NHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.52Å | 1.50Å | |
| C2 | C1 | sing | 1.51Å | 1.34Å | |
| C2 | O2 | doub | 1.21Å | 1.33Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 108.4° | 109.5° |
| O4 | C4 | C3 | 108.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O4 | C4 | H4 | 112.1° | 109.5° |
| C5 | C6 | O6 | 109.6° | 109.5° |
| C6 | C5 | C4 | 109.7° | 109.4° |
| C6 | C5 | O5 | 109.7° | 109.4° |
| C5 | C6 | H6 | 109.4° | 109.5° |
| C5 | C6 | H6A | 109.4° | 109.5° |
| C6 | C5 | H5 | 110.1° | 109.5° |
| O6 | C6 | H6 | 109.4° | 109.5° |
| O6 | C6 | H6A | 109.4° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C4 | C5 | O5 | 112.1° | 109.8° |
| C5 | C4 | C3 | 113.7° | 109.1° |
| C4 | C5 | H5 | 107.6° | 109.4° |
| C5 | C4 | H4 | 107.2° | 109.6° |
| C5 | O5 | C1 | 122.1° | 114.1° |
| O5 | C5 | H5 | 107.6° | 109.3° |
| C4 | C3 | O3 | 108.2° | 109.8° |
| C4 | C3 | C2 | 109.3° | 107.9° |
| C3 | C4 | H4 | 106.7° | 109.6° |
| C4 | C3 | H3 | 111.2° | 109.7° |
| O3 | C3 | C2 | 111.6° | 109.8° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C3 | H3 | 108.8° | 109.8° |
| C3 | C2 | C1 | 118.2° | 117.8° |
| C3 | C2 | O2 | 122.4° | 121.1° |
| C2 | C3 | H3 | 107.7° | 109.8° |
| C1 | C2 | O2 | 119.5° | 121.1° |
| C2 | C1 | O5 | 119.6° | 108.3° |
| C2 | C1 | H1 | 106.2° | 109.7° |
| C2 | C1 | H1A | 103.8° | 109.7° |
| O5 | C1 | H1 | 106.2° | 109.6° |
| O5 | C1 | H1A | 103.9° | 109.7° |
| H6 | C6 | H6A | 109.6° | 109.5° |
| H1 | C1 | H1A | 117.8° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | C6 | 87.0° | 58.7° |
| O4 | C4 | C5 | C3 | 121.3° | 119.9° |
| O4 | C4 | C5 | H4 | 121.2° | 120.2° |
| O4 | C4 | C5 | O5 | 150.9° | 178.8° |
| O4 | C4 | C3 | H4 | 121.1° | 120.2° |
| O4 | C4 | C3 | O3 | 62.5° | 68.6° |
| O4 | C4 | C3 | C2 | 175.8° | 171.8° |
| O4 | C4 | C5 | H5 | 32.8° | 61.2° |
| O4 | C4 | C3 | H3 | 57.0° | 52.1° |
| C5 | C6 | O6 | H6 | 120.0° | 120.0° |
| C5 | C6 | O6 | H6A | 119.9° | 120.0° |
| C6 | C5 | C4 | O5 | 122.1° | 120.1° |
| C6 | C5 | C4 | H5 | 119.8° | 119.9° |
| C6 | C5 | O5 | H5 | 119.8° | 119.9° |
| C6 | C5 | C4 | C3 | 151.8° | 178.5° |
| C6 | C5 | O5 | C1 | 110.5° | 175.1° |
| C5 | C6 | H6 | H6A | 119.9° | 120.0° |
| C6 | C5 | C4 | H4 | 34.2° | 61.5° |
| C5 | C6 | O6 | HO6 | 146.3° | 179.9° |
| O6 | C6 | C5 | C4 | 157.9° | 175.0° |
| O6 | C6 | C5 | O5 | 78.5° | 64.6° |
| O6 | C6 | H6 | H6A | 120.0° | 120.0° |
| O6 | C6 | C5 | H5 | 39.7° | 55.1° |
| C4 | C5 | O5 | H5 | 118.1° | 120.0° |
| C5 | C4 | C3 | H4 | 117.8° | 120.0° |
| C5 | C4 | C3 | O3 | 176.5° | 171.5° |
| C5 | C4 | C3 | C2 | 54.8° | 51.9° |
| C4 | C5 | O5 | C1 | 11.6° | 64.8° |
| C5 | C4 | O4 | HO4 | 162.8° | 180.0° |
| C4 | C5 | C6 | H6 | 37.9° | 55.0° |
| C4 | C5 | C6 | H6A | 82.1° | 65.0° |
| C5 | C4 | C3 | H3 | 64.0° | 67.7° |
| O5 | C5 | C4 | C3 | 29.7° | 61.3° |
| C5 | O5 | C1 | C2 | 28.3° | 55.6° |
| O5 | C5 | C6 | H6 | 161.5° | 175.3° |
| O5 | C5 | C6 | H6A | 41.4° | 55.4° |
| O5 | C5 | C4 | H4 | 87.9° | 58.6° |
| C5 | O5 | C1 | H1 | 91.7° | 175.3° |
| C5 | O5 | C1 | H1A | 143.4° | 64.1° |
| C4 | C3 | O3 | C2 | 120.2° | 118.5° |
| C4 | C3 | O3 | H3 | 121.0° | 120.7° |
| C4 | C3 | C2 | H3 | 120.9° | 119.6° |
| C4 | C3 | C2 | C1 | 40.2° | 48.5° |
| C4 | C3 | C2 | O2 | 139.5° | 131.6° |
| C3 | C4 | O4 | HO4 | 38.6° | 60.4° |
| C3 | C4 | C5 | H5 | 88.4° | 58.6° |
| C4 | C3 | O3 | HO3 | 178.8° | 180.0° |
| O3 | C3 | C2 | H3 | 119.4° | 120.8° |
| O3 | C3 | C2 | C1 | 159.8° | 168.1° |
| O3 | C3 | C2 | O2 | 19.9° | 12.0° |
| O3 | C3 | C4 | H4 | 58.6° | 51.5° |
| C3 | C2 | C1 | O2 | 179.7° | 179.9° |
| C3 | C2 | C1 | O5 | 0.6° | 48.7° |
| C2 | C3 | C4 | H4 | 63.1° | 68.0° |
| C2 | C3 | O3 | HO3 | 58.6° | 61.5° |
| C3 | C2 | C1 | H1 | 120.6° | 168.3° |
| C3 | C2 | C1 | H1A | 114.5° | 71.0° |
| C2 | C1 | O5 | H1 | 120.0° | 119.6° |
| C2 | C1 | O5 | H1A | 115.1° | 119.7° |
| C1 | C2 | C3 | H3 | 80.8° | 71.1° |
| C2 | C1 | H1 | H1A | 115.8° | 120.6° |
| O2 | C2 | C1 | O5 | 179.1° | 131.4° |
| O2 | C2 | C3 | H3 | 99.6° | 108.8° |
| O2 | C2 | C1 | H1 | 59.1° | 11.7° |
| O2 | C2 | C1 | H1A | 65.8° | 108.9° |
| C1 | O5 | C5 | H5 | 129.7° | 55.2° |
| O5 | C1 | H1 | H1A | 115.8° | 120.6° |
| HO4 | O4 | C4 | H4 | 79.1° | 59.8° |
| H6 | C6 | C5 | H5 | 80.3° | 64.9° |
| H6 | C6 | O6 | HO6 | 26.3° | 59.9° |
| H6A | C6 | C5 | H5 | 159.6° | 175.1° |
| H6A | C6 | O6 | HO6 | 93.8° | 60.0° |
| H5 | C5 | C4 | H4 | 154.0° | 178.6° |
| H4 | C4 | C3 | H3 | 178.1° | 172.3° |
| HO3 | O3 | C3 | H3 | 60.2° | 59.3° |
