D8M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| N1 | C6 | sing | 1.35Å | 1.33Å | |
| C5 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | O | doub | 1.21Å | 1.23Å | |
| C9 | O3 | sing | 1.43Å | 1.42Å | |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C8 | O1 | sing | 1.44Å | 1.44Å | |
| C3 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | C11 | sing | 1.44Å | 1.45Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C10 | O2 | sing | 1.43Å | 1.42Å | |
| C4 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C6 | 122.2° | 120.0° |
| N1 | C5 | C3 | 114.0° | 109.4° |
| N1 | C5 | H3 | 108.3° | 109.4° |
| N1 | C5 | H4 | 108.3° | 109.5° |
| C5 | N1 | H5 | 118.9° | 120.1° |
| N1 | C6 | C7 | 115.5° | 120.0° |
| N1 | C6 | O | 122.9° | 120.0° |
| C6 | N1 | H5 | 118.9° | 120.0° |
| C5 | C3 | N | 116.2° | 119.6° |
| C5 | C3 | C4 | 121.3° | 119.6° |
| C3 | C5 | H3 | 108.3° | 109.5° |
| C3 | C5 | H4 | 108.3° | 109.5° |
| C6 | C7 | C8 | 112.7° | 109.5° |
| C7 | C6 | O | 121.6° | 120.0° |
| C6 | C7 | H6 | 108.6° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C7 | C8 | C9 | 116.4° | 110.4° |
| C7 | C8 | O1 | 110.5° | 110.4° |
| C8 | C7 | H6 | 108.7° | 109.4° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C7 | C8 | H8 | 108.1° | 110.3° |
| O3 | C9 | C8 | 111.0° | 110.5° |
| O3 | C9 | C10 | 111.1° | 110.5° |
| C9 | O3 | H1 | 109.5° | 114.0° |
| O3 | C9 | H12 | 111.8° | 110.4° |
| C8 | C9 | C10 | 101.9° | 104.1° |
| C9 | C8 | O1 | 104.1° | 104.8° |
| C9 | C8 | H8 | 108.2° | 110.5° |
| C8 | C9 | H12 | 110.4° | 110.5° |
| C9 | C10 | C11 | 102.6° | 104.1° |
| C9 | C10 | O2 | 111.4° | 110.5° |
| C10 | C9 | H12 | 110.2° | 110.6° |
| C9 | C10 | H13 | 109.9° | 110.5° |
| C8 | O1 | C11 | 109.7° | 105.3° |
| O1 | C8 | H8 | 109.3° | 110.4° |
| N | C3 | C4 | 122.4° | 120.8° |
| C3 | N | C2 | 117.4° | 121.7° |
| C3 | C4 | C | 118.7° | 119.2° |
| C3 | C4 | H2 | 120.7° | 120.4° |
| N2 | C12 | C11 | 108.6° | 109.4° |
| C12 | N2 | H9 | 109.5° | 110.9° |
| C12 | N2 | H10 | 109.4° | 111.0° |
| N2 | C12 | H15 | 109.7° | 109.5° |
| N2 | C12 | H16 | 109.7° | 109.5° |
| C12 | C11 | O1 | 109.4° | 110.5° |
| C12 | C11 | C10 | 114.9° | 110.4° |
| C12 | C11 | H14 | 108.3° | 110.3° |
| C11 | C12 | H15 | 109.7° | 109.4° |
| C11 | C12 | H16 | 109.7° | 109.5° |
| N | C2 | C1 | 123.7° | 120.8° |
| N | C2 | H17 | 118.1° | 119.6° |
| O1 | C11 | C10 | 106.3° | 104.8° |
| O1 | C11 | H14 | 109.5° | 110.4° |
| C11 | C10 | O2 | 111.3° | 110.5° |
| C11 | C10 | H13 | 109.9° | 110.5° |
| C10 | C11 | H14 | 108.4° | 110.3° |
| O2 | C10 | H13 | 111.4° | 110.5° |
| C10 | O2 | H20 | 109.5° | 114.0° |
| C4 | C | C1 | 119.6° | 118.4° |
| C | C4 | H2 | 120.6° | 120.4° |
| C4 | C | H19 | 120.2° | 120.8° |
| C2 | C1 | C | 118.1° | 119.2° |
| C1 | C2 | H17 | 118.1° | 119.6° |
| C2 | C1 | H18 | 120.9° | 120.4° |
| C | C1 | H18 | 121.0° | 120.4° |
| C1 | C | H19 | 120.2° | 120.8° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H9 | N2 | H10 | 109.5° | 111.0° |
| H15 | C12 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C6 | H5 | 180.0° | 179.9° |
| N1 | C5 | C3 | H3 | 120.7° | 119.9° |
| N1 | C5 | C3 | H4 | 120.7° | 120.1° |
| C5 | N1 | C6 | C7 | 174.4° | 180.0° |
| C5 | N1 | C6 | O | 5.3° | 0.1° |
| N1 | C5 | C3 | N | 33.6° | 85.0° |
| N1 | C5 | C3 | C4 | 148.5° | 95.0° |
| N1 | C5 | H3 | H4 | 117.9° | 120.1° |
| C6 | N1 | C5 | C3 | 63.2° | 180.0° |
| N1 | C6 | C7 | O | 179.7° | 179.9° |
| N1 | C6 | C7 | C8 | 138.3° | 180.0° |
| C6 | N1 | C5 | H3 | 57.5° | 60.1° |
| C6 | N1 | C5 | H4 | 176.1° | 59.9° |
| N1 | C6 | C7 | H6 | 17.8° | 59.9° |
| N1 | C6 | C7 | H7 | 101.2° | 60.0° |
| C5 | C3 | N | C4 | 177.9° | 180.0° |
| C5 | C3 | N | C2 | 176.8° | 180.0° |
| C5 | C3 | C4 | C | 176.7° | 180.0° |
| C5 | C3 | C4 | H2 | 3.3° | 0.3° |
| C3 | C5 | H3 | H4 | 117.9° | 120.0° |
| C3 | C5 | N1 | H5 | 116.8° | 0.1° |
| C6 | C7 | C8 | H6 | 120.5° | 120.1° |
| C6 | C7 | C8 | H7 | 120.5° | 120.0° |
| C6 | C7 | C8 | C9 | 139.3° | 178.2° |
| C6 | C7 | C8 | O1 | 102.2° | 66.4° |
| C7 | C6 | N1 | H5 | 5.6° | 0.1° |
| C6 | C7 | H6 | H7 | 118.5° | 120.0° |
| C6 | C7 | C8 | H8 | 17.3° | 55.8° |
| C8 | C7 | C6 | O | 42.0° | 0.1° |
| C7 | C8 | C9 | O3 | 81.9° | 98.5° |
| C7 | C8 | C9 | O1 | 121.9° | 118.8° |
| C7 | C8 | C9 | H8 | 122.0° | 122.3° |
| C7 | C8 | C9 | C10 | 159.8° | 142.8° |
| C7 | C8 | O1 | H8 | 118.9° | 122.2° |
| C7 | C8 | O1 | C11 | 150.5° | 159.4° |
| C8 | C7 | H6 | H7 | 118.5° | 119.9° |
| C7 | C8 | C9 | H12 | 42.7° | 24.0° |
| O | C6 | N1 | H5 | 174.7° | 180.0° |
| O | C6 | C7 | H6 | 162.5° | 119.9° |
| O | C6 | C7 | H7 | 78.5° | 120.1° |
| O3 | C9 | C8 | C10 | 118.4° | 118.7° |
| O3 | C9 | C8 | H12 | 124.5° | 122.5° |
| O3 | C9 | C10 | H12 | 124.5° | 122.6° |
| O3 | C9 | C8 | O1 | 156.3° | 142.7° |
| O3 | C9 | C10 | C11 | 154.7° | 118.7° |
| O3 | C9 | C10 | O2 | 35.6° | 0.0° |
| O3 | C9 | C8 | H8 | 40.1° | 23.8° |
| O3 | C9 | C10 | H13 | 88.4° | 122.7° |
| C8 | C9 | C10 | H12 | 117.2° | 118.7° |
| C9 | C8 | O1 | H8 | 115.4° | 118.9° |
| C9 | C8 | O1 | C11 | 24.8° | 40.5° |
| C8 | C9 | C10 | C11 | 36.4° | 0.0° |
| C8 | C9 | C10 | O2 | 82.7° | 118.6° |
| C8 | C9 | O3 | H1 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 18.9° | 58.1° |
| C9 | C8 | C7 | H7 | 100.2° | 61.8° |
| C8 | C9 | C10 | H13 | 153.3° | 118.6° |
| C10 | C9 | C8 | O1 | 37.9° | 24.0° |
| C9 | C10 | C11 | C12 | 98.6° | 142.9° |
| C9 | C10 | C11 | O1 | 22.5° | 24.0° |
| C9 | C10 | C11 | O2 | 119.3° | 118.6° |
| C9 | C10 | C11 | H13 | 116.8° | 118.7° |
| C9 | C10 | O2 | H13 | 123.1° | 122.7° |
| C10 | C9 | O3 | H1 | 67.4° | 65.3° |
| C10 | C9 | C8 | H8 | 78.3° | 94.9° |
| C9 | C10 | C11 | H14 | 140.1° | 94.9° |
| C9 | C10 | O2 | H20 | 180.0° | 61.4° |
| C8 | O1 | C11 | C12 | 125.8° | 159.4° |
| C8 | O1 | C11 | C10 | 1.3° | 40.6° |
| O1 | C8 | C7 | H6 | 137.3° | 173.5° |
| O1 | C8 | C7 | H7 | 18.3° | 53.6° |
| O1 | C8 | C9 | H12 | 79.2° | 94.8° |
| C8 | O1 | C11 | H14 | 115.6° | 78.3° |
| N | C3 | C4 | C | 1.1° | 0.0° |
| C3 | N | C2 | C1 | 0.4° | 0.0° |
| N | C3 | C4 | H2 | 178.9° | 179.7° |
| N | C3 | C5 | H3 | 154.3° | 155.0° |
| N | C3 | C5 | H4 | 87.1° | 35.0° |
| C3 | N | C2 | H17 | 179.7° | 180.0° |
| C4 | C3 | N | C2 | 1.1° | 0.0° |
| C3 | C4 | C | H2 | 180.0° | 179.7° |
| C3 | C4 | C | C1 | 0.4° | 0.1° |
| C4 | C3 | C5 | H3 | 27.8° | 25.0° |
| C4 | C3 | C5 | H4 | 90.8° | 145.0° |
| C3 | C4 | C | H19 | 179.7° | 179.7° |
| N2 | C12 | C11 | H15 | 119.9° | 120.0° |
| N2 | C12 | C11 | H16 | 119.9° | 120.0° |
| N2 | C12 | C11 | O1 | 56.4° | 69.6° |
| N2 | C12 | C11 | C10 | 175.8° | 175.0° |
| C12 | N2 | H9 | H10 | 120.0° | 123.9° |
| N2 | C12 | C11 | H14 | 62.8° | 52.8° |
| N2 | C12 | H15 | H16 | 120.4° | 120.0° |
| C12 | C11 | O1 | C10 | 124.6° | 118.8° |
| C12 | C11 | O1 | H14 | 118.5° | 122.3° |
| C12 | C11 | C10 | H14 | 121.3° | 122.2° |
| C12 | C11 | C10 | O2 | 142.1° | 98.4° |
| C11 | C12 | N2 | H9 | 180.0° | 56.1° |
| C11 | C12 | N2 | H10 | 60.0° | 180.0° |
| C12 | C11 | C10 | H13 | 18.2° | 24.3° |
| C11 | C12 | H15 | H16 | 120.4° | 120.0° |
| N | C2 | C1 | H17 | 180.0° | 180.0° |
| N | C2 | C1 | C | 0.3° | 0.0° |
| N | C2 | C1 | H18 | 179.7° | 179.9° |
| O1 | C11 | C10 | H14 | 117.6° | 118.9° |
| O1 | C11 | C10 | O2 | 96.8° | 142.7° |
| C11 | O1 | C8 | H8 | 90.7° | 78.4° |
| O1 | C11 | C10 | H13 | 139.3° | 94.7° |
| O1 | C11 | C12 | H15 | 63.5° | 50.4° |
| O1 | C11 | C12 | H16 | 176.3° | 170.4° |
| C11 | C10 | O2 | H13 | 123.0° | 122.7° |
| C11 | C10 | C9 | H12 | 80.7° | 118.7° |
| C10 | C11 | C12 | H15 | 55.9° | 65.0° |
| C10 | C11 | C12 | H16 | 64.4° | 55.0° |
| C11 | C10 | O2 | H20 | 66.1° | 176.1° |
| O2 | C10 | C9 | H12 | 160.1° | 122.7° |
| O2 | C10 | C11 | H14 | 20.8° | 23.8° |
| C4 | C | C1 | C2 | 0.3° | 0.1° |
| C4 | C | C1 | H19 | 180.0° | 179.8° |
| C4 | C | C1 | H18 | 179.7° | 180.0° |
| C2 | C1 | C | H18 | 180.0° | 179.9° |
| C2 | C1 | C | H19 | 179.7° | 179.7° |
| C1 | C | C4 | H2 | 179.6° | 179.7° |
| C | C1 | C2 | H17 | 179.7° | 180.0° |
| H1 | O3 | C9 | H12 | 56.3° | 57.4° |
| H2 | C4 | C | H19 | 0.3° | 0.1° |
| H3 | C5 | N1 | H5 | 122.5° | 120.0° |
| H4 | C5 | N1 | H5 | 3.9° | 119.9° |
| H6 | C7 | C8 | H8 | 103.2° | 64.3° |
| H7 | C7 | C8 | H8 | 137.8° | 175.8° |
| H8 | C8 | C9 | H12 | 164.6° | 146.3° |
| H9 | N2 | C12 | H15 | 60.1° | 176.1° |
| H9 | N2 | C12 | H16 | 60.1° | 63.9° |
| H10 | N2 | C12 | H15 | 59.9° | 60.1° |
| H10 | N2 | C12 | H16 | 179.9° | 59.9° |
| H12 | C9 | C10 | H13 | 36.1° | 0.0° |
| H13 | C10 | C11 | H14 | 103.1° | 146.5° |
| H13 | C10 | O2 | H20 | 56.9° | 61.3° |
| H14 | C11 | C12 | H15 | 177.3° | 172.8° |
| H14 | C11 | C12 | H16 | 57.0° | 67.2° |
| H17 | C2 | C1 | H18 | 0.3° | 0.1° |
| H18 | C1 | C | H19 | 0.3° | 0.2° |
