Q8L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C14 | sing | 2.10Å | 2.10Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | N5 | sing | 1.47Å | 1.45Å | |
| N5 | C10 | sing | 1.38Å | 1.35Å | |
| N2 | C6 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| O2 | C3 | doub | 1.21Å | 1.23Å | |
| N1 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| N4 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C5 | sing | 1.55Å | 1.52Å | |
| C1 | C | sing | 1.55Å | 1.54Å | |
| C8 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | N | sing | 1.47Å | 1.45Å | |
| C3 | N | sing | 1.35Å | 1.33Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C5 | O3 | sing | 1.44Å | 1.41Å | |
| C9 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C | C2 | sing | 1.55Å | 1.53Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| O3 | C2 | sing | 1.44Å | 1.44Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| O | H14 | sing | 0.97Å | 0.95Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C14 | C15 | 119.4° | 120.0° |
| I | C14 | C13 | 119.6° | 120.0° |
| C14 | C15 | C16 | 118.9° | 120.0° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C14 | C15 | H16 | 120.6° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C16 | C15 | H16 | 120.5° | 120.0° |
| C15 | C16 | H17 | 119.8° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H15 | 119.8° | 120.0° |
| C16 | C17 | C12 | 120.7° | 120.0° |
| C17 | C16 | H17 | 119.7° | 120.0° |
| C16 | C17 | H18 | 119.7° | 120.0° |
| C13 | C12 | C17 | 118.6° | 120.0° |
| C13 | C12 | C11 | 120.6° | 120.0° |
| C12 | C13 | H15 | 119.8° | 120.0° |
| C17 | C12 | C11 | 120.8° | 120.0° |
| C12 | C17 | H18 | 119.7° | 120.0° |
| C12 | C11 | N5 | 113.8° | 109.5° |
| C12 | C11 | H10 | 108.4° | 109.5° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C11 | N5 | C10 | 124.2° | 120.0° |
| N5 | C11 | H10 | 108.4° | 109.4° |
| N5 | C11 | H11 | 108.4° | 109.5° |
| C11 | N5 | H19 | 105.7° | 119.9° |
| N5 | C10 | C7 | 123.8° | 120.8° |
| N5 | C10 | N4 | 117.9° | 120.8° |
| C10 | N5 | H19 | 105.7° | 120.1° |
| C6 | N2 | C7 | 103.7° | 109.5° |
| N2 | C6 | N1 | 113.9° | 110.0° |
| N2 | C6 | H7 | 123.1° | 125.0° |
| N2 | C7 | C10 | 133.2° | 134.7° |
| N2 | C7 | C8 | 111.0° | 107.1° |
| C6 | N1 | C8 | 106.1° | 107.4° |
| C6 | N1 | C5 | 126.8° | 126.3° |
| N1 | C6 | H7 | 123.0° | 125.0° |
| C7 | C10 | N4 | 118.3° | 118.4° |
| C10 | C7 | C8 | 115.8° | 118.2° |
| C10 | N4 | C9 | 118.5° | 121.2° |
| C7 | C8 | N1 | 105.3° | 106.1° |
| C7 | C8 | N3 | 127.1° | 119.0° |
| O2 | C3 | N | 122.7° | 120.0° |
| O2 | C3 | C2 | 120.0° | 120.0° |
| C8 | N1 | C5 | 127.0° | 126.3° |
| N1 | C8 | N3 | 127.6° | 134.9° |
| N1 | C5 | C1 | 113.4° | 110.1° |
| N1 | C5 | O3 | 108.0° | 109.9° |
| N1 | C5 | H6 | 110.0° | 109.9° |
| N4 | C9 | N3 | 128.9° | 122.5° |
| N4 | C9 | H9 | 115.6° | 118.8° |
| O1 | C1 | C5 | 110.9° | 110.5° |
| O1 | C1 | C | 111.3° | 110.6° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| O1 | C1 | H8 | 112.1° | 110.4° |
| C5 | C1 | C | 100.9° | 104.1° |
| C1 | C5 | O3 | 105.8° | 107.2° |
| C1 | C5 | H6 | 109.1° | 109.9° |
| C5 | C1 | H8 | 110.7° | 110.4° |
| C1 | C | C2 | 100.7° | 102.1° |
| C1 | C | O | 113.7° | 110.9° |
| C | C1 | H8 | 110.5° | 110.6° |
| C1 | C | H13 | 109.7° | 110.9° |
| C8 | N3 | C9 | 111.4° | 120.7° |
| C4 | N | C3 | 121.8° | 120.0° |
| N | C4 | H3 | 109.5° | 109.4° |
| N | C4 | H4 | 109.5° | 109.5° |
| N | C4 | H5 | 109.5° | 109.4° |
| C4 | N | H12 | 119.1° | 120.0° |
| N | C3 | C2 | 117.3° | 120.0° |
| C3 | N | H12 | 119.1° | 120.0° |
| C3 | C2 | C | 114.0° | 110.6° |
| C3 | C2 | O3 | 111.6° | 110.6° |
| C3 | C2 | H2 | 108.2° | 110.6° |
| C5 | O3 | C2 | 110.5° | 107.0° |
| O3 | C5 | H6 | 110.6° | 109.9° |
| N3 | C9 | H9 | 115.5° | 118.8° |
| C2 | C | O | 111.2° | 110.9° |
| C | C2 | O3 | 105.2° | 103.6° |
| C | C2 | H2 | 108.2° | 110.7° |
| C2 | C | H13 | 109.7° | 111.0° |
| O | C | H13 | 111.3° | 110.8° |
| C | O | H14 | 109.5° | 114.0° |
| O3 | C2 | H2 | 109.4° | 110.7° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C14 | C15 | C13 | 179.4° | 180.0° |
| I | C14 | C15 | C16 | 179.0° | 180.0° |
| I | C14 | C13 | C12 | 179.1° | 180.0° |
| I | C14 | C13 | H15 | 0.9° | 0.0° |
| I | C14 | C15 | H16 | 1.1° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H15 | 179.7° | 180.0° |
| C14 | C15 | C16 | H17 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 0.2° | 0.4° |
| C15 | C16 | C17 | H18 | 179.8° | 180.0° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.1° | 0.2° |
| C14 | C13 | C12 | C11 | 179.7° | 180.0° |
| C13 | C14 | C15 | H16 | 179.5° | 180.0° |
| C16 | C17 | C12 | C13 | 0.3° | 0.4° |
| C16 | C17 | C12 | H18 | 180.0° | 179.6° |
| C16 | C17 | C12 | C11 | 179.5° | 179.8° |
| C17 | C16 | C15 | H16 | 179.8° | 179.8° |
| C13 | C12 | C17 | C11 | 179.8° | 179.8° |
| C13 | C12 | C11 | N5 | 177.2° | 90.0° |
| C13 | C12 | C11 | H10 | 56.5° | 150.0° |
| C13 | C12 | C11 | H11 | 62.2° | 30.1° |
| C13 | C12 | C17 | H18 | 179.7° | 180.0° |
| C17 | C12 | C11 | N5 | 3.1° | 90.2° |
| C17 | C12 | C11 | H10 | 123.7° | 29.8° |
| C17 | C12 | C11 | H11 | 117.6° | 149.7° |
| C17 | C12 | C13 | H15 | 179.9° | 179.8° |
| C12 | C17 | C16 | H17 | 179.8° | 179.7° |
| C12 | C11 | N5 | H10 | 120.6° | 120.0° |
| C12 | C11 | N5 | H11 | 120.6° | 120.1° |
| C12 | C11 | N5 | C10 | 93.2° | 180.0° |
| C12 | C11 | H10 | H11 | 118.0° | 120.0° |
| C11 | C12 | C13 | H15 | 0.3° | 0.0° |
| C11 | C12 | C17 | H18 | 0.5° | 0.2° |
| C12 | C11 | N5 | H19 | 144.8° | 0.0° |
| C11 | N5 | C10 | H19 | 122.0° | 180.0° |
| C11 | N5 | C10 | C7 | 0.5° | 179.9° |
| C11 | N5 | C10 | N4 | 178.9° | 0.1° |
| N5 | C11 | H10 | H11 | 118.1° | 120.0° |
| N5 | C10 | C7 | N2 | 1.4° | 0.3° |
| N5 | C10 | C7 | N4 | 179.4° | 180.0° |
| N5 | C10 | C7 | C8 | 178.9° | 180.0° |
| N5 | C10 | N4 | C9 | 179.3° | 179.9° |
| C10 | N5 | C11 | H10 | 27.4° | 60.0° |
| C10 | N5 | C11 | H11 | 146.2° | 59.9° |
| N2 | C6 | N1 | H7 | 180.0° | 179.8° |
| C6 | N2 | C7 | C10 | 179.9° | 179.9° |
| C6 | N2 | C7 | C8 | 0.2° | 0.4° |
| N2 | C6 | N1 | C8 | 0.2° | 0.3° |
| N2 | C6 | N1 | C5 | 178.0° | 179.9° |
| C7 | N2 | C6 | N1 | 0.2° | 0.4° |
| N2 | C7 | C10 | C8 | 179.7° | 179.7° |
| N2 | C7 | C10 | N4 | 179.2° | 179.7° |
| N2 | C7 | C8 | N1 | 0.1° | 0.2° |
| N2 | C7 | C8 | N3 | 179.2° | 179.7° |
| C7 | N2 | C6 | H7 | 179.8° | 179.8° |
| C6 | N1 | C8 | C7 | 0.0° | 0.0° |
| C6 | N1 | C8 | C5 | 177.8° | 179.6° |
| C6 | N1 | C5 | C1 | 50.8° | 94.2° |
| C6 | N1 | C8 | N3 | 179.3° | 180.0° |
| C6 | N1 | C5 | O3 | 66.0° | 23.7° |
| C6 | N1 | C5 | H6 | 173.2° | 144.6° |
| C10 | C7 | C8 | N1 | 179.9° | 179.9° |
| C7 | C10 | N4 | C9 | 0.2° | 0.0° |
| C10 | C7 | C8 | N3 | 0.6° | 0.0° |
| C7 | C10 | N5 | H19 | 122.5° | 0.0° |
| N4 | C10 | C7 | C8 | 0.5° | 0.0° |
| C10 | N4 | C9 | N3 | 0.1° | 0.0° |
| C10 | N4 | C9 | H9 | 179.9° | 180.0° |
| N4 | C10 | N5 | H19 | 56.9° | 180.0° |
| C7 | C8 | N1 | N3 | 179.3° | 179.9° |
| C7 | C8 | N1 | C5 | 177.8° | 179.7° |
| C7 | C8 | N3 | C9 | 0.3° | 0.0° |
| O2 | C3 | N | C4 | 3.9° | 0.0° |
| O2 | C3 | N | C2 | 180.0° | 179.9° |
| O2 | C3 | C2 | C | 51.1° | 112.8° |
| O2 | C3 | C2 | O3 | 68.0° | 1.3° |
| O2 | C3 | C2 | H2 | 171.6° | 124.3° |
| O2 | C3 | N | H12 | 176.1° | 180.0° |
| C8 | N1 | C5 | C1 | 131.9° | 85.4° |
| C8 | N1 | C5 | O3 | 111.3° | 156.8° |
| N1 | C8 | N3 | C9 | 179.4° | 180.0° |
| C8 | N1 | C5 | H6 | 9.5° | 35.8° |
| C8 | N1 | C6 | H7 | 179.8° | 180.0° |
| N1 | C5 | C1 | O1 | 89.3° | 119.8° |
| N1 | C5 | C1 | O3 | 118.1° | 119.5° |
| N1 | C5 | C1 | H6 | 122.9° | 121.2° |
| N1 | C5 | C1 | C | 152.7° | 121.5° |
| C5 | N1 | C8 | N3 | 2.9° | 0.4° |
| N1 | C5 | O3 | H6 | 120.4° | 121.0° |
| N1 | C5 | O3 | C2 | 136.5° | 146.2° |
| C5 | N1 | C6 | H7 | 2.1° | 0.3° |
| N1 | C5 | C1 | H8 | 35.8° | 2.7° |
| N4 | C9 | N3 | C8 | 0.1° | 0.0° |
| N4 | C9 | N3 | H9 | 180.0° | 180.0° |
| O1 | C1 | C5 | C | 118.0° | 118.7° |
| O1 | C1 | C5 | H8 | 125.0° | 122.5° |
| O1 | C1 | C | H8 | 125.2° | 122.7° |
| O1 | C1 | C5 | O3 | 152.6° | 120.7° |
| O1 | C1 | C | C2 | 157.6° | 97.7° |
| O1 | C1 | C | O | 38.6° | 20.4° |
| O1 | C1 | C5 | H6 | 33.6° | 1.4° |
| O1 | C1 | C | H13 | 86.7° | 144.0° |
| C5 | C1 | C | H8 | 117.1° | 118.6° |
| C1 | C5 | O3 | H6 | 118.0° | 119.4° |
| C5 | C1 | C | C2 | 39.9° | 20.9° |
| C5 | C1 | C | O | 79.1° | 139.1° |
| C1 | C5 | O3 | C2 | 14.8° | 26.5° |
| C5 | C1 | O1 | H1 | 180.0° | 180.0° |
| C5 | C1 | C | H13 | 155.6° | 97.3° |
| C1 | C | C2 | C3 | 90.2° | 155.7° |
| C | C1 | C5 | O3 | 34.6° | 2.0° |
| C1 | C | C2 | O | 120.8° | 118.2° |
| C1 | C | C2 | H13 | 115.6° | 118.3° |
| C1 | C | O | H13 | 124.5° | 123.6° |
| C1 | C | C2 | O3 | 32.4° | 37.1° |
| C | C1 | O1 | H1 | 68.6° | 65.3° |
| C1 | C | C2 | H2 | 149.3° | 81.5° |
| C | C1 | C5 | H6 | 84.4° | 117.4° |
| C1 | C | O | H14 | 180.0° | 179.9° |
| C8 | N3 | C9 | H9 | 179.9° | 179.9° |
| C4 | N | C3 | H12 | 180.0° | 179.9° |
| C4 | N | C3 | C2 | 176.1° | 180.0° |
| N | C4 | H3 | H4 | 120.0° | 120.0° |
| N | C4 | H3 | H5 | 120.0° | 120.0° |
| N | C4 | H4 | H5 | 120.0° | 120.0° |
| N | C3 | C2 | C | 128.9° | 67.2° |
| N | C3 | C2 | O3 | 112.1° | 178.6° |
| N | C3 | C2 | H2 | 8.4° | 55.7° |
| C3 | N | C4 | H3 | 180.0° | 180.0° |
| C3 | N | C4 | H4 | 60.0° | 60.0° |
| C3 | N | C4 | H5 | 60.0° | 60.0° |
| C3 | C2 | O3 | C5 | 112.6° | 158.7° |
| C3 | C2 | C | O3 | 122.6° | 118.5° |
| C3 | C2 | C | H2 | 120.5° | 122.9° |
| C3 | C2 | C | O | 149.0° | 86.1° |
| C3 | C2 | O3 | H2 | 119.8° | 122.9° |
| C2 | C3 | N | H12 | 3.9° | 0.1° |
| C3 | C2 | C | H13 | 25.4° | 37.4° |
| C5 | O3 | C2 | C | 11.6° | 40.2° |
| C5 | O3 | C2 | H2 | 127.6° | 78.4° |
| O3 | C5 | C1 | H8 | 82.4° | 116.8° |
| C2 | C | O | H13 | 122.7° | 123.7° |
| C | C2 | O3 | H2 | 116.1° | 118.6° |
| C2 | C | C1 | H8 | 77.2° | 139.6° |
| C2 | C | O | H14 | 67.2° | 67.2° |
| O | C | C2 | O3 | 88.4° | 155.3° |
| O | C | C2 | H2 | 28.5° | 36.7° |
| O | C | C1 | H8 | 163.8° | 102.3° |
| C2 | O3 | C5 | H6 | 103.1° | 92.9° |
| O3 | C2 | C | H13 | 148.0° | 81.1° |
| H1 | O1 | C1 | H8 | 55.7° | 57.5° |
| H2 | C2 | C | H13 | 95.1° | 160.3° |
| H3 | C4 | H4 | H5 | 120.0° | 120.1° |
| H3 | C4 | N | H12 | 0.0° | 0.1° |
| H4 | C4 | N | H12 | 120.0° | 119.9° |
| H5 | C4 | N | H12 | 120.0° | 120.1° |
| H6 | C5 | C1 | H8 | 158.6° | 123.9° |
| H8 | C1 | C | H13 | 38.5° | 21.3° |
| H10 | C11 | N5 | H19 | 94.6° | 120.0° |
| H11 | C11 | N5 | H19 | 24.1° | 120.0° |
| H13 | C | O | H14 | 55.5° | 56.4° |
| H16 | C15 | C16 | H17 | 0.2° | 0.0° |
| H17 | C16 | C17 | H18 | 0.2° | 0.2° |
