PNE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O1 | sing | 1.61Å | 1.63Å | |
| P1 | O2 | sing | 1.61Å | 1.46Å | |
| P1 | O3 | doub | 1.49Å | 1.47Å | |
| P1 | C8 | sing | 1.81Å | 1.75Å | |
| O1 | C1 | sing | 1.37Å | 1.39Å | |
| O2 | HO2 | sing | 0.98Å | 0.95Å | |
| C8 | C9 | sing | 1.52Å | 1.51Å | |
| C8 | HC81 | sing | 1.10Å | 1.12Å | |
| C8 | HC82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | HC91 | sing | 1.10Å | 1.11Å | |
| C9 | HC92 | sing | 1.10Å | 1.11Å | |
| C10 | C11 | sing | 1.52Å | 1.54Å | |
| C10 | H101 | sing | 1.10Å | 1.12Å | |
| C10 | H102 | sing | 1.10Å | 1.12Å | |
| C11 | N2 | sing | 1.39Å | 1.37Å | |
| C11 | O6 | doub | 1.23Å | 1.26Å | |
| N2 | C12 | sing | 1.44Å | 1.50Å | |
| N2 | HN2 | sing | 1.02Å | 1.02Å | |
| C12 | C1L | sing | 1.52Å | 1.57Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C1L | H1L1 | sing | 1.10Å | 1.11Å | |
| C1L | H1L2 | sing | 1.09Å | 1.11Å | |
| C1L | H1L3 | sing | 1.10Å | 1.12Å | |
| C13 | O7 | doub | 1.22Å | 1.26Å | |
| C13 | O8 | sing | 1.36Å | 1.28Å | |
| O8 | HO8 | sing | 0.98Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | HC6 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.42Å | 1.48Å | |
| C5 | HC5 | sing | 1.09Å | 1.10Å | |
| C3 | HC3 | sing | 1.09Å | 1.10Å | |
| N1 | O4 | doub | 1.26Å | 1.25Å | |
| N1 | O5 | sing | 1.25Å | 1.27Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P1 | O2 | 107.7° | 105.0° |
| O1 | P1 | O3 | 108.8° | 117.0° |
| O1 | P1 | C8 | 102.8° | 102.0° |
| P1 | O1 | C1 | 120.1° | 124.5° |
| O2 | P1 | O3 | 118.4° | 116.2° |
| O2 | P1 | C8 | 109.3° | 101.9° |
| P1 | O2 | HO2 | 107.7° | 118.7° |
| O3 | P1 | C8 | 108.8° | 112.8° |
| P1 | C8 | C9 | 112.0° | 113.6° |
| P1 | C8 | HC81 | 111.3° | 107.3° |
| P1 | C8 | HC82 | 111.3° | 108.6° |
| O1 | C1 | C2 | 118.8° | 119.7° |
| O1 | C1 | C6 | 116.9° | 119.8° |
| C9 | C8 | HC81 | 111.3° | 109.1° |
| C9 | C8 | HC82 | 111.3° | 110.6° |
| C8 | C9 | C10 | 108.3° | 112.2° |
| C8 | C9 | HC91 | 112.6° | 109.4° |
| C8 | C9 | HC92 | 112.7° | 109.0° |
| HC81 | C8 | HC82 | 99.1° | 107.4° |
| C10 | C9 | HC91 | 112.7° | 109.6° |
| C10 | C9 | HC92 | 112.7° | 109.6° |
| C9 | C10 | C11 | 113.7° | 112.4° |
| C9 | C10 | H101 | 110.7° | 109.9° |
| C9 | C10 | H102 | 110.7° | 110.4° |
| HC91 | C9 | HC92 | 97.8° | 107.0° |
| C11 | C10 | H101 | 110.6° | 108.2° |
| C11 | C10 | H102 | 110.7° | 107.9° |
| C10 | C11 | N2 | 116.8° | 111.6° |
| C10 | C11 | O6 | 120.5° | 123.2° |
| H101 | C10 | H102 | 99.6° | 108.0° |
| N2 | C11 | O6 | 122.7° | 125.3° |
| C11 | N2 | C12 | 124.4° | 123.0° |
| C11 | N2 | HN2 | 112.9° | 118.5° |
| C12 | N2 | HN2 | 122.7° | 118.5° |
| N2 | C12 | C1L | 123.8° | 109.2° |
| N2 | C12 | C13 | 115.3° | 107.4° |
| N2 | C12 | H12 | 98.3° | 108.0° |
| C1L | C12 | C13 | 120.7° | 111.7° |
| C1L | C12 | H12 | 54.4° | 111.4° |
| C12 | C1L | H1L1 | 107.1° | 111.1° |
| C12 | C1L | H1L2 | 123.8° | 110.9° |
| C12 | C1L | H1L3 | 107.2° | 111.3° |
| C13 | C12 | H12 | 123.5° | 108.9° |
| C12 | C13 | O7 | 119.8° | 126.2° |
| C12 | C13 | O8 | 117.7° | 110.5° |
| H1L1 | C1L | H1L2 | 107.1° | 108.1° |
| H1L1 | C1L | H1L3 | 102.6° | 107.5° |
| H1L2 | C1L | H1L3 | 107.1° | 107.8° |
| O7 | C13 | O8 | 122.5° | 123.3° |
| C13 | O8 | HO8 | 117.7° | 111.8° |
| C2 | C1 | C6 | 124.2° | 120.5° |
| C1 | C2 | C3 | 118.4° | 119.8° |
| C1 | C2 | HC2 | 121.7° | 120.6° |
| C1 | C6 | C5 | 115.8° | 119.7° |
| C1 | C6 | HC6 | 122.0° | 120.6° |
| C3 | C2 | HC2 | 119.9° | 119.7° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| C2 | C3 | HC3 | 120.5° | 119.3° |
| C5 | C6 | HC6 | 122.3° | 119.7° |
| C6 | C5 | C4 | 121.1° | 120.0° |
| C6 | C5 | HC5 | 118.5° | 119.3° |
| C5 | C4 | C3 | 121.0° | 120.0° |
| C5 | C4 | N1 | 118.9° | 120.0° |
| C4 | C5 | HC5 | 120.4° | 120.7° |
| C3 | C4 | N1 | 120.1° | 120.0° |
| C4 | C3 | HC3 | 120.0° | 120.7° |
| C4 | N1 | O4 | 120.3° | 118.9° |
| C4 | N1 | O5 | 118.3° | 119.0° |
| O4 | N1 | O5 | 121.4° | 122.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | O3 | 123.8° | 131.0° |
| O1 | P1 | O2 | C8 | 111.0° | 106.0° |
| O1 | P1 | O3 | C8 | 111.3° | 117.8° |
| O1 | P1 | O2 | HO2 | 180.0° | 76.8° |
| O1 | P1 | C8 | C9 | 64.7° | 66.3° |
| O1 | P1 | C8 | HC81 | 60.6° | 54.4° |
| O1 | P1 | C8 | HC82 | 170.1° | 170.2° |
| P1 | O1 | C1 | C2 | 74.6° | 179.8° |
| P1 | O1 | C1 | C6 | 103.7° | 0.1° |
| O2 | P1 | O3 | C8 | 125.5° | 117.2° |
| O2 | P1 | O1 | C1 | 63.4° | 74.0° |
| O2 | P1 | C8 | C9 | 49.5° | 174.6° |
| O2 | P1 | C8 | HC81 | 174.8° | 53.9° |
| O2 | P1 | C8 | HC82 | 75.7° | 61.9° |
| O3 | P1 | O1 | C1 | 66.1° | 56.6° |
| O3 | P1 | O2 | HO2 | 56.2° | 54.2° |
| O3 | P1 | C8 | C9 | 179.9° | 60.0° |
| O3 | P1 | C8 | HC81 | 54.6° | 179.3° |
| O3 | P1 | C8 | HC82 | 54.8° | 63.5° |
| C8 | P1 | O1 | C1 | 178.8° | 180.0° |
| C8 | P1 | O2 | HO2 | 69.0° | 177.2° |
| P1 | C8 | C9 | HC81 | 125.3° | 119.6° |
| P1 | C8 | C9 | HC82 | 125.2° | 122.4° |
| P1 | C8 | HC81 | HC82 | 117.1° | 116.6° |
| P1 | C8 | C9 | C10 | 177.9° | 179.7° |
| P1 | C8 | C9 | HC91 | 52.6° | 58.6° |
| P1 | C8 | C9 | HC92 | 56.8° | 58.1° |
| O1 | C1 | C2 | C6 | 178.1° | 179.8° |
| O1 | C1 | C2 | C3 | 177.6° | 179.8° |
| O1 | C1 | C2 | HC2 | 2.4° | 0.2° |
| O1 | C1 | C6 | C5 | 177.6° | 179.8° |
| O1 | C1 | C6 | HC6 | 2.4° | 0.1° |
| C9 | C8 | HC81 | HC82 | 117.2° | 119.9° |
| C8 | C9 | C10 | HC91 | 125.3° | 121.7° |
| C8 | C9 | C10 | HC92 | 125.3° | 121.2° |
| C8 | C9 | HC91 | HC92 | 118.6° | 117.9° |
| C8 | C9 | C10 | C11 | 168.5° | 178.3° |
| C8 | C9 | C10 | H101 | 43.3° | 57.8° |
| C8 | C9 | C10 | H102 | 66.2° | 61.2° |
| HC81 | C8 | C9 | C10 | 56.8° | 60.0° |
| HC81 | C8 | C9 | HC91 | 177.9° | 178.2° |
| HC81 | C8 | C9 | HC92 | 68.4° | 61.5° |
| HC82 | C8 | C9 | C10 | 52.6° | 57.9° |
| HC82 | C8 | C9 | HC91 | 72.6° | 63.9° |
| HC82 | C8 | C9 | HC92 | 177.9° | 179.5° |
| C10 | C9 | HC91 | HC92 | 118.6° | 118.7° |
| C9 | C10 | C11 | H101 | 125.3° | 121.5° |
| C9 | C10 | C11 | H102 | 125.3° | 121.9° |
| C9 | C10 | H101 | H102 | 116.5° | 120.4° |
| C9 | C10 | C11 | N2 | 87.2° | 180.0° |
| C9 | C10 | C11 | O6 | 94.8° | 0.2° |
| HC91 | C9 | C10 | C11 | 66.2° | 60.0° |
| HC91 | C9 | C10 | H101 | 168.5° | 179.5° |
| HC91 | C9 | C10 | H102 | 59.1° | 60.5° |
| HC92 | C9 | C10 | C11 | 43.2° | 57.1° |
| HC92 | C9 | C10 | H101 | 82.0° | 63.4° |
| HC92 | C9 | C10 | H102 | 168.5° | 177.6° |
| C11 | C10 | H101 | H102 | 116.5° | 116.5° |
| C10 | C11 | N2 | O6 | 178.0° | 179.8° |
| C10 | C11 | N2 | C12 | 178.6° | 179.8° |
| C10 | C11 | N2 | HN2 | 1.5° | 0.2° |
| H101 | C10 | C11 | N2 | 38.1° | 58.4° |
| H101 | C10 | C11 | O6 | 140.0° | 121.8° |
| H102 | C10 | C11 | N2 | 147.6° | 58.1° |
| H102 | C10 | C11 | O6 | 30.5° | 121.7° |
| C11 | N2 | C12 | HN2 | 180.0° | 180.0° |
| C11 | N2 | C12 | C1L | 109.0° | 91.3° |
| C11 | N2 | C12 | C13 | 65.4° | 147.4° |
| C11 | N2 | C12 | H12 | 161.4° | 30.0° |
| O6 | C11 | N2 | C12 | 0.6° | 0.0° |
| O6 | C11 | N2 | HN2 | 179.5° | 180.0° |
| N2 | C12 | C1L | C13 | 174.0° | 118.7° |
| N2 | C12 | C1L | H12 | 74.6° | 119.2° |
| N2 | C12 | C13 | H12 | 120.2° | 116.8° |
| N2 | C12 | C1L | H1L1 | 54.8° | 177.7° |
| N2 | C12 | C1L | H1L2 | 180.0° | 57.5° |
| N2 | C12 | C1L | H1L3 | 54.7° | 62.5° |
| N2 | C12 | C13 | O7 | 30.4° | 33.3° |
| N2 | C12 | C13 | O8 | 151.7° | 145.8° |
| HN2 | N2 | C12 | C1L | 71.1° | 88.7° |
| HN2 | N2 | C12 | C13 | 114.6° | 32.6° |
| HN2 | N2 | C12 | H12 | 18.6° | 150.0° |
| C1L | C12 | C13 | H12 | 65.3° | 123.5° |
| C12 | C1L | H1L1 | H1L2 | 134.8° | 121.9° |
| C12 | C1L | H1L1 | H1L3 | 112.7° | 122.0° |
| C12 | C1L | H1L2 | H1L3 | 125.3° | 122.1° |
| C1L | C12 | C13 | O7 | 155.1° | 86.5° |
| C1L | C12 | C13 | O8 | 22.9° | 94.4° |
| C13 | C12 | C1L | H1L1 | 131.2° | 63.6° |
| C13 | C12 | C1L | H1L2 | 6.0° | 176.2° |
| C13 | C12 | C1L | H1L3 | 119.3° | 56.2° |
| C12 | C13 | O7 | O8 | 177.9° | 179.0° |
| C12 | C13 | O8 | HO8 | 180.0° | 179.0° |
| H12 | C12 | C1L | H1L1 | 19.8° | 58.5° |
| H12 | C12 | C1L | H1L2 | 105.4° | 61.7° |
| H12 | C12 | C1L | H1L3 | 129.4° | 178.3° |
| H12 | C12 | C13 | O7 | 89.8° | 150.0° |
| H12 | C12 | C13 | O8 | 88.1° | 29.0° |
| H1L1 | C1L | H1L2 | H1L3 | 109.5° | 115.9° |
| O7 | C13 | O8 | HO8 | 2.1° | 0.1° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | HC6 | 179.4° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | HC3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.1° |
| C6 | C1 | C2 | HC2 | 179.5° | 179.9° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | HC5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 177.1° | 180.0° |
| HC2 | C2 | C3 | C4 | 180.0° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.0° | 0.0° |
| C6 | C5 | C4 | HC5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.1° |
| C6 | C5 | C4 | N1 | 177.1° | 179.9° |
| HC6 | C6 | C5 | C4 | 180.0° | 180.0° |
| HC6 | C6 | C5 | HC5 | 0.0° | 0.2° |
| C5 | C4 | C3 | N1 | 177.5° | 180.0° |
| C5 | C4 | C3 | HC3 | 179.6° | 179.9° |
| C5 | C4 | N1 | O4 | 178.9° | 180.0° |
| C5 | C4 | N1 | O5 | 0.0° | 0.0° |
| C3 | C4 | C5 | HC5 | 179.5° | 179.9° |
| C3 | C4 | N1 | O4 | 1.3° | 0.0° |
| C3 | C4 | N1 | O5 | 177.6° | 180.0° |
| N1 | C4 | C5 | HC5 | 2.9° | 0.0° |
| N1 | C4 | C3 | HC3 | 2.9° | 0.1° |
| C4 | N1 | O4 | O5 | 178.9° | 180.0° |
