A1H76
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 | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.48Å | |
| C4 | C6 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| F | C21 | sing | 1.35Å | 1.36Å | |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C11 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.22Å | |
| C7 | N | sing | 1.34Å | 1.36Å | |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.47Å | 1.47Å | |
| C6 | C16 | sing | 1.51Å | 1.54Å | |
| C11 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C23 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C8 | sing | 1.46Å | 1.45Å | |
| N1 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C16 | sing | 1.35Å | 1.33Å | |
| N3 | C17 | sing | 1.46Å | 1.46Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | O1 | doub | 1.21Å | 1.23Å | |
| 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 | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.08Å | 1.08Å | |
| N1 | 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° | 119.8° |
| C1 | C | H18 | 119.9° | 120.0° |
| C1 | C2 | C3 | 119.0° | 119.8° |
| C2 | C1 | H1 | 119.8° | 119.8° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C | C5 | C4 | 119.7° | 120.0° |
| C | C5 | H17 | 120.2° | 120.0° |
| C5 | C | H18 | 119.8° | 119.9° |
| C2 | C3 | C4 | 120.6° | 119.4° |
| C2 | C3 | C7 | 130.3° | 132.3° |
| C3 | C2 | H2 | 120.5° | 120.2° |
| C5 | C4 | C3 | 120.0° | 120.3° |
| C5 | C4 | C6 | 130.7° | 133.3° |
| C4 | C5 | H17 | 120.2° | 120.0° |
| C4 | C3 | C7 | 109.1° | 108.3° |
| C3 | C4 | C6 | 109.3° | 106.4° |
| C3 | C7 | O | 128.6° | 124.9° |
| C3 | C7 | N | 106.3° | 110.3° |
| C4 | C6 | N | 101.8° | 106.3° |
| C4 | C6 | C16 | 109.0° | 110.0° |
| C4 | C6 | H16 | 111.1° | 110.2° |
| C15 | C14 | C13 | 119.0° | 119.7° |
| C14 | C15 | N2 | 124.1° | 121.3° |
| C15 | C14 | H7 | 120.5° | 120.2° |
| C14 | C15 | H8 | 118.0° | 119.4° |
| C14 | C13 | C12 | 116.9° | 118.3° |
| C14 | C13 | H6 | 121.6° | 120.9° |
| C13 | C14 | H7 | 120.5° | 120.2° |
| C15 | N2 | C11 | 118.0° | 121.4° |
| N2 | C15 | H8 | 118.0° | 119.3° |
| F | C21 | C22 | 118.6° | 120.0° |
| F | C21 | C20 | 118.5° | 120.0° |
| C21 | C22 | C23 | 118.2° | 120.0° |
| C22 | C21 | C20 | 122.9° | 120.0° |
| C21 | C22 | H11 | 120.9° | 120.0° |
| C22 | C23 | C18 | 121.1° | 120.0° |
| C23 | C22 | H11 | 120.9° | 120.0° |
| C22 | C23 | H12 | 119.4° | 120.0° |
| C13 | C12 | C11 | 122.0° | 118.9° |
| C13 | C12 | N1 | 132.1° | 133.8° |
| C12 | C13 | H6 | 121.5° | 120.8° |
| N2 | C11 | C12 | 120.0° | 120.4° |
| N2 | C11 | C10 | 131.0° | 133.8° |
| O | C7 | N | 125.1° | 124.9° |
| C7 | N | C6 | 113.6° | 108.8° |
| C7 | N | C8 | 123.5° | 125.6° |
| C21 | C20 | C19 | 118.2° | 120.0° |
| C21 | C20 | H10 | 120.9° | 120.0° |
| C11 | C12 | N1 | 105.9° | 107.3° |
| C12 | C11 | C10 | 109.0° | 105.8° |
| C12 | N1 | C9 | 111.2° | 109.8° |
| C12 | N1 | H19 | 124.4° | 125.0° |
| N | C6 | C16 | 112.0° | 110.1° |
| C6 | N | C8 | 122.9° | 125.6° |
| N | C6 | H16 | 111.8° | 110.1° |
| C6 | C16 | N3 | 116.5° | 120.0° |
| C6 | C16 | O1 | 120.5° | 120.0° |
| C16 | C6 | H16 | 110.8° | 110.1° |
| C11 | C10 | C9 | 106.2° | 107.1° |
| C11 | C10 | H5 | 126.9° | 126.5° |
| C23 | C18 | C19 | 118.5° | 120.1° |
| C23 | C18 | C17 | 120.8° | 120.0° |
| C18 | C23 | H12 | 119.4° | 120.0° |
| N | C8 | C9 | 112.7° | 109.5° |
| N | C8 | H3 | 108.7° | 109.5° |
| N | C8 | H4 | 108.7° | 109.5° |
| N1 | C9 | C10 | 107.7° | 110.0° |
| N1 | C9 | C8 | 121.4° | 125.0° |
| C9 | N1 | H19 | 124.4° | 125.1° |
| C10 | C9 | C8 | 130.9° | 125.0° |
| C9 | C10 | H5 | 126.9° | 126.4° |
| C9 | C8 | H3 | 108.6° | 109.5° |
| C9 | C8 | H4 | 108.6° | 109.5° |
| C20 | C19 | C18 | 121.1° | 120.0° |
| C20 | C19 | H9 | 119.4° | 120.0° |
| C19 | C20 | H10 | 120.9° | 120.0° |
| C16 | N3 | C17 | 122.1° | 120.0° |
| N3 | C16 | O1 | 123.0° | 120.0° |
| C16 | N3 | H15 | 118.9° | 120.0° |
| N3 | C17 | C18 | 113.6° | 109.5° |
| N3 | C17 | H13 | 108.4° | 109.5° |
| N3 | C17 | H14 | 108.4° | 109.5° |
| C17 | N3 | H15 | 118.9° | 120.0° |
| C19 | C18 | C17 | 120.7° | 119.9° |
| C18 | C19 | H9 | 119.5° | 120.0° |
| C18 | C17 | H13 | 108.4° | 109.5° |
| C18 | C17 | H14 | 108.5° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
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 | H18 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C | C5 | C4 | 0.0° | 0.0° |
| C | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C | C5 | H17 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C7 | 179.9° | 180.0° |
| C2 | C1 | C | H18 | 179.8° | 180.0° |
| C | C5 | C4 | H17 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 0.1° | 0.0° |
| C | C5 | C4 | C6 | 179.6° | 179.9° |
| C5 | C | C1 | H1 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| C2 | C3 | C4 | C6 | 179.7° | 180.0° |
| C2 | C3 | C7 | O | 0.2° | 0.0° |
| C2 | C3 | C7 | N | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C5 | C4 | C3 | C6 | 179.6° | 179.9° |
| C5 | C4 | C3 | C7 | 179.9° | 180.0° |
| C5 | C4 | C6 | N | 179.7° | 180.0° |
| C5 | C4 | C6 | C16 | 61.9° | 60.9° |
| C5 | C4 | C6 | H16 | 60.5° | 60.7° |
| C4 | C5 | C | H18 | 180.0° | 180.0° |
| C4 | C3 | C7 | O | 179.7° | 180.0° |
| C4 | C3 | C7 | N | 0.3° | 0.0° |
| C3 | C4 | C6 | N | 0.7° | 0.1° |
| C3 | C4 | C6 | C16 | 117.7° | 119.2° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C6 | H16 | 119.9° | 119.2° |
| C3 | C4 | C5 | H17 | 179.9° | 180.0° |
| C7 | C3 | C4 | C6 | 0.3° | 0.1° |
| C3 | C7 | O | N | 179.4° | 180.0° |
| C3 | C7 | N | C6 | 0.8° | 0.0° |
| C3 | C7 | N | C8 | 179.3° | 180.0° |
| C7 | C3 | C2 | H2 | 0.1° | 0.0° |
| C4 | C6 | N | C7 | 1.0° | 0.0° |
| C4 | C6 | N | C16 | 116.3° | 119.1° |
| C4 | C6 | N | H16 | 118.7° | 119.3° |
| C4 | C6 | C16 | H16 | 122.6° | 121.6° |
| C4 | C6 | N | C8 | 179.4° | 180.0° |
| C4 | C6 | C16 | N3 | 84.2° | 63.2° |
| C4 | C6 | C16 | O1 | 95.7° | 116.8° |
| C6 | C4 | C5 | H17 | 0.4° | 0.1° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C14 | C15 | N2 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | N2 | C11 | 0.1° | 0.0° |
| C15 | C14 | C13 | H6 | 179.9° | 180.0° |
| C13 | C14 | C15 | N2 | 0.1° | 0.1° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | N1 | 179.9° | 179.7° |
| C13 | C14 | C15 | H8 | 179.9° | 180.0° |
| C15 | N2 | C11 | C12 | 0.1° | 0.0° |
| C15 | N2 | C11 | C10 | 180.0° | 180.0° |
| N2 | C15 | C14 | H7 | 179.9° | 180.0° |
| F | C21 | C22 | C20 | 179.9° | 180.0° |
| F | C21 | C22 | C23 | 179.9° | 179.9° |
| F | C21 | C20 | C19 | 180.0° | 180.0° |
| F | C21 | C20 | H10 | 0.0° | 0.0° |
| F | C21 | C22 | H11 | 0.1° | 0.0° |
| C21 | C22 | C23 | H11 | 180.0° | 179.9° |
| C21 | C22 | C23 | C18 | 0.1° | 0.2° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H10 | 179.9° | 179.9° |
| C21 | C22 | C23 | H12 | 179.9° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.1° |
| C22 | C23 | C18 | H12 | 180.0° | 179.9° |
| C22 | C23 | C18 | C19 | 0.2° | 0.4° |
| C22 | C23 | C18 | C17 | 179.8° | 180.0° |
| C13 | C12 | C11 | N2 | 0.1° | 0.0° |
| C13 | C12 | C11 | N1 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C13 | C12 | N1 | C9 | 179.6° | 179.9° |
| C12 | C13 | C14 | H7 | 179.9° | 180.0° |
| C13 | C12 | N1 | H19 | 0.4° | 0.3° |
| N2 | C11 | C12 | C10 | 179.9° | 180.0° |
| N2 | C11 | C12 | N1 | 179.9° | 179.7° |
| N2 | C11 | C10 | C9 | 179.7° | 180.0° |
| N2 | C11 | C10 | H5 | 0.3° | 0.0° |
| C11 | N2 | C15 | H8 | 179.9° | 180.0° |
| O | C7 | N | C6 | 179.7° | 180.0° |
| O | C7 | N | C8 | 1.3° | 0.0° |
| C7 | N | C6 | C8 | 178.5° | 180.0° |
| C7 | N | C6 | C16 | 115.3° | 119.2° |
| C7 | N | C8 | C9 | 114.5° | 90.0° |
| C7 | N | C8 | H3 | 125.0° | 30.0° |
| C7 | N | C8 | H4 | 5.9° | 150.0° |
| C7 | N | C6 | H16 | 119.7° | 119.3° |
| C21 | C20 | C19 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.2° |
| C21 | C20 | C19 | H9 | 179.8° | 180.0° |
| C20 | C21 | C22 | H11 | 179.9° | 180.0° |
| C11 | C12 | N1 | C9 | 0.4° | 0.4° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C12 | C11 | C10 | H5 | 179.6° | 180.0° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C11 | C12 | N1 | H19 | 179.5° | 179.9° |
| N1 | C12 | C11 | C10 | 0.0° | 0.3° |
| C12 | N1 | C9 | H19 | 180.0° | 179.7° |
| C12 | N1 | C9 | C10 | 0.7° | 0.4° |
| C12 | N1 | C9 | C8 | 179.3° | 179.9° |
| N1 | C12 | C13 | H6 | 0.1° | 0.3° |
| N | C6 | C16 | H16 | 125.6° | 121.6° |
| C6 | N | C8 | C9 | 67.1° | 90.0° |
| N | C6 | C16 | N3 | 164.0° | 180.0° |
| N | C6 | C16 | O1 | 16.1° | 0.1° |
| C6 | N | C8 | H3 | 53.3° | 150.0° |
| C6 | N | C8 | H4 | 172.4° | 30.0° |
| C16 | C6 | N | C8 | 63.2° | 60.9° |
| C6 | C16 | N3 | O1 | 179.9° | 179.9° |
| C6 | C16 | N3 | C17 | 158.1° | 180.0° |
| C6 | C16 | N3 | H15 | 21.9° | 0.1° |
| C11 | C10 | C9 | N1 | 0.6° | 0.2° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.0° | 180.0° |
| C23 | C18 | C19 | C20 | 0.2° | 0.5° |
| C23 | C18 | C17 | N3 | 58.7° | 89.9° |
| C23 | C18 | C19 | C17 | 179.7° | 179.5° |
| C23 | C18 | C19 | H9 | 179.8° | 179.8° |
| C18 | C23 | C22 | H11 | 179.9° | 179.8° |
| C23 | C18 | C17 | H13 | 61.9° | 150.0° |
| C23 | C18 | C17 | H14 | 179.3° | 30.0° |
| N | C8 | C9 | N1 | 111.7° | 85.3° |
| N | C8 | C9 | C10 | 70.1° | 95.0° |
| N | C8 | C9 | H3 | 120.5° | 120.0° |
| N | C8 | C9 | H4 | 120.5° | 120.0° |
| N | C8 | H3 | H4 | 118.5° | 120.0° |
| C8 | N | C6 | H16 | 61.8° | 60.7° |
| N1 | C9 | C10 | C8 | 178.4° | 179.7° |
| N1 | C9 | C8 | H3 | 127.8° | 34.7° |
| N1 | C9 | C8 | H4 | 8.8° | 154.7° |
| N1 | C9 | C10 | H5 | 179.4° | 179.8° |
| C10 | C9 | C8 | H3 | 50.4° | 145.0° |
| C10 | C9 | C8 | H4 | 169.5° | 25.0° |
| C10 | C9 | N1 | H19 | 179.3° | 179.9° |
| C9 | C8 | H3 | H4 | 118.5° | 120.0° |
| C8 | C9 | C10 | H5 | 1.0° | 0.0° |
| C8 | C9 | N1 | H19 | 0.7° | 0.2° |
| C20 | C19 | C18 | H9 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 179.9° | 180.0° |
| C16 | N3 | C17 | H15 | 180.0° | 179.9° |
| C16 | N3 | C17 | C18 | 144.3° | 179.9° |
| C16 | N3 | C17 | H13 | 23.7° | 60.1° |
| C16 | N3 | C17 | H14 | 95.1° | 60.0° |
| N3 | C16 | C6 | H16 | 38.4° | 58.4° |
| N3 | C17 | C18 | C19 | 121.6° | 90.5° |
| N3 | C17 | C18 | H13 | 120.6° | 120.0° |
| N3 | C17 | C18 | H14 | 120.6° | 120.0° |
| C17 | N3 | C16 | O1 | 21.7° | 0.1° |
| N3 | C17 | H13 | H14 | 118.1° | 120.0° |
| C18 | C19 | C20 | H10 | 179.8° | 179.8° |
| C19 | C18 | C23 | H12 | 179.8° | 179.7° |
| C19 | C18 | C17 | H13 | 117.8° | 29.5° |
| C19 | C18 | C17 | H14 | 1.0° | 149.5° |
| C17 | C18 | C19 | H9 | 0.1° | 0.2° |
| C17 | C18 | C23 | H12 | 0.2° | 0.2° |
| C18 | C17 | H13 | H14 | 118.2° | 120.0° |
| C18 | C17 | N3 | H15 | 35.7° | 0.0° |
| O1 | C16 | N3 | H15 | 158.3° | 180.0° |
| O1 | C16 | C6 | H16 | 141.7° | 121.5° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H1 | C1 | C | H18 | 0.2° | 0.2° |
| H6 | C13 | C14 | H7 | 0.1° | 0.0° |
| H7 | C14 | C15 | H8 | 0.1° | 0.0° |
| H9 | C19 | C20 | H10 | 0.2° | 0.0° |
| H11 | C22 | C23 | H12 | 0.1° | 0.1° |
| H13 | C17 | N3 | H15 | 156.3° | 120.0° |
| H14 | C17 | N3 | H15 | 84.9° | 119.9° |
| H17 | C5 | C | H18 | 0.0° | 0.0° |
