SHG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | F2 | sing | 1.40Å | 1.42Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 112.4° | 109.5° |
| C2 | C1 | O5 | 107.8° | 109.4° |
| C2 | C1 | H1 | 109.2° | 109.5° |
| C1 | C2 | C3 | 109.7° | 109.2° |
| C1 | C2 | F2 | 108.5° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| O1 | C1 | O5 | 106.9° | 109.5° |
| O1 | C1 | H1 | 110.1° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O5 | C1 | H1 | 110.3° | 109.5° |
| C1 | O5 | C5 | 114.3° | 114.1° |
| C3 | C2 | F2 | 108.6° | 109.5° |
| C3 | C2 | H2 | 109.6° | 109.5° |
| C2 | C3 | C4 | 110.2° | 109.0° |
| C2 | C3 | O3 | 107.4° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| F2 | C2 | H2 | 110.9° | 109.6° |
| C4 | C3 | O3 | 110.1° | 109.6° |
| C4 | C3 | H3 | 109.3° | 109.6° |
| C3 | C4 | C5 | 108.7° | 109.1° |
| C3 | C4 | O4 | 107.0° | 109.5° |
| C3 | C4 | H4 | 111.3° | 109.5° |
| O3 | C3 | H3 | 110.5° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 105.5° | 109.6° |
| C5 | C4 | H4 | 111.3° | 109.5° |
| C4 | C5 | C6 | 114.5° | 109.5° |
| C4 | C5 | O5 | 104.9° | 109.4° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| O4 | C4 | H4 | 112.7° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| C6 | C5 | O5 | 108.6° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | O6 | 108.9° | 109.5° |
| C5 | C6 | H61 | 109.6° | 109.5° |
| C5 | C6 | H62 | 109.6° | 109.5° |
| O5 | C5 | H5 | 110.2° | 109.5° |
| O6 | C6 | H61 | 109.6° | 109.5° |
| O6 | C6 | H62 | 109.6° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O5 | 118.1° | 119.9° |
| C2 | C1 | O1 | H1 | 122.0° | 120.0° |
| C2 | C1 | O5 | H1 | 119.2° | 120.0° |
| C1 | C2 | C3 | F2 | 118.4° | 119.9° |
| C1 | C2 | C3 | H2 | 120.3° | 119.9° |
| C1 | C2 | F2 | H2 | 120.4° | 120.1° |
| C1 | C2 | C3 | C4 | 55.7° | 57.0° |
| C1 | C2 | C3 | O3 | 175.6° | 176.8° |
| C1 | C2 | C3 | H3 | 64.4° | 62.9° |
| C2 | C1 | O5 | C5 | 64.9° | 61.2° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O1 | C1 | O5 | H1 | 119.8° | 120.0° |
| O1 | C1 | C2 | C3 | 173.9° | 177.6° |
| O1 | C1 | C2 | F2 | 67.6° | 62.5° |
| O1 | C1 | C2 | H2 | 53.6° | 57.7° |
| O1 | C1 | O5 | C5 | 174.1° | 178.8° |
| O5 | C1 | C2 | C3 | 56.3° | 57.6° |
| O5 | C1 | C2 | F2 | 174.8° | 177.5° |
| O5 | C1 | C2 | H2 | 64.0° | 62.3° |
| C1 | O5 | C5 | C4 | 66.6° | 61.2° |
| C1 | O5 | C5 | C6 | 170.5° | 178.8° |
| C1 | O5 | C5 | H5 | 50.8° | 58.8° |
| O5 | C1 | O1 | HO1 | 61.9° | 60.0° |
| H1 | C1 | C2 | C3 | 63.6° | 62.4° |
| H1 | C1 | C2 | F2 | 54.9° | 57.5° |
| H1 | C1 | C2 | H2 | 176.1° | 177.7° |
| H1 | C1 | O5 | C5 | 54.3° | 58.8° |
| H1 | C1 | O1 | HO1 | 58.0° | 60.0° |
| C3 | C2 | F2 | H2 | 120.4° | 120.2° |
| C2 | C3 | C4 | O3 | 118.2° | 119.8° |
| C2 | C3 | C4 | H3 | 120.3° | 119.9° |
| C2 | C3 | O3 | H3 | 119.3° | 120.2° |
| C2 | C3 | C4 | C5 | 58.6° | 57.0° |
| C2 | C3 | C4 | O4 | 172.1° | 176.9° |
| C2 | C3 | C4 | H4 | 64.4° | 62.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.1° |
| F2 | C2 | C3 | C4 | 174.2° | 176.9° |
| F2 | C2 | C3 | O3 | 65.9° | 63.3° |
| F2 | C2 | C3 | H3 | 54.0° | 57.0° |
| H2 | C2 | C3 | C4 | 64.6° | 62.9° |
| H2 | C2 | C3 | O3 | 55.3° | 57.0° |
| H2 | C2 | C3 | H3 | 175.2° | 177.2° |
| C4 | C3 | O3 | H3 | 120.8° | 120.3° |
| C3 | C4 | C5 | O4 | 114.5° | 119.9° |
| C3 | C4 | C5 | H4 | 123.0° | 119.8° |
| C3 | C4 | O4 | H4 | 122.7° | 120.1° |
| C3 | C4 | C5 | C6 | 179.4° | 177.6° |
| C3 | C4 | C5 | O5 | 60.5° | 57.6° |
| C3 | C4 | C5 | H5 | 57.6° | 62.4° |
| C4 | C3 | O3 | HO3 | 60.1° | 179.6° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.1° |
| O3 | C3 | C4 | C5 | 176.8° | 176.8° |
| O3 | C3 | C4 | O4 | 69.7° | 63.3° |
| O3 | C3 | C4 | H4 | 53.8° | 56.9° |
| H3 | C3 | C4 | C5 | 61.7° | 62.9° |
| H3 | C3 | C4 | O4 | 51.8° | 57.0° |
| H3 | C3 | C4 | H4 | 175.3° | 177.2° |
| H3 | C3 | O3 | HO3 | 60.7° | 60.1° |
| C5 | C4 | O4 | H4 | 121.7° | 120.2° |
| C4 | C5 | C6 | O5 | 116.8° | 120.0° |
| C4 | C5 | C6 | H5 | 122.9° | 120.0° |
| C4 | C5 | O5 | H5 | 117.4° | 120.0° |
| C4 | C5 | C6 | O6 | 67.1° | 175.0° |
| C4 | C5 | C6 | H61 | 172.9° | 54.9° |
| C4 | C5 | C6 | H62 | 52.8° | 65.0° |
| C5 | C4 | O4 | HO4 | 64.3° | 179.7° |
| O4 | C4 | C5 | C6 | 66.2° | 62.5° |
| O4 | C4 | C5 | O5 | 174.9° | 177.5° |
| O4 | C4 | C5 | H5 | 56.8° | 57.5° |
| H4 | C4 | C5 | C6 | 56.4° | 57.8° |
| H4 | C4 | C5 | O5 | 62.5° | 62.2° |
| H4 | C4 | C5 | H5 | 179.4° | 177.8° |
| H4 | C4 | O4 | HO4 | 57.4° | 60.0° |
| C6 | C5 | O5 | H5 | 119.7° | 120.0° |
| C5 | C6 | O6 | H61 | 119.9° | 120.1° |
| C5 | C6 | O6 | H62 | 119.9° | 120.0° |
| C5 | C6 | H61 | H62 | 120.2° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 49.7° | 65.1° |
| O5 | C5 | C6 | H61 | 70.3° | 174.9° |
| O5 | C5 | C6 | H62 | 169.6° | 55.0° |
| H5 | C5 | C6 | O6 | 170.0° | 55.0° |
| H5 | C5 | C6 | H61 | 50.0° | 65.1° |
| H5 | C5 | C6 | H62 | 70.1° | 175.0° |
| O6 | C6 | H61 | H62 | 120.3° | 120.0° |
| H61 | C6 | O6 | HO6 | 60.1° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.1° | 60.0° |
