Q2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | N11 | doub | 1.22Å | 1.19Å | |
| O12 | N11 | sing | 1.22Å | 1.39Å | |
| N11 | C10 | sing | 1.46Å | 1.43Å | |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.49Å | |
| C20 | C21 | sing | 1.38Å | 1.34Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.35Å | Aromatic |
| C21 | C16 | doub | 1.40Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.49Å | |
| C9 | C14 | sing | 1.51Å | 1.50Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| O2 | C1 | sing | 1.43Å | 1.39Å | |
| O2 | C3 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | N22 | sing | 1.38Å | 1.30Å | Aromatic |
| C14 | C28 | sing | 1.46Å | 1.38Å | Aromatic |
| N22 | C23 | sing | 1.38Å | 1.32Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C28 | C27 | doub | 1.40Å | 1.36Å | Aromatic |
| C28 | C23 | sing | 1.41Å | 1.34Å | Aromatic |
| C27 | C26 | sing | 1.37Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | N11 | O12 | 121.2° | 120.0° |
| O13 | N11 | C10 | 120.2° | 120.0° |
| O12 | N11 | C10 | 118.6° | 120.0° |
| N11 | C10 | C9 | 110.5° | 109.5° |
| N11 | C10 | H1 | 109.3° | 109.5° |
| N11 | C10 | H2 | 109.2° | 109.5° |
| C20 | C19 | C18 | 120.8° | 120.3° |
| C19 | C20 | C21 | 120.5° | 120.1° |
| C20 | C19 | H13 | 119.6° | 119.8° |
| C19 | C20 | H14 | 119.8° | 119.9° |
| C19 | C18 | C17 | 118.4° | 120.2° |
| C19 | C18 | H4 | 120.8° | 119.9° |
| C18 | C19 | H13 | 119.6° | 119.9° |
| C10 | C9 | C14 | 98.0° | 109.5° |
| C10 | C9 | C8 | 104.2° | 109.5° |
| C9 | C10 | H1 | 109.2° | 109.5° |
| C9 | C10 | H2 | 109.2° | 109.4° |
| C10 | C9 | H12 | 113.5° | 109.4° |
| C20 | C21 | C16 | 118.4° | 119.9° |
| C21 | C20 | H14 | 119.8° | 119.9° |
| C20 | C21 | H15 | 120.8° | 120.1° |
| C18 | C17 | C16 | 120.2° | 119.9° |
| C18 | C17 | H3 | 119.9° | 120.1° |
| C17 | C18 | H4 | 120.8° | 119.9° |
| C21 | C16 | C17 | 121.6° | 119.7° |
| C21 | C16 | C15 | 119.9° | 120.1° |
| C16 | C21 | H15 | 120.8° | 120.1° |
| C17 | C16 | C15 | 118.2° | 120.1° |
| C16 | C17 | H3 | 119.9° | 120.1° |
| C16 | C15 | C14 | 130.8° | 125.2° |
| C16 | C15 | N22 | 120.6° | 125.2° |
| C14 | C9 | C8 | 113.5° | 109.5° |
| C9 | C14 | C15 | 127.7° | 126.5° |
| C9 | C14 | C28 | 126.6° | 126.5° |
| C14 | C9 | H12 | 113.4° | 109.5° |
| C9 | C8 | C3 | 126.1° | 120.1° |
| C9 | C8 | C7 | 115.4° | 120.0° |
| C8 | C9 | H12 | 113.1° | 109.4° |
| C1 | O2 | C3 | 115.5° | 117.0° |
| O2 | C1 | H5 | 109.5° | 109.5° |
| O2 | C1 | H6 | 109.5° | 109.5° |
| O2 | C1 | H7 | 109.5° | 109.5° |
| O2 | C3 | C8 | 125.1° | 120.0° |
| O2 | C3 | C4 | 116.3° | 120.0° |
| C14 | C15 | N22 | 108.4° | 109.6° |
| C15 | C14 | C28 | 105.5° | 107.0° |
| C15 | N22 | C23 | 110.7° | 109.8° |
| C15 | N22 | H16 | 124.6° | 125.1° |
| C14 | C28 | C27 | 133.4° | 133.9° |
| C14 | C28 | C23 | 108.0° | 106.2° |
| N22 | C23 | C28 | 107.4° | 107.5° |
| N22 | C23 | C24 | 127.5° | 133.2° |
| C23 | N22 | H16 | 124.7° | 125.1° |
| C3 | C8 | C7 | 118.5° | 119.9° |
| C8 | C3 | C4 | 118.6° | 119.9° |
| C8 | C7 | C6 | 122.6° | 120.0° |
| C8 | C7 | H11 | 118.7° | 120.0° |
| C3 | C4 | C5 | 122.4° | 119.9° |
| C3 | C4 | H8 | 118.8° | 120.0° |
| C27 | C28 | C23 | 118.6° | 119.9° |
| C28 | C27 | C26 | 117.5° | 119.8° |
| C28 | C27 | H20 | 121.3° | 120.1° |
| C28 | C23 | C24 | 125.1° | 119.3° |
| C27 | C26 | C25 | 123.0° | 120.6° |
| C27 | C26 | H19 | 118.5° | 119.7° |
| C26 | C27 | H20 | 121.2° | 120.1° |
| C23 | C24 | C25 | 116.8° | 119.8° |
| C23 | C24 | H17 | 121.6° | 120.2° |
| C7 | C6 | C5 | 119.2° | 120.1° |
| C7 | C6 | H10 | 120.4° | 119.9° |
| C6 | C7 | H11 | 118.7° | 120.0° |
| C26 | C25 | C24 | 118.9° | 120.7° |
| C26 | C25 | H18 | 120.5° | 119.7° |
| C25 | C26 | H19 | 118.5° | 119.7° |
| C25 | C24 | H17 | 121.6° | 120.1° |
| C24 | C25 | H18 | 120.5° | 119.6° |
| C4 | C5 | C6 | 118.8° | 120.1° |
| C5 | C4 | H8 | 118.8° | 120.0° |
| C4 | C5 | H9 | 120.6° | 120.0° |
| C6 | C5 | H9 | 120.6° | 120.0° |
| C5 | C6 | H10 | 120.4° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H7 | 109.4° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | N11 | O12 | C10 | 179.4° | 180.0° |
| O13 | N11 | C10 | C9 | 170.3° | 45.0° |
| O13 | N11 | C10 | H1 | 50.2° | 165.0° |
| O13 | N11 | C10 | H2 | 69.5° | 75.0° |
| O12 | N11 | C10 | C9 | 10.3° | 135.0° |
| O12 | N11 | C10 | H1 | 130.4° | 15.0° |
| O12 | N11 | C10 | H2 | 109.8° | 105.0° |
| N11 | C10 | C9 | H1 | 120.2° | 120.1° |
| N11 | C10 | C9 | H2 | 120.1° | 120.0° |
| N11 | C10 | C9 | C14 | 120.6° | 175.0° |
| N11 | C10 | C9 | C8 | 122.6° | 65.0° |
| N11 | C10 | H1 | H2 | 119.6° | 120.0° |
| N11 | C10 | C9 | H12 | 0.8° | 55.0° |
| C20 | C19 | C18 | H13 | 180.0° | 179.7° |
| C19 | C20 | C21 | H14 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | C21 | C16 | 2.1° | 0.6° |
| C20 | C19 | C18 | H4 | 179.6° | 180.0° |
| C19 | C20 | C21 | H15 | 177.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.3° |
| C19 | C18 | C17 | H4 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 2.0° | 0.0° |
| C19 | C18 | C17 | H3 | 178.0° | 180.0° |
| C18 | C19 | C20 | H14 | 179.6° | 180.0° |
| C10 | C9 | C14 | C8 | 109.3° | 120.0° |
| C10 | C9 | C14 | H12 | 119.9° | 120.0° |
| C10 | C9 | C8 | H12 | 123.6° | 119.9° |
| C10 | C9 | C14 | C15 | 132.3° | 135.0° |
| C10 | C9 | C14 | C28 | 41.5° | 44.8° |
| C10 | C9 | C8 | C3 | 114.8° | 122.9° |
| C10 | C9 | C8 | C7 | 62.5° | 57.4° |
| C9 | C10 | H1 | H2 | 119.5° | 119.9° |
| C20 | C21 | C16 | H15 | 180.0° | 179.5° |
| C20 | C21 | C16 | C17 | 4.6° | 0.5° |
| C20 | C21 | C16 | C15 | 177.2° | 179.7° |
| C21 | C20 | C19 | H13 | 179.6° | 180.0° |
| C18 | C17 | C16 | C21 | 4.6° | 0.3° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 177.3° | 180.0° |
| C17 | C18 | C19 | H13 | 179.6° | 179.7° |
| C21 | C16 | C17 | C15 | 172.8° | 179.7° |
| C21 | C16 | C15 | C14 | 14.0° | 45.2° |
| C21 | C16 | C15 | N22 | 158.8° | 134.8° |
| C21 | C16 | C17 | H3 | 175.4° | 179.7° |
| C16 | C21 | C20 | H14 | 177.9° | 179.8° |
| C17 | C16 | C15 | C14 | 173.1° | 135.0° |
| C17 | C16 | C15 | N22 | 14.1° | 45.0° |
| C16 | C17 | C18 | H4 | 178.0° | 180.0° |
| C17 | C16 | C21 | H15 | 175.4° | 180.0° |
| C16 | C15 | C14 | C9 | 8.4° | 0.2° |
| C16 | C15 | C14 | N22 | 173.5° | 180.0° |
| C16 | C15 | C14 | C28 | 176.7° | 180.0° |
| C16 | C15 | N22 | C23 | 176.2° | 180.0° |
| C15 | C16 | C17 | H3 | 2.7° | 0.0° |
| C15 | C16 | C21 | H15 | 2.8° | 0.3° |
| C16 | C15 | N22 | H16 | 3.8° | 0.1° |
| C14 | C9 | C8 | H12 | 130.9° | 120.0° |
| C9 | C14 | C15 | C28 | 174.9° | 179.8° |
| C9 | C14 | C15 | N22 | 178.1° | 179.8° |
| C14 | C9 | C8 | C3 | 139.7° | 117.1° |
| C14 | C9 | C8 | C7 | 42.9° | 62.6° |
| C9 | C14 | C28 | C27 | 3.3° | 0.2° |
| C9 | C14 | C28 | C23 | 178.2° | 179.8° |
| C14 | C9 | C10 | H1 | 119.2° | 54.9° |
| C14 | C9 | C10 | H2 | 0.5° | 65.0° |
| C9 | C8 | C3 | O2 | 2.4° | 0.0° |
| C8 | C9 | C14 | C15 | 118.3° | 105.0° |
| C8 | C9 | C14 | C28 | 67.8° | 75.3° |
| C9 | C8 | C3 | C7 | 177.2° | 179.7° |
| C9 | C8 | C3 | C4 | 178.9° | 179.7° |
| C9 | C8 | C7 | C6 | 178.7° | 179.7° |
| C8 | C9 | C10 | H1 | 2.4° | 175.0° |
| C8 | C9 | C10 | H2 | 117.3° | 55.1° |
| C9 | C8 | C7 | H11 | 1.3° | 0.0° |
| C1 | O2 | C3 | C8 | 137.3° | 179.7° |
| C1 | O2 | C3 | C4 | 41.4° | 0.0° |
| O2 | C1 | H5 | H6 | 120.0° | 120.1° |
| O2 | C1 | H5 | H7 | 120.0° | 120.0° |
| O2 | C1 | H6 | H7 | 120.0° | 120.0° |
| O2 | C3 | C8 | C4 | 178.7° | 179.7° |
| O2 | C3 | C8 | C7 | 179.6° | 179.7° |
| O2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | O2 | C1 | H5 | 180.0° | 180.0° |
| C3 | O2 | C1 | H6 | 60.0° | 60.0° |
| C3 | O2 | C1 | H7 | 60.0° | 60.1° |
| O2 | C3 | C4 | H8 | 0.1° | 0.0° |
| C14 | C15 | N22 | C23 | 2.0° | 0.0° |
| C15 | C14 | C28 | C27 | 178.2° | 180.0° |
| C15 | C14 | C28 | C23 | 3.3° | 0.0° |
| C15 | C14 | C9 | H12 | 12.4° | 15.0° |
| C14 | C15 | N22 | H16 | 178.0° | 179.9° |
| N22 | C15 | C14 | C28 | 3.2° | 0.0° |
| C15 | N22 | C23 | H16 | 180.0° | 179.9° |
| C15 | N22 | C23 | C28 | 0.1° | 0.0° |
| C15 | N22 | C23 | C24 | 179.4° | 179.9° |
| C14 | C28 | C23 | N22 | 2.2° | 0.0° |
| C14 | C28 | C27 | C23 | 178.3° | 180.0° |
| C14 | C28 | C27 | C26 | 178.1° | 180.0° |
| C14 | C28 | C23 | C24 | 178.6° | 180.0° |
| C28 | C14 | C9 | H12 | 161.4° | 164.8° |
| C14 | C28 | C27 | H20 | 1.9° | 0.1° |
| N22 | C23 | C28 | C27 | 179.1° | 180.0° |
| N22 | C23 | C28 | C24 | 179.3° | 179.9° |
| N22 | C23 | C24 | C25 | 179.0° | 180.0° |
| N22 | C23 | C24 | H17 | 1.0° | 0.0° |
| C3 | C8 | C7 | C6 | 1.1° | 0.6° |
| C8 | C3 | C4 | C5 | 1.1° | 0.3° |
| C8 | C3 | C4 | H8 | 178.9° | 179.7° |
| C3 | C8 | C7 | H11 | 178.9° | 179.7° |
| C3 | C8 | C9 | H12 | 8.8° | 3.0° |
| C7 | C8 | C3 | C4 | 1.7° | 0.6° |
| C8 | C7 | C6 | H11 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.0° | 0.3° |
| C8 | C7 | C6 | H10 | 180.0° | 179.8° |
| C7 | C8 | C9 | H12 | 173.9° | 177.3° |
| C3 | C4 | C5 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H9 | 180.0° | 180.0° |
| C28 | C27 | C26 | H20 | 180.0° | 180.0° |
| C27 | C28 | C23 | C24 | 0.2° | 0.0° |
| C28 | C27 | C26 | C25 | 0.3° | 0.0° |
| C28 | C27 | C26 | H19 | 179.7° | 180.0° |
| C23 | C28 | C27 | C26 | 0.2° | 0.0° |
| C28 | C23 | C24 | C25 | 0.1° | 0.1° |
| C28 | C23 | N22 | H16 | 179.9° | 179.9° |
| C28 | C23 | C24 | H17 | 179.8° | 180.0° |
| C23 | C28 | C27 | H20 | 179.7° | 180.0° |
| C27 | C26 | C25 | H19 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C27 | C26 | C25 | H18 | 179.7° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | H17 | 180.0° | 180.0° |
| C24 | C23 | N22 | H16 | 0.6° | 0.0° |
| C23 | C24 | C25 | H18 | 179.8° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | H9 | 179.4° | 180.0° |
| C26 | C25 | C24 | H18 | 180.0° | 180.0° |
| C26 | C25 | C24 | H17 | 179.8° | 180.0° |
| C25 | C26 | C27 | H20 | 179.7° | 180.0° |
| C24 | C25 | C26 | H19 | 179.7° | 180.0° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | H10 | 179.4° | 179.9° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | H11 | 180.0° | 180.0° |
| H1 | C10 | C9 | H12 | 121.0° | 65.1° |
| H2 | C10 | C9 | H12 | 119.4° | 175.0° |
| H3 | C17 | C18 | H4 | 2.0° | 0.0° |
| H4 | C18 | C19 | H13 | 0.4° | 0.3° |
| H5 | C1 | H6 | H7 | 120.0° | 119.9° |
| H8 | C4 | C5 | H9 | 0.0° | 0.0° |
| H9 | C5 | C6 | H10 | 0.6° | 0.0° |
| H10 | C6 | C7 | H11 | 0.0° | 0.0° |
| H13 | C19 | C20 | H14 | 0.4° | 0.3° |
| H14 | C20 | C21 | H15 | 2.1° | 0.3° |
| H17 | C24 | C25 | H18 | 0.2° | 0.0° |
| H18 | C25 | C26 | H19 | 0.3° | 0.0° |
| H19 | C26 | C27 | H20 | 0.3° | 0.1° |
