5LD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | P9 | doub | 1.48Å | 1.52Å | |
| O10 | P9 | sing | 1.61Å | 1.52Å | |
| P9 | O11 | sing | 1.61Å | 1.53Å | |
| P9 | C8 | sing | 1.82Å | 1.80Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C7 | O13 | sing | 1.43Å | 1.43Å | |
| C3 | N2 | sing | 1.34Å | 1.31Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.36Å | Aromatic |
| O10 | H1 | sing | 0.97Å | 0.95Å | |
| O11 | H2 | sing | 0.97Å | 0.95Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| O13 | H6 | sing | 0.97Å | 0.95Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | P9 | O10 | 110.9° | 109.4° |
| O12 | P9 | O11 | 111.1° | 109.5° |
| O12 | P9 | C8 | 110.5° | 109.4° |
| O10 | P9 | O11 | 111.3° | 109.5° |
| O10 | P9 | C8 | 105.8° | 109.5° |
| P9 | O10 | H1 | 109.5° | 114.0° |
| O11 | P9 | C8 | 107.1° | 109.5° |
| P9 | O11 | H2 | 109.5° | 114.0° |
| P9 | C8 | C7 | 116.5° | 109.5° |
| P9 | C8 | H3 | 107.7° | 109.4° |
| P9 | C8 | H4 | 107.7° | 109.5° |
| C8 | C7 | C6 | 112.8° | 109.5° |
| C8 | C7 | O13 | 110.3° | 109.5° |
| C7 | C8 | H3 | 107.7° | 109.5° |
| C7 | C8 | H4 | 107.7° | 109.5° |
| C8 | C7 | H5 | 109.2° | 109.5° |
| C7 | C6 | N2 | 113.6° | 109.5° |
| C6 | C7 | O13 | 104.3° | 109.5° |
| C6 | C7 | H5 | 109.4° | 109.4° |
| C7 | C6 | H7 | 108.4° | 109.5° |
| C7 | C6 | H8 | 108.4° | 109.5° |
| C6 | N2 | C3 | 129.7° | 126.8° |
| C6 | N2 | N1 | 119.1° | 126.8° |
| N2 | C6 | H7 | 108.4° | 109.5° |
| N2 | C6 | H8 | 108.4° | 109.5° |
| O13 | C7 | H5 | 110.8° | 109.5° |
| C7 | O13 | H6 | 109.5° | 114.0° |
| N2 | C3 | N4 | 107.3° | 108.1° |
| C3 | N2 | N1 | 111.2° | 106.4° |
| N2 | C3 | H10 | 126.3° | 126.0° |
| C3 | N4 | C5 | 107.9° | 109.8° |
| N4 | C3 | H10 | 126.3° | 126.0° |
| N2 | N1 | C5 | 103.2° | 106.8° |
| N4 | C5 | N1 | 110.3° | 109.0° |
| N4 | C5 | H9 | 124.9° | 125.5° |
| N1 | C5 | H9 | 124.8° | 125.5° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | P9 | O10 | O11 | 124.2° | 120.0° |
| O12 | P9 | O10 | C8 | 119.8° | 119.9° |
| O12 | P9 | O11 | C8 | 120.7° | 120.0° |
| O12 | P9 | C8 | C7 | 74.6° | 55.0° |
| O12 | P9 | O10 | H1 | 0.0° | 180.0° |
| O12 | P9 | O11 | H2 | 0.0° | 59.9° |
| O12 | P9 | C8 | H3 | 46.5° | 175.0° |
| O12 | P9 | C8 | H4 | 164.4° | 65.0° |
| O10 | P9 | O11 | C8 | 115.2° | 120.0° |
| O10 | P9 | C8 | C7 | 165.3° | 65.0° |
| O10 | P9 | O11 | H2 | 124.0° | 60.0° |
| O10 | P9 | C8 | H3 | 73.6° | 55.0° |
| O10 | P9 | C8 | H4 | 44.3° | 175.0° |
| O11 | P9 | C8 | C7 | 46.5° | 175.0° |
| O11 | P9 | O10 | H1 | 124.2° | 60.0° |
| O11 | P9 | C8 | H3 | 167.5° | 65.0° |
| O11 | P9 | C8 | H4 | 74.5° | 55.0° |
| P9 | C8 | C7 | H3 | 121.0° | 120.0° |
| P9 | C8 | C7 | H4 | 121.0° | 120.0° |
| P9 | C8 | C7 | C6 | 68.0° | 175.0° |
| P9 | C8 | C7 | O13 | 175.9° | 65.0° |
| C8 | P9 | O10 | H1 | 119.8° | 60.0° |
| C8 | P9 | O11 | H2 | 120.7° | 179.9° |
| P9 | C8 | H3 | H4 | 116.8° | 120.0° |
| P9 | C8 | C7 | H5 | 53.9° | 55.0° |
| C8 | C7 | C6 | O13 | 119.6° | 120.0° |
| C8 | C7 | C6 | H5 | 121.8° | 120.0° |
| C8 | C7 | C6 | N2 | 159.1° | 175.0° |
| C8 | C7 | O13 | H5 | 121.0° | 120.0° |
| C7 | C8 | H3 | H4 | 116.8° | 120.0° |
| C8 | C7 | O13 | H6 | 180.0° | 60.0° |
| C8 | C7 | C6 | H7 | 38.5° | 55.0° |
| C8 | C7 | C6 | H8 | 80.3° | 65.0° |
| C7 | C6 | N2 | H7 | 120.6° | 120.0° |
| C7 | C6 | N2 | H8 | 120.6° | 120.0° |
| C6 | C7 | O13 | H5 | 117.7° | 120.0° |
| C7 | C6 | N2 | C3 | 130.7° | 124.7° |
| C7 | C6 | N2 | N1 | 49.7° | 55.0° |
| C6 | C7 | C8 | H3 | 53.1° | 55.0° |
| C6 | C7 | C8 | H4 | 171.1° | 65.0° |
| C6 | C7 | O13 | H6 | 58.7° | 60.0° |
| C7 | C6 | H7 | H8 | 118.1° | 120.0° |
| N2 | C6 | C7 | O13 | 81.3° | 65.0° |
| C6 | N2 | C3 | N1 | 179.6° | 179.8° |
| C6 | N2 | C3 | N4 | 179.6° | 179.9° |
| C6 | N2 | N1 | C5 | 178.9° | 180.0° |
| N2 | C6 | C7 | H5 | 37.3° | 55.0° |
| N2 | C6 | H7 | H8 | 118.1° | 120.0° |
| C6 | N2 | C3 | H10 | 0.4° | 0.0° |
| O13 | C7 | C8 | H3 | 63.0° | 175.0° |
| O13 | C7 | C8 | H4 | 54.9° | 55.0° |
| O13 | C7 | C6 | H7 | 158.1° | 175.0° |
| O13 | C7 | C6 | H8 | 39.3° | 55.0° |
| N2 | C3 | N4 | H10 | 180.0° | 179.8° |
| N2 | C3 | N4 | C5 | 2.1° | 0.4° |
| C3 | N2 | N1 | C5 | 0.8° | 0.2° |
| C3 | N2 | C6 | H7 | 10.1° | 4.7° |
| C3 | N2 | C6 | H8 | 108.7° | 115.3° |
| N4 | C3 | N2 | N1 | 0.8° | 0.4° |
| C3 | N4 | C5 | N1 | 2.7° | 0.2° |
| C3 | N4 | C5 | H9 | 177.4° | 179.8° |
| N2 | N1 | C5 | N4 | 2.1° | 0.0° |
| N1 | N2 | C6 | H7 | 170.2° | 175.0° |
| N1 | N2 | C6 | H8 | 70.9° | 65.0° |
| N2 | N1 | C5 | H9 | 177.9° | 180.0° |
| N1 | N2 | C3 | H10 | 179.2° | 179.8° |
| N4 | C5 | N1 | H9 | 180.0° | 180.0° |
| C5 | N4 | C3 | H10 | 177.9° | 179.8° |
| H3 | C8 | C7 | H5 | 175.0° | 64.9° |
| H4 | C8 | C7 | H5 | 67.1° | 175.1° |
| H5 | C7 | O13 | H6 | 58.9° | 180.0° |
| H5 | C7 | C6 | H7 | 83.3° | 65.0° |
| H5 | C7 | C6 | H8 | 157.9° | 175.1° |
