A1DSA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| O2 | C6 | sing | 1.36Å | 1.36Å | |
| C8 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.37Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C11 | doub | 1.42Å | 1.42Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.1° | 119.9° |
| C7 | C8 | C3 | 120.2° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 119.9° | 119.9° |
| C7 | C6 | O2 | 120.9° | 120.1° |
| C7 | C6 | C5 | 120.1° | 119.9° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| O2 | C6 | C5 | 119.0° | 120.1° |
| C6 | O2 | H6 | 109.5° | 114.0° |
| C8 | C3 | C2 | 120.8° | 119.9° |
| C8 | C3 | C4 | 118.9° | 120.1° |
| C3 | C8 | H8 | 119.9° | 120.0° |
| C6 | C5 | C4 | 119.8° | 119.9° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C3 | C2 | N1 | 110.2° | 109.5° |
| C3 | C2 | H3 | 109.3° | 109.4° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C5 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.1° |
| C2 | N1 | C1 | 126.5° | 120.0° |
| N1 | C2 | H3 | 109.3° | 109.5° |
| N1 | C2 | H2 | 109.3° | 109.5° |
| C2 | N1 | H1 | 116.8° | 120.0° |
| O1 | C1 | N1 | 124.2° | 120.0° |
| O1 | C1 | C9 | 121.8° | 120.0° |
| N1 | C1 | C9 | 113.8° | 120.0° |
| C1 | N1 | H1 | 116.8° | 120.0° |
| C1 | C9 | N2 | 119.1° | 120.9° |
| C1 | C9 | C14 | 121.7° | 120.9° |
| N2 | C9 | C14 | 119.2° | 118.2° |
| C9 | N2 | C10 | 119.5° | 121.1° |
| C9 | C14 | C13 | 138.0° | 135.3° |
| C9 | C14 | C11 | 114.6° | 118.6° |
| C14 | C13 | C12 | 106.5° | 106.8° |
| C13 | C14 | C11 | 107.5° | 106.2° |
| C14 | C13 | H12 | 126.7° | 126.6° |
| C13 | C12 | N4 | 109.3° | 110.0° |
| C12 | C13 | H12 | 126.7° | 126.5° |
| C13 | C12 | H11 | 125.4° | 125.0° |
| N2 | C10 | N3 | 128.2° | 122.9° |
| N2 | C10 | H9 | 115.9° | 118.5° |
| C14 | C11 | N4 | 106.8° | 107.0° |
| C14 | C11 | N3 | 126.6° | 118.5° |
| C12 | N4 | C11 | 109.9° | 110.0° |
| N4 | C12 | H11 | 125.4° | 125.0° |
| C12 | N4 | H10 | 125.0° | 125.0° |
| C10 | N3 | C11 | 111.9° | 120.8° |
| N3 | C10 | H9 | 115.9° | 118.6° |
| N4 | C11 | N3 | 126.6° | 134.5° |
| C11 | N4 | H10 | 125.1° | 125.0° |
| H3 | C2 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H7 | 180.0° | 179.5° |
| C8 | C7 | C6 | O2 | 179.9° | 179.8° |
| C7 | C8 | C3 | H8 | 180.0° | 179.4° |
| C8 | C7 | C6 | C5 | 0.0° | 0.3° |
| C7 | C8 | C3 | C2 | 179.7° | 179.7° |
| C7 | C8 | C3 | C4 | 0.7° | 0.6° |
| C7 | C6 | O2 | C5 | 179.9° | 179.9° |
| C6 | C7 | C8 | C3 | 0.5° | 0.6° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | C6 | O2 | H6 | 180.0° | 90.0° |
| O2 | C6 | C5 | C4 | 179.8° | 179.9° |
| O2 | C6 | C5 | H5 | 0.2° | 0.1° |
| O2 | C6 | C7 | H7 | 0.1° | 0.3° |
| C8 | C3 | C2 | C4 | 178.9° | 179.7° |
| C8 | C3 | C4 | C5 | 0.5° | 0.3° |
| C8 | C3 | C2 | N1 | 139.1° | 90.3° |
| C8 | C3 | C2 | H3 | 19.0° | 29.7° |
| C8 | C3 | C2 | H2 | 100.7° | 149.7° |
| C8 | C3 | C4 | H4 | 179.6° | 179.7° |
| C3 | C8 | C7 | H7 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C5 | C6 | O2 | H6 | 0.1° | 90.1° |
| C2 | C3 | C4 | C5 | 179.4° | 180.0° |
| C3 | C2 | N1 | H3 | 120.1° | 120.0° |
| C3 | C2 | N1 | H2 | 120.1° | 120.0° |
| C3 | C2 | N1 | C1 | 93.6° | 180.0° |
| C3 | C2 | H3 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | H4 | 0.6° | 0.0° |
| C2 | C3 | C8 | H8 | 0.3° | 0.3° |
| C3 | C2 | N1 | H1 | 86.4° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 39.7° | 90.0° |
| C4 | C3 | C2 | H3 | 159.9° | 150.0° |
| C4 | C3 | C2 | H2 | 80.4° | 30.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C8 | H8 | 179.3° | 180.0° |
| C2 | N1 | C1 | O1 | 1.2° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C9 | 177.8° | 180.0° |
| N1 | C2 | H3 | H2 | 119.6° | 120.0° |
| O1 | C1 | N1 | C9 | 176.7° | 179.9° |
| O1 | C1 | C9 | N2 | 163.3° | 180.0° |
| O1 | C1 | C9 | C14 | 19.1° | 0.1° |
| O1 | C1 | N1 | H1 | 178.8° | 179.9° |
| N1 | C1 | C9 | N2 | 20.0° | 0.1° |
| N1 | C1 | C9 | C14 | 157.6° | 180.0° |
| C1 | N1 | C2 | H3 | 146.3° | 60.0° |
| C1 | N1 | C2 | H2 | 26.6° | 60.0° |
| C1 | C9 | N2 | C14 | 177.7° | 180.0° |
| C1 | C9 | C14 | C13 | 2.8° | 0.0° |
| C1 | C9 | N2 | C10 | 178.4° | 180.0° |
| C1 | C9 | C14 | C11 | 178.3° | 180.0° |
| C9 | C1 | N1 | H1 | 2.2° | 0.0° |
| N2 | C9 | C14 | C13 | 179.6° | 180.0° |
| N2 | C9 | C14 | C11 | 0.7° | 0.0° |
| C9 | N2 | C10 | N3 | 0.4° | 0.0° |
| C9 | N2 | C10 | H9 | 179.6° | 179.9° |
| C9 | C14 | C13 | C11 | 179.0° | 180.0° |
| C9 | C14 | C13 | C12 | 180.0° | 180.0° |
| C14 | C9 | N2 | C10 | 0.7° | 0.0° |
| C9 | C14 | C11 | N4 | 179.6° | 180.0° |
| C9 | C14 | C11 | N3 | 0.4° | 0.0° |
| C9 | C14 | C13 | H12 | 0.0° | 0.3° |
| C14 | C13 | C12 | H12 | 180.0° | 179.7° |
| C14 | C13 | C12 | N4 | 1.2° | 0.0° |
| C13 | C14 | C11 | N4 | 0.3° | 0.0° |
| C13 | C14 | C11 | N3 | 179.7° | 180.0° |
| C14 | C13 | C12 | H11 | 178.8° | 180.0° |
| C12 | C13 | C14 | C11 | 1.0° | 0.0° |
| C13 | C12 | N4 | H11 | 180.0° | 180.0° |
| C13 | C12 | N4 | C11 | 1.1° | 0.0° |
| C13 | C12 | N4 | H10 | 178.9° | 180.0° |
| N2 | C10 | N3 | H9 | 180.0° | 179.9° |
| N2 | C10 | N3 | C11 | 0.1° | 0.1° |
| C14 | C11 | N4 | C12 | 0.4° | 0.0° |
| C14 | C11 | N3 | C10 | 0.1° | 0.1° |
| C14 | C11 | N4 | N3 | 180.0° | 180.0° |
| C11 | C14 | C13 | H12 | 179.0° | 179.7° |
| C14 | C11 | N4 | H10 | 179.5° | 180.0° |
| C12 | N4 | C11 | H10 | 180.0° | 180.0° |
| C12 | N4 | C11 | N3 | 179.5° | 180.0° |
| N4 | C12 | C13 | H12 | 178.7° | 179.7° |
| C10 | N3 | C11 | N4 | 179.9° | 179.9° |
| C11 | N4 | C12 | H11 | 178.9° | 180.0° |
| C11 | N3 | C10 | H9 | 179.9° | 180.0° |
| N3 | C11 | N4 | H10 | 0.5° | 0.0° |
| H12 | C13 | C12 | H11 | 1.3° | 0.3° |
| H11 | C12 | N4 | H10 | 1.1° | 0.0° |
| H3 | C2 | N1 | H1 | 33.7° | 120.0° |
| H2 | C2 | N1 | H1 | 153.5° | 120.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.6° |
