DPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P2 | sing | 1.61Å | 1.60Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| P2 | O3 | sing | 1.61Å | 1.59Å | |
| P2 | S1 | doub | 1.86Å | 1.84Å | |
| P2 | O5 | sing | 1.61Å | 1.56Å | |
| O3 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| O5 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P2 | O4 | HO4 | 109.5° | 114.0° |
| O4 | P2 | O3 | 115.3° | 109.5° |
| O4 | P2 | S1 | 100.9° | 109.5° |
| O4 | P2 | O5 | 108.4° | 109.5° |
| O3 | P2 | S1 | 110.1° | 109.5° |
| O3 | P2 | O5 | 105.6° | 109.5° |
| P2 | O3 | C7 | 120.5° | 123.0° |
| S1 | P2 | O5 | 117.0° | 109.5° |
| P2 | O5 | C6 | 129.8° | 123.0° |
| O3 | C7 | C9 | 108.9° | 109.5° |
| O3 | C7 | H71 | 109.7° | 109.5° |
| O3 | C7 | H72 | 109.8° | 109.5° |
| C9 | C7 | H71 | 109.6° | 109.4° |
| C9 | C7 | H72 | 109.8° | 109.5° |
| C7 | C9 | H91 | 109.5° | 109.4° |
| C7 | C9 | H92 | 109.5° | 109.6° |
| C7 | C9 | H93 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.0° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.4° | 109.4° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| O5 | C6 | C8 | 101.9° | 109.5° |
| O5 | C6 | H61 | 112.1° | 109.5° |
| O5 | C6 | H62 | 113.7° | 109.5° |
| C8 | C6 | H61 | 112.1° | 109.5° |
| C8 | C6 | H62 | 113.7° | 109.4° |
| C6 | C8 | H81 | 109.5° | 109.6° |
| C6 | C8 | H82 | 109.5° | 109.4° |
| C6 | C8 | H83 | 109.5° | 109.5° |
| H61 | C6 | H62 | 103.8° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P2 | O3 | S1 | 113.3° | 120.0° |
| O4 | P2 | O3 | O5 | 119.5° | 120.0° |
| O4 | P2 | S1 | O5 | 117.3° | 120.0° |
| O4 | P2 | O3 | C7 | 72.2° | 75.0° |
| O4 | P2 | O5 | C6 | 166.1° | 75.0° |
| HO4 | O4 | P2 | O3 | 138.9° | 60.0° |
| HO4 | O4 | P2 | S1 | 20.3° | 180.0° |
| HO4 | O4 | P2 | O5 | 103.1° | 60.0° |
| O3 | P2 | S1 | O5 | 120.5° | 120.0° |
| P2 | O3 | C7 | C9 | 156.4° | 180.0° |
| P2 | O3 | C7 | H71 | 36.5° | 60.1° |
| P2 | O3 | C7 | H72 | 83.3° | 60.0° |
| O3 | P2 | O5 | C6 | 42.1° | 165.0° |
| S1 | P2 | O3 | C7 | 174.5° | 45.0° |
| S1 | P2 | O5 | C6 | 80.8° | 45.0° |
| O5 | P2 | O3 | C7 | 47.3° | 165.0° |
| P2 | O5 | C6 | C8 | 174.5° | 180.0° |
| P2 | O5 | C6 | H61 | 65.5° | 60.0° |
| P2 | O5 | C6 | H62 | 51.8° | 60.1° |
| O3 | C7 | C9 | H71 | 120.0° | 119.9° |
| O3 | C7 | C9 | H72 | 120.3° | 120.1° |
| O3 | C7 | H71 | H72 | 120.3° | 120.1° |
| O3 | C7 | C9 | H91 | 46.3° | 60.1° |
| O3 | C7 | C9 | H92 | 166.3° | 59.9° |
| O3 | C7 | C9 | H93 | 73.7° | 180.0° |
| C9 | C7 | H71 | H72 | 120.2° | 120.0° |
| C7 | C9 | H91 | H92 | 120.0° | 120.1° |
| C7 | C9 | H91 | H93 | 120.0° | 120.0° |
| C7 | C9 | H92 | H93 | 120.0° | 120.1° |
| H71 | C7 | C9 | H91 | 73.7° | 180.0° |
| H71 | C7 | C9 | H92 | 46.3° | 60.0° |
| H71 | C7 | C9 | H93 | 166.3° | 60.1° |
| H72 | C7 | C9 | H91 | 166.5° | 60.0° |
| H72 | C7 | C9 | H92 | 73.5° | 180.0° |
| H72 | C7 | C9 | H93 | 46.5° | 59.9° |
| H91 | C9 | H92 | H93 | 120.0° | 119.9° |
| O5 | C6 | C8 | H61 | 120.0° | 120.1° |
| O5 | C6 | C8 | H62 | 122.7° | 119.9° |
| O5 | C6 | H61 | H62 | 123.0° | 120.0° |
| O5 | C6 | C8 | H81 | 151.7° | 59.9° |
| O5 | C6 | C8 | H82 | 31.7° | 60.1° |
| O5 | C6 | C8 | H83 | 88.3° | 180.0° |
| C8 | C6 | H61 | H62 | 123.1° | 119.9° |
| C6 | C8 | H81 | H82 | 120.0° | 120.0° |
| C6 | C8 | H81 | H83 | 120.0° | 120.1° |
| C6 | C8 | H82 | H83 | 120.0° | 120.0° |
| H61 | C6 | C8 | H81 | 88.3° | 180.0° |
| H61 | C6 | C8 | H82 | 151.7° | 60.0° |
| H61 | C6 | C8 | H83 | 31.7° | 59.9° |
| H62 | C6 | C8 | H81 | 29.0° | 60.0° |
| H62 | C6 | C8 | H82 | 91.0° | 180.0° |
| H62 | C6 | C8 | H83 | 149.0° | 60.1° |
| H81 | C8 | H82 | H83 | 120.0° | 119.9° |
