DJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6A | C6 | doub | 1.21Å | 1.27Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| O5 | C5 | sing | 1.43Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | O6B | sing | 1.34Å | 1.27Å | |
| C1 | O1 | sing | 1.43Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| O10 | C10 | doub | 1.21Å | 1.23Å | |
| C2 | N2 | sing | 1.46Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C10 | N2 | sing | 1.35Å | 1.32Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| O4 | C4 | sing | 1.43Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.38Å | |
| C11 | H1A | sing | 1.09Å | 1.10Å | |
| C11 | H2A | sing | 1.09Å | 1.10Å | |
| C11 | H3A | sing | 1.09Å | 1.10Å | |
| N2 | H4A | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6A | C6 | C5 | 119.8° | 120.0° |
| O6A | C6 | O6B | 123.1° | 120.0° |
| C1 | O5 | C5 | 115.8° | 114.1° |
| O5 | C1 | O1 | 103.0° | 109.5° |
| O5 | C1 | C2 | 109.9° | 109.4° |
| O5 | C1 | H1 | 112.6° | 109.5° |
| O5 | C5 | C6 | 109.8° | 109.5° |
| O5 | C5 | C4 | 112.5° | 109.4° |
| O5 | C5 | H5 | 107.6° | 109.5° |
| C5 | C6 | O6B | 117.0° | 120.1° |
| C6 | C5 | C4 | 112.6° | 109.5° |
| C6 | C5 | H5 | 107.2° | 109.5° |
| C6 | O6B | HO6B | 109.5° | 117.1° |
| O1 | C1 | C2 | 107.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C1 | H1 | 112.2° | 109.5° |
| C1 | C2 | N2 | 108.3° | 109.5° |
| C1 | C2 | C3 | 111.8° | 109.1° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C2 | C1 | H1 | 111.3° | 109.5° |
| C5 | C4 | O4 | 114.0° | 109.6° |
| C5 | C4 | C3 | 108.7° | 109.1° |
| C5 | C4 | H4 | 107.3° | 109.5° |
| C4 | C5 | H5 | 106.8° | 109.5° |
| O10 | C10 | N2 | 123.8° | 120.0° |
| O10 | C10 | C11 | 121.4° | 120.1° |
| N2 | C2 | C3 | 109.4° | 109.5° |
| C2 | N2 | C10 | 120.7° | 120.0° |
| C2 | N2 | H4A | 119.7° | 120.0° |
| N2 | C2 | H2 | 109.6° | 109.6° |
| C2 | C3 | C4 | 111.8° | 109.1° |
| C2 | C3 | O3 | 108.6° | 109.5° |
| C3 | C2 | H2 | 108.7° | 109.5° |
| C2 | C3 | H3 | 108.3° | 109.5° |
| N2 | C10 | C11 | 114.8° | 120.0° |
| C10 | N2 | H4A | 119.7° | 120.0° |
| C10 | C11 | H1A | 109.5° | 109.5° |
| C10 | C11 | H2A | 109.5° | 109.4° |
| C10 | C11 | H3A | 109.5° | 109.5° |
| O4 | C4 | C3 | 111.0° | 109.6° |
| O4 | C4 | H4 | 108.1° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | O3 | 109.0° | 109.5° |
| C4 | C3 | H3 | 108.6° | 109.7° |
| C3 | C4 | H4 | 107.5° | 109.5° |
| O3 | C3 | H3 | 110.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| H1A | C11 | H2A | 109.5° | 109.4° |
| H1A | C11 | H3A | 109.5° | 109.5° |
| H2A | C11 | H3A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6A | C6 | C5 | O5 | 0.7° | 5.0° |
| O6A | C6 | C5 | O6B | 176.4° | 180.0° |
| O6A | C6 | C5 | C4 | 126.9° | 115.0° |
| O6A | C6 | C5 | H5 | 115.9° | 125.0° |
| O6A | C6 | O6B | HO6B | 0.0° | 0.1° |
| C1 | O5 | C5 | C6 | 178.2° | 178.8° |
| O5 | C1 | O1 | C2 | 116.0° | 119.9° |
| O5 | C1 | O1 | H1 | 121.4° | 120.1° |
| O5 | C1 | C2 | H1 | 125.4° | 120.0° |
| C1 | O5 | C5 | C4 | 55.6° | 61.2° |
| O5 | C1 | C2 | N2 | 173.9° | 177.5° |
| O5 | C1 | C2 | C3 | 53.3° | 57.6° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| O5 | C1 | C2 | H2 | 66.9° | 62.3° |
| C1 | O5 | C5 | H5 | 61.8° | 58.8° |
| O5 | C5 | C6 | C4 | 126.2° | 120.0° |
| O5 | C5 | C6 | H5 | 116.6° | 120.0° |
| O5 | C5 | C6 | O6B | 177.1° | 175.0° |
| C5 | O5 | C1 | O1 | 59.6° | 58.8° |
| C5 | O5 | C1 | C2 | 54.6° | 61.2° |
| O5 | C5 | C4 | H5 | 117.9° | 120.0° |
| O5 | C5 | C4 | O4 | 71.9° | 62.3° |
| O5 | C5 | C4 | C3 | 52.4° | 57.6° |
| O5 | C5 | C4 | H4 | 168.4° | 177.5° |
| C5 | O5 | C1 | H1 | 179.3° | 178.9° |
| C6 | C5 | C4 | H5 | 117.4° | 120.0° |
| C6 | C5 | C4 | O4 | 52.8° | 57.7° |
| C6 | C5 | C4 | C3 | 177.2° | 177.6° |
| C6 | C5 | C4 | H4 | 66.8° | 62.5° |
| C5 | C6 | O6B | HO6B | 176.3° | 180.0° |
| O6B | C6 | C5 | C4 | 56.7° | 65.0° |
| O6B | C6 | C5 | H5 | 60.5° | 55.0° |
| O1 | C1 | C2 | H1 | 123.1° | 120.1° |
| O1 | C1 | C2 | N2 | 62.5° | 57.5° |
| O1 | C1 | C2 | C3 | 58.1° | 62.4° |
| O1 | C1 | C2 | H2 | 178.3° | 177.7° |
| C1 | C2 | N2 | C3 | 122.1° | 119.7° |
| C1 | C2 | N2 | H2 | 118.8° | 120.2° |
| C1 | C2 | C3 | H2 | 120.3° | 119.9° |
| C1 | C2 | N2 | C10 | 89.8° | 85.3° |
| C1 | C2 | C3 | C4 | 55.0° | 57.0° |
| C1 | C2 | C3 | O3 | 175.3° | 176.8° |
| C1 | C2 | N2 | H4A | 90.1° | 94.6° |
| C2 | C1 | O1 | HO1 | 64.0° | 180.0° |
| C1 | C2 | C3 | H3 | 64.6° | 63.0° |
| C5 | C4 | C3 | C2 | 53.0° | 57.0° |
| C5 | C4 | O4 | C3 | 123.1° | 119.7° |
| C5 | C4 | O4 | H4 | 119.2° | 120.1° |
| C5 | C4 | C3 | H4 | 115.8° | 119.9° |
| C5 | C4 | C3 | O3 | 173.1° | 176.9° |
| C5 | C4 | C3 | H3 | 66.4° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.3° |
| O10 | C10 | N2 | C2 | 0.4° | 0.0° |
| O10 | C10 | N2 | C11 | 179.7° | 180.0° |
| O10 | C10 | C11 | H1A | 0.0° | 119.9° |
| O10 | C10 | C11 | H2A | 120.0° | 0.0° |
| O10 | C10 | C11 | H3A | 120.0° | 120.0° |
| O10 | C10 | N2 | H4A | 179.6° | 180.0° |
| N2 | C2 | C3 | H2 | 119.7° | 120.2° |
| C2 | N2 | C10 | H4A | 180.0° | 180.0° |
| C2 | N2 | C10 | C11 | 179.3° | 180.0° |
| N2 | C2 | C3 | C4 | 175.0° | 176.9° |
| N2 | C2 | C3 | O3 | 64.7° | 63.2° |
| N2 | C2 | C3 | H3 | 55.4° | 56.9° |
| N2 | C2 | C1 | H1 | 60.6° | 62.5° |
| C3 | C2 | N2 | C10 | 148.1° | 155.0° |
| C2 | C3 | C4 | O4 | 73.2° | 63.0° |
| C2 | C3 | C4 | O3 | 120.1° | 119.8° |
| C2 | C3 | C4 | H3 | 119.4° | 119.9° |
| C2 | C3 | O3 | H3 | 118.6° | 120.1° |
| C3 | C2 | N2 | H4A | 31.9° | 25.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 168.8° | 176.9° |
| C3 | C2 | C1 | H1 | 178.7° | 177.5° |
| N2 | C10 | C11 | H1A | 179.7° | 60.0° |
| N2 | C10 | C11 | H2A | 59.7° | 180.0° |
| N2 | C10 | C11 | H3A | 60.3° | 60.0° |
| C10 | N2 | C2 | H2 | 29.0° | 34.9° |
| C10 | C11 | H1A | H2A | 120.0° | 119.9° |
| C10 | C11 | H1A | H3A | 120.0° | 120.0° |
| C10 | C11 | H2A | H3A | 120.0° | 120.0° |
| C11 | C10 | N2 | H4A | 0.7° | 0.0° |
| O4 | C4 | C3 | H4 | 118.0° | 120.1° |
| O4 | C4 | C3 | O3 | 46.9° | 56.9° |
| O4 | C4 | C3 | H3 | 167.4° | 177.1° |
| O4 | C4 | C5 | H5 | 170.2° | 177.7° |
| C4 | C3 | O3 | H3 | 119.3° | 120.3° |
| C4 | C3 | C2 | H2 | 65.4° | 62.9° |
| C4 | C3 | O3 | HO3 | 58.0° | 60.5° |
| C3 | C4 | O4 | HO4 | 56.9° | 180.0° |
| C3 | C4 | C5 | H5 | 65.4° | 62.3° |
| O3 | C3 | C2 | H2 | 55.0° | 56.9° |
| O3 | C3 | C4 | H4 | 71.1° | 63.3° |
| H1A | C11 | H2A | H3A | 120.0° | 120.1° |
| H4A | N2 | C2 | H2 | 151.0° | 145.2° |
| HO1 | O1 | C1 | H1 | 58.6° | 60.0° |
| H2 | C2 | C3 | H3 | 175.0° | 177.1° |
| H2 | C2 | C1 | H1 | 58.6° | 57.7° |
| H3 | C3 | O3 | HO3 | 61.4° | 59.8° |
| H3 | C3 | C4 | H4 | 49.4° | 56.9° |
| H4 | C4 | O4 | HO4 | 60.8° | 59.9° |
| H4 | C4 | C5 | H5 | 50.6° | 57.5° |
