 | C19 | C13 | 177.5° | 179.7° |
| C11 | C12 | C19 | C17 | 178.8° | 179.7° |
| C11 | C12 | C13 | F14 | 1.9° | 0.0° |
| C11 | C12 | C13 | C15 | 178.7° | 180.0° |
| C11 | C12 | C19 | H9 | 1.2° | 0.0° |
| BR2 | C17 | C19 | C12 | 179.2° | 179.7° |
| BR2 | C17 | C19 | C16 | 180.0° | 179.7° |
| BR2 | C17 | C16 | C15 | 179.9° | 180.0° |
| BR2 | C17 | C16 | H8 | 0.1° | 0.0° |
| BR2 | C17 | C19 | H9 | 0.8° | 0.0° |
| C12 | C19 | C17 | H9 | 180.0° | 179.6° |
| C12 | C19 | C17 | C16 | 0.8° | 0.6° |
| C19 | C12 | C13 | F14 | 179.3° | 179.7° |
| C19 | C12 | C13 | C15 | 1.3° | 0.2° |
| C17 | C19 | C12 | C13 | 1.4° | 0.6° |
| C19 | C17 | C16 | C15 | 0.1° | 0.3° |
| C19 | C17 | C16 | H8 | 179.9° | 179.7° |
| C12 | C13 | F14 | C15 | 179.4° | 180.0° |
| C12 | C13 | C15 | C16 | 0.6° | 0.1° |
| C12 | C13 | C15 | H7 | 179.4° | 180.0° |
| C13 | C12 | C19 | H9 | 178.7° | 179.8° |
| C17 | C16 | C15 | C13 | 0.1° | 0.0° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | H7 | 180.0° | 179.9° |
| C16 | C17 | C19 | H9 | 179.3° | 179.7° |
| F14 | C13 | C15 | C16 | 179.9° | 180.0° |
| F14 | C13 | C15 | H7 | 0.0° | 0.1° |
| C13 | C15 | C16 | H7 | 180.0° | 179.9° |
| C13 | C15 | C16 | H8 | 179.9° | 179.9° |
| H4 | C04 | C05 | H5 | 0.9° | 0.1° |
| H7 | C15 | C16 | H8 | 0.0° | 0.0° |
| H10 | C21 | C22 | H11 | 0.1° | 0.2° |
