SWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.40Å | 1.33Å | |
| F2 | C2 | sing | 1.40Å | 1.33Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| S1 | C4 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C3 | sing | 1.71Å | 1.73Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | BR1 | sing | 1.97Å | 1.97Å | |
| N4 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.37Å | |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | N3 | doub | 1.30Å | 1.29Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.38Å | |
| C3 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| N3 | N2 | sing | 1.26Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | F2 | 106.1° | 109.5° |
| F1 | C2 | C1 | 110.7° | 109.4° |
| F1 | C2 | BR1 | 108.0° | 109.5° |
| F2 | C2 | C1 | 110.4° | 109.5° |
| F2 | C2 | BR1 | 107.8° | 109.5° |
| C6 | C7 | N4 | 123.9° | 120.9° |
| C7 | C6 | C5 | 118.5° | 119.0° |
| C7 | C6 | H1 | 120.7° | 120.6° |
| C6 | C7 | H2 | 118.0° | 119.5° |
| C7 | N4 | C8 | 116.9° | 122.1° |
| N4 | C7 | H2 | 118.0° | 119.6° |
| C6 | C5 | C4 | 120.8° | 121.0° |
| C6 | C5 | C9 | 118.2° | 118.1° |
| C5 | C6 | H1 | 120.8° | 120.5° |
| O1 | C1 | C2 | 121.1° | 120.0° |
| O1 | C1 | N1 | 123.8° | 120.0° |
| C4 | S1 | C3 | 86.5° | 89.4° |
| S1 | C4 | C5 | 122.9° | 126.1° |
| S1 | C4 | N3 | 113.7° | 107.7° |
| S1 | C3 | N1 | 125.5° | 125.6° |
| S1 | C3 | N2 | 114.5° | 108.8° |
| C1 | C2 | BR1 | 113.5° | 109.5° |
| C2 | C1 | N1 | 115.1° | 120.0° |
| N4 | C8 | C9 | 123.8° | 120.9° |
| N4 | C8 | H3 | 118.1° | 119.5° |
| C1 | N1 | C3 | 127.4° | 120.0° |
| C1 | N1 | H5 | 116.3° | 120.0° |
| C4 | C5 | C9 | 120.9° | 120.9° |
| C5 | C4 | N3 | 123.4° | 126.2° |
| C5 | C9 | C8 | 118.7° | 119.0° |
| C5 | C9 | H4 | 120.7° | 120.5° |
| C4 | N3 | N2 | 113.3° | 116.4° |
| C9 | C8 | H3 | 118.1° | 119.6° |
| C8 | C9 | H4 | 120.7° | 120.5° |
| N1 | C3 | N2 | 120.0° | 125.6° |
| C3 | N1 | H5 | 116.3° | 120.0° |
| C3 | N2 | N3 | 111.6° | 117.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | F2 | C1 | 120.0° | 120.0° |
| F1 | C2 | F2 | BR1 | 115.5° | 120.0° |
| F1 | C2 | C1 | O1 | 6.7° | 119.7° |
| F1 | C2 | C1 | BR1 | 121.7° | 120.0° |
| F1 | C2 | C1 | N1 | 173.6° | 60.0° |
| F2 | C2 | C1 | O1 | 123.9° | 120.3° |
| F2 | C2 | C1 | BR1 | 121.1° | 120.1° |
| F2 | C2 | C1 | N1 | 56.4° | 60.0° |
| C6 | C7 | N4 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | N4 | C8 | 0.7° | 0.3° |
| C7 | C6 | C5 | C4 | 179.8° | 179.9° |
| C7 | C6 | C5 | C9 | 0.1° | 0.3° |
| N4 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | N4 | C8 | C9 | 0.9° | 0.3° |
| N4 | C7 | C6 | H1 | 179.7° | 180.0° |
| C7 | N4 | C8 | H3 | 179.1° | 179.7° |
| C6 | C5 | C4 | S1 | 3.5° | 0.6° |
| C6 | C5 | C4 | C9 | 179.7° | 179.7° |
| C6 | C5 | C4 | N3 | 177.5° | 179.7° |
| C6 | C5 | C9 | C8 | 0.3° | 0.3° |
| C5 | C6 | C7 | H2 | 179.7° | 180.0° |
| C6 | C5 | C9 | H4 | 179.7° | 179.7° |
| O1 | C1 | C2 | N1 | 179.8° | 179.7° |
| O1 | C1 | C2 | BR1 | 115.0° | 0.3° |
| O1 | C1 | N1 | C3 | 22.1° | 0.3° |
| O1 | C1 | N1 | H5 | 157.9° | 179.7° |
| S1 | C4 | C5 | N3 | 179.0° | 179.7° |
| S1 | C4 | C5 | C9 | 176.2° | 179.7° |
| C4 | S1 | C3 | N1 | 174.4° | 180.0° |
| C4 | S1 | C3 | N2 | 6.2° | 0.3° |
| S1 | C4 | N3 | N2 | 3.0° | 0.3° |
| S1 | C3 | N1 | C1 | 1.6° | 179.7° |
| C3 | S1 | C4 | C5 | 175.9° | 180.0° |
| C3 | S1 | C4 | N3 | 5.0° | 0.3° |
| S1 | C3 | N1 | N2 | 179.4° | 179.7° |
| S1 | C3 | N2 | N3 | 5.8° | 0.2° |
| S1 | C3 | N1 | H5 | 178.4° | 0.2° |
| C2 | C1 | N1 | C3 | 158.1° | 180.0° |
| C2 | C1 | N1 | H5 | 21.8° | 0.0° |
| BR1 | C2 | C1 | N1 | 64.7° | 180.0° |
| N4 | C8 | C9 | C5 | 0.7° | 0.0° |
| N4 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | N4 | C7 | H2 | 179.3° | 179.7° |
| N4 | C8 | C9 | H4 | 179.3° | 179.9° |
| C1 | N1 | C3 | H5 | 180.0° | 180.0° |
| C1 | N1 | C3 | N2 | 177.8° | 0.0° |
| C4 | C5 | C9 | C8 | 180.0° | 180.0° |
| C5 | C4 | N3 | N2 | 177.9° | 180.0° |
| C4 | C5 | C6 | H1 | 0.2° | 0.1° |
| C4 | C5 | C9 | H4 | 0.1° | 0.0° |
| C9 | C5 | C4 | N3 | 2.8° | 0.1° |
| C5 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C5 | C6 | H1 | 179.9° | 179.8° |
| C5 | C9 | C8 | H3 | 179.3° | 180.0° |
| C4 | N3 | N2 | C3 | 1.8° | 0.0° |
| N1 | C3 | N2 | N3 | 174.7° | 179.9° |
| N2 | C3 | N1 | H5 | 2.2° | 179.9° |
| H1 | C6 | C7 | H2 | 0.3° | 0.0° |
| H3 | C8 | C9 | H4 | 0.7° | 0.1° |
