HZH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C11 | sing | 1.40Å | 1.32Å | |
| C11 | F1 | sing | 1.40Å | 1.32Å | |
| C11 | F3 | sing | 1.40Å | 1.34Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | O1 | doub | 1.21Å | 1.44Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | S | sing | 1.81Å | 1.77Å | |
| S | C8 | sing | 1.81Å | 1.78Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C6 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C11 | F1 | 102.8° | 109.5° |
| F2 | C11 | F3 | 111.4° | 109.5° |
| F2 | C11 | C10 | 111.3° | 109.4° |
| F1 | C11 | F3 | 113.0° | 109.4° |
| F1 | C11 | C10 | 109.0° | 109.5° |
| F3 | C11 | C10 | 109.2° | 109.5° |
| C11 | C10 | O1 | 109.6° | 120.0° |
| C11 | C10 | C9 | 116.1° | 120.0° |
| O1 | C10 | C9 | 109.6° | 120.0° |
| C10 | C9 | S | 113.9° | 109.5° |
| C10 | C9 | H9 | 108.0° | 109.5° |
| C10 | C9 | H9A | 107.0° | 109.5° |
| C9 | S | C8 | 95.8° | 103.0° |
| S | C9 | H9 | 108.0° | 109.5° |
| S | C9 | H9A | 107.0° | 109.5° |
| S | C8 | C7 | 117.7° | 109.5° |
| S | C8 | H8 | 106.8° | 109.5° |
| S | C8 | H8A | 104.9° | 109.4° |
| C8 | C7 | C6 | 110.7° | 109.5° |
| C7 | C8 | H8 | 106.8° | 109.5° |
| C7 | C8 | H8A | 104.9° | 109.5° |
| C8 | C7 | H7 | 109.1° | 109.4° |
| C8 | C7 | H7A | 108.8° | 109.4° |
| C7 | C6 | C4 | 122.1° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C6 | C7 | H7 | 109.0° | 109.5° |
| C6 | C7 | H7A | 108.8° | 109.5° |
| C4 | C6 | C5 | 117.8° | 120.0° |
| C6 | C4 | C2 | 120.9° | 120.0° |
| C6 | C4 | H4 | 119.6° | 120.0° |
| C6 | C5 | C3 | 121.6° | 120.0° |
| C6 | C5 | H5 | 119.2° | 120.1° |
| C4 | C2 | C1 | 120.8° | 120.0° |
| C2 | C4 | H4 | 119.5° | 120.0° |
| C4 | C2 | H2 | 119.6° | 120.0° |
| C2 | C1 | C3 | 119.0° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C3 | C5 | 119.9° | 120.0° |
| C3 | C1 | H1 | 120.5° | 120.0° |
| C1 | C3 | H3 | 120.1° | 120.0° |
| C5 | C3 | H3 | 120.1° | 120.0° |
| C3 | C5 | H5 | 119.2° | 120.0° |
| H9 | C9 | H9A | 112.9° | 109.5° |
| H8 | C8 | H8A | 116.2° | 109.4° |
| H7 | C7 | H7A | 110.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C11 | F1 | F3 | 120.2° | 120.0° |
| F2 | C11 | F1 | C10 | 118.2° | 120.0° |
| F2 | C11 | F3 | C10 | 123.3° | 120.0° |
| F2 | C11 | C10 | O1 | 162.1° | 60.0° |
| F2 | C11 | C10 | C9 | 73.2° | 120.0° |
| F1 | C11 | F3 | C10 | 121.6° | 120.0° |
| F1 | C11 | C10 | O1 | 49.3° | 60.0° |
| F1 | C11 | C10 | C9 | 174.1° | 119.9° |
| F3 | C11 | C10 | O1 | 74.6° | 180.0° |
| F3 | C11 | C10 | C9 | 50.2° | 0.0° |
| C11 | C10 | O1 | C9 | 128.5° | 179.9° |
| C11 | C10 | C9 | S | 73.5° | 180.0° |
| C11 | C10 | C9 | H9 | 46.5° | 60.0° |
| C11 | C10 | C9 | H9A | 168.4° | 60.0° |
| O1 | C10 | C9 | S | 161.7° | 0.1° |
| O1 | C10 | C9 | H9 | 78.3° | 120.0° |
| O1 | C10 | C9 | H9A | 43.6° | 120.0° |
| C10 | C9 | S | H9 | 120.0° | 120.1° |
| C10 | C9 | S | H9A | 118.1° | 120.0° |
| C10 | C9 | S | C8 | 106.4° | 180.0° |
| C10 | C9 | H9 | H9A | 118.2° | 120.0° |
| C9 | S | C8 | C7 | 120.2° | 180.0° |
| S | C9 | H9 | H9A | 118.2° | 120.0° |
| C9 | S | C8 | H8 | 119.8° | 59.9° |
| C9 | S | C8 | H8A | 4.1° | 60.0° |
| S | C8 | C7 | H8 | 120.0° | 120.0° |
| S | C8 | C7 | H8A | 116.1° | 120.0° |
| S | C8 | C7 | C6 | 112.7° | 180.0° |
| C8 | S | C9 | H9 | 13.6° | 60.0° |
| C8 | S | C9 | H9A | 135.5° | 60.0° |
| S | C8 | H8 | H8A | 116.6° | 119.9° |
| S | C8 | C7 | H7 | 127.4° | 60.0° |
| S | C8 | C7 | H7A | 6.8° | 60.0° |
| C8 | C7 | C6 | H7 | 120.0° | 120.0° |
| C8 | C7 | C6 | H7A | 119.5° | 120.0° |
| C8 | C7 | C6 | C4 | 0.6° | 90.0° |
| C8 | C7 | C6 | C5 | 179.3° | 90.2° |
| C7 | C8 | H8 | H8A | 116.6° | 120.0° |
| C8 | C7 | H7 | H7A | 119.5° | 120.0° |
| C7 | C6 | C4 | C5 | 178.7° | 179.8° |
| C7 | C6 | C4 | C2 | 179.0° | 180.0° |
| C7 | C6 | C5 | C3 | 179.1° | 179.8° |
| C6 | C7 | C8 | H8 | 7.3° | 60.0° |
| C6 | C7 | C8 | H8A | 131.2° | 60.0° |
| C6 | C7 | H7 | H7A | 119.5° | 120.0° |
| C7 | C6 | C4 | H4 | 1.0° | 0.1° |
| C7 | C6 | C5 | H5 | 0.9° | 0.1° |
| C6 | C4 | C2 | H4 | 180.0° | 179.9° |
| C6 | C4 | C2 | C1 | 0.1° | 0.1° |
| C4 | C6 | C5 | C3 | 0.3° | 0.4° |
| C4 | C6 | C7 | H7 | 120.6° | 30.0° |
| C4 | C6 | C7 | H7A | 118.9° | 150.0° |
| C6 | C4 | C2 | H2 | 179.9° | 180.0° |
| C4 | C6 | C5 | H5 | 179.7° | 179.7° |
| C5 | C6 | C4 | C2 | 0.3° | 0.3° |
| C6 | C5 | C3 | C1 | 0.2° | 0.4° |
| C6 | C5 | C3 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 60.7° | 149.8° |
| C5 | C6 | C7 | H7A | 59.8° | 29.8° |
| C5 | C6 | C4 | H4 | 179.7° | 179.8° |
| C6 | C5 | C3 | H3 | 179.9° | 179.7° |
| C4 | C2 | C1 | H2 | 180.0° | 179.9° |
| C4 | C2 | C1 | C3 | 0.1° | 0.0° |
| C4 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C1 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C3 | C5 | 0.1° | 0.1° |
| C1 | C2 | C4 | H4 | 179.9° | 180.0° |
| C2 | C1 | C3 | H3 | 179.9° | 180.0° |
| C1 | C3 | C5 | H3 | 180.0° | 179.9° |
| C3 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C3 | C5 | H5 | 179.9° | 179.8° |
| C5 | C3 | C1 | H1 | 179.9° | 179.8° |
| H8 | C8 | C7 | H7 | 112.6° | 180.0° |
| H8 | C8 | C7 | H7A | 126.8° | 60.0° |
| H8A | C8 | C7 | H7 | 11.3° | 60.0° |
| H8A | C8 | C7 | H7A | 109.3° | 180.0° |
| H4 | C4 | C2 | H2 | 0.1° | 0.1° |
| H2 | C2 | C1 | H1 | 0.1° | 0.0° |
| H1 | C1 | C3 | H3 | 0.1° | 0.1° |
| H3 | C3 | C5 | H5 | 0.1° | 0.1° |
