DU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C13 | doub | 1.21Å | 1.21Å | |
| N5 | C2 | sing | 1.39Å | 1.30Å | |
| C13 | O4 | sing | 1.34Å | 1.24Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| N4 | C3 | sing | 1.36Å | 1.32Å | Aromatic |
| N4 | C5 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.31Å | Aromatic |
| C11 | S1 | sing | 1.81Å | 1.78Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N6 | N7 | doub | 1.12Å | 0.84Å | |
| N6 | C10 | sing | 1.47Å | 1.43Å | |
| C3 | C4 | sing | 1.40Å | 1.32Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.78Å | |
| C5 | N3 | sing | 1.37Å | 1.29Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | N8 | doub | 1.12Å | 0.91Å | |
| O1 | C8 | sing | 1.44Å | 1.30Å | |
| O1 | C9 | sing | 1.44Å | 1.39Å | |
| C4 | N3 | sing | 1.38Å | 1.31Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.32Å | Aromatic |
| N3 | C9 | sing | 1.46Å | 1.41Å | |
| C1 | N2 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C7 | sing | 1.54Å | 1.45Å | |
| C9 | C6 | sing | 1.55Å | 1.51Å | |
| C7 | C6 | sing | 1.54Å | 1.51Å | |
| C7 | O3 | sing | 1.43Å | 1.35Å | |
| C6 | O2 | sing | 1.43Å | 1.39Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C13 | O4 | 126.0° | 119.9° |
| O5 | C13 | C12 | 114.4° | 120.0° |
| N5 | C2 | C3 | 118.4° | 120.7° |
| N5 | C2 | N1 | 121.9° | 120.8° |
| C2 | N5 | H13 | 109.5° | 120.0° |
| C2 | N5 | H14 | 109.5° | 120.0° |
| O4 | C13 | C12 | 119.6° | 120.0° |
| C13 | O4 | H17 | 109.5° | 117.0° |
| C13 | C12 | C11 | 109.1° | 109.4° |
| C13 | C12 | H9 | 109.6° | 109.4° |
| C13 | C12 | H10 | 109.6° | 109.4° |
| C3 | N4 | C5 | 106.9° | 109.4° |
| N4 | C3 | C2 | 133.8° | 134.5° |
| N4 | C3 | C4 | 107.7° | 107.3° |
| N4 | C5 | S1 | 131.2° | 125.1° |
| N4 | C5 | N3 | 109.6° | 109.7° |
| C3 | C2 | N1 | 119.8° | 118.5° |
| C2 | C3 | C4 | 118.5° | 118.2° |
| C2 | N1 | C1 | 121.5° | 121.2° |
| S1 | C11 | C12 | 110.6° | 109.4° |
| C11 | S1 | C5 | 105.1° | 100.0° |
| S1 | C11 | H7 | 109.2° | 109.5° |
| S1 | C11 | H8 | 109.2° | 109.5° |
| C12 | C11 | H7 | 109.2° | 109.5° |
| C12 | C11 | H8 | 109.2° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.6° | 109.5° |
| N7 | N6 | C10 | 115.2° | 120.0° |
| N6 | N7 | N8 | 176.9° | 179.9° |
| N6 | C10 | C8 | 113.0° | 109.5° |
| N6 | C10 | H5 | 108.6° | 109.4° |
| N6 | C10 | H6 | 108.6° | 109.4° |
| C3 | C4 | N3 | 107.9° | 106.2° |
| C3 | C4 | N2 | 122.4° | 119.1° |
| S1 | C5 | N3 | 119.2° | 125.1° |
| C5 | N3 | C4 | 108.0° | 107.4° |
| C5 | N3 | C9 | 129.6° | 126.3° |
| N1 | C1 | N2 | 118.5° | 122.4° |
| N1 | C1 | H1 | 120.7° | 118.8° |
| C8 | O1 | C9 | 96.8° | 105.3° |
| O1 | C8 | C10 | 114.9° | 110.4° |
| O1 | C8 | C7 | 104.7° | 104.8° |
| O1 | C8 | H11 | 114.3° | 110.4° |
| O1 | C9 | N3 | 109.8° | 110.4° |
| O1 | C9 | C6 | 100.6° | 104.8° |
| O1 | C9 | H12 | 111.5° | 110.4° |
| N3 | C4 | N2 | 129.7° | 134.7° |
| C4 | N3 | C9 | 122.4° | 126.3° |
| C4 | N2 | C1 | 119.2° | 120.6° |
| N3 | C9 | C6 | 113.6° | 110.4° |
| N3 | C9 | H12 | 111.2° | 110.4° |
| N2 | C1 | H1 | 120.8° | 118.8° |
| C10 | C8 | C7 | 99.1° | 110.4° |
| C8 | C10 | H5 | 108.5° | 109.5° |
| C8 | C10 | H6 | 108.6° | 109.5° |
| C10 | C8 | H11 | 111.0° | 110.3° |
| C8 | C7 | C6 | 104.1° | 104.1° |
| C8 | C7 | O3 | 101.7° | 110.5° |
| C8 | C7 | H3 | 112.0° | 110.7° |
| C7 | C8 | H11 | 111.6° | 110.5° |
| C9 | C6 | C7 | 94.7° | 104.0° |
| C9 | C6 | O2 | 117.1° | 110.5° |
| C9 | C6 | H2 | 110.7° | 110.6° |
| C6 | C9 | H12 | 109.6° | 110.3° |
| C6 | C7 | O3 | 113.1° | 110.5° |
| C7 | C6 | O2 | 109.3° | 110.5° |
| C7 | C6 | H2 | 110.9° | 110.5° |
| C6 | C7 | H3 | 111.3° | 110.5° |
| O3 | C7 | H3 | 113.9° | 110.4° |
| C7 | O3 | H16 | 109.5° | 114.0° |
| O2 | C6 | H2 | 112.7° | 110.5° |
| C6 | O2 | H4 | 109.5° | 114.0° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H13 | N5 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C13 | O4 | C12 | 179.4° | 180.0° |
| O5 | C13 | C12 | C11 | 40.8° | 0.0° |
| O5 | C13 | C12 | H9 | 79.1° | 120.0° |
| O5 | C13 | C12 | H10 | 160.7° | 120.0° |
| O5 | C13 | O4 | H17 | 0.0° | 0.1° |
| N5 | C2 | C3 | N4 | 0.1° | 0.3° |
| N5 | C2 | C3 | N1 | 179.2° | 179.8° |
| N5 | C2 | C3 | C4 | 179.5° | 180.0° |
| N5 | C2 | N1 | C1 | 179.3° | 179.7° |
| C2 | N5 | H13 | H14 | 120.0° | 179.9° |
| O4 | C13 | C12 | C11 | 139.8° | 180.0° |
| O4 | C13 | C12 | H9 | 100.3° | 60.0° |
| O4 | C13 | C12 | H10 | 19.8° | 60.0° |
| C13 | C12 | C11 | S1 | 63.2° | 180.0° |
| C13 | C12 | C11 | H9 | 119.9° | 120.0° |
| C13 | C12 | C11 | H10 | 120.0° | 119.9° |
| C13 | C12 | C11 | H7 | 176.6° | 60.0° |
| C13 | C12 | C11 | H8 | 56.9° | 60.0° |
| C13 | C12 | H9 | H10 | 120.2° | 119.9° |
| C12 | C13 | O4 | H17 | 179.4° | 180.0° |
| N4 | C3 | C2 | C4 | 179.6° | 179.7° |
| N4 | C3 | C2 | N1 | 179.3° | 179.9° |
| C3 | N4 | C5 | S1 | 179.3° | 179.8° |
| C3 | N4 | C5 | N3 | 0.2° | 0.4° |
| N4 | C3 | C4 | N3 | 1.7° | 0.2° |
| N4 | C3 | C4 | N2 | 179.6° | 179.7° |
| C5 | N4 | C3 | C2 | 179.2° | 180.0° |
| N4 | C5 | S1 | C11 | 16.2° | 0.2° |
| C5 | N4 | C3 | C4 | 1.1° | 0.4° |
| N4 | C5 | S1 | N3 | 179.4° | 179.8° |
| N4 | C5 | N3 | C4 | 0.9° | 0.2° |
| N4 | C5 | N3 | C9 | 179.2° | 179.9° |
| C3 | C2 | N1 | C1 | 1.6° | 0.0° |
| C2 | C3 | C4 | N3 | 178.6° | 180.0° |
| C2 | C3 | C4 | N2 | 0.2° | 0.5° |
| C3 | C2 | N5 | H13 | 179.2° | 0.0° |
| C3 | C2 | N5 | H14 | 59.2° | 180.0° |
| N1 | C2 | C3 | C4 | 0.4° | 0.2° |
| C2 | N1 | C1 | N2 | 2.5° | 0.1° |
| C2 | N1 | C1 | H1 | 177.5° | 179.7° |
| N1 | C2 | N5 | H13 | 0.0° | 179.8° |
| N1 | C2 | N5 | H14 | 120.0° | 0.2° |
| S1 | C11 | C12 | H7 | 120.2° | 120.0° |
| S1 | C11 | C12 | H8 | 120.2° | 120.0° |
| C11 | S1 | C5 | N3 | 163.2° | 180.0° |
| S1 | C11 | H7 | H8 | 119.5° | 120.0° |
| S1 | C11 | C12 | H9 | 176.9° | 60.1° |
| S1 | C11 | C12 | H10 | 56.7° | 60.0° |
| C12 | C11 | S1 | C5 | 156.4° | 180.0° |
| C12 | C11 | H7 | H8 | 119.5° | 120.0° |
| C11 | C12 | H9 | H10 | 120.2° | 120.1° |
| N7 | N6 | C10 | C8 | 67.4° | 120.0° |
| N7 | N6 | C10 | H5 | 53.1° | 0.0° |
| N7 | N6 | C10 | H6 | 172.1° | 120.0° |
| C10 | N6 | N7 | N8 | 144.6° | 76.7° |
| N6 | C10 | C8 | O1 | 4.7° | 66.4° |
| N6 | C10 | C8 | H5 | 120.5° | 120.0° |
| N6 | C10 | C8 | H6 | 120.5° | 120.0° |
| N6 | C10 | C8 | C7 | 106.3° | 178.2° |
| N6 | C10 | H5 | H6 | 118.4° | 119.9° |
| N6 | C10 | C8 | H11 | 136.3° | 55.8° |
| C3 | C4 | N3 | C5 | 1.6° | 0.0° |
| C3 | C4 | N3 | N2 | 178.6° | 179.4° |
| C3 | C4 | N3 | C9 | 179.9° | 179.9° |
| C3 | C4 | N2 | C1 | 1.2° | 0.5° |
| S1 | C5 | N3 | C4 | 179.6° | 180.0° |
| S1 | C5 | N3 | C9 | 1.2° | 0.1° |
| C5 | S1 | C11 | H7 | 36.2° | 60.0° |
| C5 | S1 | C11 | H8 | 83.4° | 60.0° |
| C5 | N3 | C9 | O1 | 43.6° | 43.5° |
| C5 | N3 | C4 | C9 | 178.5° | 179.9° |
| C5 | N3 | C4 | N2 | 179.8° | 179.4° |
| C5 | N3 | C9 | C6 | 68.2° | 71.9° |
| C5 | N3 | C9 | H12 | 167.5° | 165.8° |
| N1 | C1 | N2 | C4 | 2.3° | 0.2° |
| N1 | C1 | N2 | H1 | 180.0° | 179.8° |
| C8 | O1 | C9 | N3 | 177.1° | 159.3° |
| O1 | C8 | C10 | C7 | 111.0° | 115.4° |
| O1 | C8 | C10 | H11 | 131.6° | 122.2° |
| O1 | C8 | C7 | H11 | 124.1° | 118.9° |
| C8 | O1 | C9 | C6 | 62.8° | 40.5° |
| O1 | C8 | C7 | C6 | 24.4° | 24.0° |
| O1 | C8 | C7 | O3 | 142.1° | 142.6° |
| O1 | C8 | C7 | H3 | 95.9° | 94.7° |
| O1 | C8 | C10 | H5 | 125.2° | 173.5° |
| O1 | C8 | C10 | H6 | 115.8° | 53.5° |
| C8 | O1 | C9 | H12 | 53.4° | 78.3° |
| O1 | C9 | N3 | C4 | 134.5° | 136.4° |
| O1 | C9 | N3 | C6 | 111.8° | 115.4° |
| O1 | C9 | N3 | H12 | 123.9° | 122.4° |
| C9 | O1 | C8 | C10 | 160.9° | 159.4° |
| C9 | O1 | C8 | C7 | 53.3° | 40.5° |
| O1 | C9 | C6 | H12 | 117.5° | 118.8° |
| O1 | C9 | C6 | C7 | 44.3° | 24.0° |
| O1 | C9 | C6 | O2 | 158.7° | 142.6° |
| O1 | C9 | C6 | H2 | 70.2° | 94.7° |
| C9 | O1 | C8 | H11 | 69.1° | 78.4° |
| N3 | C4 | N2 | C1 | 177.3° | 179.9° |
| C4 | N3 | C9 | C6 | 113.7° | 108.2° |
| C4 | N3 | C9 | H12 | 10.6° | 14.1° |
| N2 | C4 | N3 | C9 | 1.3° | 0.5° |
| C4 | N2 | C1 | H1 | 177.7° | 180.0° |
| N3 | C9 | C6 | H12 | 125.2° | 122.3° |
| N3 | C9 | C6 | C7 | 161.6° | 142.8° |
| N3 | C9 | C6 | O2 | 84.0° | 98.5° |
| N3 | C9 | C6 | H2 | 47.1° | 24.1° |
| C10 | C8 | C7 | H11 | 117.0° | 122.3° |
| C10 | C8 | C7 | C6 | 143.3° | 142.8° |
| C10 | C8 | C7 | O3 | 99.0° | 98.5° |
| C10 | C8 | C7 | H3 | 23.0° | 24.1° |
| C8 | C10 | H5 | H6 | 118.4° | 120.0° |
| C8 | C7 | C6 | C9 | 12.9° | 0.0° |
| C8 | C7 | C6 | O3 | 109.5° | 118.6° |
| C8 | C7 | C6 | H3 | 120.9° | 118.8° |
| C8 | C7 | O3 | H3 | 120.7° | 122.8° |
| C8 | C7 | C6 | O2 | 133.7° | 118.6° |
| C8 | C7 | C6 | H2 | 101.4° | 118.8° |
| C7 | C8 | C10 | H5 | 14.2° | 58.2° |
| C7 | C8 | C10 | H6 | 133.2° | 61.9° |
| C8 | C7 | O3 | H16 | 180.0° | 65.3° |
| C9 | C6 | C7 | O2 | 120.8° | 118.6° |
| C9 | C6 | C7 | H2 | 114.3° | 118.7° |
| C9 | C6 | C7 | O3 | 96.6° | 118.7° |
| C9 | C6 | O2 | H2 | 130.2° | 122.8° |
| C9 | C6 | C7 | H3 | 133.7° | 118.8° |
| C9 | C6 | O2 | H4 | 180.0° | 178.0° |
| C6 | C7 | O3 | H3 | 128.3° | 122.6° |
| C7 | C6 | O2 | H2 | 123.8° | 122.6° |
| C7 | C6 | O2 | H4 | 73.9° | 63.4° |
| C6 | C7 | C8 | H11 | 99.7° | 94.9° |
| C7 | C6 | C9 | H12 | 73.3° | 94.9° |
| C6 | C7 | O3 | H16 | 69.0° | 180.0° |
| O3 | C7 | C6 | O2 | 24.2° | 0.0° |
| O3 | C7 | C6 | H2 | 149.1° | 122.6° |
| O3 | C7 | C8 | H11 | 18.0° | 23.8° |
| O2 | C6 | C7 | H3 | 105.4° | 122.5° |
| O2 | C6 | C9 | H12 | 41.2° | 23.8° |
| H2 | C6 | C7 | H3 | 19.5° | 0.1° |
| H2 | C6 | O2 | H4 | 49.8° | 59.3° |
| H2 | C6 | C9 | H12 | 172.3° | 146.5° |
| H3 | C7 | C8 | H11 | 139.9° | 146.4° |
| H3 | C7 | O3 | H16 | 59.3° | 57.5° |
| H5 | C10 | C8 | H11 | 103.2° | 64.2° |
| H6 | C10 | C8 | H11 | 15.8° | 175.8° |
| H7 | C11 | C12 | H9 | 56.7° | 59.9° |
| H7 | C11 | C12 | H10 | 63.4° | 179.9° |
| H8 | C11 | C12 | H9 | 63.0° | 180.0° |
| H8 | C11 | C12 | H10 | 176.9° | 59.9° |
