DED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P4 | sing | 1.61Å | 1.33Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | P4 | doub | 1.48Å | 1.52Å | |
| O3 | P4 | sing | 1.61Å | 1.51Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| P4 | O5 | sing | 1.61Å | 1.54Å | |
| O5 | P8 | sing | 1.61Å | 1.54Å | |
| O6 | P8 | doub | 1.48Å | 1.35Å | |
| O7 | P8 | sing | 1.61Å | 1.51Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| P8 | O9 | sing | 1.61Å | 1.52Å | |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | N12 | sing | 1.47Å | 1.47Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C14 | sing | 1.47Å | 1.48Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P4 | O1 | HO1 | 109.7° | 106.7° |
| O1 | P4 | O2 | 109.7° | 109.4° |
| O1 | P4 | O3 | 114.7° | 109.4° |
| O1 | P4 | O5 | 113.1° | 109.5° |
| O2 | P4 | O3 | 105.8° | 109.5° |
| O2 | P4 | O5 | 106.0° | 109.5° |
| P4 | O3 | HO3 | 114.8° | 106.9° |
| O3 | P4 | O5 | 106.8° | 109.5° |
| P4 | O5 | P8 | 115.2° | 106.8° |
| O5 | P8 | O6 | 111.5° | 109.5° |
| O5 | P8 | O7 | 104.5° | 109.5° |
| O5 | P8 | O9 | 106.1° | 109.5° |
| O6 | P8 | O7 | 117.7° | 109.4° |
| O6 | P8 | O9 | 109.0° | 109.4° |
| P8 | O7 | HO7 | 104.6° | 106.8° |
| O7 | P8 | O9 | 107.2° | 109.4° |
| P8 | O9 | C10 | 113.8° | 106.9° |
| O9 | C10 | C11 | 109.4° | 109.5° |
| O9 | C10 | H101 | 112.2° | 109.5° |
| O9 | C10 | H102 | 112.2° | 109.5° |
| C11 | C10 | H101 | 112.3° | 109.5° |
| C11 | C10 | H102 | 112.2° | 109.4° |
| C10 | C11 | N12 | 107.5° | 109.5° |
| C10 | C11 | H111 | 112.9° | 109.4° |
| C10 | C11 | H112 | 112.9° | 109.5° |
| H101 | C10 | H102 | 98.2° | 109.5° |
| N12 | C11 | H111 | 113.0° | 109.5° |
| N12 | C11 | H112 | 113.0° | 109.5° |
| C11 | N12 | C13 | 110.5° | 106.7° |
| C11 | N12 | C14 | 107.4° | 106.7° |
| H111 | C11 | H112 | 97.5° | 109.4° |
| C13 | N12 | C14 | 110.7° | 106.7° |
| N12 | C13 | H131 | 110.5° | 109.5° |
| N12 | C13 | H132 | 111.8° | 109.5° |
| N12 | C13 | H133 | 111.8° | 109.5° |
| N12 | C14 | H141 | 107.3° | 109.5° |
| N12 | C14 | H142 | 113.0° | 109.4° |
| N12 | C14 | H143 | 113.0° | 109.4° |
| H131 | C13 | H132 | 111.8° | 109.4° |
| H131 | C13 | H133 | 111.9° | 109.5° |
| H132 | C13 | H133 | 98.6° | 109.5° |
| H141 | C14 | H142 | 113.1° | 109.5° |
| H141 | C14 | H143 | 113.0° | 109.6° |
| H142 | C14 | H143 | 97.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P4 | O2 | O3 | 124.3° | 120.0° |
| O1 | P4 | O2 | O5 | 122.5° | 120.0° |
| O1 | P4 | O3 | O5 | 126.2° | 120.0° |
| O1 | P4 | O3 | HO3 | 180.0° | 60.0° |
| O1 | P4 | O5 | P8 | 89.4° | 180.0° |
| HO1 | O1 | P4 | O2 | 179.9° | 60.0° |
| HO1 | O1 | P4 | O3 | 61.0° | 60.0° |
| HO1 | O1 | P4 | O5 | 62.0° | 180.0° |
| O2 | P4 | O3 | O5 | 112.6° | 120.0° |
| O2 | P4 | O3 | HO3 | 58.9° | 180.0° |
| O2 | P4 | O5 | P8 | 30.9° | 60.0° |
| O3 | P4 | O5 | P8 | 143.4° | 60.1° |
| HO3 | O3 | P4 | O5 | 53.8° | 59.9° |
| P4 | O5 | P8 | O6 | 115.5° | 60.0° |
| P4 | O5 | P8 | O7 | 12.7° | 60.0° |
| P4 | O5 | P8 | O9 | 125.9° | 180.0° |
| O5 | P8 | O6 | O7 | 120.8° | 120.0° |
| O5 | P8 | O6 | O9 | 116.9° | 120.0° |
| O5 | P8 | O7 | O9 | 112.4° | 120.1° |
| O5 | P8 | O7 | HO7 | 180.0° | 60.0° |
| O5 | P8 | O9 | C10 | 102.5° | 180.0° |
| O6 | P8 | O7 | O9 | 123.3° | 119.9° |
| O6 | P8 | O7 | HO7 | 55.6° | 180.0° |
| O6 | P8 | O9 | C10 | 17.7° | 60.0° |
| O7 | P8 | O9 | C10 | 146.2° | 60.0° |
| HO7 | O7 | P8 | O9 | 67.6° | 60.1° |
| P8 | O9 | C10 | C11 | 168.9° | 180.0° |
| P8 | O9 | C10 | H101 | 65.8° | 60.0° |
| P8 | O9 | C10 | H102 | 43.7° | 60.0° |
| O9 | C10 | C11 | H101 | 125.3° | 120.0° |
| O9 | C10 | C11 | H102 | 125.2° | 120.0° |
| O9 | C10 | H101 | H102 | 118.1° | 120.0° |
| O9 | C10 | C11 | N12 | 156.2° | 62.8° |
| O9 | C10 | C11 | H111 | 78.5° | 57.2° |
| O9 | C10 | C11 | H112 | 30.9° | 177.1° |
| C11 | C10 | H101 | H102 | 118.2° | 119.9° |
| C10 | C11 | N12 | H111 | 125.2° | 120.0° |
| C10 | C11 | N12 | H112 | 125.3° | 120.1° |
| C10 | C11 | H111 | H112 | 118.8° | 120.0° |
| C10 | C11 | N12 | C13 | 114.8° | 76.5° |
| C10 | C11 | N12 | C14 | 6.0° | 169.8° |
| H101 | C10 | C11 | N12 | 30.9° | 177.2° |
| H101 | C10 | C11 | H111 | 156.2° | 62.9° |
| H101 | C10 | C11 | H112 | 94.4° | 57.1° |
| H102 | C10 | C11 | N12 | 78.6° | 57.2° |
| H102 | C10 | C11 | H111 | 46.7° | 177.2° |
| H102 | C10 | C11 | H112 | 156.1° | 62.8° |
| N12 | C11 | H111 | H112 | 118.9° | 120.0° |
| C11 | N12 | C13 | C14 | 118.8° | 113.8° |
| C11 | N12 | C13 | H131 | 180.0° | 179.9° |
| C11 | N12 | C13 | H132 | 54.7° | 60.0° |
| C11 | N12 | C13 | H133 | 54.7° | 60.0° |
| C11 | N12 | C14 | H141 | 180.0° | 61.4° |
| C11 | N12 | C14 | H142 | 54.7° | 178.6° |
| C11 | N12 | C14 | H143 | 54.7° | 58.6° |
| H111 | C11 | N12 | C13 | 120.0° | 163.6° |
| H111 | C11 | N12 | C14 | 119.2° | 49.8° |
| H112 | C11 | N12 | C13 | 10.5° | 43.6° |
| H112 | C11 | N12 | C14 | 131.3° | 70.2° |
| N12 | C13 | H131 | H132 | 125.2° | 120.0° |
| N12 | C13 | H131 | H133 | 125.3° | 120.1° |
| N12 | C13 | H132 | H133 | 117.7° | 120.0° |
| C13 | N12 | C14 | H141 | 59.4° | 175.2° |
| C13 | N12 | C14 | H142 | 66.0° | 64.8° |
| C13 | N12 | C14 | H143 | 175.4° | 55.2° |
| C14 | N12 | C13 | H131 | 61.2° | 66.2° |
| C14 | N12 | C13 | H132 | 173.5° | 173.8° |
| C14 | N12 | C13 | H133 | 64.1° | 53.8° |
| N12 | C14 | H141 | H142 | 125.3° | 120.0° |
| N12 | C14 | H141 | H143 | 125.2° | 120.0° |
| N12 | C14 | H142 | H143 | 118.9° | 119.9° |
| H131 | C13 | H132 | H133 | 117.8° | 120.0° |
| H141 | C14 | H142 | H143 | 119.0° | 120.1° |
