HE1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O1 | sing | 1.63Å | 1.52Å | |
| P1 | O2 | sing | 1.62Å | 1.50Å | |
| P1 | O3 | doub | 1.51Å | 1.54Å | |
| P1 | C1 | sing | 1.75Å | 1.72Å | |
| O1 | HO1 | sing | 0.98Å | 0.95Å | |
| O2 | HO2 | sing | 0.98Å | 0.95Å | |
| C1 | C2 | doub | 1.34Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | C4 | sing | 1.50Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | S1 | sing | 1.82Å | 1.80Å | |
| C3 | H31 | sing | 1.10Å | 1.10Å | |
| C3 | H32 | sing | 1.10Å | 1.10Å | |
| C4 | H41 | sing | 1.10Å | 1.10Å | |
| C4 | H42 | sing | 1.10Å | 1.10Å | |
| S1 | C8 | sing | 1.77Å | 1.77Å | |
| OH | C7 | sing | 1.36Å | 1.37Å | |
| OH | HO7 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | O2 | 104.6° | 100.7° |
| O1 | P1 | O3 | 103.7° | 111.5° |
| O1 | P1 | C1 | 113.9° | 104.6° |
| P1 | O1 | HO1 | 109.5° | 119.5° |
| O2 | P1 | O3 | 104.4° | 111.9° |
| O2 | P1 | C1 | 113.9° | 104.3° |
| P1 | O2 | HO2 | 109.5° | 118.7° |
| O3 | P1 | C1 | 115.3° | 121.6° |
| P1 | C1 | C2 | 114.2° | 121.9° |
| P1 | C1 | H1 | 122.9° | 119.0° |
| C2 | C1 | H1 | 122.9° | 119.2° |
| C1 | C2 | C4 | 110.5° | 124.1° |
| C1 | C2 | H2 | 124.7° | 118.9° |
| C4 | C2 | H2 | 124.7° | 117.0° |
| C2 | C4 | C3 | 112.4° | 110.8° |
| C2 | C4 | H41 | 108.5° | 110.4° |
| C2 | C4 | H42 | 107.8° | 107.9° |
| C4 | C3 | S1 | 107.2° | 110.7° |
| C4 | C3 | H31 | 110.3° | 110.7° |
| C4 | C3 | H32 | 110.7° | 111.0° |
| C3 | C4 | H41 | 108.5° | 110.2° |
| C3 | C4 | H42 | 107.8° | 110.3° |
| S1 | C3 | H31 | 110.3° | 108.2° |
| S1 | C3 | H32 | 110.8° | 108.3° |
| C3 | S1 | C8 | 110.7° | 99.8° |
| H31 | C3 | H32 | 107.7° | 107.8° |
| H41 | C4 | H42 | 111.8° | 107.0° |
| S1 | C8 | C7 | 123.4° | 122.1° |
| S1 | C8 | C9 | 116.1° | 119.4° |
| C7 | OH | HO7 | 109.5° | 110.2° |
| OH | C7 | C6 | 117.6° | 118.4° |
| OH | C7 | C8 | 123.5° | 120.8° |
| C6 | C5 | C10 | 120.3° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H6 | 119.8° | 119.6° |
| C10 | C5 | H5 | 119.8° | 120.0° |
| C5 | C10 | C9 | 120.0° | 119.9° |
| C5 | C10 | H10 | 120.0° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.4° |
| C6 | C7 | C8 | 118.9° | 120.8° |
| C7 | C8 | C9 | 120.5° | 118.5° |
| C8 | C9 | C10 | 119.9° | 120.8° |
| C8 | C9 | H9 | 120.1° | 120.4° |
| C10 | C9 | H9 | 120.0° | 118.8° |
| C9 | C10 | H10 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | O3 | 108.6° | 118.6° |
| O1 | P1 | O2 | C1 | 124.9° | 108.2° |
| O1 | P1 | O3 | C1 | 125.1° | 124.1° |
| O1 | P1 | O2 | HO2 | 48.1° | 73.3° |
| O1 | P1 | C1 | C2 | 48.7° | 97.2° |
| O1 | P1 | C1 | H1 | 131.4° | 82.6° |
| O2 | P1 | O3 | C1 | 125.6° | 124.0° |
| O2 | P1 | O1 | HO1 | 153.5° | 86.8° |
| O2 | P1 | C1 | C2 | 168.4° | 157.5° |
| O2 | P1 | C1 | H1 | 11.6° | 22.7° |
| O3 | P1 | O1 | HO1 | 97.4° | 154.3° |
| O3 | P1 | O2 | HO2 | 60.5° | 45.3° |
| O3 | P1 | C1 | C2 | 71.0° | 30.0° |
| O3 | P1 | C1 | H1 | 109.0° | 150.2° |
| C1 | P1 | O1 | HO1 | 28.6° | 21.1° |
| C1 | P1 | O2 | HO2 | 173.0° | 178.5° |
| P1 | C1 | C2 | H1 | 180.0° | 179.8° |
| P1 | C1 | C2 | C4 | 179.6° | 179.8° |
| P1 | C1 | C2 | H2 | 0.4° | 0.4° |
| C1 | C2 | C4 | H2 | 180.0° | 179.4° |
| C1 | C2 | C4 | C3 | 167.3° | 122.4° |
| C1 | C2 | C4 | H41 | 72.7° | 0.0° |
| C1 | C2 | C4 | H42 | 48.6° | 116.7° |
| H1 | C1 | C2 | C4 | 0.4° | 0.4° |
| H1 | C1 | C2 | H2 | 179.6° | 179.8° |
| C2 | C4 | C3 | H41 | 120.0° | 122.5° |
| C2 | C4 | C3 | H42 | 118.7° | 119.5° |
| C2 | C4 | C3 | S1 | 179.7° | 180.0° |
| C2 | C4 | C3 | H31 | 59.7° | 60.0° |
| C2 | C4 | C3 | H32 | 59.4° | 59.7° |
| C2 | C4 | H41 | H42 | 118.8° | 117.2° |
| H2 | C2 | C4 | C3 | 12.7° | 58.2° |
| H2 | C2 | C4 | H41 | 107.4° | 179.4° |
| H2 | C2 | C4 | H42 | 131.4° | 62.7° |
| C4 | C3 | S1 | H31 | 120.0° | 121.5° |
| C4 | C3 | S1 | H32 | 120.9° | 121.9° |
| C4 | C3 | H31 | H32 | 120.9° | 121.6° |
| C3 | C4 | H41 | H42 | 118.8° | 120.0° |
| C4 | C3 | S1 | C8 | 56.1° | 179.9° |
| S1 | C3 | H31 | H32 | 121.0° | 116.9° |
| S1 | C3 | C4 | H41 | 60.3° | 57.5° |
| S1 | C3 | C4 | H42 | 61.0° | 60.5° |
| C3 | S1 | C8 | C7 | 48.9° | 89.9° |
| C3 | S1 | C8 | C9 | 131.0° | 90.0° |
| H31 | C3 | C4 | H41 | 179.7° | 62.5° |
| H31 | C3 | C4 | H42 | 59.1° | 179.5° |
| H31 | C3 | S1 | C8 | 64.0° | 58.4° |
| H32 | C3 | C4 | H41 | 60.6° | 177.8° |
| H32 | C3 | C4 | H42 | 178.2° | 59.8° |
| H32 | C3 | S1 | C8 | 176.9° | 58.2° |
| S1 | C8 | C7 | OH | 0.0° | 0.2° |
| S1 | C8 | C7 | C6 | 179.9° | 179.9° |
| S1 | C8 | C7 | C9 | 179.9° | 179.9° |
| S1 | C8 | C9 | C10 | 179.9° | 179.9° |
| S1 | C8 | C9 | H9 | 0.1° | 0.1° |
| OH | C7 | C6 | C5 | 179.9° | 180.0° |
| OH | C7 | C6 | C8 | 179.9° | 180.0° |
| OH | C7 | C6 | H6 | 0.1° | 0.0° |
| OH | C7 | C8 | C9 | 179.9° | 180.0° |
| HO7 | OH | C7 | C6 | 110.7° | 108.0° |
| HO7 | OH | C7 | C8 | 69.2° | 72.0° |
| C6 | C5 | C10 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C10 | C9 | 0.2° | 0.0° |
| C6 | C5 | C10 | H10 | 179.8° | 180.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.0° |
| C10 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C10 | C9 | C8 | 0.2° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C5 | C10 | C9 | H9 | 179.8° | 180.0° |
| H5 | C5 | C6 | C7 | 179.8° | 179.9° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H5 | C5 | C10 | C9 | 179.8° | 179.9° |
| H5 | C5 | C10 | H10 | 0.2° | 0.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| H6 | C6 | C7 | C8 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
