A1H7Y
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 | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.47Å | |
| C7 | N | sing | 1.35Å | 1.39Å | Aromatic |
| N | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N2 | sing | 1.40Å | 1.39Å | |
| N2 | C15 | sing | 1.35Å | 1.35Å | |
| O | C15 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C17 | sing | 1.36Å | 1.37Å | |
| C14 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C19 | sing | 1.48Å | 1.50Å | |
| C19 | O2 | doub | 1.22Å | 1.23Å | |
| N3 | C19 | sing | 1.35Å | 1.36Å | |
| C20 | N3 | sing | 1.40Å | 1.42Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.4° | 119.9° |
| C | C1 | C6 | 123.1° | 119.9° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.9° | 120.3° |
| C2 | C1 | C6 | 117.5° | 120.2° |
| C1 | C2 | H3 | 119.0° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C3 | C2 | H3 | 119.1° | 119.9° |
| C2 | C3 | H4 | 119.8° | 119.9° |
| C3 | C4 | C5 | 118.8° | 119.8° |
| C3 | C4 | C19 | 122.3° | 120.1° |
| C4 | C3 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.0° | 119.7° |
| C5 | C4 | C19 | 119.0° | 120.1° |
| C4 | C5 | H5 | 119.5° | 120.2° |
| C5 | C6 | C1 | 120.3° | 119.9° |
| C5 | C6 | C7 | 118.0° | 120.1° |
| C6 | C5 | H5 | 119.5° | 120.1° |
| C1 | C6 | C7 | 121.7° | 120.0° |
| C6 | C7 | N | 121.6° | 126.3° |
| C6 | C7 | C10 | 128.6° | 126.2° |
| C7 | N | C8 | 105.3° | 109.6° |
| N | C7 | C10 | 109.8° | 107.5° |
| N | C8 | N1 | 113.1° | 109.4° |
| N | C8 | H6 | 123.4° | 125.3° |
| C8 | N1 | C9 | 126.6° | 126.3° |
| C8 | N1 | C10 | 105.9° | 107.3° |
| N1 | C8 | H6 | 123.5° | 125.3° |
| C9 | N1 | C10 | 127.5° | 126.4° |
| N1 | C9 | H7 | 109.5° | 109.4° |
| N1 | C9 | H9 | 109.5° | 109.5° |
| N1 | C9 | H8 | 109.4° | 109.5° |
| N1 | C10 | C7 | 105.8° | 106.2° |
| N1 | C10 | C11 | 123.8° | 126.9° |
| C7 | C10 | C11 | 130.3° | 127.0° |
| C10 | C11 | C12 | 120.7° | 120.0° |
| C10 | C11 | C18 | 119.7° | 120.1° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C12 | C11 | C18 | 119.6° | 119.9° |
| C11 | C12 | H10 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C13 | C12 | H10 | 119.6° | 120.0° |
| C12 | C13 | H11 | 120.3° | 120.0° |
| C13 | C14 | N2 | 121.8° | 120.5° |
| C13 | C14 | C17 | 119.9° | 120.2° |
| C14 | C13 | H11 | 120.3° | 120.0° |
| C14 | N2 | C15 | 123.3° | 119.0° |
| N2 | C14 | C17 | 118.4° | 119.3° |
| C14 | N2 | H12 | 118.4° | 120.6° |
| N2 | C15 | O | 121.4° | 120.1° |
| N2 | C15 | C16 | 113.7° | 119.8° |
| C15 | N2 | H12 | 118.4° | 120.5° |
| O | C15 | C16 | 121.6° | 120.1° |
| C15 | C16 | O1 | 113.1° | 109.6° |
| C15 | C16 | H14 | 108.6° | 109.4° |
| C15 | C16 | H13 | 108.5° | 109.4° |
| C16 | O1 | C17 | 115.5° | 116.7° |
| O1 | C16 | H14 | 108.5° | 109.5° |
| O1 | C16 | H13 | 108.5° | 109.4° |
| O1 | C17 | C14 | 121.5° | 119.4° |
| O1 | C17 | C18 | 117.7° | 120.6° |
| C14 | C17 | C18 | 120.8° | 120.0° |
| C17 | C18 | C11 | 119.6° | 119.8° |
| C17 | C18 | H15 | 120.2° | 120.1° |
| C11 | C18 | H15 | 120.2° | 120.1° |
| C4 | C19 | O2 | 120.7° | 120.0° |
| C4 | C19 | N3 | 115.8° | 120.0° |
| O2 | C19 | N3 | 123.5° | 120.0° |
| C19 | N3 | C20 | 127.6° | 120.0° |
| C19 | N3 | H16 | 116.2° | 120.0° |
| N3 | C20 | C21 | 118.8° | 120.0° |
| N3 | C20 | C25 | 121.9° | 120.1° |
| C20 | N3 | H16 | 116.2° | 120.0° |
| C20 | C21 | C22 | 120.0° | 119.9° |
| C21 | C20 | C25 | 119.3° | 119.9° |
| C20 | C21 | H17 | 120.0° | 120.1° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C22 | C21 | H17 | 120.0° | 120.0° |
| C21 | C22 | H18 | 119.7° | 120.0° |
| C22 | C23 | C24 | 119.8° | 120.1° |
| C23 | C22 | H18 | 119.7° | 120.0° |
| C22 | C23 | H19 | 120.1° | 119.9° |
| C23 | C24 | C25 | 120.5° | 120.1° |
| C23 | C24 | H20 | 119.7° | 119.9° |
| C24 | C23 | H19 | 120.1° | 119.9° |
| C24 | C25 | C20 | 119.9° | 119.9° |
| C25 | C24 | H20 | 119.7° | 120.0° |
| C24 | C25 | H21 | 120.1° | 120.0° |
| C20 | C25 | H21 | 120.1° | 120.1° |
| H7 | C9 | H9 | 109.4° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C9 | H8 | 109.5° | 109.5° |
| H14 | C16 | H13 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 179.9° | 179.8° |
| C | C1 | C2 | C3 | 179.9° | 179.7° |
| C | C1 | C6 | C5 | 179.8° | 179.8° |
| C | C1 | C6 | C7 | 0.4° | 0.2° |
| C | C1 | C2 | H3 | 0.1° | 0.2° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C1 | C2 | C3 | H4 | 179.9° | 180.0° |
| C2 | C1 | C | H2 | 90.0° | 87.4° |
| C2 | C1 | C | H1 | 150.0° | 152.6° |
| C2 | C1 | C | H | 30.0° | 32.7° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | C6 | 0.0° | 0.1° |
| C2 | C3 | C4 | C19 | 179.6° | 180.0° |
| C3 | C4 | C5 | C19 | 179.5° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C19 | O2 | 26.5° | 180.0° |
| C3 | C4 | C19 | N3 | 153.6° | 0.0° |
| C4 | C3 | C2 | H3 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C5 | C4 | C19 | O2 | 153.0° | 0.1° |
| C5 | C4 | C19 | N3 | 26.9° | 179.9° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C5 | C6 | C1 | C7 | 179.4° | 180.0° |
| C5 | C6 | C7 | N | 110.1° | 130.2° |
| C5 | C6 | C7 | C10 | 68.3° | 50.1° |
| C6 | C5 | C4 | C19 | 179.9° | 180.0° |
| C1 | C6 | C7 | N | 70.5° | 49.8° |
| C1 | C6 | C7 | C10 | 111.1° | 129.9° |
| C6 | C1 | C2 | H3 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C1 | C | H2 | 90.0° | 92.8° |
| C6 | C1 | C | H1 | 30.0° | 27.2° |
| C6 | C1 | C | H | 150.0° | 147.2° |
| C6 | C7 | N | C10 | 178.7° | 179.8° |
| C6 | C7 | N | C8 | 179.3° | 179.8° |
| C6 | C7 | C10 | N1 | 179.2° | 180.0° |
| C6 | C7 | C10 | C11 | 1.4° | 0.0° |
| C7 | C6 | C5 | H5 | 0.1° | 0.0° |
| C7 | N | C8 | N1 | 0.4° | 0.4° |
| N | C7 | C10 | N1 | 0.6° | 0.2° |
| N | C7 | C10 | C11 | 180.0° | 179.8° |
| C7 | N | C8 | H6 | 179.6° | 179.5° |
| N | C8 | N1 | H6 | 180.0° | 180.0° |
| N | C8 | N1 | C9 | 179.9° | 180.0° |
| N | C8 | N1 | C10 | 0.0° | 0.3° |
| C8 | N | C7 | C10 | 0.6° | 0.4° |
| C8 | N1 | C9 | C10 | 179.9° | 179.6° |
| C8 | N1 | C10 | C7 | 0.4° | 0.1° |
| C8 | N1 | C10 | C11 | 179.8° | 180.0° |
| C8 | N1 | C9 | H7 | 180.0° | 90.0° |
| C8 | N1 | C9 | H9 | 60.0° | 150.0° |
| C8 | N1 | C9 | H8 | 60.0° | 30.0° |
| C9 | N1 | C10 | C7 | 179.7° | 179.7° |
| C9 | N1 | C10 | C11 | 0.3° | 0.3° |
| C9 | N1 | C8 | H6 | 0.1° | 0.0° |
| N1 | C9 | H7 | H9 | 120.0° | 120.0° |
| N1 | C9 | H7 | H8 | 120.0° | 120.0° |
| N1 | C9 | H9 | H8 | 120.0° | 120.1° |
| N1 | C10 | C7 | C11 | 179.3° | 180.0° |
| N1 | C10 | C11 | C12 | 73.0° | 125.9° |
| N1 | C10 | C11 | C18 | 106.9° | 54.4° |
| C10 | N1 | C8 | H6 | 180.0° | 179.7° |
| C10 | N1 | C9 | H7 | 0.1° | 90.4° |
| C10 | N1 | C9 | H9 | 120.1° | 29.6° |
| C10 | N1 | C9 | H8 | 119.9° | 149.6° |
| C7 | C10 | C11 | C12 | 107.7° | 54.0° |
| C7 | C10 | C11 | C18 | 72.3° | 125.6° |
| C10 | C11 | C12 | C18 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C10 | C11 | C18 | C17 | 179.7° | 179.7° |
| C10 | C11 | C12 | H10 | 0.3° | 0.0° |
| C10 | C11 | C18 | H15 | 0.2° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C18 | C17 | 0.2° | 0.6° |
| C11 | C12 | C13 | H11 | 179.7° | 180.0° |
| C12 | C11 | C18 | H15 | 179.8° | 179.7° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | N2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C17 | 0.3° | 0.0° |
| C13 | C12 | C11 | C18 | 0.2° | 0.3° |
| C13 | C14 | N2 | C17 | 179.7° | 179.9° |
| C13 | C14 | N2 | C15 | 179.5° | 164.5° |
| C13 | C14 | C17 | O1 | 180.0° | 179.8° |
| C13 | C14 | C17 | C18 | 0.3° | 0.4° |
| C14 | C13 | C12 | H10 | 179.7° | 180.0° |
| C13 | C14 | N2 | H12 | 0.4° | 15.6° |
| C14 | N2 | C15 | H12 | 180.0° | 179.9° |
| C14 | N2 | C15 | O | 180.0° | 178.3° |
| C14 | N2 | C15 | C16 | 20.4° | 1.7° |
| N2 | C14 | C17 | O1 | 0.2° | 0.1° |
| N2 | C14 | C17 | C18 | 180.0° | 179.7° |
| N2 | C14 | C13 | H11 | 0.0° | 0.0° |
| N2 | C15 | O | C16 | 158.1° | 180.0° |
| N2 | C15 | C16 | O1 | 40.9° | 31.4° |
| C15 | N2 | C14 | C17 | 0.2° | 15.5° |
| N2 | C15 | C16 | H14 | 79.6° | 88.7° |
| N2 | C15 | C16 | H13 | 161.4° | 151.4° |
| O | C15 | C16 | O1 | 159.5° | 148.6° |
| O | C15 | C16 | H14 | 80.0° | 91.3° |
| O | C15 | C16 | H13 | 38.9° | 28.6° |
| O | C15 | N2 | H12 | 0.1° | 1.6° |
| C15 | C16 | O1 | H14 | 120.6° | 120.0° |
| C15 | C16 | O1 | H13 | 120.5° | 120.0° |
| C15 | C16 | O1 | C17 | 42.0° | 46.5° |
| C15 | C16 | H14 | H13 | 118.3° | 119.9° |
| C16 | C15 | N2 | H12 | 159.6° | 178.4° |
| C16 | O1 | C17 | C14 | 22.5° | 32.9° |
| C16 | O1 | C17 | C18 | 157.7° | 147.3° |
| O1 | C16 | H14 | H13 | 118.3° | 119.9° |
| O1 | C17 | C14 | C18 | 179.8° | 179.8° |
| O1 | C17 | C18 | C11 | 180.0° | 179.6° |
| C17 | O1 | C16 | H14 | 78.5° | 73.5° |
| C17 | O1 | C16 | H13 | 162.6° | 166.5° |
| O1 | C17 | C18 | H15 | 0.0° | 0.1° |
| C14 | C17 | C18 | C11 | 0.2° | 0.6° |
| C17 | C14 | C13 | H11 | 179.7° | 180.0° |
| C14 | C17 | C18 | H15 | 179.8° | 179.7° |
| C17 | C14 | N2 | H12 | 179.8° | 164.5° |
| C17 | C18 | C11 | H15 | 180.0° | 179.7° |
| C18 | C11 | C12 | H10 | 179.8° | 179.7° |
| C4 | C19 | O2 | N3 | 179.9° | 180.0° |
| C4 | C19 | N3 | C20 | 179.1° | 175.4° |
| C19 | C4 | C3 | H4 | 0.4° | 0.1° |
| C4 | C19 | N3 | H16 | 0.9° | 4.7° |
| C19 | C4 | C5 | H5 | 0.1° | 0.0° |
| O2 | C19 | N3 | C20 | 0.8° | 4.6° |
| O2 | C19 | N3 | H16 | 179.2° | 175.3° |
| C19 | N3 | C20 | H16 | 180.0° | 179.9° |
| C19 | N3 | C20 | C21 | 179.8° | 144.6° |
| C19 | N3 | C20 | C25 | 0.3° | 35.6° |
| N3 | C20 | C21 | C25 | 179.9° | 179.8° |
| N3 | C20 | C21 | C22 | 179.9° | 180.0° |
| N3 | C20 | C25 | C24 | 179.8° | 180.0° |
| N3 | C20 | C21 | H17 | 0.1° | 0.1° |
| N3 | C20 | C25 | H21 | 0.2° | 0.0° |
| C20 | C21 | C22 | H17 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C21 | C20 | C25 | C24 | 0.1° | 0.2° |
| C20 | C21 | C22 | H18 | 180.0° | 180.0° |
| C21 | C20 | N3 | H16 | 0.2° | 35.5° |
| C21 | C20 | C25 | H21 | 179.9° | 179.8° |
| C21 | C22 | C23 | H18 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.0° | 0.3° |
| C22 | C21 | C20 | C25 | 0.0° | 0.2° |
| C21 | C22 | C23 | H19 | 180.0° | 180.0° |
| C22 | C23 | C24 | H19 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C23 | C22 | C21 | H17 | 180.0° | 180.0° |
| C22 | C23 | C24 | H20 | 179.9° | 179.7° |
| C23 | C24 | C25 | H20 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 0.2° | 0.0° |
| C24 | C23 | C22 | H18 | 179.9° | 179.8° |
| C23 | C24 | C25 | H21 | 179.8° | 180.0° |
| C24 | C25 | C20 | H21 | 180.0° | 180.0° |
| C25 | C24 | C23 | H19 | 179.9° | 180.0° |
| C25 | C20 | C21 | H17 | 180.0° | 179.8° |
| C20 | C25 | C24 | H20 | 179.8° | 180.0° |
| C25 | C20 | N3 | H16 | 179.7° | 144.3° |
| H3 | C2 | C3 | H4 | 0.1° | 0.1° |
| H7 | C9 | H9 | H8 | 120.0° | 120.0° |
| H10 | C12 | C13 | H11 | 0.3° | 0.0° |
| H17 | C21 | C22 | H18 | 0.0° | 0.1° |
| H18 | C22 | C23 | H19 | 0.0° | 0.1° |
| H20 | C24 | C25 | H21 | 0.2° | 0.0° |
| H20 | C24 | C23 | H19 | 0.1° | 0.0° |
| H2 | C | H1 | H | 120.0° | 120.0° |
