A1A7B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C8 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.71Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C5 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.49Å | |
| C1 | N1 | sing | 1.34Å | 1.42Å | |
| C1 | O1 | doub | 1.21Å | 1.19Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | |
| N2 | C9 | sing | 1.38Å | 1.40Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.45Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | C10 | doub | 1.32Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | N5 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C8 | C7 | 112.1° | 109.6° |
| C8 | S1 | C5 | 92.0° | 91.0° |
| S1 | C8 | H8 | 123.9° | 125.3° |
| C8 | C7 | C6 | 112.1° | 114.9° |
| C8 | C7 | H7 | 123.9° | 122.5° |
| C7 | C8 | H8 | 124.0° | 125.2° |
| S1 | C5 | C6 | 111.4° | 109.6° |
| S1 | C5 | C4 | 124.6° | 125.2° |
| C7 | C6 | C5 | 112.3° | 114.9° |
| C7 | C6 | H6 | 123.9° | 122.5° |
| C6 | C7 | H7 | 124.0° | 122.6° |
| C2 | C3 | C4 | 104.5° | 101.7° |
| C3 | C2 | C1 | 105.1° | 104.2° |
| C2 | C3 | H4 | 110.7° | 111.0° |
| C2 | C3 | H5 | 110.7° | 111.0° |
| C3 | C2 | H2 | 110.6° | 110.5° |
| C3 | C2 | H3 | 110.6° | 110.5° |
| C3 | C4 | C5 | 114.3° | 110.2° |
| C3 | C4 | N1 | 102.6° | 105.5° |
| C4 | C3 | H4 | 110.7° | 110.9° |
| C4 | C3 | H5 | 110.7° | 111.0° |
| C3 | C4 | H1 | 109.2° | 110.2° |
| C6 | C5 | C4 | 123.9° | 125.2° |
| C5 | C6 | H6 | 123.8° | 122.5° |
| C5 | C4 | N1 | 110.3° | 110.3° |
| C5 | C4 | H1 | 110.1° | 110.3° |
| C2 | C1 | N1 | 106.8° | 110.1° |
| C2 | C1 | O1 | 127.9° | 125.0° |
| C1 | C2 | H2 | 110.5° | 110.5° |
| C1 | C2 | H3 | 110.6° | 110.5° |
| C4 | N1 | C1 | 112.5° | 111.3° |
| C4 | N1 | N2 | 125.1° | 124.4° |
| N1 | C4 | H1 | 110.1° | 110.2° |
| N1 | C1 | O1 | 125.2° | 124.9° |
| C1 | N1 | N2 | 122.4° | 124.3° |
| N1 | N2 | C9 | 129.4° | 120.0° |
| N1 | N2 | H9 | 104.3° | 120.0° |
| N2 | C9 | C12 | 122.0° | 120.8° |
| N2 | C9 | N3 | 115.6° | 120.7° |
| C9 | N2 | H9 | 104.3° | 120.0° |
| C15 | C14 | C13 | 120.7° | 119.8° |
| C14 | C15 | C16 | 122.7° | 120.2° |
| C15 | C14 | H11 | 119.7° | 120.1° |
| C14 | C15 | H12 | 118.6° | 119.8° |
| C14 | C13 | C12 | 138.5° | 133.7° |
| C14 | C13 | C18 | 113.9° | 120.1° |
| C13 | C14 | H11 | 119.6° | 120.1° |
| C15 | C16 | C17 | 119.3° | 120.6° |
| C16 | C15 | H12 | 118.6° | 119.9° |
| C15 | C16 | H13 | 120.3° | 119.7° |
| C12 | C9 | N3 | 122.5° | 118.5° |
| C9 | C12 | C13 | 142.5° | 134.6° |
| C9 | C12 | C11 | 113.0° | 118.8° |
| C9 | N3 | C10 | 116.2° | 120.9° |
| C12 | C13 | C18 | 107.6° | 106.2° |
| C13 | C12 | C11 | 104.5° | 106.6° |
| C13 | C18 | C17 | 126.4° | 119.3° |
| C13 | C18 | N5 | 109.0° | 108.3° |
| C16 | C17 | C18 | 117.0° | 120.1° |
| C16 | C17 | H14 | 121.5° | 120.0° |
| C17 | C16 | H13 | 120.4° | 119.7° |
| C12 | C11 | N5 | 111.4° | 108.4° |
| C12 | C11 | N4 | 127.4° | 118.4° |
| N3 | C10 | N4 | 127.7° | 122.6° |
| N3 | C10 | H10 | 116.1° | 118.7° |
| C17 | C18 | N5 | 124.6° | 132.4° |
| C18 | C17 | H14 | 121.5° | 119.9° |
| C18 | N5 | C11 | 107.5° | 110.4° |
| C18 | N5 | H15 | 126.2° | 124.8° |
| N5 | C11 | N4 | 121.2° | 133.2° |
| C11 | N5 | H15 | 126.3° | 124.8° |
| C11 | N4 | C10 | 113.2° | 120.8° |
| N4 | C10 | H10 | 116.1° | 118.7° |
| H4 | C3 | H5 | 109.5° | 110.9° |
| H2 | C2 | H3 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C8 | C7 | H8 | 180.0° | 180.0° |
| S1 | C8 | C7 | C6 | 0.2° | 0.2° |
| C8 | S1 | C5 | C6 | 0.4° | 0.2° |
| C8 | S1 | C5 | C4 | 179.2° | 179.8° |
| S1 | C8 | C7 | H7 | 179.8° | 179.9° |
| C7 | C8 | S1 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.3° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| S1 | C5 | C6 | C7 | 0.4° | 0.3° |
| S1 | C5 | C4 | C3 | 74.0° | 80.1° |
| S1 | C5 | C6 | C4 | 178.7° | 179.9° |
| S1 | C5 | C4 | N1 | 41.0° | 36.0° |
| S1 | C5 | C6 | H6 | 179.6° | 180.0° |
| S1 | C5 | C4 | H1 | 162.6° | 158.0° |
| C5 | S1 | C8 | H8 | 179.6° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 179.2° | 179.6° |
| C6 | C7 | C8 | H8 | 179.8° | 179.8° |
| C2 | C3 | C4 | H4 | 119.2° | 118.1° |
| C2 | C3 | C4 | H5 | 119.2° | 118.1° |
| C2 | C3 | C4 | C5 | 146.9° | 144.5° |
| C3 | C2 | C1 | H2 | 119.3° | 118.7° |
| C3 | C2 | C1 | H3 | 119.3° | 118.7° |
| C2 | C3 | C4 | N1 | 27.5° | 25.4° |
| C3 | C2 | C1 | N1 | 17.9° | 16.3° |
| C3 | C2 | C1 | O1 | 161.7° | 163.7° |
| C2 | C3 | H4 | H5 | 122.3° | 123.9° |
| C3 | C2 | H2 | H3 | 122.1° | 122.6° |
| C2 | C3 | C4 | H1 | 89.2° | 93.6° |
| C3 | C4 | C5 | C6 | 107.5° | 100.0° |
| C3 | C4 | C5 | N1 | 115.0° | 116.1° |
| C3 | C4 | C5 | H1 | 123.4° | 121.9° |
| C4 | C3 | C2 | C1 | 28.2° | 24.8° |
| C3 | C4 | N1 | H1 | 116.1° | 119.0° |
| C3 | C4 | N1 | C1 | 17.5° | 17.0° |
| C3 | C4 | N1 | N2 | 161.1° | 163.0° |
| C4 | C3 | H4 | H5 | 122.3° | 123.8° |
| C4 | C3 | C2 | H2 | 147.5° | 143.5° |
| C4 | C3 | C2 | H3 | 91.1° | 93.9° |
| C6 | C5 | C4 | N1 | 137.6° | 143.9° |
| C6 | C5 | C4 | H1 | 15.9° | 21.9° |
| C5 | C6 | C7 | H7 | 179.8° | 179.7° |
| C5 | C4 | N1 | H1 | 121.7° | 122.0° |
| C5 | C4 | N1 | C1 | 139.7° | 136.0° |
| C5 | C4 | N1 | N2 | 38.9° | 44.0° |
| C5 | C4 | C3 | H4 | 93.9° | 97.5° |
| C5 | C4 | C3 | H5 | 27.7° | 26.3° |
| C4 | C5 | C6 | H6 | 0.9° | 0.0° |
| C2 | C1 | N1 | C4 | 0.0° | 0.4° |
| C2 | C1 | N1 | O1 | 179.6° | 180.0° |
| C2 | C1 | N1 | N2 | 178.6° | 179.6° |
| C1 | C2 | C3 | H4 | 147.4° | 142.9° |
| C1 | C2 | C3 | H5 | 91.0° | 93.3° |
| C1 | C2 | H2 | H3 | 122.0° | 122.6° |
| C4 | N1 | C1 | N2 | 178.6° | 180.0° |
| C4 | N1 | C1 | O1 | 179.6° | 179.6° |
| C4 | N1 | N2 | C9 | 87.5° | 105.0° |
| C4 | N1 | N2 | H9 | 35.1° | 75.3° |
| N1 | C4 | C3 | H4 | 146.7° | 143.5° |
| N1 | C4 | C3 | H5 | 91.7° | 92.7° |
| C1 | N1 | N2 | C9 | 94.0° | 75.0° |
| C1 | N1 | N2 | H9 | 143.4° | 104.7° |
| N1 | C1 | C2 | H2 | 137.2° | 135.0° |
| N1 | C1 | C2 | H3 | 101.4° | 102.4° |
| C1 | N1 | C4 | H1 | 98.7° | 102.0° |
| O1 | C1 | N1 | N2 | 1.0° | 0.4° |
| O1 | C1 | C2 | H2 | 42.4° | 45.0° |
| O1 | C1 | C2 | H3 | 79.0° | 77.6° |
| N1 | N2 | C9 | H9 | 122.6° | 179.7° |
| N1 | N2 | C9 | C12 | 167.6° | 179.7° |
| N1 | N2 | C9 | N3 | 13.4° | 0.0° |
| N2 | N1 | C4 | H1 | 82.8° | 78.0° |
| N2 | C9 | C12 | N3 | 178.9° | 179.8° |
| N2 | C9 | C12 | C13 | 0.7° | 0.0° |
| N2 | C9 | C12 | C11 | 179.3° | 180.0° |
| N2 | C9 | N3 | C10 | 179.7° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.2° | 0.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C14 | C15 | C16 | H13 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | C9 | 0.0° | 0.0° |
| C14 | C13 | C12 | C18 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.4° | 0.0° |
| C14 | C13 | C18 | N5 | 179.8° | 179.9° |
| C13 | C14 | C15 | H12 | 179.9° | 179.9° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C16 | C15 | C14 | H11 | 179.9° | 179.9° |
| C15 | C16 | C17 | H14 | 179.7° | 179.9° |
| C9 | C12 | C13 | C11 | 179.9° | 180.0° |
| C9 | C12 | C13 | C18 | 179.8° | 180.0° |
| C12 | C9 | N3 | C10 | 0.7° | 0.2° |
| C9 | C12 | C11 | N5 | 179.9° | 180.0° |
| C9 | C12 | C11 | N4 | 0.0° | 0.1° |
| C12 | C9 | N2 | H9 | 45.0° | 0.0° |
| N3 | C9 | C12 | C13 | 179.6° | 179.8° |
| N3 | C9 | C12 | C11 | 0.4° | 0.2° |
| C9 | N3 | C10 | N4 | 0.8° | 0.1° |
| N3 | C9 | N2 | H9 | 136.0° | 179.7° |
| C9 | N3 | C10 | H10 | 179.2° | 179.7° |
| C12 | C13 | C18 | C17 | 179.7° | 180.0° |
| C12 | C13 | C18 | N5 | 0.4° | 0.1° |
| C13 | C12 | C11 | N5 | 0.1° | 0.0° |
| C13 | C12 | C11 | N4 | 180.0° | 179.9° |
| C12 | C13 | C14 | H11 | 0.0° | 0.0° |
| C13 | C18 | C17 | C16 | 0.5° | 0.1° |
| C18 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C18 | C17 | N5 | 179.2° | 179.9° |
| C13 | C18 | N5 | C11 | 0.5° | 0.1° |
| C18 | C13 | C14 | H11 | 179.8° | 180.0° |
| C13 | C18 | C17 | H14 | 179.5° | 180.0° |
| C13 | C18 | N5 | H15 | 179.5° | 179.9° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | N5 | 179.7° | 180.0° |
| C17 | C16 | C15 | H12 | 179.9° | 179.9° |
| C12 | C11 | N5 | C18 | 0.4° | 0.1° |
| C12 | C11 | N5 | N4 | 179.9° | 179.9° |
| C12 | C11 | N4 | C10 | 0.0° | 0.4° |
| C12 | C11 | N5 | H15 | 179.6° | 179.9° |
| N3 | C10 | N4 | C11 | 0.4° | 0.4° |
| N3 | C10 | N4 | H10 | 180.0° | 179.6° |
| C17 | C18 | N5 | C11 | 179.8° | 180.0° |
| C18 | C17 | C16 | H13 | 179.7° | 180.0° |
| C17 | C18 | N5 | H15 | 0.2° | 0.1° |
| C18 | N5 | C11 | H15 | 180.0° | 179.8° |
| C18 | N5 | C11 | N4 | 179.7° | 180.0° |
| N5 | C18 | C17 | H14 | 0.3° | 0.1° |
| N5 | C11 | N4 | C10 | 179.9° | 179.8° |
| C11 | N4 | C10 | H10 | 179.6° | 180.0° |
| N4 | C11 | N5 | H15 | 0.3° | 0.2° |
| H4 | C3 | C2 | H2 | 93.3° | 98.4° |
| H4 | C3 | C2 | H3 | 28.1° | 24.2° |
| H4 | C3 | C4 | H1 | 30.0° | 24.5° |
| H5 | C3 | C2 | H2 | 28.3° | 25.4° |
| H5 | C3 | C2 | H3 | 149.7° | 148.0° |
| H5 | C3 | C4 | H1 | 151.6° | 148.3° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H11 | C14 | C15 | H12 | 0.1° | 0.0° |
| H14 | C17 | C16 | H13 | 0.3° | 0.0° |
| H12 | C15 | C16 | H13 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
