714
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P1 | sing | 1.61Å | 1.50Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | P1 | doub | 1.48Å | 1.50Å | |
| P1 | O3 | sing | 1.61Å | 1.52Å | |
| P1 | C1 | sing | 1.82Å | 1.84Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | P2 | sing | 1.82Å | 1.82Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O4 | P2 | doub | 1.48Å | 1.51Å | |
| O6 | P2 | sing | 1.61Å | 1.52Å | |
| P2 | O5 | sing | 1.61Å | 1.53Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N1 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | O7 | sing | 1.36Å | 1.38Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O7 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | O1 | HO1 | 109.5° | 114.1° |
| O1 | P1 | O2 | 114.7° | 109.4° |
| O1 | P1 | O3 | 112.0° | 109.4° |
| O1 | P1 | C1 | 105.2° | 109.5° |
| O2 | P1 | O3 | 117.6° | 109.5° |
| O2 | P1 | C1 | 101.9° | 109.5° |
| O3 | P1 | C1 | 103.3° | 109.5° |
| P1 | O3 | HO3 | 109.5° | 114.1° |
| P1 | C1 | C2 | 106.9° | 109.4° |
| P1 | C1 | P2 | 110.0° | 109.5° |
| P1 | C1 | H1 | 112.2° | 109.5° |
| C2 | C1 | P2 | 113.2° | 109.4° |
| C2 | C1 | H1 | 109.0° | 109.4° |
| C1 | C2 | N1 | 117.8° | 109.5° |
| C1 | C2 | H2 | 106.8° | 109.5° |
| C1 | C2 | H2A | 104.9° | 109.5° |
| P2 | C1 | H1 | 105.8° | 109.5° |
| C1 | P2 | O4 | 105.8° | 109.4° |
| C1 | P2 | O6 | 110.1° | 109.5° |
| C1 | P2 | O5 | 110.6° | 109.4° |
| O4 | P2 | O6 | 112.5° | 109.5° |
| O4 | P2 | O5 | 109.4° | 109.5° |
| O6 | P2 | O5 | 108.5° | 109.5° |
| P2 | O6 | HO6 | 109.5° | 114.0° |
| P2 | O5 | HO5 | 109.5° | 114.0° |
| N1 | C2 | H2 | 106.8° | 109.5° |
| N1 | C2 | H2A | 104.8° | 109.4° |
| C2 | N1 | C7 | 115.9° | 119.1° |
| C2 | N1 | C3 | 123.1° | 119.1° |
| H2 | C2 | H2A | 116.3° | 109.5° |
| C7 | N1 | C3 | 120.9° | 121.8° |
| N1 | C7 | C6 | 121.6° | 120.6° |
| N1 | C7 | H7 | 119.2° | 119.7° |
| N1 | C3 | C4 | 120.8° | 120.9° |
| N1 | C3 | H3 | 119.6° | 119.5° |
| C6 | C7 | H7 | 119.2° | 119.7° |
| C7 | C6 | O7 | 119.1° | 120.5° |
| C7 | C6 | C5 | 118.7° | 119.1° |
| O7 | C6 | C5 | 122.2° | 120.4° |
| C6 | O7 | C8 | 122.2° | 117.0° |
| C6 | C5 | C4 | 120.1° | 118.3° |
| C6 | C5 | H5 | 120.0° | 120.8° |
| C4 | C5 | H5 | 119.9° | 120.8° |
| C5 | C4 | C3 | 117.9° | 119.2° |
| C5 | C4 | H4 | 121.0° | 120.3° |
| C3 | C4 | H4 | 121.0° | 120.4° |
| C4 | C3 | H3 | 119.6° | 119.6° |
| O7 | C8 | C9 | 106.0° | 109.5° |
| O7 | C8 | H8 | 110.6° | 109.5° |
| O7 | C8 | H8A | 111.4° | 109.5° |
| C9 | C8 | H8 | 110.7° | 109.4° |
| C9 | C8 | H8A | 111.4° | 109.4° |
| C8 | C9 | C10 | 115.7° | 109.5° |
| C8 | C9 | H9 | 107.4° | 109.4° |
| C8 | C9 | H9A | 106.0° | 109.5° |
| H8 | C8 | H8A | 106.8° | 109.5° |
| C10 | C9 | H9 | 107.4° | 109.5° |
| C10 | C9 | H9A | 106.0° | 109.5° |
| C9 | C10 | C11 | 112.0° | 109.5° |
| C9 | C10 | H10 | 108.6° | 109.5° |
| C9 | C10 | H10A | 108.1° | 109.5° |
| H9 | C9 | H9A | 114.5° | 109.4° |
| C11 | C10 | H10 | 108.7° | 109.5° |
| C11 | C10 | H10A | 108.1° | 109.4° |
| C10 | C11 | C12 | 112.0° | 109.5° |
| C10 | C11 | H11 | 108.6° | 109.5° |
| C10 | C11 | H11A | 108.0° | 109.5° |
| H10 | C10 | H10A | 111.5° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C12 | C11 | H11A | 108.1° | 109.5° |
| C11 | C12 | C13 | 111.2° | 109.5° |
| C11 | C12 | H12 | 108.9° | 109.5° |
| C11 | C12 | H12A | 108.5° | 109.5° |
| H11 | C11 | H11A | 111.5° | 109.4° |
| C13 | C12 | H12 | 108.9° | 109.4° |
| C13 | C12 | H12A | 108.5° | 109.4° |
| C12 | C13 | C14 | 110.3° | 109.5° |
| C12 | C13 | H13 | 109.2° | 109.4° |
| C12 | C13 | H13A | 109.0° | 109.5° |
| H12 | C12 | H12A | 110.8° | 109.5° |
| C14 | C13 | H13 | 109.2° | 109.5° |
| C14 | C13 | H13A | 109.0° | 109.5° |
| C13 | C14 | C15 | 112.4° | 109.5° |
| C13 | C14 | H14 | 108.5° | 109.4° |
| C13 | C14 | H14A | 107.9° | 109.4° |
| H13 | C13 | H13A | 110.1° | 109.4° |
| C15 | C14 | H14 | 108.5° | 109.5° |
| C15 | C14 | H14A | 107.9° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| H14 | C14 | H14A | 111.8° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | O3 | 134.9° | 120.0° |
| O1 | P1 | O2 | C1 | 113.1° | 120.0° |
| O1 | P1 | O3 | C1 | 112.7° | 120.0° |
| O1 | P1 | O3 | HO3 | 85.2° | 60.0° |
| O1 | P1 | C1 | C2 | 177.1° | 180.0° |
| O1 | P1 | C1 | P2 | 59.7° | 60.0° |
| O1 | P1 | C1 | H1 | 57.7° | 60.0° |
| HO1 | O1 | P1 | O2 | 128.5° | 60.0° |
| HO1 | O1 | P1 | O3 | 94.1° | 60.0° |
| HO1 | O1 | P1 | C1 | 17.5° | 180.0° |
| O2 | P1 | O3 | C1 | 111.2° | 120.1° |
| O2 | P1 | O3 | HO3 | 50.8° | 180.0° |
| O2 | P1 | C1 | C2 | 57.1° | 60.1° |
| O2 | P1 | C1 | P2 | 179.7° | 180.0° |
| O2 | P1 | C1 | H1 | 62.3° | 59.9° |
| O3 | P1 | C1 | C2 | 65.3° | 60.0° |
| O3 | P1 | C1 | P2 | 57.9° | 59.9° |
| O3 | P1 | C1 | H1 | 175.3° | 180.0° |
| C1 | P1 | O3 | HO3 | 162.0° | 60.0° |
| P1 | C1 | C2 | P2 | 121.2° | 120.0° |
| P1 | C1 | C2 | H1 | 121.4° | 120.0° |
| P1 | C1 | P2 | H1 | 121.3° | 120.1° |
| P1 | C1 | P2 | O4 | 59.0° | 180.0° |
| P1 | C1 | P2 | O6 | 62.8° | 60.0° |
| P1 | C1 | P2 | O5 | 177.4° | 60.0° |
| P1 | C1 | C2 | N1 | 178.9° | 175.0° |
| P1 | C1 | C2 | H2 | 58.9° | 65.0° |
| P1 | C1 | C2 | H2A | 65.0° | 55.0° |
| C2 | C1 | P2 | H1 | 119.2° | 120.0° |
| C2 | C1 | P2 | O4 | 178.4° | 60.0° |
| C2 | C1 | P2 | O6 | 56.7° | 60.0° |
| C2 | C1 | P2 | O5 | 63.2° | 180.0° |
| C1 | C2 | N1 | H2 | 120.0° | 120.0° |
| C1 | C2 | N1 | H2A | 116.1° | 120.0° |
| C1 | C2 | H2 | H2A | 116.6° | 120.0° |
| C1 | C2 | N1 | C7 | 141.3° | 90.0° |
| C1 | C2 | N1 | C3 | 41.9° | 90.3° |
| C1 | P2 | O4 | O6 | 120.2° | 120.0° |
| C1 | P2 | O4 | O5 | 119.1° | 119.9° |
| C1 | P2 | O6 | O5 | 121.1° | 120.0° |
| C1 | P2 | O5 | HO5 | 5.9° | 60.0° |
| C1 | P2 | O6 | HO6 | 45.3° | 180.0° |
| P2 | C1 | C2 | N1 | 57.7° | 65.0° |
| P2 | C1 | C2 | H2 | 62.3° | 55.0° |
| P2 | C1 | C2 | H2A | 173.8° | 175.0° |
| H1 | C1 | P2 | O4 | 62.3° | 59.9° |
| H1 | C1 | P2 | O6 | 175.9° | 179.9° |
| H1 | C1 | P2 | O5 | 56.1° | 60.0° |
| H1 | C1 | C2 | N1 | 59.7° | 55.0° |
| H1 | C1 | C2 | H2 | 179.6° | 175.0° |
| H1 | C1 | C2 | H2A | 56.4° | 65.0° |
| O4 | P2 | O6 | O5 | 121.2° | 120.0° |
| O4 | P2 | O5 | HO5 | 110.3° | 180.0° |
| O4 | P2 | O6 | HO6 | 72.4° | 60.0° |
| O6 | P2 | O5 | HO5 | 126.7° | 60.0° |
| O5 | P2 | O6 | HO6 | 166.4° | 60.0° |
| N1 | C2 | H2 | H2A | 116.6° | 120.0° |
| C2 | N1 | C7 | C3 | 176.8° | 179.7° |
| C2 | N1 | C7 | C6 | 179.8° | 180.0° |
| C2 | N1 | C7 | H7 | 0.2° | 0.0° |
| C2 | N1 | C3 | C4 | 178.9° | 179.7° |
| C2 | N1 | C3 | H3 | 1.1° | 0.1° |
| H2 | C2 | N1 | C7 | 21.3° | 30.0° |
| H2 | C2 | N1 | C3 | 162.0° | 149.7° |
| H2A | C2 | N1 | C7 | 102.6° | 150.0° |
| H2A | C2 | N1 | C3 | 74.1° | 29.7° |
| N1 | C7 | C6 | H7 | 180.0° | 180.0° |
| N1 | C7 | C6 | O7 | 179.5° | 180.0° |
| N1 | C7 | C6 | C5 | 2.1° | 0.0° |
| C7 | N1 | C3 | C4 | 2.3° | 0.6° |
| C7 | N1 | C3 | H3 | 177.7° | 179.8° |
| C3 | N1 | C7 | C6 | 3.0° | 0.3° |
| C3 | N1 | C7 | H7 | 177.0° | 179.7° |
| N1 | C3 | C4 | C5 | 0.7° | 0.5° |
| N1 | C3 | C4 | H3 | 180.0° | 179.6° |
| N1 | C3 | C4 | H4 | 179.2° | 179.7° |
| C7 | C6 | O7 | C5 | 178.4° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C7 | C6 | C5 | H5 | 179.5° | 180.0° |
| C7 | C6 | O7 | C8 | 179.1° | 180.0° |
| H7 | C7 | C6 | O7 | 0.5° | 0.0° |
| H7 | C7 | C6 | C5 | 177.9° | 180.0° |
| O7 | C6 | C5 | C4 | 178.9° | 180.0° |
| O7 | C6 | C5 | H5 | 1.1° | 0.0° |
| C6 | O7 | C8 | C9 | 177.1° | 180.0° |
| C6 | O7 | C8 | H8 | 62.9° | 60.0° |
| C6 | O7 | C8 | H8A | 55.7° | 60.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C6 | O7 | C8 | 2.5° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | H3 | 179.3° | 179.8° |
| H5 | C5 | C4 | C3 | 179.8° | 179.8° |
| H5 | C5 | C4 | H4 | 0.2° | 0.1° |
| H4 | C4 | C3 | H3 | 0.7° | 0.0° |
| O7 | C8 | C9 | H8 | 120.0° | 120.0° |
| O7 | C8 | C9 | H8A | 121.4° | 120.0° |
| O7 | C8 | H8 | H8A | 121.4° | 120.0° |
| O7 | C8 | C9 | C10 | 178.7° | 180.0° |
| O7 | C8 | C9 | H9 | 61.3° | 60.0° |
| O7 | C8 | C9 | H9A | 61.6° | 60.0° |
| C9 | C8 | H8 | H8A | 121.4° | 120.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 117.2° | 120.0° |
| C8 | C9 | H9 | H9A | 117.4° | 120.0° |
| C8 | C9 | C10 | C11 | 158.7° | 180.0° |
| C8 | C9 | C10 | H10 | 38.7° | 60.0° |
| C8 | C9 | C10 | H10A | 82.4° | 60.0° |
| H8 | C8 | C9 | C10 | 58.7° | 60.0° |
| H8 | C8 | C9 | H9 | 178.7° | 180.0° |
| H8 | C8 | C9 | H9A | 58.4° | 60.0° |
| H8A | C8 | C9 | C10 | 59.9° | 60.0° |
| H8A | C8 | C9 | H9 | 60.1° | 60.0° |
| H8A | C8 | C9 | H9A | 177.1° | 180.0° |
| C10 | C9 | H9 | H9A | 117.4° | 120.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 118.9° | 120.0° |
| C9 | C10 | H10 | H10A | 119.0° | 120.0° |
| C9 | C10 | C11 | C12 | 74.3° | 180.0° |
| C9 | C10 | C11 | H11 | 45.7° | 60.0° |
| C9 | C10 | C11 | H11A | 166.8° | 60.0° |
| H9 | C9 | C10 | C11 | 81.3° | 60.0° |
| H9 | C9 | C10 | H10 | 158.7° | 180.0° |
| H9 | C9 | C10 | H10A | 37.6° | 60.0° |
| H9A | C9 | C10 | C11 | 41.5° | 60.0° |
| H9A | C9 | C10 | H10 | 78.5° | 60.0° |
| H9A | C9 | C10 | H10A | 160.4° | 179.9° |
| C11 | C10 | H10 | H10A | 119.0° | 120.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 118.9° | 120.0° |
| C10 | C11 | H11 | H11A | 118.9° | 120.0° |
| C10 | C11 | C12 | C13 | 156.1° | 180.0° |
| C10 | C11 | C12 | H12 | 36.1° | 60.0° |
| C10 | C11 | C12 | H12A | 84.6° | 60.0° |
| H10 | C10 | C11 | C12 | 165.7° | 60.0° |
| H10 | C10 | C11 | H11 | 74.3° | 180.0° |
| H10 | C10 | C11 | H11A | 46.8° | 60.0° |
| H10A | C10 | C11 | C12 | 44.6° | 60.0° |
| H10A | C10 | C11 | H11 | 164.6° | 60.0° |
| H10A | C10 | C11 | H11A | 74.3° | 180.0° |
| C12 | C11 | H11 | H11A | 119.0° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 119.3° | 120.0° |
| C11 | C12 | H12 | H12A | 119.3° | 120.0° |
| C11 | C12 | C13 | C14 | 94.7° | 180.0° |
| C11 | C12 | C13 | H13 | 25.3° | 60.0° |
| C11 | C12 | C13 | H13A | 145.7° | 60.0° |
| H11 | C11 | C12 | C13 | 83.9° | 60.0° |
| H11 | C11 | C12 | H12 | 156.1° | 180.0° |
| H11 | C11 | C12 | H12A | 35.4° | 60.0° |
| H11A | C11 | C12 | C13 | 37.2° | 60.0° |
| H11A | C11 | C12 | H12 | 82.8° | 60.0° |
| H11A | C11 | C12 | H12A | 156.5° | 179.9° |
| C13 | C12 | H12 | H12A | 119.3° | 120.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 119.7° | 120.0° |
| C12 | C13 | H13 | H13A | 119.7° | 120.0° |
| C12 | C13 | C14 | C15 | 154.1° | 180.0° |
| C12 | C13 | C14 | H14 | 34.1° | 60.0° |
| C12 | C13 | C14 | H14A | 87.2° | 60.0° |
| H12 | C12 | C13 | C14 | 145.3° | 60.0° |
| H12 | C12 | C13 | H13 | 94.7° | 180.0° |
| H12 | C12 | C13 | H13A | 25.7° | 60.0° |
| H12A | C12 | C13 | C14 | 24.6° | 60.0° |
| H12A | C12 | C13 | H13 | 144.6° | 60.0° |
| H12A | C12 | C13 | H13A | 95.0° | 180.0° |
| C14 | C13 | H13 | H13A | 119.6° | 120.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 118.8° | 120.0° |
| C13 | C14 | H14 | H14A | 118.8° | 119.9° |
| C13 | C14 | C15 | H15 | 168.9° | 180.0° |
| C13 | C14 | C15 | H15A | 71.1° | 60.0° |
| C13 | C14 | C15 | H15B | 48.9° | 60.0° |
| H13 | C13 | C14 | C15 | 85.9° | 60.0° |
| H13 | C13 | C14 | H14 | 154.1° | 180.0° |
| H13 | C13 | C14 | H14A | 32.9° | 60.0° |
| H13A | C13 | C14 | C15 | 34.4° | 60.0° |
| H13A | C13 | C14 | H14 | 85.6° | 60.1° |
| H13A | C13 | C14 | H14A | 153.2° | 180.0° |
| C15 | C14 | H14 | H14A | 118.8° | 120.1° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 48.9° | 60.0° |
| H14 | C14 | C15 | H15A | 168.9° | 180.0° |
| H14 | C14 | C15 | H15B | 71.1° | 60.0° |
| H14A | C14 | C15 | H15 | 72.3° | 60.1° |
| H14A | C14 | C15 | H15A | 47.7° | 60.0° |
| H14A | C14 | C15 | H15B | 167.7° | 179.9° |
| H15 | C15 | H15A | H15B | 119.9° | 120.0° |
