7II
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | S1 | sing | 1.81Å | 1.78Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| N1 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | F1 | sing | 1.40Å | 1.31Å | |
| C8 | F2 | sing | 1.40Å | 1.31Å | |
| C8 | F3 | sing | 1.40Å | 1.31Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | N2 | doub | 1.49Å | 1.60Å | |
| S1 | C10 | sing | 1.81Å | 1.76Å | |
| N2 | C9 | sing | 1.36Å | 1.16Å | |
| C9 | N3 | trip | 1.14Å | 1.15Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.6° | 109.5° |
| C1 | C2 | S1 | 112.8° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 105.7° | 109.4° |
| C3 | C2 | S1 | 113.2° | 109.5° |
| C2 | C3 | C4 | 120.9° | 120.4° |
| C2 | C3 | C7 | 121.7° | 120.4° |
| C3 | C2 | H4 | 105.8° | 109.5° |
| C2 | S1 | O1 | 108.6° | 113.5° |
| C2 | S1 | N2 | 105.2° | 107.5° |
| C2 | S1 | C10 | 111.6° | 107.1° |
| S1 | C2 | H4 | 103.4° | 109.5° |
| C4 | C3 | C7 | 117.3° | 119.2° |
| C3 | C4 | C5 | 119.8° | 118.4° |
| C3 | C4 | H5 | 120.1° | 120.7° |
| C3 | C7 | N1 | 123.7° | 120.7° |
| C3 | C7 | H7 | 118.1° | 119.7° |
| C4 | C5 | C6 | 118.5° | 119.2° |
| C5 | C4 | H5 | 120.1° | 120.8° |
| C4 | C5 | H6 | 120.7° | 120.4° |
| C5 | C6 | N1 | 122.7° | 120.8° |
| C5 | C6 | C8 | 121.2° | 119.6° |
| C6 | C5 | H6 | 120.8° | 120.4° |
| N1 | C6 | C8 | 116.1° | 119.6° |
| C6 | N1 | C7 | 117.8° | 121.8° |
| C6 | C8 | F1 | 112.7° | 109.5° |
| C6 | C8 | F2 | 112.3° | 109.4° |
| C6 | C8 | F3 | 112.6° | 109.5° |
| N1 | C7 | H7 | 118.1° | 119.6° |
| F1 | C8 | F2 | 106.4° | 109.5° |
| F1 | C8 | F3 | 106.2° | 109.5° |
| F2 | C8 | F3 | 106.2° | 109.5° |
| O1 | S1 | N2 | 116.8° | 107.3° |
| O1 | S1 | C10 | 106.4° | 113.5° |
| N2 | S1 | C10 | 108.2° | 107.5° |
| S1 | N2 | C9 | 119.4° | 120.0° |
| S1 | C10 | H10 | 109.5° | 109.5° |
| S1 | C10 | H8 | 109.5° | 109.5° |
| S1 | C10 | H9 | 109.5° | 109.5° |
| N2 | C9 | N3 | 173.5° | 180.0° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H10 | C10 | H8 | 109.4° | 109.4° |
| H10 | C10 | H9 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | S1 | 131.4° | 120.0° |
| C1 | C2 | C3 | H4 | 116.1° | 119.9° |
| C1 | C2 | S1 | H4 | 113.7° | 119.9° |
| C1 | C2 | C3 | C4 | 33.3° | 120.0° |
| C1 | C2 | C3 | C7 | 142.5° | 59.8° |
| C1 | C2 | S1 | O1 | 151.6° | 58.5° |
| C1 | C2 | S1 | N2 | 82.6° | 60.0° |
| C1 | C2 | S1 | C10 | 34.6° | 175.3° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C3 | C2 | S1 | H4 | 114.0° | 120.1° |
| C2 | C3 | C4 | C7 | 176.0° | 179.8° |
| C2 | C3 | C4 | C5 | 178.1° | 180.0° |
| C2 | C3 | C7 | N1 | 178.3° | 179.7° |
| C3 | C2 | S1 | O1 | 76.1° | 61.5° |
| C3 | C2 | S1 | N2 | 49.7° | 180.0° |
| C3 | C2 | S1 | C10 | 166.8° | 64.7° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | C4 | H5 | 1.9° | 0.0° |
| C2 | C3 | C7 | H7 | 1.7° | 0.0° |
| S1 | C2 | C3 | C4 | 98.1° | 120.0° |
| S1 | C2 | C3 | C7 | 86.1° | 60.2° |
| C2 | S1 | O1 | N2 | 118.7° | 118.6° |
| C2 | S1 | O1 | C10 | 120.3° | 122.7° |
| C2 | S1 | N2 | C10 | 119.5° | 115.1° |
| C2 | S1 | N2 | C9 | 172.9° | 180.0° |
| S1 | C2 | C1 | H3 | 48.4° | 59.9° |
| S1 | C2 | C1 | H1 | 71.5° | 60.0° |
| S1 | C2 | C1 | H2 | 168.5° | 180.0° |
| C2 | S1 | C10 | H10 | 180.0° | 66.2° |
| C2 | S1 | C10 | H8 | 60.0° | 173.8° |
| C2 | S1 | C10 | H9 | 60.0° | 53.8° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C4 | C3 | C7 | N1 | 2.4° | 0.5° |
| C4 | C3 | C2 | H4 | 149.4° | 0.1° |
| C3 | C4 | C5 | H6 | 179.0° | 180.0° |
| C4 | C3 | C7 | H7 | 177.6° | 179.8° |
| C7 | C3 | C4 | C5 | 2.2° | 0.3° |
| C3 | C7 | N1 | C6 | 1.4° | 0.5° |
| C3 | C7 | N1 | H7 | 180.0° | 179.7° |
| C7 | C3 | C2 | H4 | 26.4° | 179.7° |
| C7 | C3 | C4 | H5 | 177.8° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.0° | 0.1° |
| C4 | C5 | C6 | C8 | 179.6° | 180.0° |
| C5 | C6 | N1 | C8 | 179.7° | 180.0° |
| C5 | C6 | N1 | C7 | 0.2° | 0.3° |
| C5 | C6 | C8 | F1 | 127.6° | 90.0° |
| C5 | C6 | C8 | F2 | 7.4° | 150.0° |
| C5 | C6 | C8 | F3 | 112.3° | 30.0° |
| C6 | C5 | C4 | H5 | 178.9° | 180.0° |
| N1 | C6 | C8 | F1 | 52.7° | 90.0° |
| N1 | C6 | C8 | F2 | 172.9° | 30.0° |
| N1 | C6 | C8 | F3 | 67.4° | 150.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C7 | H7 | 178.6° | 179.7° |
| C8 | C6 | N1 | C7 | 179.5° | 179.7° |
| C6 | C8 | F1 | F2 | 123.5° | 120.0° |
| C6 | C8 | F1 | F3 | 123.7° | 120.0° |
| C6 | C8 | F2 | F3 | 123.4° | 120.0° |
| C8 | C6 | C5 | H6 | 0.3° | 0.1° |
| F1 | C8 | F2 | F3 | 112.8° | 120.1° |
| O1 | S1 | N2 | C10 | 120.0° | 122.5° |
| O1 | S1 | N2 | C9 | 52.3° | 57.6° |
| O1 | S1 | C2 | H4 | 37.9° | 178.4° |
| O1 | S1 | C10 | H10 | 61.7° | 60.0° |
| O1 | S1 | C10 | H8 | 178.4° | 60.0° |
| O1 | S1 | C10 | H9 | 58.4° | 180.0° |
| S1 | N2 | C9 | N3 | 82.0° | 96.7° |
| N2 | S1 | C2 | H4 | 163.7° | 59.9° |
| N2 | S1 | C10 | H10 | 64.7° | 178.5° |
| N2 | S1 | C10 | H8 | 55.3° | 58.5° |
| N2 | S1 | C10 | H9 | 175.3° | 61.5° |
| C10 | S1 | N2 | C9 | 67.6° | 64.9° |
| C10 | S1 | C2 | H4 | 79.2° | 55.4° |
| S1 | C10 | H10 | H8 | 120.0° | 120.0° |
| S1 | C10 | H10 | H9 | 120.0° | 120.0° |
| S1 | C10 | H8 | H9 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H4 | 63.8° | 60.0° |
| H1 | C1 | C2 | H4 | 176.2° | 180.0° |
| H2 | C1 | C2 | H4 | 56.2° | 60.0° |
| H5 | C4 | C5 | H6 | 1.0° | 0.0° |
| H10 | C10 | H8 | H9 | 120.0° | 119.9° |
