8HY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| O1 | C7 | doub | 1.22Å | 1.23Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| C7 | C4 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.39Å | 1.42Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| N | C | sing | 1.35Å | 1.37Å | |
| C | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C24 | sing | 1.36Å | 1.47Å | Aromatic |
| N2 | C17 | sing | 1.36Å | 1.46Å | Aromatic |
| C24 | C23 | doub | 1.37Å | 1.50Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.50Å | Aromatic |
| C23 | C18 | sing | 1.48Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| N | H22 | sing | 0.97Å | 1.00Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H9 | 119.9° | 120.0° |
| C15 | C14 | H18 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H8 | 119.9° | 120.0° |
| C13 | C14 | H18 | 120.2° | 120.0° |
| C15 | C16 | C11 | 120.8° | 120.0° |
| C16 | C15 | H9 | 119.9° | 120.0° |
| C15 | C16 | H17 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C12 | C13 | H8 | 119.9° | 120.1° |
| C13 | C12 | H19 | 119.6° | 119.9° |
| C16 | C11 | C12 | 118.4° | 120.0° |
| C16 | C11 | C10 | 121.1° | 120.0° |
| C11 | C16 | H17 | 119.6° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.0° |
| C11 | C12 | H19 | 119.6° | 120.0° |
| C11 | C10 | C9 | 118.0° | 109.5° |
| C11 | C10 | H6 | 107.3° | 109.5° |
| C11 | C10 | H7 | 107.3° | 109.5° |
| C10 | C9 | C8 | 113.6° | 109.5° |
| C9 | C10 | H6 | 107.3° | 109.5° |
| C9 | C10 | H7 | 107.3° | 109.5° |
| C10 | C9 | H15 | 108.4° | 109.5° |
| C10 | C9 | H16 | 108.4° | 109.5° |
| C9 | C8 | N1 | 114.7° | 109.5° |
| C9 | C8 | H4 | 108.1° | 109.5° |
| C9 | C8 | H5 | 108.1° | 109.5° |
| C8 | C9 | H15 | 108.4° | 109.4° |
| C8 | C9 | H16 | 108.5° | 109.5° |
| C8 | N1 | C7 | 124.2° | 120.0° |
| C8 | N1 | H1 | 117.9° | 120.0° |
| N1 | C8 | H4 | 108.2° | 109.4° |
| N1 | C8 | H5 | 108.1° | 109.5° |
| O1 | C7 | N1 | 122.0° | 120.0° |
| O1 | C7 | C4 | 120.9° | 120.0° |
| N1 | C7 | C4 | 117.0° | 120.0° |
| C7 | N1 | H1 | 117.9° | 120.0° |
| C7 | C4 | C5 | 118.4° | 120.1° |
| C7 | C4 | C3 | 123.4° | 120.1° |
| C5 | C4 | C3 | 118.1° | 119.9° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| C4 | C3 | C2 | 120.7° | 119.9° |
| C4 | C3 | H20 | 119.6° | 120.1° |
| C5 | C6 | C1 | 120.4° | 120.1° |
| C6 | C5 | H2 | 119.6° | 120.1° |
| C5 | C6 | H3 | 119.8° | 119.9° |
| C3 | C2 | C1 | 120.2° | 120.1° |
| C2 | C3 | H20 | 119.6° | 120.0° |
| C3 | C2 | H21 | 119.9° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.2° |
| C6 | C1 | N | 120.6° | 119.9° |
| C1 | C6 | H3 | 119.8° | 120.0° |
| C2 | C1 | N | 120.4° | 120.0° |
| C1 | C2 | H21 | 119.9° | 119.9° |
| C1 | N | C | 127.8° | 120.0° |
| C1 | N | H22 | 116.1° | 120.0° |
| O | C | N | 125.4° | 120.0° |
| O | C | N2 | 121.7° | 120.0° |
| N | C | N2 | 112.7° | 120.0° |
| C | N | H22 | 116.1° | 120.0° |
| C | N2 | C24 | 112.2° | 124.7° |
| C | N2 | C17 | 124.6° | 124.7° |
| C24 | N2 | C17 | 113.4° | 110.7° |
| N2 | C24 | C23 | 102.6° | 108.5° |
| N2 | C24 | H14 | 128.7° | 125.7° |
| N2 | C17 | C18 | 102.7° | 108.5° |
| N2 | C17 | H10 | 128.7° | 125.7° |
| C24 | C23 | C18 | 110.5° | 106.1° |
| C24 | C23 | C22 | 129.6° | 135.3° |
| C23 | C24 | H14 | 128.7° | 125.7° |
| C17 | C18 | C23 | 110.7° | 106.1° |
| C17 | C18 | C19 | 129.3° | 135.2° |
| C18 | C17 | H10 | 128.7° | 125.8° |
| C18 | C23 | C22 | 119.9° | 118.6° |
| C23 | C18 | C19 | 120.0° | 118.6° |
| C23 | C22 | C21 | 120.0° | 119.5° |
| C23 | C22 | H13 | 120.0° | 120.3° |
| C18 | C19 | C20 | 119.9° | 119.5° |
| C18 | C19 | H23 | 120.0° | 120.3° |
| C22 | C21 | C20 | 120.1° | 121.9° |
| C22 | C21 | H12 | 119.9° | 119.1° |
| C21 | C22 | H13 | 120.0° | 120.2° |
| C19 | C20 | C21 | 120.1° | 121.9° |
| C19 | C20 | H11 | 119.9° | 119.1° |
| C20 | C19 | H23 | 120.1° | 120.2° |
| C21 | C20 | H11 | 119.9° | 119.0° |
| C20 | C21 | H12 | 120.0° | 119.0° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H18 | 180.0° | 179.9° |
| C14 | C15 | C16 | H9 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | C11 | 0.6° | 0.3° |
| C15 | C14 | C13 | H8 | 180.0° | 179.8° |
| C14 | C15 | C16 | H17 | 179.4° | 179.7° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.4° | 0.3° |
| C13 | C14 | C15 | H9 | 179.5° | 179.8° |
| C14 | C13 | C12 | H19 | 179.6° | 179.7° |
| C15 | C16 | C11 | H17 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.2° | 0.5° |
| C15 | C16 | C11 | C10 | 179.4° | 180.0° |
| C16 | C15 | C14 | H18 | 179.5° | 180.0° |
| C13 | C12 | C11 | C16 | 0.3° | 0.5° |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.0° | 180.0° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C16 | C11 | C12 | C10 | 179.2° | 179.5° |
| C16 | C11 | C10 | C9 | 39.0° | 90.0° |
| C16 | C11 | C10 | H6 | 160.2° | 30.0° |
| C16 | C11 | C10 | H7 | 82.2° | 150.0° |
| C11 | C16 | C15 | H9 | 179.4° | 180.0° |
| C16 | C11 | C12 | H19 | 179.8° | 179.5° |
| C12 | C11 | C10 | C9 | 141.8° | 89.5° |
| C12 | C11 | C10 | H6 | 20.6° | 150.5° |
| C12 | C11 | C10 | H7 | 97.0° | 30.6° |
| C11 | C12 | C13 | H8 | 179.6° | 180.0° |
| C12 | C11 | C16 | H17 | 179.8° | 179.5° |
| C11 | C10 | C9 | H6 | 121.2° | 120.0° |
| C11 | C10 | C9 | H7 | 121.2° | 120.0° |
| C11 | C10 | C9 | C8 | 142.7° | 180.0° |
| C11 | C10 | H6 | H7 | 116.1° | 120.0° |
| C11 | C10 | C9 | H15 | 96.7° | 60.0° |
| C11 | C10 | C9 | H16 | 22.1° | 60.1° |
| C10 | C11 | C16 | H17 | 0.6° | 0.0° |
| C10 | C11 | C12 | H19 | 1.0° | 0.0° |
| C10 | C9 | C8 | H15 | 120.6° | 120.0° |
| C10 | C9 | C8 | H16 | 120.6° | 120.0° |
| C10 | C9 | C8 | N1 | 43.3° | 180.0° |
| C10 | C9 | C8 | H4 | 164.1° | 60.0° |
| C10 | C9 | C8 | H5 | 77.5° | 60.0° |
| C9 | C10 | H6 | H7 | 116.1° | 120.0° |
| C10 | C9 | H15 | H16 | 118.1° | 120.0° |
| C9 | C8 | N1 | H4 | 120.8° | 120.0° |
| C9 | C8 | N1 | H5 | 120.8° | 120.0° |
| C9 | C8 | N1 | C7 | 58.8° | 180.0° |
| C9 | C8 | N1 | H1 | 121.2° | 0.3° |
| C9 | C8 | H4 | H5 | 117.6° | 120.0° |
| C8 | C9 | C10 | H6 | 21.5° | 60.0° |
| C8 | C9 | C10 | H7 | 96.1° | 60.0° |
| C8 | C9 | H15 | H16 | 118.1° | 120.0° |
| C8 | N1 | C7 | O1 | 0.9° | 0.3° |
| C8 | N1 | C7 | H1 | 180.0° | 179.8° |
| C8 | N1 | C7 | C4 | 179.3° | 179.7° |
| N1 | C8 | H4 | H5 | 117.6° | 120.0° |
| N1 | C8 | C9 | H15 | 77.3° | 60.0° |
| N1 | C8 | C9 | H16 | 163.9° | 60.0° |
| O1 | C7 | N1 | C4 | 178.4° | 180.0° |
| O1 | C7 | C4 | C5 | 0.3° | 0.0° |
| O1 | C7 | C4 | C3 | 179.1° | 179.7° |
| O1 | C7 | N1 | H1 | 179.1° | 180.0° |
| N1 | C7 | C4 | C5 | 178.7° | 180.0° |
| N1 | C7 | C4 | C3 | 2.5° | 0.3° |
| C7 | N1 | C8 | H4 | 62.0° | 59.9° |
| C7 | N1 | C8 | H5 | 179.6° | 60.0° |
| C7 | C4 | C5 | C3 | 178.8° | 179.7° |
| C7 | C4 | C5 | C6 | 168.8° | 179.7° |
| C7 | C4 | C3 | C2 | 170.8° | 179.7° |
| C4 | C7 | N1 | H1 | 0.7° | 0.1° |
| C7 | C4 | C5 | H2 | 11.2° | 0.3° |
| C7 | C4 | C3 | H20 | 9.2° | 0.3° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 8.0° | 0.0° |
| C4 | C5 | C6 | C1 | 4.8° | 0.0° |
| C4 | C5 | C6 | H3 | 175.2° | 180.0° |
| C5 | C4 | C3 | H20 | 172.0° | 180.0° |
| C3 | C4 | C5 | C6 | 10.0° | 0.0° |
| C4 | C3 | C2 | H20 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C3 | C4 | C5 | H2 | 170.0° | 180.0° |
| C4 | C3 | C2 | H21 | 179.2° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 2.5° | 0.0° |
| C5 | C6 | C1 | N | 176.5° | 179.9° |
| C3 | C2 | C1 | C6 | 4.5° | 0.0° |
| C3 | C2 | C1 | H21 | 180.0° | 180.0° |
| C3 | C2 | C1 | N | 174.5° | 179.9° |
| C6 | C1 | C2 | N | 179.1° | 179.9° |
| C6 | C1 | N | C | 4.3° | 33.6° |
| C1 | C6 | C5 | H2 | 175.2° | 180.0° |
| C6 | C1 | C2 | H21 | 175.5° | 180.0° |
| C6 | C1 | N | H22 | 175.7° | 146.4° |
| C2 | C1 | N | C | 174.7° | 146.4° |
| C2 | C1 | C6 | H3 | 177.5° | 180.0° |
| C1 | C2 | C3 | H20 | 179.2° | 180.0° |
| C2 | C1 | N | H22 | 5.3° | 33.5° |
| C1 | N | C | O | 3.1° | 5.2° |
| C1 | N | C | H22 | 180.0° | 179.9° |
| C1 | N | C | N2 | 171.4° | 174.7° |
| N | C1 | C6 | H3 | 3.5° | 0.1° |
| N | C1 | C2 | H21 | 5.4° | 0.1° |
| O | C | N | N2 | 174.5° | 179.9° |
| O | C | N2 | C24 | 12.3° | 0.0° |
| O | C | N2 | C17 | 155.7° | 179.9° |
| O | C | N | H22 | 176.9° | 174.7° |
| N | C | N2 | C24 | 162.5° | 179.9° |
| N | C | N2 | C17 | 19.1° | 0.0° |
| C | N2 | C24 | C17 | 147.7° | 180.0° |
| C | N2 | C24 | C23 | 145.9° | 179.7° |
| C | N2 | C17 | C18 | 142.9° | 180.0° |
| C | N2 | C17 | H10 | 37.1° | 0.3° |
| C | N2 | C24 | H14 | 34.1° | 0.1° |
| N2 | C | N | H22 | 8.6° | 5.3° |
| N2 | C24 | C23 | H14 | 180.0° | 179.6° |
| C24 | N2 | C17 | C18 | 0.1° | 0.0° |
| N2 | C24 | C23 | C18 | 2.9° | 0.4° |
| N2 | C24 | C23 | C22 | 179.9° | 179.9° |
| C24 | N2 | C17 | H10 | 179.9° | 179.7° |
| C17 | N2 | C24 | C23 | 1.8° | 0.2° |
| N2 | C17 | C18 | H10 | 180.0° | 179.7° |
| N2 | C17 | C18 | C23 | 1.8° | 0.2° |
| N2 | C17 | C18 | C19 | 177.0° | 179.7° |
| C17 | N2 | C24 | H14 | 178.2° | 179.9° |
| C24 | C23 | C18 | C17 | 3.0° | 0.4° |
| C24 | C23 | C18 | C22 | 177.5° | 179.6° |
| C24 | C23 | C18 | C19 | 175.9° | 179.6° |
| C24 | C23 | C22 | C21 | 175.7° | 179.5° |
| C24 | C23 | C22 | H13 | 4.3° | 0.6° |
| C17 | C18 | C23 | C19 | 178.9° | 179.9° |
| C17 | C18 | C23 | C22 | 179.5° | 180.0° |
| C17 | C18 | C19 | C20 | 179.5° | 180.0° |
| C17 | C18 | C19 | H23 | 0.5° | 0.1° |
| C18 | C23 | C22 | C21 | 1.3° | 0.0° |
| C23 | C18 | C19 | C20 | 0.8° | 0.1° |
| C23 | C18 | C17 | H10 | 178.2° | 180.0° |
| C18 | C23 | C22 | H13 | 178.7° | 180.0° |
| C18 | C23 | C24 | H14 | 177.1° | 180.0° |
| C23 | C18 | C19 | H23 | 179.2° | 180.0° |
| C22 | C23 | C18 | C19 | 1.6° | 0.1° |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.1° |
| C23 | C22 | C21 | H12 | 179.9° | 180.0° |
| C22 | C23 | C24 | H14 | 0.1° | 0.5° |
| C18 | C19 | C20 | H23 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C18 | C17 | H10 | 3.0° | 0.0° |
| C18 | C19 | C20 | H11 | 179.6° | 180.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.1° |
| C22 | C21 | C20 | H12 | 180.0° | 179.9° |
| C22 | C21 | C20 | H11 | 179.3° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | H12 | 179.3° | 180.0° |
| C20 | C21 | C22 | H13 | 179.9° | 180.0° |
| C21 | C20 | C19 | H23 | 179.6° | 179.9° |
| H1 | N1 | C8 | H4 | 118.0° | 120.3° |
| H1 | N1 | C8 | H5 | 0.5° | 119.8° |
| H2 | C5 | C6 | H3 | 4.8° | 0.0° |
| H4 | C8 | C9 | H15 | 43.4° | 180.0° |
| H4 | C8 | C9 | H16 | 75.4° | 60.0° |
| H5 | C8 | C9 | H15 | 161.9° | 60.0° |
| H5 | C8 | C9 | H16 | 43.1° | 180.0° |
| H6 | C10 | C9 | H15 | 142.0° | 180.0° |
| H6 | C10 | C9 | H16 | 99.2° | 60.0° |
| H7 | C10 | C9 | H15 | 24.5° | 60.0° |
| H7 | C10 | C9 | H16 | 143.3° | 180.0° |
| H8 | C13 | C14 | H18 | 0.0° | 0.3° |
| H8 | C13 | C12 | H19 | 0.4° | 0.0° |
| H9 | C15 | C16 | H17 | 0.6° | 0.0° |
| H9 | C15 | C14 | H18 | 0.5° | 0.3° |
| H11 | C20 | C21 | H12 | 0.7° | 0.1° |
| H11 | C20 | C19 | H23 | 0.4° | 0.0° |
| H12 | C21 | C22 | H13 | 0.2° | 0.1° |
| H20 | C3 | C2 | H21 | 0.8° | 0.0° |
