PDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O1 | sing | 1.61Å | 1.65Å | |
| P1 | O2 | sing | 1.61Å | 1.46Å | |
| P1 | O3 | doub | 1.48Å | 1.47Å | |
| P1 | C8 | sing | 1.82Å | 1.75Å | |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | HC91 | sing | 1.09Å | 1.11Å | |
| C9 | HC92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | N2 | sing | 1.35Å | 1.39Å | |
| C11 | O6 | doub | 1.21Å | 1.21Å | |
| N2 | C12 | sing | 1.46Å | 1.49Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C12 | C1D | sing | 1.53Å | 1.49Å | |
| C12 | C13 | sing | 1.51Å | 1.57Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C1D | H1D1 | sing | 1.09Å | 1.12Å | |
| C1D | H1D2 | sing | 1.09Å | 1.11Å | |
| C1D | H1D3 | sing | 1.09Å | 1.11Å | |
| C13 | O7 | doub | 1.21Å | 1.23Å | |
| C13 | O8 | sing | 1.34Å | 1.23Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.48Å | 1.51Å | |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| N1 | O4 | doub | 1.22Å | 1.25Å | |
| N1 | O5 | sing | 1.22Å | 1.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | O2 | 107.5° | 109.4° |
| O1 | P1 | O3 | 109.9° | 109.4° |
| O1 | P1 | C8 | 101.9° | 109.5° |
| P1 | O1 | C1 | 120.0° | 106.8° |
| O2 | P1 | O3 | 117.1° | 109.5° |
| O2 | P1 | C8 | 109.9° | 109.5° |
| P1 | O2 | HO2 | 107.5° | 106.8° |
| O3 | P1 | C8 | 109.4° | 109.5° |
| P1 | C8 | C9 | 115.5° | 109.5° |
| P1 | C8 | HC81 | 110.0° | 109.5° |
| P1 | C8 | HC82 | 110.0° | 109.5° |
| O1 | C1 | C2 | 118.8° | 120.1° |
| O1 | C1 | C6 | 117.6° | 120.0° |
| C9 | C8 | HC81 | 110.0° | 109.4° |
| C9 | C8 | HC82 | 110.1° | 109.5° |
| C8 | C9 | C10 | 109.0° | 109.5° |
| C8 | C9 | HC91 | 112.4° | 109.4° |
| C8 | C9 | HC92 | 112.4° | 109.5° |
| HC81 | C8 | HC82 | 100.1° | 109.5° |
| C10 | C9 | HC91 | 112.4° | 109.5° |
| C10 | C9 | HC92 | 112.4° | 109.5° |
| C9 | C10 | C11 | 110.7° | 109.4° |
| C9 | C10 | H101 | 111.8° | 109.4° |
| C9 | C10 | H102 | 111.7° | 109.5° |
| HC91 | C9 | HC92 | 98.0° | 109.5° |
| C11 | C10 | H101 | 111.7° | 109.5° |
| C11 | C10 | H102 | 111.8° | 109.5° |
| C10 | C11 | N2 | 116.0° | 120.0° |
| C10 | C11 | O6 | 118.9° | 120.0° |
| H101 | C10 | H102 | 98.6° | 109.5° |
| N2 | C11 | O6 | 125.0° | 120.0° |
| C11 | N2 | C12 | 129.8° | 120.0° |
| C11 | N2 | HN2 | 110.8° | 120.0° |
| C12 | N2 | HN2 | 119.4° | 120.1° |
| N2 | C12 | C1D | 124.9° | 109.4° |
| N2 | C12 | C13 | 114.2° | 109.4° |
| N2 | C12 | H12 | 91.8° | 109.5° |
| C1D | C12 | C13 | 111.3° | 109.5° |
| C1D | C12 | H12 | 96.7° | 109.5° |
| C12 | C1D | H1D1 | 106.7° | 109.5° |
| C12 | C1D | H1D2 | 124.9° | 109.5° |
| C12 | C1D | H1D3 | 106.7° | 109.5° |
| C13 | C12 | H12 | 114.0° | 109.5° |
| C12 | C13 | O7 | 119.4° | 120.0° |
| C12 | C13 | O8 | 118.7° | 120.0° |
| H1D1 | C1D | H1D2 | 106.8° | 109.5° |
| H1D1 | C1D | H1D3 | 102.9° | 109.5° |
| H1D2 | C1D | H1D3 | 106.8° | 109.4° |
| O7 | C13 | O8 | 121.8° | 120.0° |
| C13 | O8 | HO8 | 118.7° | 120.0° |
| C2 | C1 | C6 | 123.5° | 119.9° |
| C1 | C2 | C3 | 117.8° | 120.0° |
| C1 | C2 | HC2 | 121.5° | 120.0° |
| C1 | C6 | C5 | 117.3° | 120.0° |
| C1 | C6 | HC6 | 120.9° | 120.0° |
| C3 | C2 | HC2 | 120.7° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C2 | C3 | HC3 | 119.8° | 119.9° |
| C5 | C6 | HC6 | 121.8° | 120.0° |
| C6 | C5 | C4 | 120.8° | 120.0° |
| C6 | C5 | HC5 | 118.7° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.1° |
| C5 | C4 | N1 | 120.3° | 119.9° |
| C4 | C5 | HC5 | 120.4° | 120.0° |
| C3 | C4 | N1 | 120.1° | 120.0° |
| C4 | C3 | HC3 | 119.2° | 120.0° |
| C4 | N1 | O4 | 121.1° | 120.0° |
| C4 | N1 | O5 | 119.3° | 119.9° |
| O4 | N1 | O5 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | O3 | 124.2° | 120.0° |
| O1 | P1 | O2 | C8 | 110.1° | 120.0° |
| O1 | P1 | O3 | C8 | 111.2° | 120.0° |
| O1 | P1 | O2 | HO2 | 180.0° | 60.0° |
| O1 | P1 | C8 | C9 | 60.5° | 175.0° |
| O1 | P1 | C8 | HC81 | 64.8° | 65.0° |
| O1 | P1 | C8 | HC82 | 174.2° | 55.0° |
| P1 | O1 | C1 | C2 | 73.1° | 90.0° |
| P1 | O1 | C1 | C6 | 104.4° | 90.3° |
| O2 | P1 | O3 | C8 | 125.9° | 120.0° |
| O2 | P1 | O1 | C1 | 62.8° | 65.0° |
| O2 | P1 | C8 | C9 | 53.3° | 65.0° |
| O2 | P1 | C8 | HC81 | 178.6° | 55.0° |
| O2 | P1 | C8 | HC82 | 72.0° | 174.9° |
| O3 | P1 | O1 | C1 | 65.7° | 55.0° |
| O3 | P1 | O2 | HO2 | 55.8° | 180.0° |
| O3 | P1 | C8 | C9 | 176.8° | 55.1° |
| O3 | P1 | C8 | HC81 | 51.5° | 175.0° |
| O3 | P1 | C8 | HC82 | 57.9° | 65.0° |
| C8 | P1 | O1 | C1 | 178.3° | 175.0° |
| C8 | P1 | O2 | HO2 | 69.9° | 60.0° |
| P1 | C8 | C9 | HC81 | 125.3° | 120.0° |
| P1 | C8 | C9 | HC82 | 125.3° | 120.1° |
| P1 | C8 | HC81 | HC82 | 115.8° | 120.0° |
| P1 | C8 | C9 | C10 | 174.6° | 180.0° |
| P1 | C8 | C9 | HC91 | 49.3° | 60.0° |
| P1 | C8 | C9 | HC92 | 60.1° | 60.0° |
| O1 | C1 | C2 | C6 | 177.4° | 179.7° |
| O1 | C1 | C2 | C3 | 176.7° | 179.9° |
| O1 | C1 | C2 | HC2 | 3.3° | 0.1° |
| O1 | C1 | C6 | C5 | 176.7° | 179.8° |
| O1 | C1 | C6 | HC6 | 3.3° | 0.3° |
| C9 | C8 | HC81 | HC82 | 115.9° | 120.0° |
| C8 | C9 | C10 | HC91 | 125.3° | 120.0° |
| C8 | C9 | C10 | HC92 | 125.3° | 120.0° |
| C8 | C9 | HC91 | HC92 | 118.3° | 120.0° |
| C8 | C9 | C10 | C11 | 163.7° | 180.0° |
| C8 | C9 | C10 | H101 | 38.5° | 60.0° |
| C8 | C9 | C10 | H102 | 71.0° | 60.0° |
| HC81 | C8 | C9 | C10 | 60.1° | 60.0° |
| HC81 | C8 | C9 | HC91 | 174.6° | 180.0° |
| HC81 | C8 | C9 | HC92 | 65.1° | 60.0° |
| HC82 | C8 | C9 | C10 | 49.3° | 60.0° |
| HC82 | C8 | C9 | HC91 | 75.9° | 60.0° |
| HC82 | C8 | C9 | HC92 | 174.6° | 180.0° |
| C10 | C9 | HC91 | HC92 | 118.3° | 120.0° |
| C9 | C10 | C11 | H101 | 125.3° | 119.9° |
| C9 | C10 | C11 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 117.6° | 120.0° |
| C9 | C10 | C11 | N2 | 79.0° | 180.0° |
| C9 | C10 | C11 | O6 | 97.0° | 0.0° |
| HC91 | C9 | C10 | C11 | 71.0° | 60.0° |
| HC91 | C9 | C10 | H101 | 163.7° | 180.0° |
| HC91 | C9 | C10 | H102 | 54.3° | 60.0° |
| HC92 | C9 | C10 | C11 | 38.5° | 60.0° |
| HC92 | C9 | C10 | H101 | 86.8° | 60.0° |
| HC92 | C9 | C10 | H102 | 163.8° | 179.9° |
| C11 | C10 | H101 | H102 | 117.7° | 120.0° |
| C10 | C11 | N2 | O6 | 175.7° | 180.0° |
| C10 | C11 | N2 | C12 | 143.5° | 180.0° |
| C10 | C11 | N2 | HN2 | 36.5° | 0.0° |
| H101 | C10 | C11 | N2 | 46.3° | 60.0° |
| H101 | C10 | C11 | O6 | 137.7° | 119.9° |
| H102 | C10 | C11 | N2 | 155.7° | 60.0° |
| H102 | C10 | C11 | O6 | 28.3° | 120.0° |
| C11 | N2 | C12 | HN2 | 180.0° | 180.0° |
| C11 | N2 | C12 | C1D | 128.2° | 85.0° |
| C11 | N2 | C12 | C13 | 14.9° | 155.0° |
| C11 | N2 | C12 | H12 | 132.3° | 35.0° |
| O6 | C11 | N2 | C12 | 32.2° | 0.0° |
| O6 | C11 | N2 | HN2 | 147.8° | 180.0° |
| N2 | C12 | C1D | C13 | 144.0° | 119.9° |
| N2 | C12 | C1D | H12 | 96.9° | 120.0° |
| N2 | C12 | C13 | H12 | 103.8° | 120.0° |
| N2 | C12 | C1D | H1D1 | 54.7° | 60.0° |
| N2 | C12 | C1D | H1D2 | 180.0° | 60.0° |
| N2 | C12 | C1D | H1D3 | 54.7° | 179.9° |
| N2 | C12 | C13 | O7 | 98.7° | 0.0° |
| N2 | C12 | C13 | O8 | 81.8° | 180.0° |
| HN2 | N2 | C12 | C1D | 51.7° | 95.0° |
| HN2 | N2 | C12 | C13 | 165.1° | 25.0° |
| HN2 | N2 | C12 | H12 | 47.7° | 145.0° |
| C1D | C12 | C13 | H12 | 108.1° | 120.0° |
| C12 | C1D | H1D1 | H1D2 | 135.6° | 120.1° |
| C12 | C1D | H1D1 | H1D3 | 112.2° | 120.0° |
| C12 | C1D | H1D2 | H1D3 | 125.3° | 120.0° |
| C1D | C12 | C13 | O7 | 113.2° | 120.0° |
| C1D | C12 | C13 | O8 | 66.3° | 60.0° |
| C13 | C12 | C1D | H1D1 | 89.3° | 180.0° |
| C13 | C12 | C1D | H1D2 | 35.9° | 59.9° |
| C13 | C12 | C1D | H1D3 | 161.2° | 60.0° |
| C12 | C13 | O7 | O8 | 179.4° | 180.0° |
| C12 | C13 | O8 | HO8 | 180.0° | 180.0° |
| H12 | C12 | C1D | H1D1 | 151.6° | 60.0° |
| H12 | C12 | C1D | H1D2 | 83.1° | 180.0° |
| H12 | C12 | C1D | H1D3 | 42.2° | 60.0° |
| H12 | C12 | C13 | O7 | 5.1° | 120.0° |
| H12 | C12 | C13 | O8 | 174.4° | 60.0° |
| H1D1 | C1D | H1D2 | H1D3 | 109.5° | 120.0° |
| O7 | C13 | O8 | HO8 | 0.6° | 0.1° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.5° |
| C2 | C1 | C6 | HC6 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C6 | C1 | C2 | HC2 | 179.4° | 179.8° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.5° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | HC5 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 176.7° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.9° | 179.9° |
| HC2 | C2 | C3 | HC3 | 0.1° | 0.0° |
| C6 | C5 | C4 | HC5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.6° | 0.1° |
| C6 | C5 | C4 | N1 | 176.7° | 179.8° |
| HC6 | C6 | C5 | C4 | 180.0° | 180.0° |
| HC6 | C6 | C5 | HC5 | 0.0° | 0.2° |
| C5 | C4 | C3 | N1 | 177.4° | 179.9° |
| C5 | C4 | C3 | HC3 | 179.3° | 180.0° |
| C5 | C4 | N1 | O4 | 179.0° | 0.1° |
| C5 | C4 | N1 | O5 | 2.2° | 180.0° |
| C3 | C4 | C5 | HC5 | 179.4° | 180.0° |
| C3 | C4 | N1 | O4 | 3.7° | 180.0° |
| C3 | C4 | N1 | O5 | 175.2° | 0.1° |
| N1 | C4 | C5 | HC5 | 3.3° | 0.1° |
| N1 | C4 | C3 | HC3 | 3.3° | 0.1° |
| C4 | N1 | O4 | O5 | 178.8° | 179.9° |
