HF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O3 | doub | 1.48Å | 1.42Å | |
| P1 | O1 | sing | 1.61Å | 1.40Å | |
| P1 | O2 | sing | 1.61Å | 1.40Å | |
| P1 | C1 | sing | 1.81Å | 1.85Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C4 | sing | 1.51Å | 1.54Å | |
| C2 | C1 | doub | 1.31Å | 1.53Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | S1 | sing | 1.81Å | 1.80Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C9 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C8 | C7 | sing | 1.39Å | 1.45Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.80Å | |
| C7 | OH | sing | 1.36Å | 1.42Å | |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| OH | HO7 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C10 | F | sing | 1.35Å | 1.38Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | P1 | O1 | 109.5° | 109.4° |
| O3 | P1 | O2 | 109.1° | 109.5° |
| O3 | P1 | C1 | 110.0° | 109.5° |
| O1 | P1 | O2 | 110.8° | 109.4° |
| O1 | P1 | C1 | 109.5° | 109.5° |
| P1 | O1 | HO1 | 109.5° | 106.8° |
| O2 | P1 | C1 | 107.9° | 109.5° |
| P1 | O2 | HO2 | 109.1° | 106.8° |
| P1 | C1 | C2 | 113.1° | 120.0° |
| P1 | C1 | H1 | 131.6° | 120.0° |
| C4 | C2 | C1 | 119.2° | 120.0° |
| C4 | C2 | H2 | 120.8° | 120.0° |
| C2 | C4 | C3 | 112.1° | 109.4° |
| C2 | C4 | H41 | 111.2° | 109.5° |
| C2 | C4 | H42 | 111.2° | 109.4° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | 115.3° | 120.0° |
| S1 | C3 | C4 | 111.4° | 109.4° |
| S1 | C3 | H31 | 111.5° | 109.5° |
| S1 | C3 | H32 | 111.5° | 109.5° |
| C3 | S1 | C8 | 106.3° | 100.0° |
| C4 | C3 | H31 | 111.5° | 109.5° |
| C4 | C3 | H32 | 111.5° | 109.5° |
| C3 | C4 | H41 | 111.2° | 109.5° |
| C3 | C4 | H42 | 111.2° | 109.5° |
| H31 | C3 | H32 | 98.8° | 109.5° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C8 | C9 | H9 | 120.7° | 120.0° |
| C9 | C8 | C7 | 119.9° | 119.8° |
| C9 | C8 | S1 | 116.9° | 120.1° |
| C10 | C9 | H9 | 118.8° | 120.0° |
| C9 | C10 | C5 | 120.1° | 120.1° |
| C9 | C10 | F | 119.8° | 119.9° |
| C7 | C8 | S1 | 123.2° | 120.1° |
| C8 | C7 | OH | 122.0° | 120.0° |
| C8 | C7 | C6 | 119.2° | 119.9° |
| OH | C7 | C6 | 118.8° | 120.1° |
| C7 | OH | HO7 | 122.0° | 106.8° |
| C7 | C6 | C5 | 120.0° | 120.1° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.4° | 119.9° |
| C6 | C5 | C10 | 120.3° | 120.2° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C10 | C5 | H5 | 120.1° | 119.9° |
| C5 | C10 | F | 120.1° | 120.0° |
| H41 | C4 | H42 | 99.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P1 | O1 | O2 | 120.5° | 119.9° |
| O3 | P1 | O1 | C1 | 120.6° | 120.0° |
| O3 | P1 | O2 | C1 | 119.5° | 120.1° |
| O3 | P1 | O1 | HO1 | 180.0° | 60.0° |
| O3 | P1 | O2 | HO2 | 180.0° | 180.0° |
| O3 | P1 | C1 | C2 | 60.9° | 0.0° |
| O3 | P1 | C1 | H1 | 119.1° | 180.0° |
| O1 | P1 | O2 | C1 | 119.8° | 120.0° |
| O1 | P1 | O2 | HO2 | 59.3° | 60.0° |
| O1 | P1 | C1 | C2 | 178.7° | 120.0° |
| O1 | P1 | C1 | H1 | 1.3° | 60.0° |
| O2 | P1 | O1 | HO1 | 59.6° | 60.0° |
| O2 | P1 | C1 | C2 | 58.1° | 120.0° |
| O2 | P1 | C1 | H1 | 122.0° | 60.0° |
| C1 | P1 | O1 | HO1 | 59.3° | 180.0° |
| C1 | P1 | O2 | HO2 | 60.5° | 60.0° |
| P1 | C1 | C2 | C4 | 154.4° | 180.0° |
| P1 | C1 | C2 | H1 | 180.0° | 180.0° |
| P1 | C1 | C2 | H2 | 25.6° | 0.0° |
| C4 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C4 | C3 | S1 | 179.2° | 180.0° |
| C2 | C4 | C3 | H41 | 125.2° | 120.1° |
| C2 | C4 | C3 | H42 | 125.3° | 120.0° |
| C2 | C4 | C3 | H31 | 55.5° | 60.0° |
| C2 | C4 | C3 | H32 | 54.0° | 60.0° |
| C2 | C4 | H41 | H42 | 117.1° | 120.0° |
| C4 | C2 | C1 | H1 | 25.6° | 0.0° |
| C1 | C2 | C4 | C3 | 84.8° | 120.0° |
| C1 | C2 | C4 | H41 | 40.5° | 0.0° |
| C1 | C2 | C4 | H42 | 150.0° | 120.0° |
| H2 | C2 | C4 | C3 | 95.2° | 60.0° |
| H2 | C2 | C4 | H41 | 139.5° | 179.9° |
| H2 | C2 | C4 | H42 | 30.1° | 60.0° |
| H2 | C2 | C1 | H1 | 154.4° | 180.0° |
| S1 | C3 | C4 | H31 | 125.3° | 120.0° |
| S1 | C3 | C4 | H32 | 125.3° | 120.0° |
| S1 | C3 | H31 | H32 | 117.4° | 120.0° |
| C3 | S1 | C8 | C9 | 93.8° | 0.1° |
| C3 | S1 | C8 | C7 | 86.3° | 179.5° |
| S1 | C3 | C4 | H41 | 55.5° | 59.9° |
| S1 | C3 | C4 | H42 | 54.0° | 60.0° |
| C4 | C3 | H31 | H32 | 117.4° | 120.1° |
| C4 | C3 | S1 | C8 | 71.0° | 179.9° |
| C3 | C4 | H41 | H42 | 117.2° | 120.0° |
| H31 | C3 | S1 | C8 | 54.3° | 59.9° |
| H31 | C3 | C4 | H41 | 69.7° | 179.9° |
| H31 | C3 | C4 | H42 | 179.2° | 60.0° |
| H32 | C3 | S1 | C8 | 163.7° | 60.1° |
| H32 | C3 | C4 | H41 | 179.2° | 60.0° |
| H32 | C3 | C4 | H42 | 71.3° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | S1 | 179.9° | 179.6° |
| C9 | C8 | C7 | OH | 179.9° | 179.9° |
| C9 | C8 | C7 | C6 | 0.2° | 0.5° |
| C8 | C9 | C10 | C5 | 0.2° | 0.2° |
| C8 | C9 | C10 | F | 179.8° | 179.8° |
| C10 | C9 | C8 | C7 | 0.3° | 0.4° |
| C10 | C9 | C8 | S1 | 179.6° | 179.9° |
| C9 | C10 | C5 | C6 | 0.2° | 0.0° |
| C9 | C10 | C5 | F | 180.0° | 179.9° |
| C9 | C10 | C5 | H5 | 179.8° | 180.0° |
| H9 | C9 | C8 | C7 | 179.7° | 179.7° |
| H9 | C9 | C8 | S1 | 0.4° | 0.1° |
| H9 | C9 | C10 | C5 | 179.7° | 180.0° |
| H9 | C9 | C10 | F | 0.2° | 0.1° |
| C8 | C7 | OH | C6 | 179.7° | 179.7° |
| C8 | C7 | OH | HO7 | 180.0° | 90.3° |
| C8 | C7 | C6 | C5 | 0.1° | 0.3° |
| C8 | C7 | C6 | H6 | 179.9° | 179.8° |
| S1 | C8 | C7 | OH | 0.0° | 0.2° |
| S1 | C8 | C7 | C6 | 179.7° | 179.9° |
| OH | C7 | C6 | C5 | 179.8° | 179.9° |
| OH | C7 | C6 | H6 | 0.2° | 0.1° |
| C6 | C7 | OH | HO7 | 0.4° | 90.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.1° | 0.0° |
| C7 | C6 | C5 | H5 | 179.8° | 179.9° |
| C6 | C5 | C10 | H5 | 180.0° | 179.9° |
| C6 | C5 | C10 | F | 179.9° | 180.0° |
| H6 | C6 | C5 | C10 | 179.9° | 180.0° |
| H6 | C6 | C5 | H5 | 0.2° | 0.1° |
| H5 | C5 | C10 | F | 0.2° | 0.1° |
