A1H7X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| N | C5 | sing | 1.46Å | 1.45Å | |
| C6 | N | sing | 1.40Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.47Å | |
| C13 | N2 | sing | 1.35Å | 1.39Å | Aromatic |
| N2 | C14 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C15 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.47Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | N4 | sing | 1.40Å | 1.39Å | |
| N4 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | O | doub | 1.21Å | 1.22Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| O1 | C22 | sing | 1.43Å | 1.44Å | |
| C23 | O1 | sing | 1.36Å | 1.37Å | |
| C20 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.5° | 120.1° |
| C | C1 | C12 | 122.8° | 120.1° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.7° | 120.2° |
| C2 | C1 | C12 | 117.7° | 119.9° |
| C1 | C2 | H3 | 119.1° | 119.9° |
| C2 | C3 | C4 | 120.9° | 120.3° |
| C3 | C2 | H3 | 119.2° | 120.0° |
| C2 | C3 | H4 | 119.5° | 119.9° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C3 | C4 | C11 | 118.2° | 120.1° |
| C4 | C3 | H4 | 119.6° | 119.9° |
| C4 | C5 | N | 113.1° | 109.5° |
| C5 | C4 | C11 | 120.8° | 119.9° |
| C4 | C5 | H6 | 108.6° | 109.5° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| C5 | N | C6 | 121.9° | 120.0° |
| N | C5 | H6 | 108.5° | 109.5° |
| N | C5 | H5 | 108.6° | 109.4° |
| C5 | N | H7 | 106.3° | 120.0° |
| N | C6 | C7 | 121.3° | 120.5° |
| N | C6 | C10 | 120.9° | 120.5° |
| C6 | N | H7 | 106.3° | 120.0° |
| C6 | C7 | C8 | 119.4° | 118.4° |
| C7 | C6 | C10 | 117.7° | 119.0° |
| C6 | C7 | H8 | 120.3° | 120.9° |
| C7 | C8 | C9 | 118.6° | 119.2° |
| C8 | C7 | H8 | 120.3° | 120.8° |
| C7 | C8 | H9 | 120.7° | 120.4° |
| C8 | C9 | N1 | 123.4° | 120.9° |
| C9 | C8 | H9 | 120.7° | 120.4° |
| C8 | C9 | H10 | 118.3° | 119.5° |
| C9 | N1 | C10 | 117.4° | 121.8° |
| N1 | C9 | H10 | 118.3° | 119.5° |
| N1 | C10 | C6 | 123.6° | 120.6° |
| N1 | C10 | H11 | 118.2° | 119.7° |
| C6 | C10 | H11 | 118.2° | 119.7° |
| C4 | C11 | C12 | 121.5° | 119.9° |
| C4 | C11 | H12 | 119.3° | 120.1° |
| C11 | C12 | C1 | 120.0° | 119.7° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C12 | C11 | H12 | 119.2° | 120.0° |
| C1 | C12 | C13 | 120.4° | 120.1° |
| C12 | C13 | N2 | 121.6° | 126.3° |
| C12 | C13 | C16 | 128.4° | 126.2° |
| C13 | N2 | C14 | 105.3° | 109.6° |
| N2 | C13 | C16 | 110.0° | 107.5° |
| N2 | C14 | N3 | 113.1° | 109.5° |
| N2 | C14 | H13 | 123.5° | 125.3° |
| C14 | N3 | C15 | 126.8° | 126.4° |
| C14 | N3 | C16 | 105.7° | 107.3° |
| N3 | C14 | H13 | 123.5° | 125.3° |
| C15 | N3 | C16 | 127.5° | 126.4° |
| N3 | C15 | H15 | 109.5° | 109.5° |
| N3 | C15 | H16 | 109.4° | 109.4° |
| N3 | C15 | H14 | 109.5° | 109.5° |
| N3 | C16 | C13 | 106.0° | 106.2° |
| N3 | C16 | C17 | 125.5° | 126.9° |
| C13 | C16 | C17 | 128.5° | 126.9° |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C16 | C17 | C24 | 119.6° | 120.1° |
| C17 | C18 | C19 | 120.8° | 120.1° |
| C18 | C17 | C24 | 119.8° | 119.9° |
| C17 | C18 | H17 | 119.6° | 119.9° |
| C18 | C19 | C20 | 119.3° | 120.0° |
| C18 | C19 | H18 | 120.3° | 120.0° |
| C19 | C18 | H17 | 119.6° | 120.0° |
| C19 | C20 | N4 | 121.8° | 120.6° |
| C19 | C20 | C23 | 119.7° | 120.2° |
| C20 | C19 | H18 | 120.3° | 119.9° |
| C20 | N4 | C21 | 123.1° | 119.0° |
| N4 | C20 | C23 | 118.5° | 119.2° |
| C20 | N4 | H19 | 118.4° | 120.5° |
| N4 | C21 | O | 121.4° | 120.1° |
| N4 | C21 | C22 | 114.4° | 119.8° |
| C21 | N4 | H19 | 118.5° | 120.5° |
| O | C21 | C22 | 121.4° | 120.1° |
| C21 | C22 | O1 | 114.3° | 109.6° |
| C21 | C22 | H21 | 108.3° | 109.5° |
| C21 | C22 | H20 | 108.2° | 109.5° |
| C22 | O1 | C23 | 115.7° | 116.7° |
| O1 | C22 | H21 | 108.2° | 109.4° |
| O1 | C22 | H20 | 108.2° | 109.4° |
| O1 | C23 | C20 | 121.9° | 119.4° |
| O1 | C23 | C24 | 117.4° | 120.6° |
| C20 | C23 | C24 | 120.8° | 120.0° |
| C23 | C24 | C17 | 119.6° | 119.8° |
| C23 | C24 | H22 | 120.2° | 120.1° |
| C17 | C24 | H22 | 120.2° | 120.1° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H14 | 109.5° | 109.5° |
| H16 | C15 | H14 | 109.5° | 109.5° |
| H21 | C22 | H20 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.4° | 109.5° |
| H | C | H1 | 109.5° | 109.4° |
| H6 | C5 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C12 | 179.8° | 179.8° |
| C | C1 | C2 | C3 | 179.9° | 179.7° |
| C | C1 | C12 | C11 | 179.7° | 179.7° |
| C | C1 | C12 | C13 | 0.6° | 0.2° |
| C | C1 | C2 | H3 | 0.1° | 0.3° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C12 | C11 | 0.5° | 0.1° |
| C2 | C1 | C12 | C13 | 179.6° | 179.9° |
| C1 | C2 | C3 | H4 | 179.9° | 180.0° |
| C2 | C1 | C | H2 | 89.9° | 90.0° |
| C2 | C1 | C | H | 150.1° | 150.0° |
| C2 | C1 | C | H1 | 30.1° | 30.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | C11 | 0.1° | 0.0° |
| C3 | C2 | C1 | C12 | 0.3° | 0.0° |
| C3 | C4 | C5 | C11 | 180.0° | 180.0° |
| C3 | C4 | C5 | N | 120.3° | 90.0° |
| C3 | C4 | C11 | C12 | 0.4° | 0.0° |
| C4 | C3 | C2 | H3 | 179.9° | 180.0° |
| C3 | C4 | C11 | H12 | 179.6° | 180.0° |
| C3 | C4 | C5 | H6 | 119.2° | 150.0° |
| C3 | C4 | C5 | H5 | 0.2° | 30.0° |
| C4 | C5 | N | H6 | 120.5° | 120.0° |
| C4 | C5 | N | H5 | 120.5° | 120.0° |
| C4 | C5 | N | C6 | 96.6° | 180.0° |
| C5 | C4 | C11 | C12 | 179.7° | 179.9° |
| C5 | C4 | C3 | H4 | 0.1° | 0.0° |
| C5 | C4 | C11 | H12 | 0.3° | 0.0° |
| C4 | C5 | H6 | H5 | 118.4° | 120.0° |
| C4 | C5 | N | H7 | 141.7° | 0.0° |
| C5 | N | C6 | H7 | 121.7° | 180.0° |
| C5 | N | C6 | C7 | 24.7° | 179.4° |
| C5 | N | C6 | C10 | 155.2° | 0.0° |
| N | C5 | C4 | C11 | 59.7° | 90.0° |
| N | C5 | H6 | H5 | 118.4° | 120.0° |
| N | C6 | C7 | C10 | 179.9° | 179.4° |
| N | C6 | C7 | C8 | 179.9° | 179.4° |
| N | C6 | C10 | N1 | 180.0° | 180.0° |
| N | C6 | C7 | H8 | 0.1° | 0.4° |
| N | C6 | C10 | H11 | 0.0° | 0.0° |
| C6 | N | C5 | H6 | 23.9° | 60.0° |
| C6 | N | C5 | H5 | 142.9° | 60.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.1° | 0.2° |
| C7 | C6 | C10 | N1 | 0.1° | 0.6° |
| C6 | C7 | C8 | H9 | 179.9° | 179.7° |
| C7 | C6 | C10 | H11 | 179.9° | 179.4° |
| C7 | C6 | N | H7 | 97.0° | 0.6° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 0.0° | 0.1° |
| C8 | C7 | C6 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C8 | C9 | N1 | H10 | 180.0° | 179.9° |
| C8 | C9 | N1 | C10 | 0.0° | 0.7° |
| C9 | C8 | C7 | H8 | 179.9° | 180.0° |
| C9 | N1 | C10 | C6 | 0.1° | 1.0° |
| N1 | C9 | C8 | H9 | 180.0° | 179.9° |
| C9 | N1 | C10 | H11 | 179.9° | 179.0° |
| N1 | C10 | C6 | H11 | 180.0° | 180.0° |
| C10 | N1 | C9 | H10 | 179.9° | 179.4° |
| C10 | C6 | C7 | H8 | 180.0° | 179.8° |
| C10 | C6 | N | H7 | 83.0° | 180.0° |
| C4 | C11 | C12 | H12 | 180.0° | 179.9° |
| C4 | C11 | C12 | C1 | 0.6° | 0.1° |
| C4 | C11 | C12 | C13 | 179.6° | 179.9° |
| C11 | C4 | C3 | H4 | 179.9° | 180.0° |
| C11 | C4 | C5 | H6 | 60.9° | 30.0° |
| C11 | C4 | C5 | H5 | 179.8° | 150.0° |
| C11 | C12 | C1 | C13 | 179.0° | 179.9° |
| C11 | C12 | C13 | N2 | 114.7° | 130.9° |
| C11 | C12 | C13 | C16 | 65.2° | 48.9° |
| C1 | C12 | C13 | N2 | 66.2° | 49.0° |
| C1 | C12 | C13 | C16 | 113.9° | 131.2° |
| C12 | C1 | C2 | H3 | 179.7° | 179.9° |
| C1 | C12 | C11 | H12 | 179.4° | 180.0° |
| C12 | C1 | C | H2 | 89.9° | 90.2° |
| C12 | C1 | C | H | 30.2° | 29.8° |
| C12 | C1 | C | H1 | 150.1° | 149.7° |
| C12 | C13 | N2 | C16 | 179.9° | 179.8° |
| C12 | C13 | N2 | C14 | 179.9° | 179.8° |
| C12 | C13 | C16 | N3 | 179.9° | 180.0° |
| C12 | C13 | C16 | C17 | 0.3° | 0.0° |
| C13 | C12 | C11 | H12 | 0.4° | 0.1° |
| C13 | N2 | C14 | N3 | 0.0° | 0.4° |
| N2 | C13 | C16 | N3 | 0.2° | 0.3° |
| N2 | C13 | C16 | C17 | 179.8° | 179.7° |
| C13 | N2 | C14 | H13 | 180.0° | 179.5° |
| N2 | C14 | N3 | H13 | 180.0° | 179.9° |
| N2 | C14 | N3 | C15 | 179.9° | 179.9° |
| N2 | C14 | N3 | C16 | 0.1° | 0.2° |
| C14 | N2 | C13 | C16 | 0.2° | 0.4° |
| C14 | N3 | C15 | C16 | 180.0° | 179.7° |
| C14 | N3 | C16 | C13 | 0.2° | 0.0° |
| C14 | N3 | C16 | C17 | 179.8° | 180.0° |
| C14 | N3 | C15 | H15 | 180.0° | 90.0° |
| C14 | N3 | C15 | H16 | 60.0° | 150.0° |
| C14 | N3 | C15 | H14 | 60.0° | 30.0° |
| C15 | N3 | C16 | C13 | 179.8° | 179.7° |
| C15 | N3 | C16 | C17 | 0.2° | 0.3° |
| C15 | N3 | C14 | H13 | 0.1° | 0.1° |
| N3 | C15 | H15 | H16 | 120.0° | 120.0° |
| N3 | C15 | H15 | H14 | 120.0° | 120.0° |
| N3 | C15 | H16 | H14 | 120.0° | 120.0° |
| N3 | C16 | C13 | C17 | 179.6° | 180.0° |
| N3 | C16 | C17 | C18 | 72.9° | 125.7° |
| N3 | C16 | C17 | C24 | 107.9° | 53.7° |
| C16 | N3 | C14 | H13 | 179.9° | 179.7° |
| C16 | N3 | C15 | H15 | 0.0° | 89.7° |
| C16 | N3 | C15 | H16 | 120.0° | 30.3° |
| C16 | N3 | C15 | H14 | 120.1° | 150.3° |
| C13 | C16 | C17 | C18 | 107.6° | 54.3° |
| C13 | C16 | C17 | C24 | 71.6° | 126.3° |
| C16 | C17 | C18 | C24 | 179.2° | 179.4° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C16 | C17 | C24 | C23 | 179.9° | 179.7° |
| C16 | C17 | C24 | H22 | 0.1° | 0.3° |
| C16 | C17 | C18 | H17 | 0.3° | 0.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C17 | C24 | C23 | 0.7° | 0.9° |
| C17 | C18 | C19 | H18 | 179.8° | 179.7° |
| C18 | C17 | C24 | H22 | 179.4° | 179.7° |
| C18 | C19 | C20 | H18 | 180.0° | 179.8° |
| C18 | C19 | C20 | N4 | 179.8° | 179.7° |
| C18 | C19 | C20 | C23 | 0.1° | 0.2° |
| C19 | C18 | C17 | C24 | 0.5° | 0.6° |
| C19 | C20 | N4 | C23 | 179.7° | 179.9° |
| C19 | C20 | N4 | C21 | 179.8° | 164.5° |
| C19 | C20 | C23 | O1 | 180.0° | 179.9° |
| C19 | C20 | C23 | C24 | 0.2° | 0.0° |
| C19 | C20 | N4 | H19 | 0.2° | 15.5° |
| C20 | C19 | C18 | H17 | 179.8° | 180.0° |
| C20 | N4 | C21 | H19 | 180.0° | 180.0° |
| C20 | N4 | C21 | O | 179.8° | 178.4° |
| C20 | N4 | C21 | C22 | 18.9° | 1.6° |
| N4 | C20 | C23 | O1 | 0.2° | 0.1° |
| N4 | C20 | C23 | C24 | 179.9° | 179.9° |
| N4 | C20 | C19 | H18 | 0.3° | 0.1° |
| N4 | C21 | O | C22 | 160.0° | 180.0° |
| N4 | C21 | C22 | O1 | 37.8° | 31.3° |
| C21 | N4 | C20 | C23 | 0.1° | 15.6° |
| N4 | C21 | C22 | H21 | 82.9° | 88.7° |
| N4 | C21 | C22 | H20 | 158.5° | 151.3° |
| O | C21 | C22 | O1 | 160.9° | 148.7° |
| O | C21 | C22 | H21 | 78.4° | 91.3° |
| O | C21 | C22 | H20 | 40.2° | 28.7° |
| O | C21 | N4 | H19 | 0.2° | 1.6° |
| C21 | C22 | O1 | H21 | 120.7° | 120.0° |
| C21 | C22 | O1 | H20 | 120.7° | 120.0° |
| C21 | C22 | O1 | C23 | 38.4° | 46.5° |
| C21 | C22 | H21 | H20 | 117.8° | 120.0° |
| C22 | C21 | N4 | H19 | 161.1° | 178.4° |
| C22 | O1 | C23 | C20 | 20.4° | 32.9° |
| C22 | O1 | C23 | C24 | 159.8° | 147.1° |
| O1 | C22 | H21 | H20 | 117.8° | 119.9° |
| O1 | C23 | C20 | C24 | 179.8° | 180.0° |
| O1 | C23 | C24 | C17 | 179.7° | 179.5° |
| C23 | O1 | C22 | H21 | 82.3° | 73.6° |
| C23 | O1 | C22 | H20 | 159.2° | 166.5° |
| O1 | C23 | C24 | H22 | 0.3° | 0.1° |
| C20 | C23 | C24 | C17 | 0.5° | 0.5° |
| C23 | C20 | C19 | H18 | 180.0° | 180.0° |
| C20 | C23 | C24 | H22 | 179.5° | 180.0° |
| C23 | C20 | N4 | H19 | 179.9° | 164.4° |
| C23 | C24 | C17 | H22 | 180.0° | 179.4° |
| C24 | C17 | C18 | H17 | 179.5° | 179.4° |
| H3 | C2 | C3 | H4 | 0.1° | 0.0° |
| H8 | C7 | C8 | H9 | 0.1° | 0.0° |
| H9 | C8 | C9 | H10 | 0.0° | 0.0° |
| H15 | C15 | H16 | H14 | 120.0° | 120.0° |
| H18 | C19 | C18 | H17 | 0.2° | 0.2° |
| H2 | C | H | H1 | 120.0° | 120.0° |
| H6 | C5 | N | H7 | 97.8° | 120.0° |
| H5 | C5 | N | H7 | 21.2° | 120.0° |
