5DL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | P9 | doub | 1.48Å | 1.52Å | |
| O10 | P9 | sing | 1.61Å | 1.49Å | |
| P9 | O12 | sing | 1.61Å | 1.52Å | |
| P9 | C8 | sing | 1.82Å | 1.82Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C7 | O13 | sing | 1.43Å | 1.43Å | |
| C6 | N2 | sing | 1.47Å | 1.45Å | |
| C3 | N2 | sing | 1.34Å | 1.33Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| O10 | H8 | sing | 0.97Å | 0.95Å | |
| O12 | H9 | sing | 0.97Å | 0.95Å | |
| O13 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | P9 | O10 | 112.2° | 109.5° |
| O11 | P9 | O12 | 110.4° | 109.5° |
| O11 | P9 | C8 | 106.7° | 109.4° |
| O10 | P9 | O12 | 111.9° | 109.5° |
| O10 | P9 | C8 | 108.0° | 109.5° |
| P9 | O10 | H8 | 109.5° | 113.9° |
| O12 | P9 | C8 | 107.3° | 109.4° |
| P9 | O12 | H9 | 109.5° | 114.0° |
| P9 | C8 | C7 | 115.6° | 109.5° |
| P9 | C8 | H2 | 107.9° | 109.5° |
| P9 | C8 | H3 | 107.9° | 109.5° |
| C8 | C7 | C6 | 109.3° | 109.4° |
| C8 | C7 | O13 | 110.0° | 109.5° |
| C7 | C8 | H2 | 107.9° | 109.5° |
| C7 | C8 | H3 | 107.9° | 109.5° |
| C8 | C7 | H4 | 108.7° | 109.5° |
| C6 | C7 | O13 | 109.6° | 109.5° |
| C7 | C6 | N2 | 116.3° | 109.4° |
| C6 | C7 | H4 | 109.1° | 109.4° |
| C7 | C6 | H5 | 107.7° | 109.5° |
| C7 | C6 | H6 | 107.8° | 109.4° |
| O13 | C7 | H4 | 110.1° | 109.5° |
| C7 | O13 | H10 | 109.5° | 114.0° |
| C6 | N2 | C3 | 123.8° | 126.8° |
| C6 | N2 | N1 | 122.1° | 126.9° |
| N2 | C6 | H5 | 107.7° | 109.5° |
| N2 | C6 | H6 | 107.7° | 109.5° |
| N2 | C3 | N4 | 104.4° | 108.1° |
| C3 | N2 | N1 | 114.1° | 106.3° |
| N2 | C3 | H1 | 127.8° | 125.9° |
| C3 | N4 | C5 | 109.1° | 109.9° |
| N4 | C3 | H1 | 127.8° | 126.0° |
| N2 | N1 | C5 | 102.1° | 106.8° |
| N4 | C5 | N1 | 110.3° | 108.9° |
| N4 | C5 | H7 | 124.8° | 125.6° |
| N1 | C5 | H7 | 124.8° | 125.5° |
| H2 | C8 | H3 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | P9 | O10 | O12 | 124.7° | 120.0° |
| O11 | P9 | O10 | C8 | 117.4° | 120.0° |
| O11 | P9 | O12 | C8 | 115.9° | 119.9° |
| O11 | P9 | C8 | C7 | 163.8° | 55.0° |
| O11 | P9 | C8 | H2 | 42.9° | 175.0° |
| O11 | P9 | C8 | H3 | 75.3° | 65.0° |
| O11 | P9 | O10 | H8 | 0.0° | 60.0° |
| O11 | P9 | O12 | H9 | 0.0° | 180.0° |
| O10 | P9 | O12 | C8 | 118.4° | 120.0° |
| O10 | P9 | C8 | C7 | 42.9° | 175.0° |
| O10 | P9 | C8 | H2 | 78.0° | 65.0° |
| O10 | P9 | C8 | H3 | 163.8° | 55.0° |
| O10 | P9 | O12 | H9 | 125.7° | 60.0° |
| O12 | P9 | C8 | C7 | 77.9° | 65.0° |
| O12 | P9 | C8 | H2 | 161.2° | 55.1° |
| O12 | P9 | C8 | H3 | 43.0° | 175.0° |
| O12 | P9 | O10 | H8 | 124.7° | 60.0° |
| P9 | C8 | C7 | H2 | 120.9° | 120.0° |
| P9 | C8 | C7 | H3 | 120.9° | 120.0° |
| P9 | C8 | C7 | C6 | 63.0° | 175.0° |
| P9 | C8 | C7 | O13 | 176.6° | 65.0° |
| P9 | C8 | H2 | H3 | 117.2° | 120.0° |
| P9 | C8 | C7 | H4 | 56.0° | 55.0° |
| C8 | P9 | O10 | H8 | 117.4° | 180.0° |
| C8 | P9 | O12 | H9 | 115.9° | 60.0° |
| C8 | C7 | C6 | O13 | 120.6° | 120.0° |
| C8 | C7 | C6 | H4 | 118.7° | 120.0° |
| C8 | C7 | O13 | H4 | 119.7° | 120.0° |
| C8 | C7 | C6 | N2 | 177.8° | 175.0° |
| C7 | C8 | H2 | H3 | 117.2° | 120.0° |
| C8 | C7 | C6 | H5 | 61.2° | 55.0° |
| C8 | C7 | C6 | H6 | 56.8° | 65.0° |
| C8 | C7 | O13 | H10 | 180.0° | 60.0° |
| C6 | C7 | O13 | H4 | 120.1° | 120.0° |
| C7 | C6 | N2 | H5 | 121.0° | 120.0° |
| C7 | C6 | N2 | H6 | 121.0° | 120.0° |
| C7 | C6 | N2 | C3 | 115.3° | 125.0° |
| C7 | C6 | N2 | N1 | 65.3° | 55.0° |
| C6 | C7 | C8 | H2 | 176.1° | 55.0° |
| C6 | C7 | C8 | H3 | 57.9° | 65.0° |
| C7 | C6 | H5 | H6 | 116.9° | 120.0° |
| C6 | C7 | O13 | H10 | 59.9° | 60.0° |
| O13 | C7 | C6 | N2 | 61.6° | 65.0° |
| O13 | C7 | C8 | H2 | 55.7° | 175.0° |
| O13 | C7 | C8 | H3 | 62.5° | 55.0° |
| O13 | C7 | C6 | H5 | 59.3° | 175.0° |
| O13 | C7 | C6 | H6 | 177.4° | 55.0° |
| C6 | N2 | C3 | N1 | 179.4° | 180.0° |
| C6 | N2 | C3 | N4 | 179.6° | 180.0° |
| C6 | N2 | N1 | C5 | 179.6° | 180.0° |
| C6 | N2 | C3 | H1 | 0.4° | 0.0° |
| N2 | C6 | C7 | H4 | 59.1° | 55.0° |
| N2 | C6 | H5 | H6 | 116.9° | 120.1° |
| N2 | C3 | N4 | H1 | 180.0° | 180.0° |
| N2 | C3 | N4 | C5 | 0.1° | 0.0° |
| C3 | N2 | N1 | C5 | 0.2° | 0.0° |
| C3 | N2 | C6 | H5 | 123.7° | 115.0° |
| C3 | N2 | C6 | H6 | 5.7° | 5.0° |
| N4 | C3 | N2 | N1 | 0.2° | 0.0° |
| C3 | N4 | C5 | N1 | 0.0° | 0.0° |
| C3 | N4 | C5 | H7 | 180.0° | 180.0° |
| N2 | N1 | C5 | N4 | 0.1° | 0.0° |
| N1 | N2 | C3 | H1 | 179.8° | 180.0° |
| N1 | N2 | C6 | H5 | 55.7° | 65.0° |
| N1 | N2 | C6 | H6 | 173.7° | 175.0° |
| N2 | N1 | C5 | H7 | 179.9° | 180.0° |
| N4 | C5 | N1 | H7 | 180.0° | 180.0° |
| C5 | N4 | C3 | H1 | 179.9° | 180.0° |
| H2 | C8 | C7 | H4 | 64.9° | 65.0° |
| H3 | C8 | C7 | H4 | 176.9° | 175.1° |
| H4 | C7 | C6 | H5 | 180.0° | 65.0° |
| H4 | C7 | C6 | H6 | 61.9° | 175.0° |
| H4 | C7 | O13 | H10 | 60.2° | 180.0° |
