DHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | doub | 1.22Å | 1.30Å | |
| C3 | C1 | sing | 1.51Å | 1.51Å | |
| C3 | O4 | sing | 1.36Å | 1.23Å | |
| O4 | HO4 | sing | 0.98Å | 0.95Å | |
| C1 | C7 | sing | 1.52Å | 1.34Å | |
| C1 | H2 | sing | 1.10Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C7 | P1 | sing | 1.77Å | 1.76Å | |
| C7 | H3 | sing | 1.10Å | 1.10Å | |
| C7 | H7 | sing | 1.10Å | 1.08Å | |
| P1 | O6 | doub | 1.49Å | 1.51Å | |
| P1 | C6 | sing | 1.80Å | 1.82Å | |
| P1 | O7 | sing | 1.61Å | 1.49Å | |
| O7 | HO7 | sing | 0.98Å | 0.95Å | |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | doub | 1.23Å | 1.24Å | |
| C5 | C4 | sing | 1.51Å | 1.54Å | |
| C4 | C2 | sing | 1.50Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.22Å | 1.26Å | |
| C2 | O3 | sing | 1.36Å | 1.26Å | |
| O3 | HO3 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C1 | 124.0° | 125.5° |
| O2 | C3 | O4 | 120.1° | 123.1° |
| C1 | C3 | O4 | 115.8° | 111.4° |
| C3 | C1 | C7 | 121.1° | 112.2° |
| C3 | C1 | H2 | 62.3° | 108.7° |
| C3 | C1 | H1 | 119.4° | 108.7° |
| C3 | O4 | HO4 | 109.5° | 114.9° |
| C7 | C1 | H2 | 58.8° | 109.3° |
| C7 | C1 | H1 | 119.5° | 109.3° |
| C1 | C7 | P1 | 125.0° | 112.2° |
| C1 | C7 | H3 | 62.6° | 110.5° |
| C1 | C7 | H7 | 117.5° | 110.5° |
| H2 | C1 | H1 | 178.1° | 108.5° |
| P1 | C7 | H3 | 62.4° | 108.2° |
| P1 | C7 | H7 | 117.5° | 108.1° |
| C7 | P1 | O6 | 105.9° | 115.0° |
| C7 | P1 | C6 | 103.1° | 106.0° |
| C7 | P1 | O7 | 114.2° | 103.8° |
| H3 | C7 | H7 | 179.9° | 107.2° |
| O6 | P1 | C6 | 107.4° | 113.3° |
| O6 | P1 | O7 | 118.0° | 114.9° |
| C6 | P1 | O7 | 107.1° | 102.5° |
| P1 | C6 | C5 | 109.4° | 114.0° |
| P1 | C6 | H61 | 109.5° | 108.3° |
| P1 | C6 | H62 | 109.5° | 108.3° |
| P1 | O7 | HO7 | 109.5° | 119.5° |
| C5 | C6 | H61 | 109.4° | 108.5° |
| C5 | C6 | H62 | 109.5° | 108.6° |
| C6 | C5 | O5 | 124.5° | 121.6° |
| C6 | C5 | C4 | 117.0° | 116.1° |
| H61 | C6 | H62 | 109.5° | 109.0° |
| O5 | C5 | C4 | 118.5° | 122.3° |
| C5 | C4 | C2 | 112.5° | 115.0° |
| C5 | C4 | H41 | 108.5° | 109.5° |
| C5 | C4 | H42 | 107.8° | 108.0° |
| C2 | C4 | H41 | 108.5° | 108.3° |
| C2 | C4 | H42 | 107.8° | 108.0° |
| C4 | C2 | O1 | 118.4° | 124.1° |
| C4 | C2 | O3 | 118.1° | 112.5° |
| H41 | C4 | H42 | 111.9° | 107.8° |
| O1 | C2 | O3 | 123.5° | 123.4° |
| C2 | O3 | HO3 | 109.5° | 114.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C1 | O4 | 179.1° | 179.9° |
| O2 | C3 | O4 | HO4 | 0.0° | 0.0° |
| O2 | C3 | C1 | C7 | 0.8° | 1.0° |
| O2 | C3 | C1 | H2 | 1.7° | 120.0° |
| O2 | C3 | C1 | H1 | 179.2° | 122.0° |
| C1 | C3 | O4 | HO4 | 179.2° | 179.9° |
| C3 | C1 | C7 | H2 | 0.9° | 120.7° |
| C3 | C1 | C7 | H1 | 180.0° | 120.7° |
| C3 | C1 | H2 | H1 | 155.8° | 118.1° |
| C3 | C1 | C7 | P1 | 179.2° | 179.2° |
| C3 | C1 | C7 | H3 | 179.3° | 60.0° |
| C3 | C1 | C7 | H7 | 0.8° | 58.5° |
| O4 | C3 | C1 | C7 | 178.3° | 179.0° |
| O4 | C3 | C1 | H2 | 177.4° | 60.1° |
| O4 | C3 | C1 | H1 | 1.7° | 57.9° |
| C7 | C1 | H2 | H1 | 25.1° | 119.1° |
| C1 | C7 | P1 | H3 | 0.0° | 122.1° |
| C1 | C7 | P1 | H7 | 180.0° | 122.1° |
| C1 | C7 | H3 | H7 | 147.0° | 120.4° |
| C1 | C7 | P1 | O6 | 148.6° | 51.9° |
| C1 | C7 | P1 | C6 | 98.7° | 177.9° |
| C1 | C7 | P1 | O7 | 17.0° | 74.4° |
| H2 | C1 | C7 | P1 | 178.3° | 58.6° |
| H2 | C1 | C7 | H3 | 178.3° | 179.4° |
| H2 | C1 | C7 | H7 | 1.7° | 62.2° |
| H1 | C1 | C7 | P1 | 0.8° | 60.0° |
| H1 | C1 | C7 | H3 | 0.8° | 60.7° |
| H1 | C1 | C7 | H7 | 179.2° | 179.2° |
| P1 | C7 | H3 | H7 | 33.0° | 116.4° |
| C7 | P1 | O6 | C6 | 109.7° | 122.2° |
| C7 | P1 | O6 | O7 | 129.3° | 120.4° |
| C7 | P1 | C6 | O7 | 120.8° | 108.5° |
| C7 | P1 | O7 | HO7 | 111.9° | 116.2° |
| C7 | P1 | C6 | C5 | 167.4° | 180.0° |
| C7 | P1 | C6 | H61 | 47.5° | 59.0° |
| C7 | P1 | C6 | H62 | 72.5° | 59.1° |
| H3 | C7 | P1 | O6 | 148.5° | 174.0° |
| H3 | C7 | P1 | C6 | 98.8° | 59.9° |
| H3 | C7 | P1 | O7 | 17.0° | 47.7° |
| H7 | C7 | P1 | O6 | 31.4° | 70.2° |
| H7 | C7 | P1 | C6 | 81.3° | 55.9° |
| H7 | C7 | P1 | O7 | 163.0° | 163.5° |
| O6 | P1 | C6 | O7 | 127.7° | 124.4° |
| O6 | P1 | O7 | HO7 | 122.7° | 117.4° |
| O6 | P1 | C6 | C5 | 81.0° | 52.9° |
| O6 | P1 | C6 | H61 | 159.0° | 68.0° |
| O6 | P1 | C6 | H62 | 39.0° | 173.9° |
| C6 | P1 | O7 | HO7 | 1.5° | 6.0° |
| P1 | C6 | C5 | H61 | 120.0° | 120.8° |
| P1 | C6 | C5 | H62 | 120.0° | 120.8° |
| P1 | C6 | H61 | H62 | 120.0° | 117.6° |
| P1 | C6 | C5 | O5 | 81.1° | 1.6° |
| P1 | C6 | C5 | C4 | 98.6° | 179.1° |
| O7 | P1 | C6 | C5 | 46.7° | 71.5° |
| O7 | P1 | C6 | H61 | 73.3° | 167.6° |
| O7 | P1 | C6 | H62 | 166.7° | 49.5° |
| C5 | C6 | H61 | H62 | 120.0° | 118.1° |
| C6 | C5 | O5 | C4 | 179.7° | 179.2° |
| C6 | C5 | C4 | C2 | 123.9° | 152.2° |
| C6 | C5 | C4 | H41 | 3.9° | 30.0° |
| C6 | C5 | C4 | H42 | 117.4° | 87.1° |
| H61 | C6 | C5 | O5 | 158.9° | 119.2° |
| H61 | C6 | C5 | C4 | 21.4° | 60.0° |
| H62 | C6 | C5 | O5 | 38.9° | 122.4° |
| H62 | C6 | C5 | C4 | 141.4° | 58.4° |
| O5 | C5 | C4 | C2 | 55.8° | 28.6° |
| O5 | C5 | C4 | H41 | 175.8° | 150.8° |
| O5 | C5 | C4 | H42 | 62.9° | 92.1° |
| C5 | C4 | C2 | H41 | 120.0° | 122.8° |
| C5 | C4 | C2 | H42 | 118.7° | 120.6° |
| C5 | C4 | H41 | H42 | 118.8° | 117.2° |
| C5 | C4 | C2 | O1 | 50.0° | 2.9° |
| C5 | C4 | C2 | O3 | 130.2° | 176.9° |
| C2 | C4 | H41 | H42 | 118.7° | 116.7° |
| C4 | C2 | O1 | O3 | 179.8° | 179.8° |
| C4 | C2 | O3 | HO3 | 179.8° | 179.8° |
| H41 | C4 | C2 | O1 | 170.0° | 119.9° |
| H41 | C4 | C2 | O3 | 10.2° | 60.3° |
| H42 | C4 | C2 | O1 | 68.7° | 123.5° |
| H42 | C4 | C2 | O3 | 111.1° | 56.3° |
| O1 | C2 | O3 | HO3 | 0.0° | 0.0° |
