A1ASD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1E | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C1E | C1D | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C1A | sing | 1.39Å | 1.39Å | Aromatic |
| C1D | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C1A | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C1A | C1C | sing | 1.51Å | 1.50Å | |
| C8 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N2 | sing | 1.40Å | 1.42Å | |
| C1C | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C1B | sing | 1.53Å | 1.54Å | |
| N2 | C1B | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.35Å | 1.36Å | |
| C13 | O1 | sing | 1.43Å | 1.43Å | |
| O3 | C7 | sing | 1.43Å | 1.43Å | |
| O3 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.47Å | 1.50Å | |
| C6 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.35Å | |
| C4 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | O5 | doub | 1.22Å | 1.22Å | |
| C2 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | O6 | sing | 1.35Å | 1.37Å | |
| C18 | C14 | sing | 1.42Å | 1.45Å | |
| O6 | C15 | sing | 1.34Å | 1.39Å | |
| C14 | C12 | sing | 1.51Å | 1.51Å | |
| C14 | C17 | doub | 1.36Å | 1.35Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C15 | C17 | sing | 1.41Å | 1.43Å | |
| C15 | O4 | doub | 1.22Å | 1.21Å | |
| C11 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13C | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C1B | H1BB | sing | 1.09Å | 1.10Å | |
| C1B | H1BA | sing | 1.09Å | 1.10Å | |
| C1C | H1CA | sing | 1.09Å | 1.10Å | |
| C1C | H1CB | sing | 1.09Å | 1.10Å | |
| C1D | H1D | sing | 1.08Å | 1.08Å | |
| C1E | H1E | sing | 1.08Å | 1.08Å | |
| C7 | H7C | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C1E | C1D | 120.5° | 120.2° |
| C1E | C19 | C1A | 119.9° | 120.3° |
| C1E | C19 | H19 | 120.1° | 119.9° |
| C19 | C1E | H1E | 119.7° | 119.9° |
| C1E | C1D | C8 | 120.3° | 119.9° |
| C1E | C1D | H1D | 119.8° | 120.0° |
| C1D | C1E | H1E | 119.8° | 119.9° |
| C19 | C1A | C16 | 118.9° | 119.6° |
| C19 | C1A | C1C | 123.8° | 119.0° |
| C1A | C19 | H19 | 120.1° | 119.8° |
| C1D | C8 | C16 | 118.2° | 120.1° |
| C8 | C1D | H1D | 119.8° | 120.1° |
| C1D | C8 | H8 | 120.9° | 120.0° |
| C16 | C1A | C1C | 117.3° | 121.5° |
| C1A | C16 | C8 | 122.3° | 120.0° |
| C1A | C16 | N2 | 116.1° | 120.8° |
| C1A | C1C | C3 | 107.4° | 110.6° |
| C1A | C1C | H1CA | 110.0° | 109.3° |
| C1A | C1C | H1CB | 110.0° | 109.3° |
| C8 | C16 | N2 | 121.5° | 119.2° |
| C16 | C8 | H8 | 120.9° | 119.9° |
| C16 | N2 | C1B | 114.8° | 118.9° |
| C16 | N2 | C9 | 127.9° | 120.5° |
| C1C | C3 | C1B | 113.3° | 108.8° |
| C1C | C3 | H3A | 108.5° | 109.5° |
| C1C | C3 | H3B | 108.5° | 109.7° |
| C3 | C1C | H1CA | 110.0° | 109.3° |
| C3 | C1C | H1CB | 110.0° | 109.3° |
| C3 | C1B | N2 | 111.5° | 107.8° |
| C1B | C3 | H3A | 108.5° | 109.6° |
| C1B | C3 | H3B | 108.5° | 109.6° |
| C3 | C1B | H1BB | 108.9° | 109.8° |
| C3 | C1B | H1BA | 109.0° | 109.8° |
| C1B | N2 | C9 | 117.2° | 120.6° |
| N2 | C1B | H1BB | 108.9° | 109.8° |
| N2 | C1B | H1BA | 108.9° | 109.8° |
| N2 | C9 | C6 | 122.5° | 120.0° |
| N2 | C9 | O5 | 120.5° | 120.0° |
| C13 | O1 | C4 | 118.3° | 117.0° |
| O1 | C13 | H13A | 109.5° | 109.5° |
| O1 | C13 | H13C | 109.4° | 109.5° |
| O1 | C13 | H13B | 109.5° | 109.5° |
| C7 | O3 | C10 | 119.6° | 117.0° |
| O3 | C7 | H7C | 109.5° | 109.4° |
| O3 | C7 | H7A | 109.4° | 109.5° |
| O3 | C7 | H7B | 109.5° | 109.5° |
| O3 | C10 | C | 125.8° | 119.8° |
| O3 | C10 | C6 | 114.4° | 119.8° |
| C | C10 | C6 | 119.8° | 120.4° |
| C10 | C | C4 | 120.4° | 120.4° |
| C10 | C | H | 119.8° | 119.8° |
| C10 | C6 | C9 | 124.6° | 120.1° |
| C10 | C6 | C2 | 117.9° | 119.8° |
| C | C4 | O1 | 122.1° | 120.0° |
| C | C4 | C18 | 122.1° | 120.0° |
| C4 | C | H | 119.8° | 119.8° |
| C9 | C6 | C2 | 117.4° | 120.1° |
| C6 | C9 | O5 | 116.9° | 120.0° |
| C6 | C2 | C18 | 125.6° | 119.4° |
| C6 | C2 | O6 | 113.3° | 120.5° |
| O1 | C4 | C18 | 115.8° | 120.0° |
| C4 | C18 | C2 | 114.2° | 120.0° |
| C4 | C18 | C14 | 127.5° | 120.6° |
| C18 | C2 | O6 | 121.1° | 120.1° |
| C2 | C18 | C14 | 118.2° | 119.4° |
| C2 | O6 | C15 | 122.3° | 120.9° |
| C18 | C14 | C12 | 122.3° | 120.6° |
| C18 | C14 | C17 | 118.7° | 118.9° |
| O6 | C15 | C17 | 116.8° | 121.0° |
| O6 | C15 | O4 | 116.7° | 119.5° |
| C12 | C14 | C17 | 118.9° | 120.6° |
| C14 | C12 | C11 | 115.5° | 109.5° |
| C14 | C12 | H12B | 108.0° | 109.5° |
| C14 | C12 | H12A | 107.9° | 109.5° |
| C14 | C17 | C15 | 122.9° | 119.8° |
| C14 | C17 | H17 | 118.6° | 120.1° |
| C12 | C11 | C1 | 111.6° | 109.5° |
| C12 | C11 | H11A | 108.9° | 109.4° |
| C12 | C11 | H11B | 108.9° | 109.4° |
| C11 | C12 | H12B | 107.9° | 109.5° |
| C11 | C12 | H12A | 107.9° | 109.5° |
| C17 | C15 | O4 | 126.5° | 119.5° |
| C15 | C17 | H17 | 118.6° | 120.1° |
| C11 | C1 | H1A | 109.5° | 109.4° |
| C11 | C1 | H1C | 109.5° | 109.5° |
| C11 | C1 | H1B | 109.5° | 109.5° |
| C1 | C11 | H11A | 108.9° | 109.5° |
| C1 | C11 | H11B | 108.9° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H1C | C1 | H1B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.6° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H12B | C12 | H12A | 109.5° | 109.5° |
| H13A | C13 | H13C | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| H13C | C13 | H13B | 109.5° | 109.5° |
| H1BB | C1B | H1BA | 109.5° | 109.8° |
| H1CA | C1C | H1CB | 109.5° | 109.2° |
| H7C | C7 | H7A | 109.5° | 109.5° |
| H7C | C7 | H7B | 109.5° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C1E | C1D | H1E | 180.0° | 179.9° |
| C1E | C19 | C1A | H19 | 180.0° | 179.9° |
| C19 | C1E | C1D | C8 | 0.3° | 0.0° |
| C1E | C19 | C1A | C16 | 0.8° | 0.1° |
| C1E | C19 | C1A | C1C | 178.4° | 179.6° |
| C19 | C1E | C1D | H1D | 179.7° | 179.9° |
| C1D | C1E | C19 | C1A | 1.0° | 0.0° |
| C1E | C1D | C8 | H1D | 180.0° | 179.9° |
| C1E | C1D | C8 | C16 | 0.5° | 0.1° |
| C1D | C1E | C19 | H19 | 179.0° | 179.9° |
| C1E | C1D | C8 | H8 | 179.6° | 180.0° |
| C19 | C1A | C16 | C1C | 177.8° | 179.7° |
| C19 | C1A | C16 | C8 | 0.0° | 0.1° |
| C19 | C1A | C16 | N2 | 177.6° | 179.8° |
| C19 | C1A | C1C | C3 | 129.0° | 159.6° |
| C19 | C1A | C1C | H1CA | 9.3° | 39.3° |
| C19 | C1A | C1C | H1CB | 111.4° | 80.1° |
| C1A | C19 | C1E | H1E | 179.1° | 179.9° |
| C1D | C8 | C16 | C1A | 0.6° | 0.2° |
| C1D | C8 | C16 | H8 | 180.0° | 179.9° |
| C1D | C8 | C16 | N2 | 178.1° | 179.8° |
| C8 | C1D | C1E | H1E | 179.7° | 179.9° |
| C1A | C16 | C8 | N2 | 177.4° | 179.9° |
| C16 | C1A | C1C | C3 | 48.7° | 20.7° |
| C1A | C16 | N2 | C1B | 49.7° | 13.5° |
| C1A | C16 | N2 | C9 | 135.0° | 166.5° |
| C16 | C1A | C19 | H19 | 179.2° | 179.9° |
| C16 | C1A | C1C | H1CA | 168.4° | 141.0° |
| C16 | C1A | C1C | H1CB | 71.0° | 99.6° |
| C1A | C16 | C8 | H8 | 179.4° | 179.9° |
| C1C | C1A | C16 | C8 | 177.8° | 179.6° |
| C1C | C1A | C16 | N2 | 0.2° | 0.5° |
| C1A | C1C | C3 | H1CA | 119.7° | 120.3° |
| C1A | C1C | C3 | H1CB | 119.7° | 120.3° |
| C1A | C1C | C3 | C1B | 50.0° | 51.4° |
| C1A | C1C | C3 | H3A | 70.6° | 68.4° |
| C1A | C1C | C3 | H3B | 170.6° | 171.3° |
| C1C | C1A | C19 | H19 | 1.6° | 0.4° |
| C1A | C1C | H1CA | H1CB | 120.9° | 119.4° |
| C8 | C16 | N2 | C1B | 127.9° | 166.6° |
| C8 | C16 | N2 | C9 | 47.5° | 13.4° |
| C16 | C8 | C1D | H1D | 179.5° | 180.0° |
| C16 | N2 | C1B | C3 | 44.2° | 44.6° |
| C16 | N2 | C1B | C9 | 175.9° | 180.0° |
| C16 | N2 | C9 | C6 | 6.4° | 176.4° |
| C16 | N2 | C9 | O5 | 177.3° | 3.6° |
| C16 | N2 | C1B | H1BB | 76.1° | 75.0° |
| C16 | N2 | C1B | H1BA | 164.5° | 164.3° |
| N2 | C16 | C8 | H8 | 2.0° | 0.2° |
| C1C | C3 | C1B | H3A | 120.6° | 119.8° |
| C1C | C3 | C1B | H3B | 120.6° | 120.0° |
| C1C | C3 | C1B | N2 | 6.5° | 63.2° |
| C1C | C3 | H3A | H3B | 118.2° | 120.4° |
| C1C | C3 | C1B | H1BB | 126.8° | 56.4° |
| C1C | C3 | C1B | H1BA | 113.8° | 177.2° |
| C3 | C1C | H1CA | H1CB | 121.0° | 119.5° |
| C3 | C1B | N2 | H1BB | 120.3° | 119.6° |
| C3 | C1B | N2 | H1BA | 120.3° | 119.6° |
| C3 | C1B | N2 | C9 | 139.9° | 135.4° |
| C1B | C3 | H3A | H3B | 118.2° | 120.2° |
| C3 | C1B | H1BB | H1BA | 119.1° | 120.9° |
| C1B | C3 | C1C | H1CA | 169.7° | 171.7° |
| C1B | C3 | C1C | H1CB | 69.7° | 68.9° |
| C1B | N2 | C9 | C6 | 178.4° | 3.6° |
| C1B | N2 | C9 | O5 | 2.0° | 176.4° |
| N2 | C1B | C3 | H3A | 114.0° | 56.6° |
| N2 | C1B | C3 | H3B | 127.1° | 176.8° |
| N2 | C1B | H1BB | H1BA | 119.1° | 120.8° |
| N2 | C9 | C6 | C10 | 97.7° | 85.1° |
| N2 | C9 | C6 | O5 | 176.5° | 180.0° |
| N2 | C9 | C6 | C2 | 85.7° | 94.9° |
| C9 | N2 | C1B | H1BB | 99.8° | 105.0° |
| C9 | N2 | C1B | H1BA | 19.6° | 15.8° |
| C13 | O1 | C4 | C | 16.8° | 0.5° |
| C13 | O1 | C4 | C18 | 163.3° | 180.0° |
| O1 | C13 | H13A | H13C | 120.0° | 120.0° |
| O1 | C13 | H13A | H13B | 120.0° | 120.1° |
| O1 | C13 | H13C | H13B | 120.0° | 120.1° |
| C7 | O3 | C10 | C | 11.9° | 0.1° |
| C7 | O3 | C10 | C6 | 167.9° | 180.0° |
| O3 | C7 | H7C | H7A | 120.0° | 120.0° |
| O3 | C7 | H7C | H7B | 120.0° | 120.0° |
| O3 | C7 | H7A | H7B | 120.0° | 120.0° |
| O3 | C10 | C | C6 | 179.8° | 179.9° |
| O3 | C10 | C | C4 | 179.4° | 179.8° |
| O3 | C10 | C6 | C9 | 2.2° | 0.1° |
| O3 | C10 | C6 | C2 | 178.8° | 179.9° |
| O3 | C10 | C | H | 0.6° | 0.2° |
| C10 | O3 | C7 | H7C | 180.0° | 60.1° |
| C10 | O3 | C7 | H7A | 60.0° | 59.9° |
| C10 | O3 | C7 | H7B | 60.0° | 180.0° |
| C10 | C | C4 | H | 180.0° | 180.0° |
| C | C10 | C6 | C9 | 177.6° | 180.0° |
| C | C10 | C6 | C2 | 1.0° | 0.1° |
| C10 | C | C4 | O1 | 179.6° | 180.0° |
| C10 | C | C4 | C18 | 0.5° | 0.5° |
| C6 | C10 | C | C4 | 0.4° | 0.3° |
| C10 | C6 | C9 | C2 | 176.7° | 180.0° |
| C10 | C6 | C9 | O5 | 85.8° | 94.9° |
| C10 | C6 | C2 | C18 | 0.8° | 0.1° |
| C10 | C6 | C2 | O6 | 179.0° | 179.7° |
| C6 | C10 | C | H | 179.6° | 179.7° |
| C | C4 | O1 | C18 | 179.9° | 179.5° |
| C | C4 | C18 | C2 | 0.7° | 0.5° |
| C | C4 | C18 | C14 | 180.0° | 179.5° |
| C9 | C6 | C2 | C18 | 177.7° | 180.0° |
| C9 | C6 | C2 | O6 | 2.1° | 0.3° |
| C6 | C2 | C18 | C4 | 0.1° | 0.3° |
| C2 | C6 | C9 | O5 | 90.8° | 85.1° |
| C6 | C2 | C18 | O6 | 179.8° | 179.7° |
| C6 | C2 | C18 | C14 | 179.4° | 179.8° |
| C6 | C2 | O6 | C15 | 179.6° | 179.7° |
| O1 | C4 | C18 | C2 | 179.4° | 180.0° |
| O1 | C4 | C18 | C14 | 0.1° | 0.0° |
| O1 | C4 | C | H | 0.4° | 0.0° |
| C4 | O1 | C13 | H13A | 180.0° | 60.0° |
| C4 | O1 | C13 | H13C | 60.0° | 60.0° |
| C4 | O1 | C13 | H13B | 60.0° | 180.0° |
| C4 | C18 | C2 | C14 | 179.4° | 180.0° |
| C4 | C18 | C2 | O6 | 179.8° | 180.0° |
| C4 | C18 | C14 | C12 | 0.2° | 0.1° |
| C4 | C18 | C14 | C17 | 179.7° | 180.0° |
| C18 | C4 | C | H | 179.5° | 179.5° |
| C18 | C2 | O6 | C15 | 0.6° | 0.0° |
| C2 | C18 | C14 | C12 | 179.1° | 180.0° |
| C2 | C18 | C14 | C17 | 0.5° | 0.1° |
| O6 | C2 | C18 | C14 | 0.8° | 0.1° |
| C2 | O6 | C15 | C17 | 0.1° | 0.0° |
| C2 | O6 | C15 | O4 | 179.7° | 180.0° |
| C18 | C14 | C12 | C17 | 179.5° | 179.9° |
| C18 | C14 | C12 | C11 | 170.6° | 83.6° |
| C18 | C14 | C17 | C15 | 0.0° | 0.0° |
| C18 | C14 | C12 | H12B | 68.5° | 156.5° |
| C18 | C14 | C12 | H12A | 49.8° | 36.4° |
| C18 | C14 | C17 | H17 | 180.0° | 180.0° |
| O6 | C15 | C17 | C14 | 0.2° | 0.1° |
| O6 | C15 | C17 | O4 | 179.8° | 179.9° |
| O6 | C15 | C17 | H17 | 179.8° | 180.0° |
| C14 | C12 | C11 | H12B | 120.9° | 120.0° |
| C14 | C12 | C11 | H12A | 120.9° | 120.0° |
| C12 | C14 | C17 | C15 | 179.6° | 179.9° |
| C14 | C12 | C11 | C1 | 173.2° | 180.0° |
| C14 | C12 | C11 | H11A | 52.9° | 60.0° |
| C14 | C12 | C11 | H11B | 66.5° | 60.0° |
| C14 | C12 | H12B | H12A | 117.3° | 120.0° |
| C12 | C14 | C17 | H17 | 0.4° | 0.1° |
| C17 | C14 | C12 | C11 | 9.8° | 96.5° |
| C14 | C17 | C15 | H17 | 180.0° | 180.0° |
| C14 | C17 | C15 | O4 | 180.0° | 180.0° |
| C17 | C14 | C12 | H12B | 111.1° | 23.4° |
| C17 | C14 | C12 | H12A | 130.7° | 143.5° |
| C12 | C11 | C1 | H11A | 120.3° | 120.0° |
| C12 | C11 | C1 | H11B | 120.3° | 120.0° |
| C12 | C11 | C1 | H1A | 180.0° | 180.0° |
| C12 | C11 | C1 | H1C | 60.0° | 60.0° |
| C12 | C11 | C1 | H1B | 60.0° | 60.0° |
| C12 | C11 | H11A | H11B | 119.0° | 119.9° |
| C11 | C12 | H12B | H12A | 117.2° | 120.0° |
| O4 | C15 | C17 | H17 | 0.0° | 0.0° |
| C11 | C1 | H1A | H1C | 120.0° | 120.0° |
| C11 | C1 | H1A | H1B | 120.0° | 120.0° |
| C11 | C1 | H1C | H1B | 120.0° | 120.0° |
| C1 | C11 | H11A | H11B | 119.0° | 120.1° |
| C1 | C11 | C12 | H12B | 65.9° | 60.0° |
| C1 | C11 | C12 | H12A | 52.3° | 60.0° |
| H1A | C1 | H1C | H1B | 120.0° | 120.0° |
| H1A | C1 | C11 | H11A | 59.7° | 60.0° |
| H1A | C1 | C11 | H11B | 59.6° | 60.0° |
| H1C | C1 | C11 | H11A | 179.7° | 60.0° |
| H1C | C1 | C11 | H11B | 60.4° | 180.0° |
| H1B | C1 | C11 | H11A | 60.3° | 180.0° |
| H1B | C1 | C11 | H11B | 179.7° | 60.0° |
| H3A | C3 | C1B | H1BB | 6.3° | 176.1° |
| H3A | C3 | C1B | H1BA | 125.7° | 63.0° |
| H3A | C3 | C1C | H1CA | 49.1° | 51.9° |
| H3A | C3 | C1C | H1CB | 169.7° | 171.3° |
| H3B | C3 | C1B | H1BB | 112.6° | 63.6° |
| H3B | C3 | C1B | H1BA | 6.8° | 57.2° |
| H3B | C3 | C1C | H1CA | 69.8° | 68.4° |
| H3B | C3 | C1C | H1CB | 50.9° | 51.0° |
| H11A | C11 | C12 | H12B | 173.8° | 180.0° |
| H11A | C11 | C12 | H12A | 68.0° | 60.0° |
| H11B | C11 | C12 | H12B | 54.4° | 60.0° |
| H11B | C11 | C12 | H12A | 172.7° | 179.9° |
| H13A | C13 | H13C | H13B | 120.0° | 119.9° |
| H19 | C19 | C1E | H1E | 0.9° | 0.0° |
| H1D | C1D | C1E | H1E | 0.3° | 0.2° |
| H1D | C1D | C8 | H8 | 0.5° | 0.1° |
| H7C | C7 | H7A | H7B | 120.0° | 120.0° |
