HED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | S3 | sing | 1.81Å | 1.82Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| S3 | S4 | sing | 2.05Å | 2.09Å | |
| S4 | C5 | sing | 1.81Å | 1.84Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 103.7° | 109.5° |
| O1 | C1 | H11 | 114.4° | 109.5° |
| O1 | C1 | H12 | 114.4° | 109.5° |
| C1 | O1 | HO1 | 103.7° | 106.8° |
| C2 | C1 | H11 | 114.4° | 109.5° |
| C2 | C1 | H12 | 114.4° | 109.4° |
| C1 | C2 | S3 | 119.4° | 109.5° |
| C1 | C2 | H21 | 108.6° | 109.5° |
| C1 | C2 | H22 | 108.6° | 109.4° |
| H11 | C1 | H12 | 96.1° | 109.4° |
| S3 | C2 | H21 | 108.6° | 109.4° |
| S3 | C2 | H22 | 108.6° | 109.5° |
| C2 | S3 | S4 | 102.6° | 100.0° |
| H21 | C2 | H22 | 101.4° | 109.5° |
| S3 | S4 | C5 | 112.8° | 100.0° |
| S4 | C5 | C6 | 115.7° | 109.5° |
| S4 | C5 | H51 | 109.9° | 109.4° |
| S4 | C5 | H52 | 109.9° | 109.4° |
| C6 | C5 | H51 | 110.0° | 109.5° |
| C6 | C5 | H52 | 109.9° | 109.6° |
| C5 | C6 | O6 | 116.0° | 109.4° |
| C5 | C6 | H61 | 109.8° | 109.4° |
| C5 | C6 | H62 | 109.8° | 109.6° |
| H51 | C5 | H52 | 100.3° | 109.5° |
| O6 | C6 | H61 | 109.9° | 109.4° |
| O6 | C6 | H62 | 109.9° | 109.5° |
| C6 | O6 | HO6 | 116.0° | 106.7° |
| H61 | C6 | H62 | 100.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 125.2° | 120.0° |
| O1 | C1 | C2 | H12 | 125.3° | 120.0° |
| O1 | C1 | H11 | H12 | 120.3° | 120.0° |
| O1 | C1 | C2 | S3 | 150.2° | 180.0° |
| O1 | C1 | C2 | H21 | 84.5° | 60.1° |
| O1 | C1 | C2 | H22 | 25.0° | 60.0° |
| C2 | C1 | H11 | H12 | 120.3° | 120.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
| C1 | C2 | S3 | H21 | 125.3° | 120.0° |
| C1 | C2 | S3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 114.3° | 120.0° |
| C1 | C2 | S3 | S4 | 106.4° | 60.0° |
| H11 | C1 | O1 | HO1 | 54.8° | 60.0° |
| H11 | C1 | C2 | S3 | 25.0° | 60.0° |
| H11 | C1 | C2 | H21 | 150.3° | 179.9° |
| H11 | C1 | C2 | H22 | 100.3° | 60.0° |
| H12 | C1 | O1 | HO1 | 54.7° | 60.0° |
| H12 | C1 | C2 | S3 | 84.5° | 60.0° |
| H12 | C1 | C2 | H21 | 40.7° | 59.9° |
| H12 | C1 | C2 | H22 | 150.2° | 180.0° |
| S3 | C2 | H21 | H22 | 114.3° | 120.0° |
| C2 | S3 | S4 | C5 | 73.5° | 90.0° |
| H21 | C2 | S3 | S4 | 18.8° | 59.9° |
| H22 | C2 | S3 | S4 | 128.3° | 180.0° |
| S3 | S4 | C5 | C6 | 154.6° | 60.0° |
| S3 | S4 | C5 | H51 | 80.1° | 180.0° |
| S3 | S4 | C5 | H52 | 29.3° | 60.0° |
| S4 | C5 | C6 | H51 | 125.3° | 120.0° |
| S4 | C5 | C6 | H52 | 125.2° | 120.0° |
| S4 | C5 | H51 | H52 | 115.7° | 119.9° |
| S4 | C5 | C6 | O6 | 106.2° | 180.0° |
| S4 | C5 | C6 | H61 | 128.4° | 60.1° |
| S4 | C5 | C6 | H62 | 19.1° | 60.0° |
| C6 | C5 | H51 | H52 | 115.8° | 120.1° |
| C5 | C6 | O6 | H61 | 125.3° | 119.9° |
| C5 | C6 | O6 | H62 | 125.2° | 120.1° |
| C5 | C6 | H61 | H62 | 115.5° | 120.1° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| H51 | C5 | C6 | O6 | 19.0° | 60.1° |
| H51 | C5 | C6 | H61 | 106.3° | 180.0° |
| H51 | C5 | C6 | H62 | 144.3° | 60.0° |
| H52 | C5 | C6 | O6 | 128.5° | 60.0° |
| H52 | C5 | C6 | H61 | 3.2° | 59.9° |
| H52 | C5 | C6 | H62 | 106.2° | 180.0° |
| O6 | C6 | H61 | H62 | 115.7° | 120.0° |
| H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.8° | 60.0° |
