A1H47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N3 | sing | 1.40Å | 1.40Å | |
| N3 | C16 | sing | 1.39Å | 1.40Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| 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 | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 121.7° | 120.0° |
| O1 | C1 | C11 | 120.4° | 120.0° |
| C1 | N1 | C2 | 120.3° | 120.0° |
| N1 | C1 | C11 | 117.7° | 120.0° |
| C1 | N1 | H1 | 119.8° | 120.0° |
| N1 | C2 | C3 | 115.4° | 109.5° |
| N1 | C2 | H2 | 108.0° | 109.4° |
| N1 | C2 | H3 | 108.0° | 109.4° |
| C2 | N1 | H1 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.4° | 119.8° |
| C2 | C3 | C10 | 119.6° | 119.7° |
| C3 | C2 | H2 | 107.9° | 109.5° |
| C3 | C2 | H3 | 108.0° | 109.5° |
| C3 | C4 | C5 | 122.0° | 120.7° |
| C4 | C3 | C10 | 120.0° | 120.5° |
| C3 | C4 | H4 | 119.0° | 119.7° |
| C4 | C5 | C6 | 117.7° | 119.7° |
| C5 | C4 | H4 | 119.0° | 119.6° |
| C4 | C5 | H5 | 121.1° | 120.1° |
| C5 | C6 | N2 | 130.8° | 133.6° |
| C5 | C6 | C9 | 121.9° | 119.3° |
| C6 | C5 | H5 | 121.2° | 120.1° |
| C6 | N2 | C7 | 108.9° | 109.9° |
| N2 | C6 | C9 | 107.3° | 107.1° |
| C6 | N2 | H6 | 125.5° | 125.0° |
| N2 | C7 | C8 | 110.1° | 110.0° |
| N2 | C7 | H7 | 124.9° | 125.0° |
| C7 | N2 | H6 | 125.6° | 125.1° |
| C7 | C8 | C9 | 106.7° | 107.0° |
| C8 | C7 | H7 | 124.9° | 125.0° |
| C7 | C8 | H8 | 126.6° | 126.5° |
| C8 | C9 | C10 | 134.2° | 134.0° |
| C8 | C9 | C6 | 106.9° | 106.0° |
| C9 | C8 | H8 | 126.7° | 126.5° |
| C9 | C10 | C3 | 119.4° | 119.7° |
| C10 | C9 | C6 | 118.9° | 119.9° |
| C9 | C10 | H9 | 120.3° | 120.1° |
| C1 | C11 | C12 | 119.4° | 120.1° |
| C1 | C11 | C21 | 121.0° | 120.1° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C12 | C11 | C21 | 119.5° | 119.8° |
| C11 | C12 | H10 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.3° |
| C13 | C12 | H10 | 119.8° | 120.0° |
| C12 | C13 | H11 | 119.9° | 119.8° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C14 | C13 | H11 | 119.8° | 119.9° |
| C13 | C14 | H12 | 120.0° | 119.9° |
| C14 | C15 | N3 | 121.4° | 120.0° |
| C14 | C15 | C21 | 119.6° | 119.9° |
| C15 | C14 | H12 | 120.0° | 119.9° |
| C15 | N3 | C16 | 126.7° | 120.0° |
| N3 | C15 | C21 | 118.9° | 120.1° |
| C15 | N3 | H13 | 116.7° | 120.0° |
| N3 | C16 | C17 | 122.0° | 120.9° |
| N3 | C16 | C20 | 120.8° | 120.9° |
| C16 | N3 | H13 | 116.6° | 120.0° |
| C16 | C17 | C18 | 119.0° | 119.1° |
| C17 | C16 | C20 | 117.2° | 118.2° |
| C16 | C17 | H14 | 120.5° | 120.4° |
| C17 | C18 | N4 | 124.3° | 120.8° |
| C18 | C17 | H14 | 120.5° | 120.4° |
| C17 | C18 | H15 | 117.8° | 119.6° |
| C18 | N4 | C19 | 116.1° | 122.0° |
| N4 | C18 | H15 | 117.9° | 119.6° |
| N4 | C19 | C20 | 124.2° | 120.8° |
| N4 | C19 | H16 | 117.9° | 119.6° |
| C19 | C20 | C16 | 119.1° | 119.1° |
| C20 | C19 | H16 | 117.9° | 119.6° |
| C19 | C20 | H17 | 120.5° | 120.4° |
| C15 | C21 | C11 | 120.2° | 119.8° |
| C15 | C21 | H18 | 119.9° | 120.1° |
| C3 | C10 | H9 | 120.3° | 120.1° |
| C11 | C21 | H18 | 119.9° | 120.1° |
| C16 | C20 | H17 | 120.4° | 120.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C11 | 174.1° | 180.0° |
| O1 | C1 | N1 | C2 | 16.5° | 0.0° |
| O1 | C1 | C11 | C12 | 56.1° | 180.0° |
| O1 | C1 | C11 | C21 | 120.6° | 0.5° |
| O1 | C1 | N1 | H1 | 163.5° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 179.3° | 180.0° |
| N1 | C1 | C11 | C12 | 118.0° | 0.0° |
| N1 | C1 | C11 | C21 | 65.3° | 179.5° |
| C1 | N1 | C2 | H2 | 58.5° | 59.9° |
| C1 | N1 | C2 | H3 | 59.8° | 60.0° |
| N1 | C2 | C3 | H2 | 120.9° | 120.0° |
| N1 | C2 | C3 | H3 | 120.9° | 120.0° |
| N1 | C2 | C3 | C4 | 61.1° | 90.0° |
| C2 | N1 | C1 | C11 | 157.6° | 180.0° |
| N1 | C2 | C3 | C10 | 121.2° | 90.0° |
| N1 | C2 | H2 | H3 | 117.3° | 119.9° |
| C2 | C3 | C4 | C10 | 177.7° | 180.0° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C2 | C3 | C10 | C9 | 179.0° | 179.7° |
| C2 | C3 | C10 | H9 | 1.0° | 0.1° |
| C3 | C2 | H2 | H3 | 117.3° | 120.0° |
| C2 | C3 | C4 | H4 | 1.0° | 0.1° |
| C3 | C2 | N1 | H1 | 0.7° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | C3 | C10 | C9 | 1.3° | 0.3° |
| C4 | C3 | C10 | H9 | 178.7° | 179.9° |
| C4 | C3 | C2 | H2 | 59.7° | 150.0° |
| C4 | C3 | C2 | H3 | 178.0° | 30.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C10 | 1.3° | 0.0° |
| C4 | C5 | C6 | C9 | 0.0° | 0.3° |
| C5 | C6 | N2 | C9 | 180.0° | 179.7° |
| C5 | C6 | N2 | C7 | 179.8° | 180.0° |
| C5 | C6 | C9 | C8 | 179.9° | 180.0° |
| C5 | C6 | C9 | C10 | 0.1° | 0.6° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C5 | C6 | N2 | H6 | 0.2° | 0.0° |
| C6 | N2 | C7 | H6 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 0.2° | 0.2° |
| N2 | C6 | C9 | C8 | 0.1° | 0.2° |
| N2 | C6 | C9 | C10 | 179.9° | 179.6° |
| N2 | C6 | C5 | H5 | 0.0° | 0.0° |
| C6 | N2 | C7 | H7 | 179.7° | 179.9° |
| N2 | C7 | C8 | H7 | 180.0° | 180.0° |
| N2 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | N2 | C6 | C9 | 0.2° | 0.2° |
| N2 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.8° | 179.4° |
| C7 | C8 | C9 | C6 | 0.1° | 0.1° |
| C8 | C7 | N2 | H6 | 179.7° | 179.9° |
| C8 | C9 | C10 | C6 | 179.8° | 179.2° |
| C8 | C9 | C10 | C3 | 179.5° | 179.8° |
| C8 | C9 | C10 | H9 | 0.5° | 0.6° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C9 | C10 | C3 | H9 | 180.0° | 179.6° |
| C10 | C9 | C8 | H8 | 0.2° | 0.6° |
| C1 | C11 | C12 | C21 | 176.8° | 179.4° |
| C1 | C11 | C12 | C13 | 179.0° | 180.0° |
| C1 | C11 | C21 | C15 | 179.5° | 180.0° |
| C1 | C11 | C12 | H10 | 1.0° | 0.4° |
| C1 | C11 | C21 | H18 | 0.5° | 0.2° |
| C11 | C1 | N1 | H1 | 22.4° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 1.5° | 0.3° |
| C12 | C11 | C21 | C15 | 2.8° | 0.5° |
| C11 | C12 | C13 | H11 | 178.5° | 179.7° |
| C12 | C11 | C21 | H18 | 177.2° | 179.7° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.0° |
| C13 | C12 | C11 | C21 | 2.2° | 0.6° |
| C12 | C13 | C14 | H12 | 178.6° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | N3 | 179.0° | 180.0° |
| C13 | C14 | C15 | C21 | 2.0° | 0.0° |
| C14 | C13 | C12 | H10 | 178.4° | 180.0° |
| C14 | C15 | N3 | C21 | 177.0° | 180.0° |
| C14 | C15 | N3 | C16 | 61.6° | 149.6° |
| C14 | C15 | C21 | C11 | 2.7° | 0.3° |
| C15 | C14 | C13 | H11 | 178.6° | 180.0° |
| C14 | C15 | C21 | H18 | 177.3° | 180.0° |
| C14 | C15 | N3 | H13 | 118.4° | 30.3° |
| C15 | N3 | C16 | H13 | 180.0° | 180.0° |
| C15 | N3 | C16 | C17 | 168.6° | 150.6° |
| N3 | C15 | C21 | C11 | 179.8° | 179.8° |
| C15 | N3 | C16 | C20 | 13.6° | 29.6° |
| N3 | C15 | C14 | H12 | 1.0° | 0.0° |
| N3 | C15 | C21 | H18 | 0.2° | 0.0° |
| N3 | C16 | C17 | C20 | 177.9° | 179.8° |
| N3 | C16 | C17 | C18 | 179.1° | 179.8° |
| N3 | C16 | C20 | C19 | 179.1° | 179.7° |
| C16 | N3 | C15 | C21 | 115.4° | 30.4° |
| N3 | C16 | C17 | H14 | 0.9° | 0.3° |
| N3 | C16 | C20 | H17 | 0.9° | 0.1° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | N4 | 0.6° | 0.0° |
| C17 | C16 | C20 | C19 | 1.1° | 0.1° |
| C16 | C17 | C18 | H15 | 179.4° | 180.0° |
| C17 | C16 | C20 | H17 | 178.9° | 180.0° |
| C17 | C16 | N3 | H13 | 11.4° | 29.4° |
| C17 | C18 | N4 | H15 | 180.0° | 180.0° |
| C17 | C18 | N4 | C19 | 0.1° | 0.0° |
| C18 | C17 | C16 | C20 | 1.2° | 0.1° |
| C18 | N4 | C19 | C20 | 0.1° | 0.0° |
| N4 | C18 | C17 | H14 | 179.4° | 180.0° |
| C18 | N4 | C19 | H16 | 179.9° | 180.0° |
| N4 | C19 | C20 | H16 | 180.0° | 180.0° |
| N4 | C19 | C20 | C16 | 0.5° | 0.1° |
| C19 | N4 | C18 | H15 | 180.0° | 180.0° |
| N4 | C19 | C20 | H17 | 179.5° | 179.9° |
| C19 | C20 | C16 | H17 | 180.0° | 179.9° |
| C15 | C21 | C11 | H18 | 180.0° | 179.8° |
| C21 | C15 | C14 | H12 | 178.0° | 180.0° |
| C21 | C15 | N3 | H13 | 64.6° | 149.6° |
| C3 | C10 | C9 | C6 | 0.7° | 0.6° |
| C10 | C3 | C2 | H2 | 118.0° | 30.0° |
| C10 | C3 | C2 | H3 | 0.3° | 150.0° |
| C10 | C3 | C4 | H4 | 178.7° | 180.0° |
| C21 | C11 | C12 | H10 | 177.8° | 179.8° |
| C6 | C9 | C10 | H9 | 179.3° | 179.8° |
| C9 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C9 | C8 | H8 | 179.9° | 179.9° |
| C9 | C6 | N2 | H6 | 179.8° | 179.8° |
| C20 | C16 | C17 | H14 | 178.8° | 179.9° |
| C16 | C20 | C19 | H16 | 179.5° | 180.0° |
| C20 | C16 | N3 | H13 | 166.4° | 150.4° |
| H10 | C12 | C13 | H11 | 1.6° | 0.1° |
| H11 | C13 | C14 | H12 | 1.4° | 0.0° |
| H14 | C17 | C18 | H15 | 0.6° | 0.0° |
| H16 | C19 | C20 | H17 | 0.5° | 0.1° |
| H2 | C2 | N1 | H1 | 121.5° | 120.0° |
| H3 | C2 | N1 | H1 | 120.2° | 120.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H7 | C7 | N2 | H6 | 0.3° | 0.1° |
