HFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C7 | C8 | sing | 1.52Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C3 | sing | 1.52Å | 1.50Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| C8 | C2 | sing | 1.48Å | 1.37Å | |
| C3 | C2 | sing | 1.46Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.44Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.43Å | Aromatic |
| O2 | S2 | doub | 1.42Å | 1.50Å | |
| C4 | CL1 | sing | 1.74Å | 1.71Å | |
| C4 | S1 | sing | 1.75Å | 1.71Å | Aromatic |
| C1 | S1 | sing | 1.70Å | 1.73Å | Aromatic |
| C1 | S2 | sing | 1.76Å | 1.78Å | |
| S2 | C9 | sing | 1.81Å | 1.79Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 114.6° | 108.6° |
| C7 | C6 | C5 | 112.1° | 110.8° |
| C7 | C6 | H3 | 108.8° | 109.2° |
| C7 | C6 | H4 | 108.8° | 109.2° |
| C6 | C7 | H5 | 108.2° | 109.6° |
| C6 | C7 | H6 | 108.2° | 109.6° |
| C7 | C8 | O1 | 119.5° | 122.5° |
| C7 | C8 | C2 | 119.8° | 115.1° |
| C8 | C7 | H5 | 108.2° | 109.6° |
| C8 | C7 | H6 | 108.2° | 109.6° |
| C6 | C5 | C3 | 110.6° | 109.0° |
| C6 | C5 | H1 | 109.2° | 109.5° |
| C6 | C5 | H2 | 109.2° | 109.6° |
| C5 | C6 | H3 | 108.8° | 109.2° |
| C5 | C6 | H4 | 108.8° | 109.2° |
| C5 | C3 | C2 | 124.4° | 121.9° |
| C5 | C3 | C4 | 123.2° | 125.8° |
| C3 | C5 | H1 | 109.2° | 109.5° |
| C3 | C5 | H2 | 109.2° | 109.5° |
| O1 | C8 | C2 | 120.6° | 122.4° |
| C8 | C2 | C3 | 119.1° | 120.3° |
| C8 | C2 | C1 | 131.1° | 126.7° |
| C2 | C3 | C4 | 112.3° | 112.3° |
| C3 | C2 | C1 | 109.8° | 113.0° |
| C3 | C4 | CL1 | 127.2° | 124.4° |
| C3 | C4 | S1 | 112.8° | 111.2° |
| C2 | C1 | S1 | 113.8° | 111.0° |
| C2 | C1 | S2 | 128.6° | 124.5° |
| O2 | S2 | C1 | 111.2° | 103.0° |
| O2 | S2 | C9 | 105.7° | 109.4° |
| CL1 | C4 | S1 | 120.0° | 124.4° |
| C4 | S1 | C1 | 91.1° | 92.5° |
| S1 | C1 | S2 | 117.6° | 124.4° |
| C1 | S2 | C9 | 110.0° | 103.0° |
| S2 | C9 | H7 | 109.5° | 109.5° |
| S2 | C9 | H8 | 109.5° | 109.5° |
| S2 | C9 | H9 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.6° |
| H3 | C6 | H4 | 109.5° | 109.2° |
| H5 | C7 | H6 | 109.5° | 109.8° |
| H7 | C9 | H8 | 109.5° | 109.4° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H5 | 120.7° | 119.7° |
| C6 | C7 | C8 | H6 | 120.7° | 119.7° |
| C7 | C6 | C5 | H3 | 120.4° | 120.3° |
| C7 | C6 | C5 | H4 | 120.4° | 120.3° |
| C7 | C6 | C5 | C3 | 44.7° | 54.4° |
| C6 | C7 | C8 | O1 | 156.0° | 135.7° |
| C6 | C7 | C8 | C2 | 26.1° | 44.3° |
| C7 | C6 | C5 | H1 | 75.5° | 174.2° |
| C7 | C6 | C5 | H2 | 164.9° | 65.6° |
| C7 | C6 | H3 | H4 | 118.8° | 119.3° |
| C6 | C7 | H5 | H6 | 117.7° | 120.4° |
| C8 | C7 | C6 | C5 | 49.8° | 67.8° |
| C7 | C8 | O1 | C2 | 177.9° | 180.0° |
| C7 | C8 | C2 | C3 | 1.7° | 12.0° |
| C7 | C8 | C2 | C1 | 179.4° | 168.1° |
| C8 | C7 | C6 | H3 | 170.2° | 171.9° |
| C8 | C7 | C6 | H4 | 70.6° | 52.6° |
| C8 | C7 | H5 | H6 | 117.7° | 120.5° |
| C6 | C5 | C3 | H1 | 120.2° | 119.8° |
| C6 | C5 | C3 | H2 | 120.2° | 120.0° |
| C6 | C5 | C3 | C2 | 18.8° | 20.8° |
| C6 | C5 | C3 | C4 | 159.7° | 159.2° |
| C6 | C5 | H1 | H2 | 119.5° | 120.3° |
| C5 | C6 | H3 | H4 | 118.8° | 119.4° |
| C5 | C6 | C7 | H5 | 170.6° | 52.0° |
| C5 | C6 | C7 | H6 | 70.9° | 172.5° |
| C5 | C3 | C2 | C8 | 5.2° | 0.2° |
| C5 | C3 | C2 | C4 | 178.7° | 180.0° |
| C5 | C3 | C2 | C1 | 175.7° | 179.7° |
| C5 | C3 | C4 | CL1 | 1.8° | 0.0° |
| C5 | C3 | C4 | S1 | 178.5° | 179.7° |
| C3 | C5 | H1 | H2 | 119.4° | 120.2° |
| C3 | C5 | C6 | H3 | 165.1° | 174.7° |
| C3 | C5 | C6 | H4 | 75.7° | 65.9° |
| O1 | C8 | C2 | C3 | 176.2° | 168.1° |
| O1 | C8 | C2 | C1 | 2.7° | 11.9° |
| O1 | C8 | C7 | H5 | 35.2° | 104.5° |
| O1 | C8 | C7 | H6 | 83.3° | 16.0° |
| C8 | C2 | C3 | C1 | 179.1° | 180.0° |
| C8 | C2 | C3 | C4 | 176.1° | 179.8° |
| C8 | C2 | C1 | S1 | 174.4° | 180.0° |
| C8 | C2 | C1 | S2 | 5.4° | 0.2° |
| C2 | C8 | C7 | H5 | 146.8° | 75.4° |
| C2 | C8 | C7 | H6 | 94.6° | 164.0° |
| C2 | C3 | C4 | CL1 | 179.5° | 180.0° |
| C2 | C3 | C4 | S1 | 0.2° | 0.3° |
| C3 | C2 | C1 | S1 | 4.5° | 0.0° |
| C3 | C2 | C1 | S2 | 175.7° | 179.8° |
| C2 | C3 | C5 | H1 | 101.3° | 140.6° |
| C2 | C3 | C5 | H2 | 139.0° | 99.2° |
| C4 | C3 | C2 | C1 | 3.0° | 0.2° |
| C3 | C4 | CL1 | S1 | 179.7° | 179.7° |
| C3 | C4 | S1 | C1 | 2.0° | 0.3° |
| C4 | C3 | C5 | H1 | 80.1° | 39.4° |
| C4 | C3 | C5 | H2 | 39.5° | 80.8° |
| C2 | C1 | S2 | O2 | 41.5° | 24.0° |
| C2 | C1 | S1 | C4 | 3.8° | 0.1° |
| C2 | C1 | S1 | S2 | 179.8° | 179.8° |
| C2 | C1 | S2 | C9 | 158.3° | 89.8° |
| O2 | S2 | C1 | S1 | 138.3° | 156.1° |
| O2 | S2 | C1 | C9 | 116.8° | 113.8° |
| O2 | S2 | C9 | H7 | 0.0° | 169.1° |
| O2 | S2 | C9 | H8 | 120.0° | 71.0° |
| O2 | S2 | C9 | H9 | 120.0° | 49.1° |
| CL1 | C4 | S1 | C1 | 178.3° | 180.0° |
| C4 | S1 | C1 | S2 | 176.4° | 180.0° |
| S1 | C1 | S2 | C9 | 21.5° | 90.0° |
| C1 | S2 | C9 | H7 | 120.2° | 60.1° |
| C1 | S2 | C9 | H8 | 0.2° | 180.0° |
| C1 | S2 | C9 | H9 | 119.8° | 60.0° |
| S2 | C9 | H7 | H8 | 120.0° | 120.0° |
| S2 | C9 | H7 | H9 | 120.0° | 120.0° |
| S2 | C9 | H8 | H9 | 120.0° | 120.1° |
| H1 | C5 | C6 | H3 | 44.9° | 65.5° |
| H1 | C5 | C6 | H4 | 164.1° | 53.9° |
| H2 | C5 | C6 | H3 | 74.8° | 54.7° |
| H2 | C5 | C6 | H4 | 44.5° | 174.1° |
| H3 | C6 | C7 | H5 | 69.1° | 68.3° |
| H3 | C6 | C7 | H6 | 49.4° | 52.2° |
| H4 | C6 | C7 | H5 | 50.1° | 172.3° |
| H4 | C6 | C7 | H6 | 168.7° | 67.1° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
