722
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P1 | sing | 1.61Å | 1.75Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | P1 | sing | 1.82Å | 1.83Å | |
| O3 | P1 | doub | 1.48Å | 1.78Å | |
| P1 | O2 | sing | 1.61Å | 1.76Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| P2 | C1 | sing | 1.82Å | 1.86Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O6 | P2 | doub | 1.48Å | 1.77Å | |
| O5 | P2 | sing | 1.61Å | 1.76Å | |
| O4 | P2 | sing | 1.61Å | 1.76Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C7 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O7 | C6 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | O7 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | P1 | C1 | 106.0° | 109.5° |
| O1 | P1 | O3 | 115.2° | 109.5° |
| O1 | P1 | O2 | 107.9° | 109.5° |
| C1 | P1 | O3 | 102.8° | 109.4° |
| C1 | P1 | O2 | 110.0° | 109.4° |
| P1 | C1 | P2 | 112.1° | 109.5° |
| P1 | C1 | C2 | 105.2° | 109.5° |
| P1 | C1 | H1 | 112.3° | 109.5° |
| O3 | P1 | O2 | 114.4° | 109.5° |
| P1 | O2 | HO2 | 109.5° | 114.0° |
| P2 | C1 | C2 | 113.9° | 109.5° |
| P2 | C1 | H1 | 103.3° | 109.4° |
| C1 | P2 | O6 | 112.3° | 109.5° |
| C1 | P2 | O5 | 105.7° | 109.5° |
| C1 | P2 | O4 | 106.5° | 109.5° |
| C2 | C1 | H1 | 110.4° | 109.5° |
| C1 | C2 | N1 | 117.2° | 109.5° |
| C1 | C2 | H2 | 107.0° | 109.5° |
| C1 | C2 | H2A | 105.2° | 109.5° |
| O6 | P2 | O5 | 110.2° | 109.5° |
| O6 | P2 | O4 | 112.4° | 109.5° |
| O5 | P2 | O4 | 109.4° | 109.5° |
| P2 | O5 | HO5 | 109.5° | 114.0° |
| P2 | O4 | HO4 | 109.5° | 114.0° |
| N1 | C2 | H2 | 107.0° | 109.5° |
| N1 | C2 | H2A | 105.2° | 109.5° |
| C2 | N1 | C7 | 117.4° | 119.1° |
| C2 | N1 | C3 | 122.7° | 119.1° |
| H2 | C2 | H2A | 115.7° | 109.4° |
| C7 | N1 | C3 | 119.8° | 121.8° |
| N1 | C7 | C6 | 121.4° | 120.7° |
| N1 | C7 | H7 | 119.3° | 119.7° |
| N1 | C3 | C4 | 121.2° | 120.9° |
| N1 | C3 | H3 | 119.4° | 119.5° |
| C6 | C7 | H7 | 119.3° | 119.7° |
| C7 | C6 | O7 | 117.9° | 120.5° |
| C7 | C6 | C5 | 119.8° | 119.0° |
| O7 | C6 | C5 | 122.3° | 120.5° |
| C6 | O7 | C8 | 123.4° | 117.0° |
| C6 | C5 | C4 | 117.5° | 118.4° |
| C6 | C5 | H5 | 121.2° | 120.8° |
| C4 | C5 | H5 | 121.2° | 120.8° |
| C5 | C4 | C3 | 120.1° | 119.3° |
| C5 | C4 | H4 | 119.9° | 120.4° |
| C3 | C4 | H4 | 120.0° | 120.3° |
| C4 | C3 | H3 | 119.4° | 119.6° |
| O7 | C8 | C9 | 110.4° | 109.4° |
| O7 | C8 | H8 | 109.1° | 109.5° |
| O7 | C8 | H8A | 108.9° | 109.5° |
| C9 | C8 | H8 | 109.2° | 109.5° |
| C9 | C8 | H8A | 109.0° | 109.5° |
| C8 | C9 | C10 | 109.3° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.6° | 109.5° |
| H8 | C8 | H8A | 110.2° | 109.5° |
| C10 | C9 | H9 | 109.5° | 109.4° |
| C10 | C9 | H9A | 109.6° | 109.5° |
| C9 | C10 | C11 | 115.2° | 109.5° |
| C9 | C10 | H10 | 107.6° | 109.4° |
| C9 | C10 | H10A | 106.3° | 109.5° |
| H9 | C9 | H9A | 109.3° | 109.4° |
| C11 | C10 | H10 | 107.6° | 109.5° |
| C11 | C10 | H10A | 106.3° | 109.5° |
| C10 | C11 | C12 | 113.4° | 109.4° |
| C10 | C11 | H11 | 108.2° | 109.5° |
| C10 | C11 | H11A | 107.3° | 109.5° |
| H10 | C10 | H10A | 114.1° | 109.4° |
| C12 | C11 | H11 | 108.2° | 109.4° |
| C12 | C11 | H11A | 107.3° | 109.5° |
| C11 | C12 | C13 | 107.3° | 109.4° |
| C11 | C12 | H12 | 110.2° | 109.4° |
| C11 | C12 | H12A | 110.6° | 109.5° |
| H11 | C11 | H11A | 112.6° | 109.5° |
| C13 | C12 | H12 | 110.2° | 109.5° |
| C13 | C12 | H12A | 110.7° | 109.5° |
| C12 | C13 | C14 | 111.2° | 109.5° |
| C12 | C13 | H13 | 108.9° | 109.5° |
| C12 | C13 | H13A | 108.5° | 109.5° |
| H12 | C12 | H12A | 107.8° | 109.5° |
| C14 | C13 | H13 | 108.9° | 109.5° |
| C14 | C13 | H13A | 108.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| H13 | C13 | H13A | 110.8° | 109.4° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | C1 | O3 | 121.2° | 120.0° |
| O1 | P1 | C1 | O2 | 116.4° | 120.0° |
| O1 | P1 | O3 | O2 | 125.9° | 120.1° |
| O1 | P1 | O2 | HO2 | 116.0° | 60.0° |
| O1 | P1 | C1 | P2 | 66.2° | 165.7° |
| O1 | P1 | C1 | C2 | 169.6° | 74.3° |
| O1 | P1 | C1 | H1 | 49.5° | 45.8° |
| HO1 | O1 | P1 | C1 | 62.1° | 55.1° |
| HO1 | O1 | P1 | O3 | 50.8° | 175.0° |
| HO1 | O1 | P1 | O2 | 180.0° | 64.9° |
| C1 | P1 | O3 | O2 | 119.3° | 119.9° |
| C1 | P1 | O2 | HO2 | 0.7° | 180.0° |
| P1 | C1 | P2 | C2 | 119.2° | 120.0° |
| P1 | C1 | P2 | H1 | 121.1° | 120.0° |
| P1 | C1 | C2 | H1 | 121.3° | 120.0° |
| P1 | C1 | P2 | O6 | 65.0° | 180.0° |
| P1 | C1 | P2 | O5 | 174.8° | 60.0° |
| P1 | C1 | P2 | O4 | 58.5° | 60.0° |
| P1 | C1 | C2 | N1 | 176.9° | 173.9° |
| P1 | C1 | C2 | H2 | 56.9° | 66.1° |
| P1 | C1 | C2 | H2A | 66.7° | 53.9° |
| O3 | P1 | O2 | HO2 | 114.4° | 60.1° |
| O3 | P1 | C1 | P2 | 55.1° | 45.7° |
| O3 | P1 | C1 | C2 | 69.2° | 165.7° |
| O3 | P1 | C1 | H1 | 170.8° | 74.2° |
| O2 | P1 | C1 | P2 | 177.4° | 74.2° |
| O2 | P1 | C1 | C2 | 53.1° | 45.8° |
| O2 | P1 | C1 | H1 | 66.9° | 165.8° |
| P2 | C1 | C2 | H1 | 115.6° | 120.0° |
| C1 | P2 | O6 | O5 | 117.5° | 120.0° |
| C1 | P2 | O6 | O4 | 120.1° | 120.0° |
| C1 | P2 | O5 | O4 | 114.3° | 120.0° |
| C1 | P2 | O4 | HO4 | 176.2° | 180.0° |
| C1 | P2 | O5 | HO5 | 178.4° | 60.0° |
| P2 | C1 | C2 | N1 | 53.8° | 66.1° |
| P2 | C1 | C2 | H2 | 66.2° | 53.9° |
| P2 | C1 | C2 | H2A | 170.2° | 173.9° |
| C2 | C1 | P2 | O6 | 54.3° | 60.0° |
| C2 | C1 | P2 | O5 | 65.9° | 60.0° |
| C2 | C1 | P2 | O4 | 177.8° | 180.0° |
| C1 | C2 | N1 | H2 | 120.0° | 120.0° |
| C1 | C2 | N1 | H2A | 116.4° | 120.0° |
| C1 | C2 | H2 | H2A | 116.8° | 120.0° |
| C1 | C2 | N1 | C7 | 139.4° | 97.7° |
| C1 | C2 | N1 | C3 | 42.4° | 82.5° |
| H1 | C1 | P2 | O6 | 174.0° | 60.1° |
| H1 | C1 | P2 | O5 | 53.8° | 180.0° |
| H1 | C1 | P2 | O4 | 62.5° | 59.9° |
| H1 | C1 | C2 | N1 | 61.8° | 53.9° |
| H1 | C1 | C2 | H2 | 178.2° | 173.9° |
| H1 | C1 | C2 | H2A | 54.6° | 66.1° |
| O6 | P2 | O5 | O4 | 124.1° | 120.0° |
| O6 | P2 | O4 | HO4 | 52.8° | 60.0° |
| O6 | P2 | O5 | HO5 | 56.8° | 180.0° |
| O5 | P2 | O4 | HO4 | 70.0° | 60.0° |
| O4 | P2 | O5 | HO5 | 67.3° | 60.0° |
| N1 | C2 | H2 | H2A | 116.8° | 120.0° |
| C2 | N1 | C7 | C3 | 178.3° | 179.7° |
| C2 | N1 | C7 | C6 | 179.2° | 180.0° |
| C2 | N1 | C7 | H7 | 0.8° | 0.0° |
| C2 | N1 | C3 | C4 | 178.9° | 179.7° |
| C2 | N1 | C3 | H3 | 1.1° | 0.2° |
| H2 | C2 | N1 | C7 | 19.3° | 22.3° |
| H2 | C2 | N1 | C3 | 162.4° | 157.5° |
| H2A | C2 | N1 | C7 | 104.2° | 142.2° |
| H2A | C2 | N1 | C3 | 74.0° | 37.5° |
| N1 | C7 | C6 | H7 | 180.0° | 180.0° |
| N1 | C7 | C6 | O7 | 179.3° | 180.0° |
| N1 | C7 | C6 | C5 | 1.7° | 0.0° |
| C7 | N1 | C3 | C4 | 2.9° | 0.5° |
| C7 | N1 | C3 | H3 | 177.1° | 179.9° |
| C3 | N1 | C7 | C6 | 2.5° | 0.3° |
| C3 | N1 | C7 | H7 | 177.5° | 179.7° |
| N1 | C3 | C4 | C5 | 2.6° | 0.5° |
| N1 | C3 | C4 | H3 | 180.0° | 179.5° |
| N1 | C3 | C4 | H4 | 177.4° | 179.7° |
| C7 | C6 | O7 | C5 | 178.9° | 180.0° |
| C7 | C6 | C5 | C4 | 1.3° | 0.0° |
| C7 | C6 | C5 | H5 | 178.7° | 180.0° |
| C7 | C6 | O7 | C8 | 173.4° | 180.0° |
| H7 | C7 | C6 | O7 | 0.7° | 0.0° |
| H7 | C7 | C6 | C5 | 178.3° | 180.0° |
| O7 | C6 | C5 | C4 | 179.8° | 180.0° |
| O7 | C6 | C5 | H5 | 0.2° | 0.0° |
| C6 | O7 | C8 | C9 | 166.6° | 180.0° |
| C6 | O7 | C8 | H8 | 46.6° | 60.1° |
| C6 | O7 | C8 | H8A | 73.8° | 60.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.8° | 0.2° |
| C6 | C5 | C4 | H4 | 178.2° | 180.0° |
| C5 | C6 | O7 | C8 | 7.7° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 177.4° | 180.0° |
| H5 | C5 | C4 | C3 | 178.2° | 179.7° |
| H5 | C5 | C4 | H4 | 1.8° | 0.1° |
| H4 | C4 | C3 | H3 | 2.6° | 0.2° |
| O7 | C8 | C9 | H8 | 120.0° | 119.9° |
| O7 | C8 | C9 | H8A | 119.6° | 120.0° |
| O7 | C8 | H8 | H8A | 119.6° | 120.0° |
| O7 | C8 | C9 | C10 | 179.5° | 180.0° |
| O7 | C8 | C9 | H9 | 59.5° | 60.0° |
| O7 | C8 | C9 | H9A | 60.4° | 60.0° |
| C9 | C8 | H8 | H8A | 119.6° | 120.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.1° | 120.0° |
| C8 | C9 | H9 | H9A | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 175.3° | 180.0° |
| C8 | C9 | C10 | H10 | 64.7° | 60.0° |
| C8 | C9 | C10 | H10A | 57.9° | 60.0° |
| H8 | C8 | C9 | C10 | 60.5° | 60.1° |
| H8 | C8 | C9 | H9 | 179.5° | 179.9° |
| H8 | C8 | C9 | H9A | 59.5° | 60.0° |
| H8A | C8 | C9 | C10 | 59.9° | 60.0° |
| H8A | C8 | C9 | H9 | 60.1° | 60.0° |
| H8A | C8 | C9 | H9A | 179.9° | 180.0° |
| C10 | C9 | H9 | H9A | 120.1° | 119.9° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 117.4° | 120.0° |
| C9 | C10 | H10 | H10A | 117.6° | 119.9° |
| C9 | C10 | C11 | C12 | 27.3° | 180.0° |
| C9 | C10 | C11 | H11 | 92.7° | 60.1° |
| C9 | C10 | C11 | H11A | 145.5° | 60.0° |
| H9 | C9 | C10 | C11 | 55.3° | 60.0° |
| H9 | C9 | C10 | H10 | 175.3° | 180.0° |
| H9 | C9 | C10 | H10A | 62.1° | 60.1° |
| H9A | C9 | C10 | C11 | 64.6° | 60.0° |
| H9A | C9 | C10 | H10 | 55.4° | 60.1° |
| H9A | C9 | C10 | H10A | 178.0° | NaN° |
| C11 | C10 | H10 | H10A | 117.6° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 119.9° |
| C10 | C11 | C12 | H11A | 118.3° | 120.0° |
| C10 | C11 | H11 | H11A | 118.4° | 120.0° |
| C10 | C11 | C12 | C13 | 142.2° | 180.0° |
| C10 | C11 | C12 | H12 | 22.2° | 60.0° |
| C10 | C11 | C12 | H12A | 96.9° | 60.0° |
| H10 | C10 | C11 | C12 | 147.3° | 60.0° |
| H10 | C10 | C11 | H11 | 27.3° | 179.9° |
| H10 | C10 | C11 | H11A | 94.5° | 60.0° |
| H10A | C10 | C11 | C12 | 90.1° | 60.0° |
| H10A | C10 | C11 | H11 | 149.9° | 60.0° |
| H10A | C10 | C11 | H11A | 28.1° | 180.0° |
| C12 | C11 | H11 | H11A | 118.4° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 119.9° |
| C11 | C12 | C13 | H12A | 120.8° | 120.0° |
| C11 | C12 | H12 | H12A | 120.8° | 120.0° |
| C11 | C12 | C13 | C14 | 176.5° | 180.0° |
| C11 | C12 | C13 | H13 | 63.5° | 60.0° |
| C11 | C12 | C13 | H13A | 57.2° | 60.0° |
| H11 | C11 | C12 | C13 | 97.8° | 60.1° |
| H11 | C11 | C12 | H12 | 142.2° | 180.0° |
| H11 | C11 | C12 | H12A | 23.1° | 60.0° |
| H11A | C11 | C12 | C13 | 24.0° | 60.0° |
| H11A | C11 | C12 | H12 | 96.0° | 60.0° |
| H11A | C11 | C12 | H12A | 144.8° | 180.0° |
| C13 | C12 | H12 | H12A | 120.9° | 120.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 119.3° | 120.0° |
| C12 | C13 | H13 | H13A | 119.3° | 120.0° |
| C12 | C13 | C14 | H14 | 47.6° | 180.0° |
| C12 | C13 | C14 | H14A | 167.6° | 60.0° |
| C12 | C13 | C14 | H14B | 72.4° | 60.0° |
| H12 | C12 | C13 | C14 | 56.5° | 60.0° |
| H12 | C12 | C13 | H13 | 176.5° | 180.0° |
| H12 | C12 | C13 | H13A | 62.7° | 60.0° |
| H12A | C12 | C13 | C14 | 62.7° | 60.0° |
| H12A | C12 | C13 | H13 | 57.3° | 60.0° |
| H12A | C12 | C13 | H13A | 178.1° | 180.0° |
| C14 | C13 | H13 | H13A | 119.3° | 120.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 72.4° | 59.9° |
| H13 | C13 | C14 | H14A | 47.6° | 180.0° |
| H13 | C13 | C14 | H14B | 167.6° | 60.0° |
| H13A | C13 | C14 | H14 | 166.9° | 60.0° |
| H13A | C13 | C14 | H14A | 73.1° | 60.0° |
| H13A | C13 | C14 | H14B | 46.9° | 180.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
