DZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P1 | sing | 1.61Å | 1.78Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| P1 | S1 | doub | 1.86Å | 2.08Å | |
| P1 | O2 | sing | 1.61Å | 1.61Å | |
| P1 | O1 | sing | 1.61Å | 1.62Å | |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C2 | H23 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | O4 | HO4 | 113.6° | 106.8° |
| O4 | P1 | S1 | 113.6° | 109.5° |
| O4 | P1 | O2 | 110.5° | 109.5° |
| O4 | P1 | O1 | 109.2° | 109.5° |
| S1 | P1 | O2 | 107.5° | 109.5° |
| S1 | P1 | O1 | 110.9° | 109.5° |
| O2 | P1 | O1 | 104.7° | 109.5° |
| P1 | O2 | C1 | 124.5° | 106.8° |
| P1 | O1 | C2 | 118.9° | 106.8° |
| O2 | C1 | H11 | 124.5° | 109.4° |
| O2 | C1 | H12 | 106.9° | 109.5° |
| O2 | C1 | H13 | 106.9° | 109.5° |
| H11 | C1 | H12 | 106.9° | 109.5° |
| H11 | C1 | H13 | 106.9° | 109.5° |
| H12 | C1 | H13 | 102.7° | 109.5° |
| O1 | C2 | H21 | 118.9° | 109.4° |
| O1 | C2 | H22 | 108.8° | 109.5° |
| O1 | C2 | H23 | 108.8° | 109.5° |
| H21 | C2 | H22 | 108.8° | 109.5° |
| H21 | C2 | H23 | 108.8° | 109.5° |
| H22 | C2 | H23 | 101.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | S1 | O2 | 122.6° | 120.0° |
| O4 | P1 | S1 | O1 | 123.5° | 120.0° |
| O4 | P1 | O2 | O1 | 117.5° | 120.0° |
| O4 | P1 | O2 | C1 | 77.6° | 75.0° |
| O4 | P1 | O1 | C2 | 8.9° | 75.0° |
| HO4 | O4 | P1 | S1 | 180.0° | 180.0° |
| HO4 | O4 | P1 | O2 | 59.0° | 60.0° |
| HO4 | O4 | P1 | O1 | 55.6° | 60.0° |
| S1 | P1 | O2 | O1 | 118.0° | 120.0° |
| S1 | P1 | O2 | C1 | 157.8° | 45.0° |
| S1 | P1 | O1 | C2 | 117.1° | 45.0° |
| P1 | O2 | C1 | H11 | 179.9° | 180.0° |
| P1 | O2 | C1 | H12 | 54.7° | 60.0° |
| P1 | O2 | C1 | H13 | 54.7° | 60.1° |
| O2 | P1 | O1 | C2 | 127.2° | 165.0° |
| O1 | P1 | O2 | C1 | 39.8° | 165.0° |
| P1 | O1 | C2 | H21 | 180.0° | 180.0° |
| P1 | O1 | C2 | H22 | 54.8° | 60.0° |
| P1 | O1 | C2 | H23 | 54.8° | 60.0° |
| O2 | C1 | H11 | H12 | 125.3° | 120.0° |
| O2 | C1 | H11 | H13 | 125.2° | 119.9° |
| O2 | C1 | H12 | H13 | 112.3° | 120.0° |
| H11 | C1 | H12 | H13 | 112.3° | 120.0° |
| O1 | C2 | H21 | H22 | 125.2° | 120.0° |
| O1 | C2 | H21 | H23 | 125.2° | 120.0° |
| O1 | C2 | H22 | H23 | 114.6° | 120.0° |
| H21 | C2 | H22 | H23 | 114.5° | 120.0° |
