OQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C9 | sing | 1.89Å | 1.91Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | N4 | doub | 1.30Å | 1.27Å | |
| N4 | N3 | sing | 1.40Å | 1.41Å | |
| F2 | C1 | sing | 1.40Å | 1.32Å | |
| N3 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.37Å | 1.37Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.73Å | |
| F1 | C1 | sing | 1.40Å | 1.32Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C1 | F3 | sing | 1.40Å | 1.33Å | |
| C3 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| S1 | H6 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C9 | C8 | 119.0° | 119.9° |
| BR1 | C9 | C10 | 120.2° | 119.9° |
| C7 | C8 | C9 | 119.3° | 120.3° |
| C8 | C7 | C6 | 120.5° | 120.2° |
| C8 | C7 | H3 | 119.7° | 119.9° |
| C7 | C8 | H4 | 120.4° | 119.9° |
| C8 | C9 | C10 | 120.9° | 120.2° |
| C9 | C8 | H4 | 120.4° | 119.9° |
| C7 | C6 | C5 | 120.3° | 119.8° |
| C7 | C6 | H2 | 119.9° | 120.1° |
| C6 | C7 | H3 | 119.7° | 119.9° |
| C9 | C10 | C5 | 120.0° | 119.8° |
| C9 | C10 | H5 | 120.0° | 120.1° |
| C6 | C5 | C10 | 119.0° | 119.7° |
| C6 | C5 | C4 | 120.4° | 120.1° |
| C5 | C6 | H2 | 119.8° | 120.1° |
| C10 | C5 | C4 | 120.5° | 120.1° |
| C5 | C10 | H5 | 120.0° | 120.1° |
| C5 | C4 | N4 | 121.9° | 120.0° |
| C5 | C4 | H1 | 119.0° | 120.0° |
| C4 | N4 | N3 | 121.0° | 120.0° |
| N4 | C4 | H1 | 119.1° | 120.0° |
| N4 | N3 | C3 | 129.0° | 127.2° |
| N4 | N3 | C2 | 128.3° | 127.2° |
| F2 | C1 | F1 | 107.0° | 109.5° |
| F2 | C1 | C2 | 111.6° | 109.5° |
| F2 | C1 | F3 | 107.2° | 109.5° |
| C3 | N3 | C2 | 102.7° | 105.6° |
| N3 | C3 | S1 | 122.8° | 126.5° |
| N3 | C3 | N2 | 111.6° | 107.0° |
| N3 | C2 | C1 | 124.1° | 126.4° |
| N3 | C2 | N1 | 112.1° | 107.3° |
| S1 | C3 | N2 | 125.5° | 126.5° |
| C3 | S1 | H6 | 102.0° | 100.0° |
| F1 | C1 | C2 | 111.9° | 109.5° |
| F1 | C1 | F3 | 106.8° | 109.5° |
| C2 | C1 | F3 | 112.1° | 109.4° |
| C1 | C2 | N1 | 123.8° | 126.3° |
| C3 | N2 | N1 | 106.7° | 109.9° |
| C2 | N1 | N2 | 106.9° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C9 | C8 | C7 | 180.0° | 180.0° |
| BR1 | C9 | C8 | C10 | 178.9° | 179.8° |
| BR1 | C9 | C10 | C5 | 179.4° | 179.7° |
| BR1 | C9 | C8 | H4 | 0.0° | 0.0° |
| BR1 | C9 | C10 | H5 | 0.6° | 0.3° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.1° | 0.3° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H2 | 179.8° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | C10 | C5 | 1.7° | 0.5° |
| C9 | C8 | C7 | H3 | 179.7° | 180.0° |
| C8 | C9 | C10 | H5 | 178.3° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 0.8° | 0.3° |
| C7 | C6 | C5 | C4 | 179.1° | 180.0° |
| C6 | C7 | C8 | H4 | 179.6° | 180.0° |
| C9 | C10 | C5 | C6 | 1.6° | 0.5° |
| C9 | C10 | C5 | H5 | 180.0° | 179.5° |
| C9 | C10 | C5 | C4 | 179.9° | 179.7° |
| C10 | C9 | C8 | H4 | 178.9° | 179.8° |
| C6 | C5 | C10 | C4 | 178.3° | 179.7° |
| C6 | C5 | C4 | N4 | 17.5° | 180.0° |
| C6 | C5 | C4 | H1 | 162.5° | 0.3° |
| C5 | C6 | C7 | H3 | 179.8° | 180.0° |
| C6 | C5 | C10 | H5 | 178.4° | 180.0° |
| C10 | C5 | C4 | N4 | 164.3° | 0.3° |
| C10 | C5 | C4 | H1 | 15.8° | 179.4° |
| C10 | C5 | C6 | H2 | 179.2° | 179.8° |
| C5 | C4 | N4 | H1 | 180.0° | 179.7° |
| C5 | C4 | N4 | N3 | 177.9° | 179.7° |
| C4 | C5 | C6 | H2 | 0.9° | 0.1° |
| C4 | C5 | C10 | H5 | 0.1° | 0.3° |
| C4 | N4 | N3 | C3 | 38.9° | 90.0° |
| C4 | N4 | N3 | C2 | 142.7° | 90.0° |
| N4 | N3 | C3 | C2 | 178.7° | 180.0° |
| N4 | N3 | C3 | S1 | 1.8° | 0.0° |
| N4 | N3 | C2 | C1 | 1.4° | 0.0° |
| N4 | N3 | C3 | N2 | 179.2° | 180.0° |
| N4 | N3 | C2 | N1 | 178.7° | 180.0° |
| N3 | N4 | C4 | H1 | 2.1° | 0.0° |
| F2 | C1 | C2 | N3 | 68.9° | 75.0° |
| F2 | C1 | F1 | C2 | 122.5° | 120.0° |
| F2 | C1 | F1 | F3 | 114.5° | 120.0° |
| F2 | C1 | C2 | F3 | 120.2° | 120.0° |
| F2 | C1 | C2 | N1 | 114.1° | 105.0° |
| N3 | C3 | S1 | N2 | 177.0° | 180.0° |
| C3 | N3 | C2 | C1 | 179.8° | 180.0° |
| C3 | N3 | C2 | N1 | 2.6° | 0.0° |
| N3 | C3 | N2 | N1 | 0.8° | 0.0° |
| N3 | C3 | S1 | H6 | 177.0° | 90.0° |
| C2 | N3 | C3 | S1 | 179.4° | 180.0° |
| N3 | C2 | C1 | F1 | 50.9° | 165.0° |
| N3 | C2 | C1 | N1 | 176.9° | 180.0° |
| N3 | C2 | C1 | F3 | 170.8° | 45.0° |
| C2 | N3 | C3 | N2 | 2.0° | 0.0° |
| N3 | C2 | N1 | N2 | 2.2° | 0.0° |
| S1 | C3 | N2 | N1 | 178.1° | 180.0° |
| F1 | C1 | C2 | F3 | 119.9° | 120.0° |
| F1 | C1 | C2 | N1 | 126.0° | 15.0° |
| C1 | C2 | N1 | N2 | 179.4° | 180.0° |
| F3 | C1 | C2 | N1 | 6.1° | 135.0° |
| C3 | N2 | N1 | C2 | 0.8° | 0.0° |
| N2 | C3 | S1 | H6 | 0.0° | 90.0° |
| H2 | C6 | C7 | H3 | 0.2° | 0.1° |
| H3 | C7 | C8 | H4 | 0.4° | 0.1° |
