A1DUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.55Å | 1.52Å | |
| C7 | C8 | sing | 1.55Å | 1.55Å | |
| C6 | C5 | sing | 1.54Å | 1.52Å | |
| C11 | C9 | sing | 1.53Å | 1.54Å | |
| C5 | N2 | sing | 1.48Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.57Å | |
| C8 | N2 | sing | 1.48Å | 1.46Å | |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| N2 | C4 | sing | 1.39Å | 1.41Å | |
| C4 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| C12 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.40Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 106.5° | 101.7° |
| C7 | C6 | C5 | 105.2° | 103.0° |
| C7 | C6 | H9 | 110.6° | 110.7° |
| C7 | C6 | H8 | 110.5° | 110.9° |
| C6 | C7 | H11 | 110.2° | 111.0° |
| C6 | C7 | H10 | 110.2° | 111.0° |
| C7 | C8 | C9 | 113.7° | 110.4° |
| C7 | C8 | N2 | 104.7° | 104.8° |
| C8 | C7 | H11 | 110.2° | 111.0° |
| C8 | C7 | H10 | 110.2° | 111.0° |
| C7 | C8 | H12 | 107.1° | 110.4° |
| C6 | C5 | N2 | 104.8° | 107.2° |
| C6 | C5 | H6 | 110.6° | 110.0° |
| C6 | C5 | H7 | 110.6° | 110.0° |
| C5 | C6 | H9 | 110.5° | 110.7° |
| C5 | C6 | H8 | 110.5° | 110.7° |
| C11 | C9 | C8 | 110.2° | 109.4° |
| C11 | C9 | O1 | 106.2° | 109.5° |
| C11 | C9 | C10 | 107.9° | 109.5° |
| C9 | C11 | H18 | 109.5° | 109.5° |
| C9 | C11 | H16 | 109.5° | 109.5° |
| C9 | C11 | H17 | 109.4° | 109.5° |
| C5 | N2 | C8 | 109.1° | 108.5° |
| C5 | N2 | C4 | 117.9° | 111.0° |
| N2 | C5 | H6 | 110.6° | 109.9° |
| N2 | C5 | H7 | 110.6° | 109.8° |
| C9 | C8 | N2 | 116.0° | 110.4° |
| C8 | C9 | O1 | 108.5° | 109.5° |
| C8 | C9 | C10 | 116.0° | 109.5° |
| C9 | C8 | H12 | 106.8° | 110.3° |
| C8 | N2 | C4 | 128.8° | 111.0° |
| N2 | C8 | H12 | 108.1° | 110.5° |
| O1 | C9 | C10 | 107.6° | 109.5° |
| C9 | O1 | H19 | 109.5° | 114.0° |
| C9 | C10 | H15 | 109.5° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| N2 | C4 | C3 | 122.6° | 120.5° |
| N2 | C4 | N3 | 117.3° | 120.5° |
| C3 | C4 | N3 | 120.1° | 119.0° |
| C4 | C3 | C2 | 117.3° | 118.3° |
| C4 | C3 | H5 | 121.3° | 120.9° |
| C4 | N3 | C12 | 117.7° | 120.9° |
| C3 | C2 | N4 | 121.2° | 119.0° |
| C3 | C2 | N1 | 119.4° | 120.4° |
| C2 | C3 | H5 | 121.3° | 120.9° |
| N3 | C12 | N4 | 126.5° | 121.9° |
| N3 | C12 | H20 | 116.8° | 119.0° |
| C1 | N1 | C2 | 119.5° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C1 | N1 | H4 | 106.9° | 120.1° |
| C12 | N4 | C2 | 117.2° | 120.9° |
| N4 | C12 | H20 | 116.8° | 119.0° |
| N4 | C2 | N1 | 119.4° | 120.5° |
| C2 | N1 | H4 | 106.9° | 119.9° |
| H18 | C11 | H16 | 109.4° | 109.5° |
| H18 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H15 | C10 | H14 | 109.4° | 109.4° |
| H15 | C10 | H13 | 109.4° | 109.4° |
| H14 | C10 | H13 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.9° |
| H9 | C6 | H8 | 109.5° | 110.6° |
| H11 | C7 | H10 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H11 | 119.6° | 118.1° |
| C6 | C7 | C8 | H10 | 119.5° | 118.1° |
| C7 | C6 | C5 | H9 | 119.3° | 118.4° |
| C7 | C6 | C5 | H8 | 119.3° | 118.6° |
| C7 | C6 | C5 | N2 | 26.1° | 22.3° |
| C6 | C7 | C8 | C9 | 119.9° | 155.9° |
| C6 | C7 | C8 | N2 | 7.7° | 37.1° |
| C7 | C6 | C5 | H6 | 93.1° | 97.1° |
| C7 | C6 | C5 | H7 | 145.4° | 141.7° |
| C7 | C6 | H9 | H8 | 122.0° | 123.3° |
| C6 | C7 | H11 | H10 | 121.4° | 123.9° |
| C6 | C7 | C8 | H12 | 122.3° | 81.9° |
| C8 | C7 | C6 | C5 | 11.1° | 35.7° |
| C7 | C8 | C9 | C11 | 30.2° | 178.6° |
| C7 | C8 | N2 | C5 | 25.2° | 24.1° |
| C7 | C8 | C9 | N2 | 121.5° | 115.4° |
| C7 | C8 | C9 | H12 | 117.9° | 122.3° |
| C7 | C8 | N2 | H12 | 113.9° | 118.9° |
| C7 | C8 | C9 | O1 | 85.7° | 61.4° |
| C7 | C8 | C9 | C10 | 153.1° | 58.6° |
| C7 | C8 | N2 | C4 | 178.8° | 98.2° |
| C8 | C7 | C6 | H9 | 130.4° | 82.7° |
| C8 | C7 | C6 | H8 | 108.2° | 154.1° |
| C8 | C7 | H11 | H10 | 121.4° | 123.9° |
| C6 | C5 | N2 | H6 | 119.2° | 119.5° |
| C6 | C5 | N2 | H7 | 119.3° | 119.6° |
| C6 | C5 | N2 | C8 | 32.5° | 1.0° |
| C6 | C5 | N2 | C4 | 168.4° | 121.3° |
| C6 | C5 | H6 | H7 | 122.1° | 121.2° |
| C5 | C6 | H9 | H8 | 122.0° | 123.1° |
| C5 | C6 | C7 | H11 | 130.6° | 153.8° |
| C5 | C6 | C7 | H10 | 108.4° | 82.4° |
| C11 | C9 | C8 | O1 | 115.9° | 120.0° |
| C11 | C9 | C8 | C10 | 122.9° | 120.0° |
| C11 | C9 | C8 | N2 | 151.7° | 66.1° |
| C11 | C9 | O1 | C10 | 115.3° | 120.0° |
| C9 | C11 | H18 | H16 | 120.0° | 120.0° |
| C9 | C11 | H18 | H17 | 120.0° | 120.0° |
| C9 | C11 | H16 | H17 | 120.0° | 120.0° |
| C11 | C9 | C10 | H15 | 180.0° | 59.9° |
| C11 | C9 | C10 | H14 | 60.0° | 179.9° |
| C11 | C9 | C10 | H13 | 60.0° | 60.0° |
| C11 | C9 | C8 | H12 | 87.7° | 56.3° |
| C11 | C9 | O1 | H19 | 180.0° | 68.5° |
| C5 | N2 | C8 | C9 | 101.1° | 142.9° |
| C5 | N2 | C8 | C4 | 156.1° | 122.2° |
| C5 | N2 | C4 | C3 | 49.0° | 130.9° |
| C5 | N2 | C4 | N3 | 130.3° | 48.3° |
| N2 | C5 | H6 | H7 | 122.2° | 121.0° |
| N2 | C5 | C6 | H9 | 145.4° | 96.1° |
| N2 | C5 | C6 | H8 | 93.2° | 140.9° |
| C5 | N2 | C8 | H12 | 139.1° | 94.8° |
| C9 | C8 | N2 | H12 | 119.9° | 122.3° |
| C8 | C9 | O1 | C10 | 126.2° | 120.0° |
| C9 | C8 | N2 | C4 | 55.0° | 20.7° |
| C8 | C9 | C11 | H18 | 180.0° | 60.0° |
| C8 | C9 | C11 | H16 | 60.0° | 180.0° |
| C8 | C9 | C11 | H17 | 60.0° | 60.0° |
| C8 | C9 | C10 | H15 | 55.9° | 60.0° |
| C8 | C9 | C10 | H14 | 64.1° | 60.0° |
| C8 | C9 | C10 | H13 | 175.9° | 180.0° |
| C9 | C8 | C7 | H11 | 120.5° | 86.0° |
| C9 | C8 | C7 | H10 | 0.4° | 37.8° |
| C8 | C9 | O1 | H19 | 61.6° | 171.6° |
| N2 | C8 | C9 | O1 | 35.8° | 53.9° |
| N2 | C8 | C9 | C10 | 85.3° | 173.9° |
| C8 | N2 | C4 | C3 | 156.7° | 108.3° |
| C8 | N2 | C4 | N3 | 24.0° | 72.5° |
| C8 | N2 | C5 | H6 | 86.7° | 120.4° |
| C8 | N2 | C5 | H7 | 151.8° | 118.6° |
| N2 | C8 | C7 | H11 | 111.8° | 155.2° |
| N2 | C8 | C7 | H10 | 127.2° | 81.0° |
| O1 | C9 | C11 | H18 | 62.7° | 179.9° |
| O1 | C9 | C11 | H16 | 177.4° | 60.0° |
| O1 | C9 | C11 | H17 | 57.4° | 59.9° |
| O1 | C9 | C10 | H15 | 65.8° | 180.0° |
| O1 | C9 | C10 | H14 | 174.2° | 60.0° |
| O1 | C9 | C10 | H13 | 54.2° | 60.1° |
| O1 | C9 | C8 | H12 | 156.4° | 176.3° |
| C10 | C9 | C11 | H18 | 52.4° | 60.0° |
| C10 | C9 | C11 | H16 | 67.5° | 60.0° |
| C10 | C9 | C11 | H17 | 172.4° | 180.0° |
| C9 | C10 | H15 | H14 | 120.0° | 120.0° |
| C9 | C10 | H15 | H13 | 120.0° | 120.0° |
| C9 | C10 | H14 | H13 | 120.0° | 120.1° |
| C10 | C9 | C8 | H12 | 35.2° | 63.7° |
| C10 | C9 | O1 | H19 | 64.7° | 51.6° |
| N2 | C4 | C3 | N3 | 179.3° | 179.2° |
| N2 | C4 | C3 | C2 | 179.5° | 180.0° |
| N2 | C4 | N3 | C12 | 179.5° | 179.7° |
| N2 | C4 | C3 | H5 | 0.5° | 0.6° |
| C4 | N2 | C5 | H6 | 72.3° | 1.8° |
| C4 | N2 | C5 | H7 | 49.2° | 119.2° |
| C4 | N2 | C8 | H12 | 64.9° | 143.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.4° |
| C3 | C4 | N3 | C12 | 0.2° | 0.5° |
| C4 | C3 | C2 | N4 | 0.0° | 0.6° |
| C4 | C3 | C2 | N1 | 179.8° | 179.4° |
| N3 | C4 | C3 | C2 | 0.2° | 0.8° |
| C4 | N3 | C12 | N4 | 0.1° | 0.0° |
| C4 | N3 | C12 | H20 | 179.8° | 179.7° |
| N3 | C4 | C3 | H5 | 179.7° | 179.8° |
| C3 | C2 | N1 | C1 | 3.0° | 0.0° |
| C3 | C2 | N4 | C12 | 0.3° | 0.0° |
| C3 | C2 | N4 | N1 | 179.8° | 180.0° |
| C3 | C2 | N1 | H4 | 118.4° | 180.0° |
| N3 | C12 | N4 | H20 | 180.0° | 179.7° |
| N3 | C12 | N4 | C2 | 0.4° | 0.3° |
| C1 | N1 | C2 | N4 | 176.8° | 180.0° |
| C1 | N1 | C2 | H4 | 121.4° | 180.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.1° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C12 | N4 | C2 | N1 | 179.8° | 180.0° |
| C2 | N4 | C12 | H20 | 179.6° | 180.0° |
| N4 | C2 | C3 | H5 | 180.0° | 179.9° |
| N4 | C2 | N1 | H4 | 61.8° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | C3 | H5 | 0.2° | 0.1° |
| H18 | C11 | H16 | H17 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | H4 | 58.6° | 120.0° |
| H2 | C1 | N1 | H4 | 61.4° | 120.0° |
| H3 | C1 | N1 | H4 | 178.6° | 0.0° |
| H15 | C10 | H14 | H13 | 119.9° | 119.9° |
| H6 | C5 | C6 | H9 | 26.2° | 144.5° |
| H6 | C5 | C6 | H8 | 147.6° | 21.5° |
| H7 | C5 | C6 | H9 | 95.3° | 23.3° |
| H7 | C5 | C6 | H8 | 26.1° | 99.7° |
| H9 | C6 | C7 | H11 | 110.1° | 35.4° |
| H9 | C6 | C7 | H10 | 10.9° | 159.2° |
| H8 | C6 | C7 | H11 | 11.3° | 87.8° |
| H8 | C6 | C7 | H10 | 132.2° | 36.0° |
| H11 | C7 | C8 | H12 | 2.8° | 36.2° |
| H10 | C7 | C8 | H12 | 118.2° | 160.0° |
