HRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | P9 | doub | 1.48Å | 1.53Å | |
| N4 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| O10 | P9 | sing | 1.61Å | 1.50Å | |
| P9 | O11 | sing | 1.61Å | 1.51Å | |
| P9 | C8 | sing | 1.82Å | 1.82Å | |
| O13 | C8 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C6 | C9 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | P14 | sing | 1.82Å | 1.83Å | |
| P14 | O16 | doub | 1.48Å | 1.52Å | |
| P14 | O15 | sing | 1.61Å | 1.50Å | |
| P14 | O17 | sing | 1.61Å | 1.52Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| O11 | H3 | sing | 0.97Å | 0.95Å | |
| O10 | H4 | sing | 0.97Å | 0.95Å | |
| O13 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | P9 | O10 | 112.7° | 109.5° |
| O12 | P9 | O11 | 115.4° | 109.4° |
| O12 | P9 | C8 | 104.5° | 109.5° |
| C1 | N4 | C3 | 121.6° | 121.7° |
| N4 | C1 | C6 | 119.7° | 120.8° |
| N4 | C1 | H13 | 120.1° | 119.6° |
| N4 | C3 | C2 | 121.0° | 120.8° |
| N4 | C3 | H12 | 119.5° | 119.6° |
| C1 | C6 | C9 | 121.4° | 120.4° |
| C1 | C6 | C5 | 119.4° | 119.2° |
| C6 | C1 | H13 | 120.2° | 119.6° |
| C3 | C2 | C5 | 118.5° | 119.2° |
| C3 | C2 | H11 | 120.8° | 120.4° |
| C2 | C3 | H12 | 119.5° | 119.6° |
| O10 | P9 | O11 | 114.7° | 109.5° |
| O10 | P9 | C8 | 105.0° | 109.5° |
| P9 | O10 | H4 | 109.5° | 114.0° |
| O11 | P9 | C8 | 102.7° | 109.5° |
| P9 | O11 | H3 | 109.5° | 114.0° |
| P9 | C8 | O13 | 110.7° | 109.5° |
| P9 | C8 | C7 | 105.9° | 109.5° |
| P9 | C8 | P14 | 110.3° | 109.5° |
| O13 | C8 | C7 | 106.9° | 109.5° |
| O13 | C8 | P14 | 107.8° | 109.5° |
| C8 | O13 | H5 | 109.5° | 114.0° |
| C8 | C7 | C9 | 115.0° | 109.5° |
| C7 | C8 | P14 | 115.1° | 109.4° |
| C8 | C7 | H6 | 108.1° | 109.5° |
| C8 | C7 | H7 | 108.1° | 109.5° |
| C7 | C9 | C6 | 115.4° | 109.5° |
| C9 | C7 | H6 | 108.1° | 109.5° |
| C9 | C7 | H7 | 108.1° | 109.4° |
| C7 | C9 | H8 | 108.0° | 109.5° |
| C7 | C9 | H9 | 108.0° | 109.5° |
| C9 | C6 | C5 | 119.2° | 120.4° |
| C6 | C9 | H8 | 108.0° | 109.4° |
| C6 | C9 | H9 | 108.0° | 109.5° |
| C6 | C5 | C2 | 119.8° | 118.4° |
| C6 | C5 | H10 | 120.1° | 120.8° |
| C2 | C5 | H10 | 120.1° | 120.8° |
| C5 | C2 | H11 | 120.8° | 120.4° |
| C8 | P14 | O16 | 107.5° | 109.5° |
| C8 | P14 | O15 | 103.5° | 109.5° |
| C8 | P14 | O17 | 103.9° | 109.5° |
| O16 | P14 | O15 | 116.2° | 109.5° |
| O16 | P14 | O17 | 110.7° | 109.4° |
| O15 | P14 | O17 | 113.9° | 109.5° |
| P14 | O15 | H2 | 109.5° | 114.0° |
| P14 | O17 | H1 | 109.5° | 114.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | P9 | O10 | O11 | 134.9° | 120.0° |
| O12 | P9 | O10 | C8 | 113.1° | 120.0° |
| O12 | P9 | O11 | C8 | 113.0° | 120.0° |
| O12 | P9 | C8 | O13 | 71.5° | 60.0° |
| O12 | P9 | C8 | C7 | 44.0° | 180.0° |
| O12 | P9 | C8 | P14 | 169.2° | 60.0° |
| O12 | P9 | O11 | H3 | 0.0° | 180.0° |
| O12 | P9 | O10 | H4 | 0.0° | 60.0° |
| N4 | C1 | C6 | H13 | 180.0° | 179.4° |
| C1 | N4 | C3 | C2 | 0.4° | 0.3° |
| N4 | C1 | C6 | C9 | 179.5° | 179.7° |
| N4 | C1 | C6 | C5 | 1.4° | 0.6° |
| C1 | N4 | C3 | H12 | 179.5° | 179.7° |
| C3 | N4 | C1 | C6 | 1.5° | 0.6° |
| N4 | C3 | C2 | H12 | 180.0° | 180.0° |
| N4 | C3 | C2 | C5 | 0.8° | 0.0° |
| N4 | C3 | C2 | H11 | 179.2° | 180.0° |
| C3 | N4 | C1 | H13 | 178.5° | 180.0° |
| C1 | C6 | C9 | C7 | 54.3° | 90.3° |
| C1 | C6 | C9 | C5 | 178.1° | 179.7° |
| C1 | C6 | C5 | C2 | 0.1° | 0.3° |
| C1 | C6 | C9 | H8 | 66.6° | 149.7° |
| C1 | C6 | C9 | H9 | 175.1° | 29.8° |
| C1 | C6 | C5 | H10 | 179.8° | 179.8° |
| C3 | C2 | C5 | C6 | 0.9° | 0.0° |
| C3 | C2 | C5 | H11 | 180.0° | 180.0° |
| C3 | C2 | C5 | H10 | 179.1° | 180.0° |
| O10 | P9 | O11 | C8 | 113.4° | 120.0° |
| O10 | P9 | C8 | O13 | 47.4° | 60.0° |
| O10 | P9 | C8 | C7 | 162.9° | 60.0° |
| O10 | P9 | C8 | P14 | 71.9° | 180.0° |
| O10 | P9 | O11 | H3 | 133.6° | 60.0° |
| O11 | P9 | C8 | O13 | 167.7° | 180.0° |
| O11 | P9 | C8 | C7 | 76.8° | 60.0° |
| O11 | P9 | C8 | P14 | 48.4° | 60.0° |
| O11 | P9 | O10 | H4 | 134.9° | 60.0° |
| P9 | C8 | O13 | C7 | 114.9° | 120.0° |
| P9 | C8 | O13 | P14 | 120.8° | 120.0° |
| P9 | C8 | C7 | P14 | 122.2° | 120.0° |
| P9 | C8 | C7 | C9 | 175.2° | 60.0° |
| P9 | C8 | P14 | O16 | 52.1° | 60.0° |
| P9 | C8 | P14 | O15 | 71.3° | 60.0° |
| P9 | C8 | P14 | O17 | 169.5° | 180.0° |
| C8 | P9 | O11 | H3 | 113.0° | 60.1° |
| C8 | P9 | O10 | H4 | 113.1° | 180.0° |
| P9 | C8 | O13 | H5 | 180.0° | 180.0° |
| P9 | C8 | C7 | H6 | 54.4° | 180.0° |
| P9 | C8 | C7 | H7 | 64.0° | 59.9° |
| O13 | C8 | C7 | P14 | 119.7° | 120.0° |
| O13 | C8 | C7 | C9 | 66.7° | 60.0° |
| O13 | C8 | P14 | O16 | 69.0° | 180.0° |
| O13 | C8 | P14 | O15 | 167.6° | 60.0° |
| O13 | C8 | P14 | O17 | 48.4° | 60.0° |
| O13 | C8 | C7 | H6 | 172.5° | 60.0° |
| O13 | C8 | C7 | H7 | 54.1° | 180.0° |
| C8 | C7 | C9 | H6 | 120.8° | 120.0° |
| C8 | C7 | C9 | H7 | 120.8° | 120.0° |
| C8 | C7 | C9 | C6 | 152.1° | 180.0° |
| C7 | C8 | P14 | O16 | 171.8° | 60.0° |
| C7 | C8 | P14 | O15 | 48.4° | 180.0° |
| C7 | C8 | P14 | O17 | 70.8° | 60.0° |
| C7 | C8 | O13 | H5 | 65.1° | 60.0° |
| C8 | C7 | H6 | H7 | 117.5° | 120.0° |
| C8 | C7 | C9 | H8 | 31.2° | 60.0° |
| C8 | C7 | C9 | H9 | 87.0° | 60.0° |
| C7 | C9 | C6 | H8 | 120.9° | 120.0° |
| C7 | C9 | C6 | H9 | 120.9° | 120.1° |
| C7 | C9 | C6 | C5 | 127.6° | 90.0° |
| C9 | C7 | C8 | P14 | 53.0° | 180.0° |
| C9 | C7 | H6 | H7 | 117.5° | 120.0° |
| C7 | C9 | H8 | H9 | 117.3° | 120.0° |
| C9 | C6 | C5 | C2 | 178.3° | 180.0° |
| C6 | C9 | C7 | H6 | 87.1° | 60.0° |
| C6 | C9 | C7 | H7 | 31.2° | 60.0° |
| C6 | C9 | H8 | H9 | 117.3° | 120.0° |
| C9 | C6 | C5 | H10 | 1.7° | 0.0° |
| C9 | C6 | C1 | H13 | 0.5° | 0.3° |
| C6 | C5 | C2 | H10 | 180.0° | 180.0° |
| C5 | C6 | C9 | H8 | 111.5° | 30.0° |
| C5 | C6 | C9 | H9 | 6.8° | 150.0° |
| C6 | C5 | C2 | H11 | 179.1° | 180.0° |
| C5 | C6 | C1 | H13 | 178.6° | 179.9° |
| C5 | C2 | C3 | H12 | 179.2° | 180.0° |
| C8 | P14 | O16 | O15 | 115.3° | 120.0° |
| C8 | P14 | O16 | O17 | 112.8° | 120.0° |
| C8 | P14 | O15 | O17 | 112.1° | 120.0° |
| C8 | P14 | O17 | H1 | 115.1° | 180.0° |
| C8 | P14 | O15 | H2 | 117.5° | 60.0° |
| P14 | C8 | O13 | H5 | 59.2° | 60.0° |
| P14 | C8 | C7 | H6 | 67.8° | 60.0° |
| P14 | C8 | C7 | H7 | 173.9° | 60.0° |
| O16 | P14 | O15 | O17 | 130.4° | 120.0° |
| O16 | P14 | O17 | H1 | 0.0° | 60.1° |
| O16 | P14 | O15 | H2 | 0.0° | 180.0° |
| O15 | P14 | O17 | H1 | 133.1° | 60.0° |
| O17 | P14 | O15 | H2 | 130.4° | 60.0° |
| H6 | C7 | C9 | H8 | 152.0° | 180.0° |
| H6 | C7 | C9 | H9 | 33.8° | 60.0° |
| H7 | C7 | C9 | H8 | 89.6° | 60.0° |
| H7 | C7 | C9 | H9 | 152.1° | 180.0° |
| H10 | C5 | C2 | H11 | 0.9° | 0.0° |
| H11 | C2 | C3 | H12 | 0.8° | 0.0° |
