P22
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C7 | O7 | sing | 1.43Å | 1.30Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| O7 | PA | sing | 1.61Å | 1.43Å | |
| PA | O1A | sing | 1.61Å | 1.42Å | |
| PA | O2A | doub | 1.48Å | 1.48Å | |
| PA | O3A | sing | 1.61Å | 1.62Å | |
| O1A | H1A | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.60Å | |
| PB | O1B | sing | 1.61Å | 1.49Å | |
| PB | O2B | doub | 1.48Å | 1.49Å | |
| PB | O3B | sing | 1.61Å | 1.48Å | |
| O1B | H1B | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | H61 | 98.2° | 109.4° |
| C7 | C6 | H62 | 151.9° | 109.4° |
| C7 | C6 | H63 | 98.2° | 109.4° |
| C6 | C7 | O7 | 151.9° | 109.5° |
| C6 | C7 | H71 | 98.2° | 109.4° |
| C6 | C7 | H72 | 98.2° | 109.4° |
| H61 | C6 | H62 | 98.2° | 109.5° |
| H61 | C6 | H63 | 107.8° | 109.5° |
| H62 | C6 | H63 | 98.2° | 109.5° |
| O7 | C7 | H71 | 98.2° | 109.5° |
| O7 | C7 | H72 | 98.2° | 109.5° |
| C7 | O7 | PA | 130.4° | 106.8° |
| H71 | C7 | H72 | 107.8° | 109.5° |
| O7 | PA | O1A | 110.9° | 109.4° |
| O7 | PA | O2A | 109.8° | 109.4° |
| O7 | PA | O3A | 108.0° | 109.5° |
| O1A | PA | O2A | 110.2° | 109.5° |
| O1A | PA | O3A | 111.2° | 109.5° |
| PA | O1A | H1A | 110.9° | 106.8° |
| O2A | PA | O3A | 106.6° | 109.5° |
| PA | O3A | PB | 133.0° | 106.8° |
| O3A | PB | O1B | 103.5° | 109.5° |
| O3A | PB | O2B | 100.6° | 109.5° |
| O3A | PB | O3B | 108.5° | 109.5° |
| O1B | PB | O2B | 119.2° | 109.5° |
| O1B | PB | O3B | 113.2° | 109.4° |
| PB | O1B | H1B | 103.5° | 106.9° |
| O2B | PB | O3B | 110.3° | 109.4° |
| PB | O3B | H3B | 108.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | H61 | H62 | 157.1° | 120.0° |
| C7 | C6 | H61 | H63 | 101.4° | 120.0° |
| C7 | C6 | H62 | H63 | 125.3° | 119.9° |
| C6 | C7 | O7 | H71 | 125.3° | 120.0° |
| C6 | C7 | O7 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 101.4° | 119.9° |
| C6 | C7 | O7 | PA | 49.1° | 180.0° |
| H61 | C6 | H62 | H63 | 109.5° | 120.1° |
| H61 | C6 | C7 | O7 | 54.7° | 179.9° |
| H61 | C6 | C7 | H71 | 70.5° | 59.9° |
| H61 | C6 | C7 | H72 | NaN° | 60.0° |
| H62 | C6 | C7 | O7 | 180.0° | 60.0° |
| H62 | C6 | C7 | H71 | 54.7° | 60.1° |
| H62 | C6 | C7 | H72 | 54.7° | 180.0° |
| H63 | C6 | C7 | O7 | 54.7° | 60.0° |
| H63 | C6 | C7 | H71 | 180.0° | NaN° |
| H63 | C6 | C7 | H72 | 70.5° | 60.0° |
| O7 | C7 | H71 | H72 | 101.4° | 120.1° |
| C7 | O7 | PA | O1A | 179.8° | 65.0° |
| C7 | O7 | PA | O2A | 58.2° | 55.0° |
| C7 | O7 | PA | O3A | 57.6° | 175.0° |
| H71 | C7 | O7 | PA | 76.2° | 60.0° |
| H72 | C7 | O7 | PA | 174.4° | 60.0° |
| O7 | PA | O1A | O2A | 121.8° | 120.0° |
| O7 | PA | O1A | O3A | 120.2° | 120.0° |
| O7 | PA | O2A | O3A | 116.7° | 120.0° |
| O7 | PA | O1A | H1A | 180.0° | 60.1° |
| O7 | PA | O3A | PB | 62.1° | 160.0° |
| O1A | PA | O2A | O3A | 120.8° | 120.1° |
| O1A | PA | O3A | PB | 59.8° | 80.0° |
| O2A | PA | O1A | H1A | 58.2° | 180.0° |
| O2A | PA | O3A | PB | 180.0° | 40.0° |
| O3A | PA | O1A | H1A | 59.8° | 60.0° |
| PA | O3A | PB | O1B | 97.8° | 165.0° |
| PA | O3A | PB | O2B | 138.5° | 45.0° |
| PA | O3A | PB | O3B | 22.7° | 75.0° |
| O3A | PB | O1B | O2B | 110.5° | 120.0° |
| O3A | PB | O1B | O3B | 117.2° | 120.0° |
| O3A | PB | O2B | O3B | 114.4° | 120.0° |
| O3A | PB | O1B | H1B | 180.0° | 180.0° |
| O3A | PB | O3B | H3B | 180.0° | 60.0° |
| O1B | PB | O2B | O3B | 133.5° | 119.9° |
| O1B | PB | O3B | H3B | 65.8° | 60.0° |
| O2B | PB | O1B | H1B | 69.5° | 60.0° |
| O2B | PB | O3B | H3B | 70.7° | 180.0° |
| O3B | PB | O1B | H1B | 62.8° | 60.0° |
