S70
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.60Å | |
| C1 | O7 | sing | 1.42Å | 1.45Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.63Å | |
| C2 | O5 | sing | 1.42Å | 1.43Å | |
| C2 | HC2 | sing | 1.10Å | 1.11Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | O6 | doub | 1.23Å | 1.25Å | |
| C4 | P8 | sing | 1.81Å | 1.71Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O7 | P12 | sing | 1.62Å | 1.66Å | |
| P8 | O9 | sing | 1.61Å | 1.60Å | |
| P8 | O10 | doub | 1.49Å | 1.61Å | |
| P8 | O11 | sing | 1.61Å | 1.59Å | |
| P12 | O13 | doub | 1.50Å | 1.59Å | |
| P12 | O14 | sing | 1.62Å | 1.62Å | |
| P12 | O15 | sing | 1.62Å | 1.66Å | |
| HO1 | O11 | sing | 0.98Å | 0.95Å | |
| HO2 | O14 | sing | 0.98Å | 0.95Å | |
| HO3 | O9 | sing | 0.98Å | 0.95Å | |
| HO4 | O15 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O7 | 110.0° | 109.9° |
| C2 | C1 | H11 | 112.0° | 111.6° |
| C2 | C1 | H12 | 112.0° | 110.3° |
| C1 | C2 | C3 | 111.4° | 112.6° |
| C1 | C2 | O5 | 103.8° | 108.5° |
| C1 | C2 | HC2 | 112.6° | 110.1° |
| O7 | C1 | H11 | 112.0° | 108.4° |
| O7 | C1 | H12 | 112.0° | 107.5° |
| C1 | O7 | P12 | 127.6° | 118.2° |
| H11 | C1 | H12 | 98.4° | 109.0° |
| C3 | C2 | O5 | 111.3° | 109.3° |
| C3 | C2 | HC2 | 105.3° | 108.5° |
| C2 | C3 | C4 | 122.9° | 117.0° |
| C2 | C3 | O6 | 122.2° | 121.7° |
| O5 | C2 | HC2 | 112.7° | 107.6° |
| C2 | O5 | HO5 | 103.8° | 106.9° |
| C4 | C3 | O6 | 114.9° | 121.3° |
| C3 | C4 | P8 | 108.8° | 113.9° |
| C3 | C4 | H41 | 112.5° | 109.0° |
| C3 | C4 | H42 | 112.5° | 108.8° |
| P8 | C4 | H41 | 112.4° | 108.0° |
| P8 | C4 | H42 | 112.4° | 108.0° |
| C4 | P8 | O9 | 103.3° | 102.5° |
| C4 | P8 | O10 | 111.9° | 113.7° |
| C4 | P8 | O11 | 111.3° | 102.5° |
| H41 | C4 | H42 | 98.0° | 109.2° |
| O7 | P12 | O13 | 109.7° | 115.1° |
| O7 | P12 | O14 | 112.6° | 103.8° |
| O7 | P12 | O15 | 106.6° | 102.7° |
| O9 | P8 | O10 | 108.3° | 116.1° |
| O9 | P8 | O11 | 110.0° | 104.0° |
| P8 | O9 | HO3 | 109.5° | 118.1° |
| O10 | P8 | O11 | 111.6° | 116.1° |
| P8 | O11 | HO1 | 109.5° | 118.1° |
| O13 | P12 | O14 | 113.5° | 115.3° |
| O13 | P12 | O15 | 106.1° | 115.0° |
| O14 | P12 | O15 | 107.9° | 103.3° |
| P12 | O14 | HO2 | 109.5° | 118.9° |
| P12 | O15 | HO4 | 109.5° | 118.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O7 | H11 | 125.2° | 122.2° |
| C2 | C1 | O7 | H12 | 125.3° | 120.1° |
| C2 | C1 | H11 | H12 | 118.0° | 122.1° |
| C1 | C2 | C3 | O5 | 115.3° | 120.7° |
| C1 | C2 | C3 | HC2 | 122.3° | 122.1° |
| C1 | C2 | O5 | HC2 | 122.1° | 119.2° |
| C1 | C2 | C3 | C4 | 114.4° | 62.1° |
| C1 | C2 | C3 | O6 | 64.7° | 116.9° |
| C1 | C2 | O5 | HO5 | 179.9° | 139.9° |
| C2 | C1 | O7 | P12 | 178.9° | 180.0° |
| O7 | C1 | H11 | H12 | 117.9° | 116.8° |
| O7 | C1 | C2 | C3 | 123.9° | 59.7° |
| O7 | C1 | C2 | O5 | 4.1° | 61.5° |
| O7 | C1 | C2 | HC2 | 118.1° | 179.1° |
| C1 | O7 | P12 | O13 | 178.9° | 180.0° |
| C1 | O7 | P12 | O14 | 53.8° | 53.1° |
| C1 | O7 | P12 | O15 | 64.3° | 54.3° |
| H11 | C1 | C2 | C3 | 1.3° | 180.0° |
| H11 | C1 | C2 | O5 | 121.1° | 58.8° |
| H11 | C1 | C2 | HC2 | 116.7° | 58.8° |
| H11 | C1 | O7 | P12 | 53.7° | 57.8° |
| H12 | C1 | C2 | C3 | 110.8° | 58.7° |
| H12 | C1 | C2 | O5 | 129.4° | 179.9° |
| H12 | C1 | C2 | HC2 | 7.2° | 62.5° |
| H12 | C1 | O7 | P12 | 55.8° | 59.9° |
| C3 | C2 | O5 | HC2 | 118.0° | 117.7° |
| C2 | C3 | C4 | O6 | 179.1° | 179.0° |
| C2 | C3 | C4 | P8 | 177.8° | 179.4° |
| C2 | C3 | C4 | H41 | 57.0° | 60.0° |
| C2 | C3 | C4 | H42 | 52.5° | 58.9° |
| C3 | C2 | O5 | HO5 | 60.1° | 16.7° |
| O5 | C2 | C3 | C4 | 0.9° | 177.2° |
| O5 | C2 | C3 | O6 | 179.9° | 3.9° |
| HC2 | C2 | C3 | C4 | 123.2° | 60.0° |
| HC2 | C2 | C3 | O6 | 57.7° | 121.0° |
| HC2 | C2 | O5 | HO5 | 57.9° | 100.9° |
| C3 | C4 | P8 | H41 | 125.3° | 121.2° |
| C3 | C4 | P8 | H42 | 125.3° | 120.9° |
| C3 | C4 | H41 | H42 | 118.4° | 118.6° |
| C3 | C4 | P8 | O9 | 179.1° | 173.8° |
| C3 | C4 | P8 | O10 | 62.8° | 60.0° |
| C3 | C4 | P8 | O11 | 62.9° | 66.2° |
| O6 | C3 | C4 | P8 | 3.1° | 0.4° |
| O6 | C3 | C4 | H41 | 122.1° | 121.0° |
| O6 | C3 | C4 | H42 | 128.4° | 120.1° |
| P8 | C4 | H41 | H42 | 118.4° | 117.2° |
| C4 | P8 | O9 | O10 | 118.8° | 124.6° |
| C4 | P8 | O9 | O11 | 118.9° | 106.5° |
| C4 | P8 | O10 | O11 | 125.5° | 118.6° |
| C4 | P8 | O11 | HO1 | 92.1° | 177.8° |
| C4 | P8 | O9 | HO3 | 172.1° | 177.7° |
| H41 | C4 | P8 | O9 | 55.6° | 65.0° |
| H41 | C4 | P8 | O10 | 171.9° | 61.2° |
| H41 | C4 | P8 | O11 | 62.4° | 172.7° |
| H42 | C4 | P8 | O9 | 53.8° | 52.9° |
| H42 | C4 | P8 | O10 | 62.5° | 179.2° |
| H42 | C4 | P8 | O11 | 171.9° | 54.7° |
| O7 | P12 | O13 | O14 | 126.9° | 120.9° |
| O7 | P12 | O13 | O15 | 114.9° | 119.1° |
| O7 | P12 | O14 | O15 | 117.4° | 106.9° |
| O7 | P12 | O14 | HO2 | 122.4° | 175.6° |
| O7 | P12 | O15 | HO4 | 102.6° | 173.8° |
| O9 | P8 | O10 | O11 | 121.3° | 122.7° |
| O9 | P8 | O11 | HO1 | 154.0° | 75.7° |
| O10 | P8 | O11 | HO1 | 33.7° | 53.2° |
| O10 | P8 | O9 | HO3 | 53.3° | 53.1° |
| O11 | P8 | O9 | HO3 | 68.9° | 75.8° |
| O13 | P12 | O14 | O15 | 117.3° | 126.3° |
| O13 | P12 | O14 | HO2 | 2.9° | 48.8° |
| O13 | P12 | O15 | HO4 | 140.5° | 48.0° |
| O14 | P12 | O15 | HO4 | 18.6° | 78.5° |
| O15 | P12 | O14 | HO2 | 120.2° | 77.5° |
