TJ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.51Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| F2 | C | sing | 1.40Å | 1.34Å | |
| O | C7 | doub | 1.22Å | 1.22Å | |
| C7 | N | sing | 1.35Å | 1.34Å | |
| C | F1 | sing | 1.40Å | 1.32Å | |
| C | F | sing | 1.40Å | 1.32Å | |
| N | C11 | sing | 1.47Å | 1.46Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.50Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | O1 | doub | 1.21Å | 1.22Å | |
| C10 | N1 | sing | 1.33Å | 1.32Å | |
| C9 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C4 | C3 | C2 | 120.4° | 120.3° |
| C3 | C4 | H2 | 119.8° | 119.9° |
| C4 | C3 | H9 | 119.8° | 119.9° |
| C4 | C5 | C6 | 120.0° | 119.8° |
| C5 | C4 | H2 | 119.8° | 119.9° |
| C4 | C5 | H3 | 120.0° | 120.1° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C3 | C2 | H8 | 119.8° | 119.9° |
| C2 | C3 | H9 | 119.8° | 119.8° |
| C5 | C6 | C1 | 119.7° | 119.7° |
| C5 | C6 | C7 | 118.0° | 120.1° |
| C6 | C5 | H3 | 120.0° | 120.1° |
| C2 | C1 | C6 | 119.1° | 119.9° |
| C2 | C1 | C | 118.4° | 120.0° |
| C1 | C2 | H8 | 119.8° | 120.0° |
| C1 | C6 | C7 | 122.2° | 120.1° |
| C6 | C1 | C | 122.4° | 120.1° |
| C6 | C7 | O | 119.2° | 120.0° |
| C6 | C7 | N | 118.8° | 120.0° |
| C1 | C | F2 | 113.2° | 109.5° |
| C1 | C | F1 | 113.2° | 109.5° |
| C1 | C | F | 112.4° | 109.5° |
| F2 | C | F1 | 106.1° | 109.5° |
| F2 | C | F | 106.3° | 109.5° |
| O | C7 | N | 122.0° | 120.0° |
| C7 | N | C11 | 121.5° | 121.4° |
| C7 | N | C8 | 120.0° | 121.2° |
| F1 | C | F | 105.0° | 109.4° |
| C11 | N | C8 | 118.4° | 117.4° |
| N | C11 | C10 | 111.4° | 108.9° |
| N | C11 | H6 | 109.0° | 109.6° |
| N | C11 | H7 | 109.0° | 109.6° |
| N | C8 | C9 | 116.6° | 108.2° |
| N | C8 | H4 | 107.7° | 109.7° |
| N | C8 | H5 | 107.7° | 109.7° |
| C11 | C10 | O1 | 120.2° | 118.5° |
| C11 | C10 | N1 | 117.3° | 123.0° |
| C10 | C11 | H6 | 109.0° | 109.6° |
| C10 | C11 | H7 | 109.0° | 109.5° |
| C8 | C9 | N1 | 111.9° | 110.8° |
| C9 | C8 | H4 | 107.7° | 109.8° |
| C9 | C8 | H5 | 107.7° | 109.7° |
| C8 | C9 | H10 | 108.8° | 109.3° |
| C8 | C9 | H11 | 108.9° | 109.2° |
| O1 | C10 | N1 | 122.4° | 118.5° |
| C10 | N1 | C9 | 125.8° | 124.6° |
| C10 | N1 | H1 | 117.1° | 117.7° |
| C9 | N1 | H1 | 117.1° | 117.7° |
| N1 | C9 | H10 | 108.9° | 109.2° |
| N1 | C9 | H11 | 108.9° | 109.2° |
| H4 | C8 | H5 | 109.4° | 109.7° |
| H6 | C11 | H7 | 109.5° | 109.7° |
| H10 | C9 | H11 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.1° |
| C3 | C4 | C5 | H3 | 179.6° | 179.9° |
| C4 | C3 | C2 | H8 | 179.1° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.4° | 0.0° |
| C4 | C5 | C6 | C7 | 175.4° | 180.0° |
| C5 | C4 | C3 | H9 | 179.3° | 179.9° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.0° | 0.1° |
| C3 | C2 | C1 | C | 178.3° | 180.0° |
| C2 | C3 | C4 | H2 | 179.3° | 179.7° |
| C5 | C6 | C1 | C2 | 1.2° | 0.1° |
| C5 | C6 | C1 | C7 | 176.6° | 180.0° |
| C5 | C6 | C1 | C | 177.1° | 180.0° |
| C5 | C6 | C7 | O | 90.1° | 126.4° |
| C5 | C6 | C7 | N | 90.1° | 53.6° |
| C6 | C5 | C4 | H2 | 179.6° | 179.7° |
| C2 | C1 | C6 | C | 178.3° | 179.9° |
| C2 | C1 | C6 | C7 | 175.4° | 180.0° |
| C2 | C1 | C | F2 | 16.1° | 120.0° |
| C2 | C1 | C | F1 | 136.9° | 0.0° |
| C2 | C1 | C | F | 104.4° | 120.0° |
| C1 | C2 | C3 | H9 | 179.1° | 180.0° |
| C6 | C1 | C | F2 | 165.6° | 60.0° |
| C1 | C6 | C7 | O | 86.5° | 53.6° |
| C1 | C6 | C7 | N | 93.2° | 126.4° |
| C6 | C1 | C | F1 | 44.8° | 179.9° |
| C6 | C1 | C | F | 73.9° | 60.0° |
| C1 | C6 | C5 | H3 | 178.7° | 179.9° |
| C6 | C1 | C2 | H8 | 180.0° | 180.0° |
| C7 | C6 | C1 | C | 6.3° | 0.0° |
| C6 | C7 | O | N | 179.8° | 180.0° |
| C6 | C7 | N | C11 | 3.4° | 4.5° |
| C6 | C7 | N | C8 | 179.2° | 175.4° |
| C7 | C6 | C5 | H3 | 4.6° | 0.1° |
| C1 | C | F2 | F1 | 124.7° | 120.0° |
| C1 | C | F2 | F | 123.8° | 120.0° |
| C1 | C | F1 | F | 122.9° | 120.0° |
| C | C1 | C2 | H8 | 1.7° | 0.1° |
| F2 | C | F1 | F | 112.3° | 120.0° |
| O | C7 | N | C11 | 176.8° | 175.5° |
| O | C7 | N | C8 | 0.6° | 4.6° |
| C7 | N | C11 | C8 | 177.4° | 179.8° |
| C7 | N | C11 | C10 | 141.5° | 137.3° |
| C7 | N | C8 | C9 | 172.1° | 118.5° |
| C7 | N | C8 | H4 | 66.8° | 121.8° |
| C7 | N | C8 | H5 | 51.1° | 1.2° |
| C7 | N | C11 | H6 | 21.3° | 102.9° |
| C7 | N | C11 | H7 | 98.2° | 17.5° |
| N | C11 | C10 | H6 | 120.3° | 119.8° |
| N | C11 | C10 | H7 | 120.3° | 119.8° |
| C11 | N | C8 | C9 | 10.5° | 61.3° |
| N | C11 | C10 | O1 | 139.2° | 167.3° |
| N | C11 | C10 | N1 | 38.8° | 12.8° |
| C11 | N | C8 | H4 | 110.6° | 58.4° |
| C11 | N | C8 | H5 | 131.5° | 179.0° |
| N | C11 | H6 | H7 | 119.1° | 120.3° |
| C8 | N | C11 | C10 | 41.1° | 42.6° |
| N | C8 | C9 | H4 | 121.0° | 119.7° |
| N | C8 | C9 | H5 | 121.0° | 119.7° |
| N | C8 | C9 | N1 | 23.0° | 46.8° |
| N | C8 | H4 | H5 | 116.8° | 120.6° |
| C8 | N | C11 | H6 | 161.3° | 77.3° |
| C8 | N | C11 | H7 | 79.2° | 162.4° |
| N | C8 | C9 | H10 | 97.4° | 73.6° |
| N | C8 | C9 | H11 | 143.3° | 167.1° |
| C11 | C10 | O1 | N1 | 177.8° | 179.9° |
| C11 | C10 | N1 | C9 | 4.2° | 4.7° |
| C11 | C10 | N1 | H1 | 175.8° | 175.7° |
| C10 | C11 | H6 | H7 | 119.1° | 120.3° |
| C8 | C9 | N1 | C10 | 27.4° | 22.3° |
| C8 | C9 | N1 | H10 | 120.3° | 120.4° |
| C8 | C9 | N1 | H11 | 120.4° | 120.3° |
| C8 | C9 | N1 | H1 | 152.6° | 158.1° |
| C9 | C8 | H4 | H5 | 116.8° | 120.6° |
| C8 | C9 | H10 | H11 | 118.9° | 119.4° |
| O1 | C10 | N1 | C9 | 173.7° | 175.4° |
| O1 | C10 | N1 | H1 | 6.3° | 4.2° |
| O1 | C10 | C11 | H6 | 18.9° | 72.9° |
| O1 | C10 | C11 | H7 | 100.5° | 47.5° |
| C10 | N1 | C9 | H1 | 180.0° | 179.6° |
| N1 | C10 | C11 | H6 | 159.0° | 107.0° |
| N1 | C10 | C11 | H7 | 81.5° | 132.6° |
| C10 | N1 | C9 | H10 | 92.9° | 98.1° |
| C10 | N1 | C9 | H11 | 147.8° | 142.6° |
| N1 | C9 | C8 | H4 | 144.0° | 72.9° |
| N1 | C9 | C8 | H5 | 98.1° | 166.5° |
| N1 | C9 | H10 | H11 | 118.9° | 119.3° |
| H1 | N1 | C9 | H10 | 87.0° | 81.5° |
| H1 | N1 | C9 | H11 | 32.2° | 37.8° |
| H2 | C4 | C5 | H3 | 0.4° | 0.4° |
| H2 | C4 | C3 | H9 | 0.7° | 0.2° |
| H4 | C8 | C9 | H10 | 23.6° | 166.7° |
| H4 | C8 | C9 | H11 | 95.6° | 47.4° |
| H5 | C8 | C9 | H10 | 141.6° | 46.1° |
| H5 | C8 | C9 | H11 | 22.3° | 73.2° |
| H8 | C2 | C3 | H9 | 0.9° | 0.1° |
