A1H8A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| N4 | C12 | doub | 1.30Å | 1.39Å | |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.48Å | |
| C4 | C6 | sing | 1.51Å | 1.51Å | |
| C12 | N2 | sing | 1.38Å | 1.36Å | |
| C12 | N3 | sing | 1.37Å | 1.31Å | |
| N2 | C11 | sing | 1.39Å | 1.38Å | |
| F | C18 | sing | 1.35Å | 1.36Å | |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C11 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.37Å | Aromatic |
| C11 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.22Å | |
| C7 | N | sing | 1.34Å | 1.36Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| C6 | C13 | sing | 1.51Å | 1.54Å | |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.33Å | 1.36Å | Aromatic |
| N | C8 | sing | 1.47Å | 1.45Å | |
| S | C9 | sing | 1.76Å | 1.73Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C13 | sing | 1.35Å | 1.33Å | |
| N5 | C14 | sing | 1.46Å | 1.46Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.4° | 120.3° |
| C1 | C | C5 | 120.3° | 120.2° |
| C | C1 | H1 | 119.8° | 119.9° |
| C1 | C | H15 | 119.8° | 119.9° |
| C1 | C2 | C3 | 119.1° | 119.9° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | H2 | 120.5° | 120.1° |
| C | C5 | C4 | 119.6° | 120.0° |
| C | C5 | H14 | 120.2° | 120.0° |
| C5 | C | H15 | 119.9° | 119.9° |
| C2 | C3 | C4 | 120.6° | 119.3° |
| C2 | C3 | C7 | 130.3° | 132.4° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.3° |
| C5 | C4 | C6 | 130.7° | 133.2° |
| C4 | C5 | H14 | 120.2° | 120.0° |
| N4 | C12 | N2 | 116.3° | 120.0° |
| N4 | C12 | N3 | 127.0° | 120.0° |
| C12 | N4 | H17 | 112.0° | 120.0° |
| C4 | C3 | C7 | 109.1° | 108.3° |
| C3 | C4 | C6 | 109.3° | 106.4° |
| C3 | C7 | O | 128.5° | 124.8° |
| C3 | C7 | N | 106.3° | 110.3° |
| C4 | C6 | N | 101.7° | 106.2° |
| C4 | C6 | C13 | 109.6° | 110.1° |
| C4 | C6 | H13 | 110.9° | 110.2° |
| N2 | C12 | N3 | 116.7° | 120.0° |
| C12 | N2 | C11 | 129.1° | 120.0° |
| C12 | N2 | H16 | 115.4° | 120.0° |
| C12 | N3 | H18 | 120.0° | 120.1° |
| C12 | N3 | H19 | 120.0° | 119.9° |
| N2 | C11 | N1 | 120.8° | 125.0° |
| N2 | C11 | S | 123.9° | 124.9° |
| C11 | N2 | H16 | 115.4° | 120.0° |
| F | C18 | C19 | 118.6° | 120.1° |
| F | C18 | C17 | 118.6° | 120.0° |
| C18 | C19 | C20 | 118.2° | 120.0° |
| C19 | C18 | C17 | 122.8° | 119.9° |
| C18 | C19 | H9 | 120.9° | 120.0° |
| C19 | C20 | C15 | 121.1° | 120.0° |
| C20 | C19 | H9 | 120.9° | 120.0° |
| C19 | C20 | H10 | 119.4° | 120.0° |
| C11 | N1 | C10 | 109.6° | 116.9° |
| N1 | C11 | S | 115.2° | 110.1° |
| N1 | C10 | C9 | 117.2° | 114.6° |
| N1 | C10 | H5 | 121.4° | 122.8° |
| C11 | S | C9 | 89.1° | 90.3° |
| O | C7 | N | 125.2° | 124.9° |
| C7 | N | C6 | 113.7° | 108.8° |
| C7 | N | C8 | 123.9° | 125.6° |
| N | C6 | C13 | 112.2° | 110.1° |
| C6 | N | C8 | 122.5° | 125.6° |
| N | C6 | H13 | 111.6° | 110.1° |
| C6 | C13 | N5 | 116.4° | 120.0° |
| C6 | C13 | O1 | 120.5° | 120.0° |
| C13 | C6 | H13 | 110.5° | 110.1° |
| C18 | C17 | C16 | 118.3° | 120.0° |
| C18 | C17 | H11 | 120.9° | 120.0° |
| C20 | C15 | C16 | 118.5° | 120.1° |
| C20 | C15 | C14 | 120.6° | 120.0° |
| C15 | C20 | H10 | 119.5° | 120.0° |
| C10 | C9 | S | 108.9° | 108.1° |
| C10 | C9 | C8 | 128.5° | 126.0° |
| C9 | C10 | H5 | 121.4° | 122.6° |
| N | C8 | C9 | 113.4° | 109.5° |
| N | C8 | H3 | 108.5° | 109.4° |
| N | C8 | H4 | 108.5° | 109.5° |
| S | C9 | C8 | 122.7° | 126.0° |
| C9 | C8 | H3 | 108.5° | 109.5° |
| C9 | C8 | H4 | 108.5° | 109.5° |
| C17 | C16 | C15 | 121.1° | 120.0° |
| C17 | C16 | H8 | 119.4° | 120.0° |
| C16 | C17 | H11 | 120.9° | 120.0° |
| C13 | N5 | C14 | 122.6° | 120.0° |
| N5 | C13 | O1 | 123.2° | 120.0° |
| C13 | N5 | H12 | 118.7° | 120.0° |
| N5 | C14 | C15 | 113.0° | 109.5° |
| N5 | C14 | H6 | 108.6° | 109.5° |
| N5 | C14 | H7 | 108.6° | 109.5° |
| C14 | N5 | H12 | 118.7° | 120.0° |
| C16 | C15 | C14 | 121.0° | 119.9° |
| C15 | C16 | H8 | 119.5° | 120.0° |
| C15 | C14 | H6 | 108.6° | 109.4° |
| C15 | C14 | H7 | 108.6° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H18 | N3 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C | C5 | H15 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C | C5 | C4 | 0.1° | 0.0° |
| C | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C | C5 | H14 | 179.9° | 180.0° |
| C2 | C1 | C | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C7 | 180.0° | 180.0° |
| C2 | C1 | C | H15 | 180.0° | 179.9° |
| C | C5 | C4 | H14 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 0.2° | 0.1° |
| C | C5 | C4 | C6 | 179.5° | 180.0° |
| C5 | C | C1 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| C2 | C3 | C4 | C6 | 179.7° | 180.0° |
| C2 | C3 | C7 | O | 0.1° | 0.0° |
| C2 | C3 | C7 | N | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C6 | 179.4° | 179.9° |
| C5 | C4 | C3 | C7 | 179.9° | 179.9° |
| C5 | C4 | C6 | N | 179.5° | 179.9° |
| C5 | C4 | C6 | C13 | 61.5° | 60.8° |
| C5 | C4 | C6 | H13 | 60.8° | 60.9° |
| C4 | C5 | C | H15 | 179.9° | 179.9° |
| N4 | C12 | N2 | N3 | 179.9° | 180.0° |
| N4 | C12 | N2 | C11 | 179.9° | 0.0° |
| N4 | C12 | N2 | H16 | 0.1° | 180.0° |
| N4 | C12 | N3 | H18 | 179.9° | 180.0° |
| N4 | C12 | N3 | H19 | 0.1° | 0.0° |
| C4 | C3 | C7 | O | 179.9° | 179.9° |
| C4 | C3 | C7 | N | 0.5° | 0.0° |
| C3 | C4 | C6 | N | 0.2° | 0.0° |
| C3 | C4 | C6 | C13 | 119.1° | 119.2° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C6 | H13 | 118.6° | 119.2° |
| C3 | C4 | C5 | H14 | 179.7° | 180.0° |
| C7 | C3 | C4 | C6 | 0.4° | 0.0° |
| C3 | C7 | O | N | 179.5° | 180.0° |
| C3 | C7 | N | C6 | 0.4° | 0.0° |
| C3 | C7 | N | C8 | 179.3° | 179.9° |
| C7 | C3 | C2 | H2 | 0.0° | 0.0° |
| C4 | C6 | N | C7 | 0.1° | 0.0° |
| C4 | C6 | N | C13 | 117.0° | 119.2° |
| C4 | C6 | N | H13 | 118.3° | 119.3° |
| C4 | C6 | C13 | H13 | 122.5° | 121.7° |
| C4 | C6 | N | C8 | 179.0° | 179.9° |
| C4 | C6 | C13 | N5 | 98.0° | 63.2° |
| C4 | C6 | C13 | O1 | 83.0° | 116.8° |
| C6 | C4 | C5 | H14 | 0.4° | 0.1° |
| C12 | N2 | C11 | H16 | 180.0° | 180.0° |
| C12 | N2 | C11 | N1 | 179.9° | 0.3° |
| C12 | N2 | C11 | S | 0.1° | 180.0° |
| N2 | C12 | N4 | H17 | 179.9° | 180.0° |
| N2 | C12 | N3 | H18 | 0.0° | 0.0° |
| N2 | C12 | N3 | H19 | 180.0° | 180.0° |
| N3 | C12 | N2 | C11 | 0.1° | 180.0° |
| N3 | C12 | N2 | H16 | 180.0° | 0.0° |
| N3 | C12 | N4 | H17 | 0.0° | 0.0° |
| C12 | N3 | H18 | H19 | 180.0° | 180.0° |
| N2 | C11 | N1 | S | 179.8° | 179.7° |
| N2 | C11 | N1 | C10 | 179.9° | 179.9° |
| N2 | C11 | S | C9 | 179.8° | 179.9° |
| F | C18 | C19 | C17 | 179.9° | 179.2° |
| F | C18 | C19 | C20 | 179.9° | 180.0° |
| F | C18 | C17 | C16 | 180.0° | 179.8° |
| F | C18 | C19 | H9 | 0.0° | 0.8° |
| F | C18 | C17 | H11 | 0.0° | 0.8° |
| C18 | C19 | C20 | H9 | 180.0° | 179.2° |
| C18 | C19 | C20 | C15 | 0.0° | 0.6° |
| C19 | C18 | C17 | C16 | 0.0° | 0.6° |
| C18 | C19 | C20 | H10 | 180.0° | 179.4° |
| C19 | C18 | C17 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.8° |
| C19 | C20 | C15 | H10 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.1° | 0.0° |
| C19 | C20 | C15 | C14 | 179.9° | 179.7° |
| C11 | N1 | C10 | C9 | 0.6° | 0.1° |
| N1 | C11 | S | C9 | 0.0° | 0.2° |
| C11 | N1 | C10 | H5 | 179.4° | 179.9° |
| N1 | C11 | N2 | H16 | 0.2° | 179.7° |
| C10 | N1 | C11 | S | 0.4° | 0.1° |
| N1 | C10 | C9 | H5 | 180.0° | 179.9° |
| N1 | C10 | C9 | S | 0.6° | 0.2° |
| N1 | C10 | C9 | C8 | 179.3° | 180.0° |
| C11 | S | C9 | C10 | 0.3° | 0.2° |
| C11 | S | C9 | C8 | 179.0° | 180.0° |
| S | C11 | N2 | H16 | 179.9° | 0.0° |
| O | C7 | N | C6 | 180.0° | 180.0° |
| O | C7 | N | C8 | 1.1° | 0.0° |
| C7 | N | C6 | C8 | 178.9° | 179.9° |
| C7 | N | C6 | C13 | 116.9° | 119.2° |
| C7 | N | C8 | C9 | 70.8° | 89.9° |
| C7 | N | C8 | H3 | 168.6° | 30.0° |
| C7 | N | C8 | H4 | 49.8° | 150.0° |
| C7 | N | C6 | H13 | 118.4° | 119.3° |
| N | C6 | C13 | H13 | 125.2° | 121.5° |
| C6 | N | C8 | C9 | 110.4° | 90.0° |
| N | C6 | C13 | N5 | 149.7° | 180.0° |
| N | C6 | C13 | O1 | 29.3° | 0.0° |
| C6 | N | C8 | H3 | 10.2° | 150.0° |
| C6 | N | C8 | H4 | 129.0° | 30.1° |
| C13 | C6 | N | C8 | 62.0° | 60.9° |
| C6 | C13 | N5 | O1 | 178.9° | 180.0° |
| C6 | C13 | N5 | C14 | 173.9° | 179.9° |
| C6 | C13 | N5 | H12 | 6.1° | 0.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.5° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.2° |
| C20 | C15 | C14 | N5 | 53.7° | 90.2° |
| C20 | C15 | C16 | C14 | 180.0° | 179.8° |
| C20 | C15 | C14 | H6 | 66.8° | 29.7° |
| C20 | C15 | C14 | H7 | 174.2° | 149.7° |
| C20 | C15 | C16 | H8 | 179.9° | 179.7° |
| C15 | C20 | C19 | H9 | 180.0° | 179.7° |
| C10 | C9 | C8 | N | 71.9° | 90.0° |
| C10 | C9 | S | C8 | 178.7° | 179.8° |
| C10 | C9 | C8 | H3 | 167.5° | 150.1° |
| C10 | C9 | C8 | H4 | 48.7° | 30.1° |
| N | C8 | C9 | S | 109.6° | 90.2° |
| N | C8 | C9 | H3 | 120.6° | 120.0° |
| N | C8 | C9 | H4 | 120.6° | 120.1° |
| N | C8 | H3 | H4 | 118.2° | 120.0° |
| C8 | N | C6 | H13 | 62.7° | 60.6° |
| S | C9 | C8 | H3 | 11.0° | 29.7° |
| S | C9 | C8 | H4 | 129.8° | 149.7° |
| S | C9 | C10 | H5 | 179.4° | 179.7° |
| C9 | C8 | H3 | H4 | 118.2° | 120.0° |
| C8 | C9 | C10 | H5 | 0.8° | 0.1° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| C13 | N5 | C14 | H12 | 180.0° | 179.9° |
| C13 | N5 | C14 | C15 | 136.0° | 180.0° |
| C13 | N5 | C14 | H6 | 15.5° | 60.1° |
| C13 | N5 | C14 | H7 | 103.5° | 60.0° |
| N5 | C13 | C6 | H13 | 24.5° | 58.5° |
| C14 | N5 | C13 | O1 | 7.1° | 0.0° |
| N5 | C14 | C15 | C16 | 126.3° | 90.0° |
| N5 | C14 | C15 | H6 | 120.5° | 120.0° |
| N5 | C14 | C15 | H7 | 120.5° | 120.1° |
| N5 | C14 | H6 | H7 | 118.4° | 120.1° |
| O1 | C13 | N5 | H12 | 172.9° | 179.9° |
| O1 | C13 | C6 | H13 | 154.5° | 121.5° |
| C16 | C15 | C14 | H6 | 113.1° | 150.0° |
| C16 | C15 | C14 | H7 | 5.8° | 30.0° |
| C16 | C15 | C20 | H10 | 179.9° | 179.9° |
| C15 | C16 | C17 | H11 | 180.0° | 179.5° |
| C15 | C14 | H6 | H7 | 118.4° | 119.9° |
| C14 | C15 | C16 | H8 | 0.1° | 0.0° |
| C14 | C15 | C20 | H10 | 0.1° | 0.3° |
| C15 | C14 | N5 | H12 | 44.0° | 0.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C | H15 | 0.0° | 0.2° |
| H6 | C14 | N5 | H12 | 164.5° | 120.0° |
| H7 | C14 | N5 | H12 | 76.5° | 119.9° |
| H8 | C16 | C17 | H11 | 0.0° | 0.6° |
| H9 | C19 | C20 | H10 | 0.0° | 0.2° |
| H14 | C5 | C | H15 | 0.1° | 0.1° |
