A1H8Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S11 | C13 | sing | 1.71Å | 1.71Å | Aromatic |
| S11 | C8 | sing | 1.76Å | 1.76Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.34Å | Aromatic |
| O10 | C7 | doub | 1.22Å | 1.22Å | |
| C12 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | N4 | sing | 1.35Å | 1.34Å | |
| N3 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | N5 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C1 | sing | 1.40Å | 1.39Å | |
| C14 | N5 | sing | 1.46Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C1 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| N5 | N6 | sing | 1.29Å | 1.29Å | Aromatic |
| N2 | N6 | doub | 1.29Å | 1.30Å | Aromatic |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | S11 | C8 | 91.3° | 91.6° |
| S11 | C13 | C12 | 111.4° | 110.9° |
| S11 | C13 | H3 | 124.3° | 124.6° |
| S11 | C8 | C7 | 124.7° | 125.4° |
| S11 | C8 | C9 | 109.4° | 109.1° |
| C13 | C12 | C9 | 114.6° | 115.2° |
| C13 | C12 | H2 | 122.7° | 122.4° |
| C12 | C13 | H3 | 124.3° | 124.5° |
| O10 | C7 | C8 | 120.8° | 120.0° |
| O10 | C7 | N4 | 121.8° | 120.0° |
| C12 | C9 | C8 | 113.2° | 113.3° |
| C12 | C9 | H1 | 123.4° | 123.4° |
| C9 | C12 | H2 | 122.7° | 122.4° |
| C7 | C8 | C9 | 126.0° | 125.5° |
| C8 | C7 | N4 | 117.5° | 120.0° |
| C8 | C9 | H1 | 123.4° | 123.3° |
| C7 | N4 | C1 | 122.8° | 120.0° |
| C7 | N4 | H9 | 118.6° | 120.0° |
| C1 | N3 | N5 | 105.9° | 105.9° |
| N3 | C1 | N4 | 126.9° | 126.3° |
| N3 | C1 | N2 | 108.0° | 107.5° |
| N3 | N5 | C14 | 125.8° | 126.5° |
| N3 | N5 | N6 | 107.3° | 107.0° |
| N4 | C1 | N2 | 125.1° | 126.2° |
| C1 | N4 | H9 | 118.7° | 119.9° |
| N5 | C14 | C15 | 107.8° | 109.5° |
| C14 | N5 | N6 | 126.9° | 126.5° |
| N5 | C14 | H4 | 109.9° | 109.4° |
| N5 | C14 | H5 | 109.9° | 109.4° |
| C15 | C14 | H4 | 109.9° | 109.5° |
| C15 | C14 | H5 | 109.9° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| C1 | N2 | N6 | 109.3° | 109.9° |
| N5 | N6 | N2 | 109.4° | 109.7° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H8 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S11 | C13 | C12 | H3 | 180.0° | 179.8° |
| S11 | C13 | C12 | C9 | 0.3° | 0.3° |
| C13 | S11 | C8 | C7 | 179.5° | 179.9° |
| C13 | S11 | C8 | C9 | 0.0° | 0.3° |
| S11 | C13 | C12 | H2 | 179.7° | 179.8° |
| C8 | S11 | C13 | C12 | 0.2° | 0.3° |
| S11 | C8 | C7 | O10 | 2.2° | 179.7° |
| S11 | C8 | C9 | C12 | 0.1° | 0.2° |
| S11 | C8 | C7 | C9 | 179.4° | 179.7° |
| S11 | C8 | C7 | N4 | 177.8° | 0.3° |
| S11 | C8 | C9 | H1 | 179.9° | 179.7° |
| C8 | S11 | C13 | H3 | 179.8° | 179.9° |
| C13 | C12 | C9 | H2 | 180.0° | 179.9° |
| C13 | C12 | C9 | C8 | 0.3° | 0.0° |
| C13 | C12 | C9 | H1 | 179.7° | 180.0° |
| O10 | C7 | C8 | N4 | 180.0° | 179.9° |
| O10 | C7 | C8 | C9 | 177.1° | 0.0° |
| O10 | C7 | N4 | C1 | 1.4° | 0.1° |
| O10 | C7 | N4 | H9 | 178.6° | 180.0° |
| C12 | C9 | C8 | C7 | 179.3° | 180.0° |
| C12 | C9 | C8 | H1 | 180.0° | 179.9° |
| C9 | C12 | C13 | H3 | 179.7° | 179.9° |
| C8 | C7 | N4 | C1 | 178.6° | 180.0° |
| C7 | C8 | C9 | H1 | 0.7° | 0.0° |
| C8 | C7 | N4 | H9 | 1.4° | 0.1° |
| C9 | C8 | C7 | N4 | 2.8° | 179.9° |
| C8 | C9 | C12 | H2 | 179.7° | 179.9° |
| C7 | N4 | C1 | N3 | 20.4° | 179.7° |
| C7 | N4 | C1 | H9 | 180.0° | 179.9° |
| C7 | N4 | C1 | N2 | 160.7° | 0.1° |
| N3 | C1 | N4 | N2 | 178.9° | 179.6° |
| C1 | N3 | N5 | C14 | 179.9° | 179.9° |
| C1 | N3 | N5 | N6 | 0.9° | 0.0° |
| N3 | C1 | N2 | N6 | 0.1° | 0.0° |
| N3 | C1 | N4 | H9 | 159.6° | 0.4° |
| N5 | N3 | C1 | N4 | 178.4° | 179.7° |
| N3 | N5 | C14 | N6 | 179.0° | 179.9° |
| N3 | N5 | C14 | C15 | 105.5° | 90.0° |
| N5 | N3 | C1 | N2 | 0.6° | 0.0° |
| N3 | N5 | N6 | N2 | 0.9° | 0.0° |
| N3 | N5 | C14 | H4 | 134.8° | 30.0° |
| N3 | N5 | C14 | H5 | 14.3° | 150.0° |
| N4 | C1 | N2 | N6 | 178.9° | 179.7° |
| N5 | C14 | C15 | H4 | 119.7° | 120.0° |
| N5 | C14 | C15 | H5 | 119.8° | 120.0° |
| C14 | N5 | N6 | N2 | 179.9° | 179.9° |
| N5 | C14 | H4 | H5 | 120.8° | 119.9° |
| N5 | C14 | C15 | H6 | 180.0° | 60.0° |
| N5 | C14 | C15 | H7 | 60.0° | 60.0° |
| N5 | C14 | C15 | H8 | 60.0° | 180.0° |
| C15 | C14 | N5 | N6 | 73.5° | 89.9° |
| C15 | C14 | H4 | H5 | 120.8° | 120.0° |
| C14 | C15 | H6 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H8 | 120.0° | 120.0° |
| C14 | C15 | H7 | H8 | 120.0° | 120.0° |
| C1 | N2 | N6 | N5 | 0.5° | 0.0° |
| N2 | C1 | N4 | H9 | 19.3° | 180.0° |
| N6 | N5 | C14 | H4 | 46.2° | 150.0° |
| N6 | N5 | C14 | H5 | 166.7° | 30.1° |
| H1 | C9 | C12 | H2 | 0.3° | 0.1° |
| H2 | C12 | C13 | H3 | 0.3° | 0.0° |
| H4 | C14 | C15 | H6 | 60.3° | 60.0° |
| H4 | C14 | C15 | H7 | 179.7° | 179.9° |
| H4 | C14 | C15 | H8 | 59.7° | 60.0° |
| H5 | C14 | C15 | H6 | 60.2° | 180.0° |
| H5 | C14 | C15 | H7 | 59.8° | 60.0° |
| H5 | C14 | C15 | H8 | 179.8° | 60.0° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
