Q8Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N4 | sing | 1.46Å | 1.45Å | |
| N4 | C9 | sing | 1.38Å | 1.35Å | |
| N1 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.38Å | Aromatic |
| C5 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| N | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.46Å | 1.46Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N3 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | C | sing | 1.55Å | 1.54Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C4 | O3 | sing | 1.44Å | 1.41Å | |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C | C2 | sing | 1.54Å | 1.54Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| O3 | C2 | sing | 1.44Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C16 | C15 | H18 | 119.9° | 120.0° |
| C15 | C16 | H19 | 120.2° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.0° |
| C15 | C14 | H17 | 119.7° | 120.0° |
| C14 | C15 | H18 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C17 | C16 | H19 | 120.2° | 120.0° |
| C16 | C17 | H20 | 119.9° | 120.0° |
| C14 | C13 | C18 | 118.5° | 120.0° |
| C14 | C13 | C12 | 120.8° | 120.0° |
| C13 | C14 | H17 | 119.6° | 120.0° |
| C17 | C18 | C13 | 120.7° | 120.0° |
| C18 | C17 | H20 | 119.9° | 120.0° |
| C17 | C18 | H21 | 119.7° | 120.0° |
| C18 | C13 | C12 | 120.7° | 120.0° |
| C13 | C18 | H21 | 119.7° | 120.0° |
| C13 | C12 | C11 | 113.6° | 109.5° |
| C13 | C12 | H15 | 108.4° | 109.5° |
| C13 | C12 | H16 | 108.4° | 109.4° |
| C12 | C11 | C10 | 112.6° | 109.5° |
| C12 | C11 | H13 | 108.7° | 109.4° |
| C12 | C11 | H14 | 108.7° | 109.4° |
| C11 | C12 | H15 | 108.4° | 109.5° |
| C11 | C12 | H16 | 108.4° | 109.5° |
| C11 | C10 | N4 | 112.1° | 109.5° |
| C11 | C10 | H11 | 108.8° | 109.5° |
| C11 | C10 | H12 | 108.8° | 109.5° |
| C10 | C11 | H13 | 108.7° | 109.5° |
| C10 | C11 | H14 | 108.7° | 109.5° |
| C10 | N4 | C9 | 125.6° | 120.0° |
| N4 | C10 | H11 | 108.8° | 109.5° |
| N4 | C10 | H12 | 108.8° | 109.5° |
| C10 | N4 | H23 | 105.3° | 120.0° |
| N4 | C9 | C6 | 123.7° | 120.8° |
| N4 | C9 | N3 | 117.9° | 120.7° |
| C9 | N4 | H23 | 105.3° | 120.0° |
| C5 | N1 | C6 | 103.4° | 109.4° |
| N1 | C5 | N | 114.3° | 110.0° |
| N1 | C5 | H2 | 122.8° | 125.0° |
| N1 | C6 | C9 | 133.0° | 134.7° |
| N1 | C6 | C7 | 111.3° | 107.1° |
| C5 | N | C7 | 105.5° | 107.4° |
| C5 | N | C4 | 127.5° | 126.3° |
| N | C5 | H2 | 122.8° | 125.0° |
| C6 | C9 | N3 | 118.4° | 118.5° |
| C9 | C6 | C7 | 115.7° | 118.2° |
| C9 | N3 | C8 | 118.4° | 121.2° |
| C6 | C7 | N | 105.4° | 106.0° |
| C6 | C7 | N2 | 127.4° | 119.1° |
| C7 | N | C4 | 126.7° | 126.3° |
| N | C7 | N2 | 127.3° | 134.9° |
| N | C4 | C1 | 114.8° | 110.5° |
| N | C4 | O3 | 108.2° | 110.4° |
| N | C4 | H1 | 109.7° | 110.3° |
| O1 | C1 | C4 | 109.8° | 110.5° |
| O1 | C1 | C | 111.8° | 110.5° |
| O1 | C1 | H6 | 112.0° | 110.6° |
| C1 | O1 | H8 | 109.5° | 114.0° |
| N3 | C8 | N2 | 128.8° | 122.5° |
| N3 | C8 | H22 | 115.6° | 118.8° |
| C7 | N2 | C8 | 111.3° | 120.6° |
| C4 | C1 | C | 102.0° | 104.0° |
| C1 | C4 | O3 | 105.1° | 104.8° |
| C1 | C4 | H1 | 108.8° | 110.4° |
| C4 | C1 | H6 | 110.5° | 110.5° |
| C1 | C | C2 | 104.0° | 104.1° |
| C1 | C | O | 112.6° | 110.5° |
| C | C1 | H6 | 110.2° | 110.5° |
| C1 | C | H7 | 109.2° | 110.5° |
| O2 | C3 | C2 | 111.4° | 109.5° |
| O2 | C3 | H3 | 109.0° | 109.4° |
| O2 | C3 | H4 | 109.0° | 109.4° |
| C3 | O2 | H9 | 109.5° | 114.0° |
| C4 | O3 | C2 | 108.0° | 105.3° |
| O3 | C4 | H1 | 110.3° | 110.3° |
| N2 | C8 | H22 | 115.6° | 118.8° |
| C2 | C | O | 110.8° | 110.5° |
| C | C2 | O3 | 106.8° | 104.8° |
| C | C2 | C3 | 115.4° | 110.4° |
| C | C2 | H5 | 107.9° | 110.4° |
| C2 | C | H7 | 109.3° | 110.5° |
| O | C | H7 | 110.8° | 110.5° |
| C | O | H10 | 109.5° | 113.9° |
| O3 | C2 | C3 | 109.4° | 110.4° |
| O3 | C2 | H5 | 109.1° | 110.5° |
| C2 | C3 | H3 | 109.0° | 109.5° |
| C2 | C3 | H4 | 109.0° | 109.5° |
| C3 | C2 | H5 | 108.1° | 110.3° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | H20 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | H17 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.1° | 0.4° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C14 | C15 | C16 | H19 | 179.9° | 180.0° |
| C16 | C17 | C18 | H20 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.0° | 0.5° |
| C17 | C16 | C15 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | H21 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.6° |
| C14 | C13 | C18 | C12 | 179.8° | 179.7° |
| C14 | C13 | C12 | C11 | 97.5° | 90.1° |
| C14 | C13 | C12 | H15 | 141.9° | 30.0° |
| C14 | C13 | C12 | H16 | 23.1° | 150.0° |
| C13 | C14 | C15 | H18 | 179.9° | 179.9° |
| C14 | C13 | C18 | H21 | 179.9° | 179.9° |
| C17 | C18 | C13 | H21 | 180.0° | 179.5° |
| C17 | C18 | C13 | C12 | 179.9° | 179.7° |
| C18 | C17 | C16 | H19 | 179.9° | 179.8° |
| C18 | C13 | C12 | C11 | 82.3° | 90.3° |
| C18 | C13 | C12 | H15 | 38.3° | 149.7° |
| C18 | C13 | C12 | H16 | 157.1° | 29.7° |
| C18 | C13 | C14 | H17 | 179.9° | 179.7° |
| C13 | C18 | C17 | H20 | 180.0° | 179.7° |
| C13 | C12 | C11 | H15 | 120.6° | 120.1° |
| C13 | C12 | C11 | H16 | 120.6° | 119.9° |
| C13 | C12 | C11 | C10 | 178.1° | 180.0° |
| C13 | C12 | C11 | H13 | 61.4° | 60.0° |
| C13 | C12 | C11 | H14 | 57.6° | 60.0° |
| C13 | C12 | H15 | H16 | 118.1° | 119.9° |
| C12 | C13 | C14 | H17 | 0.1° | 0.0° |
| C12 | C13 | C18 | H21 | 0.1° | 0.2° |
| C12 | C11 | C10 | H13 | 120.5° | 120.0° |
| C12 | C11 | C10 | H14 | 120.5° | 120.0° |
| C12 | C11 | C10 | N4 | 174.4° | 180.0° |
| C12 | C11 | C10 | H11 | 54.1° | 60.0° |
| C12 | C11 | C10 | H12 | 65.1° | 60.0° |
| C12 | C11 | H13 | H14 | 118.6° | 120.0° |
| C11 | C12 | H15 | H16 | 118.1° | 120.0° |
| C11 | C10 | N4 | H11 | 120.4° | 120.0° |
| C11 | C10 | N4 | H12 | 120.4° | 120.0° |
| C11 | C10 | N4 | C9 | 85.1° | 180.0° |
| C11 | C10 | H11 | H12 | 118.8° | 120.0° |
| C10 | C11 | H13 | H14 | 118.6° | 120.1° |
| C10 | C11 | C12 | H15 | 57.5° | 60.0° |
| C10 | C11 | C12 | H16 | 61.3° | 60.0° |
| C11 | C10 | N4 | H23 | 152.7° | 0.0° |
| C10 | N4 | C9 | H23 | 122.1° | 180.0° |
| C10 | N4 | C9 | C6 | 1.9° | 180.0° |
| C10 | N4 | C9 | N3 | 174.6° | 0.6° |
| N4 | C10 | H11 | H12 | 118.8° | 120.0° |
| N4 | C10 | C11 | H13 | 65.1° | 60.1° |
| N4 | C10 | C11 | H14 | 54.0° | 60.0° |
| N4 | C9 | C6 | N1 | 4.4° | 0.5° |
| N4 | C9 | C6 | N3 | 176.5° | 179.4° |
| N4 | C9 | C6 | C7 | 175.3° | 180.0° |
| N4 | C9 | N3 | C8 | 176.0° | 180.0° |
| C9 | N4 | C10 | H11 | 35.3° | 60.0° |
| C9 | N4 | C10 | H12 | 154.5° | 60.0° |
| N1 | C5 | N | H2 | 180.0° | 179.7° |
| C5 | N1 | C6 | C9 | 179.3° | 180.0° |
| C5 | N1 | C6 | C7 | 0.4° | 0.5° |
| N1 | C5 | N | C7 | 1.1° | 0.3° |
| N1 | C5 | N | C4 | 174.5° | 179.8° |
| C6 | N1 | C5 | N | 0.4° | 0.5° |
| N1 | C6 | C9 | C7 | 179.7° | 179.5° |
| N1 | C6 | C9 | N3 | 179.1° | 179.9° |
| N1 | C6 | C7 | N | 1.1° | 0.3° |
| N1 | C6 | C7 | N2 | 179.2° | 179.9° |
| C6 | N1 | C5 | H2 | 179.5° | 179.8° |
| C5 | N | C7 | C6 | 1.2° | 0.0° |
| C5 | N | C7 | C4 | 175.6° | 179.9° |
| C5 | N | C7 | N2 | 179.1° | 179.7° |
| C5 | N | C4 | C1 | 46.4° | 91.9° |
| C5 | N | C4 | O3 | 70.6° | 23.6° |
| C5 | N | C4 | H1 | 169.1° | 145.8° |
| C9 | C6 | C7 | N | 178.7° | 179.9° |
| C6 | C9 | N3 | C8 | 0.7° | 0.6° |
| C9 | C6 | C7 | N2 | 1.0° | 0.3° |
| C6 | C9 | N4 | H23 | 124.1° | 0.0° |
| N3 | C9 | C6 | C7 | 1.2° | 0.6° |
| C9 | N3 | C8 | N2 | 0.2° | 0.3° |
| C9 | N3 | C8 | H22 | 179.8° | 179.7° |
| N3 | C9 | N4 | H23 | 52.4° | 179.4° |
| C6 | C7 | N | N2 | 179.7° | 179.8° |
| C6 | C7 | N | C4 | 174.4° | 179.9° |
| C6 | C7 | N2 | C8 | 0.2° | 0.0° |
| C7 | N | C4 | C1 | 139.0° | 88.0° |
| C7 | N | C4 | O3 | 104.1° | 156.5° |
| N | C7 | N2 | C8 | 179.4° | 179.7° |
| C7 | N | C4 | H1 | 16.3° | 34.3° |
| C7 | N | C5 | H2 | 178.9° | 179.9° |
| N | C4 | C1 | O1 | 85.6° | 98.5° |
| C4 | N | C7 | N2 | 5.4° | 0.1° |
| N | C4 | C1 | O3 | 118.7° | 118.9° |
| N | C4 | C1 | H1 | 123.2° | 122.3° |
| N | C4 | C1 | C | 155.7° | 142.9° |
| N | C4 | O3 | H1 | 119.9° | 122.2° |
| N | C4 | O3 | C2 | 159.6° | 159.5° |
| C4 | N | C5 | H2 | 5.6° | 0.1° |
| N | C4 | C1 | H6 | 38.5° | 24.3° |
| O1 | C1 | C4 | C | 118.7° | 118.6° |
| O1 | C1 | C4 | H6 | 124.1° | 122.7° |
| O1 | C1 | C | H6 | 125.3° | 122.8° |
| O1 | C1 | C4 | O3 | 155.7° | 142.6° |
| O1 | C1 | C | C2 | 140.9° | 118.6° |
| O1 | C1 | C | O | 21.0° | 0.1° |
| O1 | C1 | C4 | H1 | 37.6° | 23.8° |
| O1 | C1 | C | H7 | 102.6° | 122.7° |
| N3 | C8 | N2 | C7 | 0.4° | 0.0° |
| N3 | C8 | N2 | H22 | 180.0° | 179.9° |
| C7 | N2 | C8 | H22 | 179.6° | 179.9° |
| C4 | C1 | C | H6 | 117.4° | 118.6° |
| C1 | C4 | O3 | H1 | 117.0° | 118.9° |
| C4 | C1 | C | C2 | 23.6° | 0.0° |
| C4 | C1 | C | O | 96.3° | 118.7° |
| C1 | C4 | O3 | C2 | 36.5° | 40.5° |
| C4 | C1 | C | H7 | 140.2° | 118.7° |
| C4 | C1 | O1 | H8 | 180.0° | 180.0° |
| C | C1 | C4 | O3 | 37.0° | 24.0° |
| C1 | C | C2 | O | 121.2° | 118.6° |
| C1 | C | C2 | H7 | 116.5° | 118.7° |
| C1 | C | O | H7 | 122.6° | 122.6° |
| C1 | C | C2 | O3 | 3.4° | 23.9° |
| C1 | C | C2 | C3 | 118.4° | 142.8° |
| C | C1 | C4 | H1 | 81.1° | 94.8° |
| C1 | C | C2 | H5 | 120.5° | 95.0° |
| C | C1 | O1 | H8 | 67.6° | 65.4° |
| C1 | C | O | H10 | 180.0° | 180.0° |
| O2 | C3 | C2 | C | 27.9° | 176.5° |
| O2 | C3 | C2 | O3 | 92.5° | 68.1° |
| O2 | C3 | C2 | H3 | 120.3° | 119.9° |
| O2 | C3 | C2 | H4 | 120.3° | 120.0° |
| O2 | C3 | H3 | H4 | 119.1° | 119.9° |
| O2 | C3 | C2 | H5 | 148.8° | 54.3° |
| C4 | O3 | C2 | C | 20.6° | 40.5° |
| C4 | O3 | C2 | C3 | 146.1° | 159.3° |
| C4 | O3 | C2 | H5 | 95.8° | 78.4° |
| O3 | C4 | C1 | H6 | 80.2° | 94.7° |
| C2 | C | O | H7 | 121.4° | 122.7° |
| C | C2 | O3 | C3 | 125.5° | 118.9° |
| C | C2 | O3 | H5 | 116.4° | 118.8° |
| C | C2 | C3 | H5 | 120.9° | 122.2° |
| C | C2 | C3 | H3 | 92.4° | 56.6° |
| C | C2 | C3 | H4 | 148.1° | 63.5° |
| C2 | C | C1 | H6 | 93.7° | 118.6° |
| C2 | C | O | H10 | 64.0° | 65.3° |
| O | C | C2 | O3 | 117.8° | 142.6° |
| O | C | C2 | C3 | 120.4° | 98.6° |
| O | C | C2 | H5 | 0.7° | 23.7° |
| O | C | C1 | H6 | 146.3° | 122.7° |
| O3 | C2 | C3 | H5 | 118.7° | 122.4° |
| C2 | O3 | C4 | H1 | 80.5° | 78.4° |
| O3 | C2 | C3 | H3 | 147.2° | 172.0° |
| O3 | C2 | C3 | H4 | 27.7° | 51.9° |
| O3 | C2 | C | H7 | 119.9° | 94.8° |
| C2 | C3 | H3 | H4 | 119.1° | 120.1° |
| C3 | C2 | C | H7 | 1.9° | 24.1° |
| C2 | C3 | O2 | H9 | 180.0° | 180.0° |
| H1 | C4 | C1 | H6 | 161.7° | 146.5° |
| H3 | C3 | C2 | H5 | 28.5° | 65.6° |
| H3 | C3 | O2 | H9 | 59.7° | 60.0° |
| H4 | C3 | C2 | H5 | 90.9° | 174.3° |
| H4 | C3 | O2 | H9 | 59.7° | 60.0° |
| H5 | C2 | C | H7 | 123.0° | 146.3° |
| H6 | C1 | C | H7 | 22.8° | 0.1° |
| H6 | C1 | O1 | H8 | 56.8° | 57.3° |
| H7 | C | O | H10 | 57.4° | 57.3° |
| H11 | C10 | C11 | H13 | 174.5° | 60.0° |
| H11 | C10 | C11 | H14 | 66.4° | 179.9° |
| H11 | C10 | N4 | H23 | 86.9° | 120.0° |
| H12 | C10 | C11 | H13 | 55.3° | 179.9° |
| H12 | C10 | C11 | H14 | 174.4° | 60.0° |
| H12 | C10 | N4 | H23 | 32.3° | 120.0° |
| H13 | C11 | C12 | H15 | 178.0° | 180.0° |
| H13 | C11 | C12 | H16 | 59.1° | 60.0° |
| H14 | C11 | C12 | H15 | 63.0° | 60.0° |
| H14 | C11 | C12 | H16 | 178.2° | 180.0° |
| H17 | C14 | C15 | H18 | 0.1° | 0.0° |
| H18 | C15 | C16 | H19 | 0.0° | 0.0° |
| H19 | C16 | C17 | H20 | 0.1° | 0.0° |
| H20 | C17 | C18 | H21 | 0.0° | 0.2° |
