QEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C11 | sing | 1.47Å | 1.44Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C18 | sing | 1.39Å | 1.32Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.59Å | |
| C8 | C12 | sing | 1.53Å | 1.48Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.44Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C10 | N1 | sing | 1.47Å | 1.48Å | |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.48Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | O1 | sing | 1.43Å | 1.23Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.34Å | Aromatic |
| C16 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | O2 | sing | 1.36Å | 1.41Å | |
| C19 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | C13 | sing | 1.53Å | 1.47Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| O1 | H26 | sing | 0.97Å | 0.95Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C01 | 120.3° | 120.0° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | C5 | 119.7° | 120.0° |
| C1 | C6 | H6 | 120.2° | 120.1° |
| C01 | C1 | H1 | 119.8° | 120.0° |
| C1 | C01 | C02 | 119.9° | 120.0° |
| C1 | C01 | H01 | 120.1° | 120.0° |
| C11 | N1 | C10 | 116.3° | 111.2° |
| N1 | C11 | C12 | 113.4° | 109.6° |
| N1 | C11 | H11 | 108.2° | 109.5° |
| N1 | C11 | H11A | 108.2° | 109.5° |
| C11 | N1 | C13 | 120.5° | 111.0° |
| H2 | C2 | C16 | 120.2° | 120.0° |
| H2 | C2 | C18 | 120.2° | 120.0° |
| HO2 | O2 | C18 | 109.5° | 114.0° |
| C18 | C3 | H3 | 120.3° | 120.0° |
| C3 | C18 | C2 | 120.3° | 119.9° |
| C3 | C18 | O2 | 117.6° | 120.0° |
| C18 | C3 | C19 | 119.5° | 119.9° |
| H3 | C3 | C19 | 120.2° | 120.0° |
| C7 | C4 | C5 | 119.3° | 120.0° |
| C4 | C7 | H7 | 106.5° | 109.4° |
| C4 | C7 | H7A | 106.5° | 109.5° |
| C4 | C7 | C8 | 118.7° | 109.5° |
| C7 | C4 | C02 | 120.5° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | C02 | 120.2° | 120.0° |
| H5 | C5 | C6 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| H7 | C7 | H7A | 112.3° | 109.5° |
| H7 | C7 | C8 | 106.5° | 109.5° |
| H7A | C7 | C8 | 106.5° | 109.5° |
| C7 | C8 | C12 | 102.1° | 109.5° |
| C7 | C8 | H8 | 114.9° | 109.6° |
| C7 | C8 | C9 | 110.5° | 109.5° |
| C12 | C8 | H8 | 112.2° | 109.5° |
| C12 | C8 | C9 | 113.3° | 109.1° |
| C8 | C12 | C11 | 115.1° | 109.3° |
| C8 | C12 | H12 | 107.6° | 109.5° |
| C8 | C12 | H12A | 107.7° | 109.5° |
| H8 | C8 | C9 | 104.1° | 109.6° |
| C8 | C9 | H9 | 108.2° | 109.5° |
| C8 | C9 | H9A | 108.2° | 109.5° |
| C8 | C9 | C10 | 113.4° | 109.3° |
| H9 | C9 | H9A | 110.7° | 109.5° |
| H9 | C9 | C10 | 108.2° | 109.5° |
| H9A | C9 | C10 | 108.2° | 109.5° |
| C02 | C01 | H01 | 120.1° | 120.0° |
| C01 | C02 | C4 | 119.9° | 120.0° |
| C01 | C02 | H02 | 120.0° | 120.0° |
| C4 | C02 | H02 | 120.1° | 120.0° |
| N1 | C10 | C9 | 113.8° | 109.5° |
| N1 | C10 | H10 | 108.0° | 109.5° |
| N1 | C10 | H10A | 108.1° | 109.4° |
| C10 | N1 | C13 | 110.0° | 111.0° |
| C9 | C10 | H10 | 108.1° | 109.5° |
| C9 | C10 | H10A | 108.1° | 109.5° |
| H10 | C10 | H10A | 110.8° | 109.4° |
| C12 | C11 | H11 | 108.2° | 109.5° |
| C12 | C11 | H11A | 108.2° | 109.5° |
| C11 | C12 | H12 | 107.6° | 109.5° |
| C11 | C12 | H12A | 107.6° | 109.5° |
| H11 | C11 | H11A | 110.7° | 109.4° |
| H12 | C12 | H12A | 111.2° | 109.5° |
| N1 | C13 | C14 | 112.3° | 109.5° |
| N1 | C13 | H13 | 103.2° | 109.4° |
| N1 | C13 | C24 | 113.6° | 109.5° |
| C14 | C13 | H13 | 112.4° | 109.5° |
| C13 | C14 | O1 | 120.8° | 109.5° |
| C13 | C14 | C15 | 115.0° | 109.5° |
| C14 | C13 | C24 | 104.6° | 109.5° |
| C13 | C14 | H27 | 128.5° | 109.5° |
| H13 | C13 | C24 | 111.1° | 109.5° |
| O1 | C14 | C15 | 124.0° | 109.5° |
| C14 | O1 | H26 | 109.5° | 114.0° |
| O1 | C14 | H27 | 46.0° | 109.5° |
| C14 | C15 | C16 | 123.0° | 119.9° |
| C14 | C15 | C19 | 117.2° | 119.9° |
| C15 | C14 | H27 | 100.1° | 109.5° |
| C15 | C16 | C2 | 119.7° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C16 | C15 | C19 | 119.7° | 120.2° |
| C2 | C16 | H16 | 120.1° | 120.0° |
| C16 | C2 | C18 | 119.7° | 120.0° |
| C2 | C18 | O2 | 122.1° | 120.1° |
| C3 | C19 | C15 | 121.0° | 120.0° |
| C3 | C19 | H19 | 119.5° | 120.0° |
| C15 | C19 | H19 | 119.5° | 120.0° |
| C13 | C24 | H24 | 109.5° | 109.5° |
| C13 | C24 | H24A | 109.4° | 109.5° |
| C13 | C24 | H24B | 109.4° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.4° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C01 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C01 | C02 | 0.2° | 0.0° |
| C6 | C1 | C01 | H01 | 179.8° | 179.9° |
| C01 | C1 | C6 | C5 | 0.3° | 0.0° |
| C01 | C1 | C6 | H6 | 179.7° | 180.0° |
| C1 | C01 | C02 | H01 | 180.0° | 179.9° |
| C1 | C01 | C02 | C4 | 1.0° | 0.1° |
| C1 | C01 | C02 | H02 | 179.0° | 180.0° |
| H1 | C1 | C6 | C5 | 179.7° | 179.7° |
| H1 | C1 | C6 | H6 | 0.3° | 0.3° |
| H1 | C1 | C01 | C02 | 179.8° | 179.7° |
| H1 | C1 | C01 | H01 | 0.3° | 0.2° |
| N1 | C11 | C12 | C8 | 45.4° | 59.2° |
| C11 | N1 | C10 | C13 | 141.6° | 124.1° |
| C11 | N1 | C10 | C9 | 43.4° | 61.7° |
| C11 | N1 | C10 | H10 | 163.4° | 178.2° |
| C11 | N1 | C10 | H10A | 76.6° | 58.3° |
| N1 | C11 | C12 | H11 | 120.0° | 120.0° |
| N1 | C11 | C12 | H11A | 120.0° | 120.1° |
| N1 | C11 | H11 | H11A | 118.4° | 120.0° |
| N1 | C11 | C12 | H12 | 74.6° | 60.8° |
| N1 | C11 | C12 | H12A | 165.4° | 179.1° |
| C11 | N1 | C13 | C14 | 101.2° | 61.7° |
| C11 | N1 | C13 | H13 | 20.1° | 58.3° |
| C11 | N1 | C13 | C24 | 140.4° | 178.3° |
| H2 | C2 | C18 | C3 | 179.7° | 180.0° |
| H2 | C2 | C16 | C15 | 179.2° | 180.0° |
| H2 | C2 | C16 | C18 | 180.0° | 179.7° |
| H2 | C2 | C16 | H16 | 0.8° | 0.0° |
| H2 | C2 | C18 | O2 | 0.4° | 0.0° |
| HO2 | O2 | C18 | C3 | 180.0° | 90.0° |
| HO2 | O2 | C18 | C2 | 0.6° | 90.0° |
| C18 | C3 | H3 | C19 | 180.0° | 179.9° |
| C3 | C18 | C2 | C16 | 0.2° | 0.3° |
| C3 | C18 | C2 | O2 | 179.3° | 179.9° |
| C18 | C3 | C19 | C15 | 1.1° | 0.3° |
| C18 | C3 | C19 | H19 | 178.9° | 180.0° |
| H3 | C3 | C18 | C2 | 179.9° | 180.0° |
| H3 | C3 | C18 | O2 | 0.5° | 0.1° |
| H3 | C3 | C19 | C15 | 178.9° | 179.7° |
| H3 | C3 | C19 | H19 | 1.1° | 0.1° |
| C7 | C4 | C5 | C02 | 176.8° | 179.9° |
| C7 | C4 | C5 | H5 | 2.5° | 0.0° |
| C7 | C4 | C5 | C6 | 177.5° | 180.0° |
| C4 | C7 | H7 | H7A | 116.1° | 120.0° |
| C4 | C7 | H7 | C8 | 127.7° | 120.0° |
| C4 | C7 | H7A | C8 | 127.6° | 120.0° |
| C4 | C7 | C8 | C12 | 170.2° | 175.0° |
| C4 | C7 | C8 | H8 | 48.4° | 54.9° |
| C4 | C7 | C8 | C9 | 69.1° | 65.3° |
| C7 | C4 | C02 | C01 | 178.0° | 180.0° |
| C7 | C4 | C02 | H02 | 2.0° | 0.1° |
| C4 | C5 | H5 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C7 | H7 | 8.0° | 150.0° |
| C5 | C4 | C7 | H7A | 128.0° | 30.0° |
| C5 | C4 | C7 | C8 | 112.0° | 90.0° |
| C5 | C4 | C02 | C01 | 1.3° | 0.1° |
| C5 | C4 | C02 | H02 | 178.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H5 | C5 | C4 | C02 | 179.3° | 180.0° |
| C6 | C5 | C4 | C02 | 0.8° | 0.1° |
| H7 | C7 | H7A | C8 | 116.2° | 120.0° |
| H7 | C7 | C8 | C12 | 69.8° | 65.0° |
| H7 | C7 | C8 | H8 | 168.4° | 174.9° |
| H7 | C7 | C8 | C9 | 50.9° | 54.6° |
| H7 | C7 | C4 | C02 | 168.7° | 30.1° |
| H7A | C7 | C8 | C12 | 50.2° | 55.0° |
| H7A | C7 | C8 | H8 | 71.6° | 65.1° |
| H7A | C7 | C8 | C9 | 170.9° | 174.6° |
| H7A | C7 | C4 | C02 | 48.8° | 150.0° |
| C7 | C8 | C12 | H8 | 123.6° | 120.2° |
| C7 | C8 | C12 | C9 | 118.8° | 119.9° |
| C7 | C8 | H8 | C9 | 121.0° | 120.2° |
| C7 | C8 | C9 | H9 | 77.4° | 62.5° |
| C7 | C8 | C9 | H9A | 42.6° | 57.6° |
| C8 | C7 | C4 | C02 | 71.2° | 89.9° |
| C7 | C8 | C9 | C10 | 162.6° | 177.6° |
| C7 | C8 | C12 | C11 | 168.0° | 177.5° |
| C7 | C8 | C12 | H12 | 48.0° | 57.6° |
| C7 | C8 | C12 | H12A | 72.0° | 62.5° |
| C12 | C8 | H8 | C9 | 122.9° | 119.6° |
| C12 | C8 | C9 | H9 | 168.8° | 177.6° |
| C12 | C8 | C9 | H9A | 71.2° | 62.4° |
| C12 | C8 | C9 | C10 | 48.8° | 57.7° |
| C8 | C12 | C11 | H12 | 120.0° | 119.9° |
| C8 | C12 | C11 | H12A | 120.0° | 120.0° |
| C8 | C12 | C11 | H11 | 74.6° | 60.9° |
| C8 | C12 | C11 | H11A | 165.4° | 179.2° |
| C8 | C12 | H12 | H12A | 117.7° | 120.1° |
| H8 | C8 | C9 | H9 | 46.6° | 57.7° |
| H8 | C8 | C9 | H9A | 166.6° | 177.8° |
| H8 | C8 | C9 | C10 | 73.4° | 62.2° |
| H8 | C8 | C12 | C11 | 68.4° | 62.3° |
| H8 | C8 | C12 | H12 | 171.6° | 177.8° |
| H8 | C8 | C12 | H12A | 51.6° | 57.7° |
| C8 | C9 | H9 | H9A | 118.4° | 120.1° |
| C8 | C9 | H9 | C10 | 123.2° | 119.8° |
| C8 | C9 | H9A | C10 | 123.2° | 119.9° |
| C8 | C9 | C10 | N1 | 45.9° | 59.2° |
| C8 | C9 | C10 | H10 | 165.9° | 179.3° |
| C8 | C9 | C10 | H10A | 74.1° | 60.8° |
| C9 | C8 | C12 | C11 | 49.2° | 57.6° |
| C9 | C8 | C12 | H12 | 70.8° | 62.3° |
| C9 | C8 | C12 | H12A | 169.2° | 177.6° |
| H9 | C9 | H9A | C10 | 118.4° | 120.1° |
| H9 | C9 | C10 | N1 | 165.9° | 179.1° |
| H9 | C9 | C10 | H10 | 74.1° | 60.9° |
| H9 | C9 | C10 | H10A | 45.9° | 59.1° |
| H9A | C9 | C10 | N1 | 74.1° | 60.8° |
| H9A | C9 | C10 | H10 | 45.9° | 59.2° |
| H9A | C9 | C10 | H10A | 165.9° | 179.2° |
| C01 | C02 | C4 | H02 | 180.0° | 179.9° |
| H01 | C01 | C02 | C4 | 179.0° | 180.0° |
| H01 | C01 | C02 | H02 | 1.1° | 0.1° |
| N1 | C10 | C9 | H10 | 120.0° | 120.1° |
| N1 | C10 | C9 | H10A | 120.0° | 120.0° |
| N1 | C10 | H10 | H10A | 118.2° | 119.9° |
| C10 | N1 | C11 | C12 | 42.8° | 61.7° |
| C10 | N1 | C11 | H11 | 77.2° | 58.3° |
| C10 | N1 | C11 | H11A | 162.8° | 178.2° |
| C10 | N1 | C13 | C14 | 119.1° | 174.1° |
| C10 | N1 | C13 | H13 | 119.6° | 65.9° |
| C10 | N1 | C13 | C24 | 0.7° | 54.1° |
| C9 | C10 | H10 | H10A | 118.3° | 120.0° |
| C9 | C10 | N1 | C13 | 175.0° | 174.2° |
| H10 | C10 | N1 | C13 | 55.0° | 54.1° |
| H10A | C10 | N1 | C13 | 65.0° | 65.9° |
| C12 | C11 | H11 | H11A | 118.4° | 119.9° |
| C11 | C12 | H12 | H12A | 117.7° | 120.1° |
| C12 | C11 | N1 | C13 | 179.9° | 174.2° |
| H11 | C11 | C12 | H12 | 165.4° | 179.2° |
| H11 | C11 | C12 | H12A | 45.4° | 59.1° |
| H11 | C11 | N1 | C13 | 60.1° | 65.8° |
| H11A | C11 | C12 | H12 | 45.4° | 59.3° |
| H11A | C11 | C12 | H12A | 74.6° | 60.8° |
| H11A | C11 | N1 | C13 | 59.9° | 54.1° |
| N1 | C13 | C14 | H13 | 115.8° | 120.0° |
| N1 | C13 | C14 | C24 | 123.6° | 120.0° |
| N1 | C13 | H13 | C24 | 122.0° | 120.0° |
| N1 | C13 | C14 | O1 | 43.5° | 64.3° |
| N1 | C13 | C14 | C15 | 140.7° | 175.7° |
| N1 | C13 | C24 | H24 | 180.0° | 60.0° |
| N1 | C13 | C24 | H24A | 60.0° | 180.0° |
| N1 | C13 | C24 | H24B | 60.0° | 60.0° |
| N1 | C13 | C14 | H27 | 12.5° | 55.7° |
| C14 | C13 | H13 | C24 | 116.8° | 120.0° |
| C13 | C14 | O1 | C15 | 175.4° | 120.0° |
| C13 | C14 | O1 | H27 | 115.6° | 120.0° |
| C13 | C14 | C15 | H27 | 141.4° | 120.0° |
| C13 | C14 | C15 | C16 | 68.3° | 95.0° |
| C13 | C14 | C15 | C19 | 108.3° | 85.0° |
| C14 | C13 | C24 | H24 | 57.2° | 60.0° |
| C14 | C13 | C24 | H24A | 177.3° | 60.0° |
| C14 | C13 | C24 | H24B | 62.7° | 179.9° |
| C13 | C14 | O1 | H26 | 180.0° | 60.0° |
| H13 | C13 | C14 | O1 | 159.3° | 175.7° |
| H13 | C13 | C14 | C15 | 24.9° | 55.7° |
| H13 | C13 | C24 | H24 | 64.2° | 180.0° |
| H13 | C13 | C24 | H24A | 55.8° | 60.0° |
| H13 | C13 | C24 | H24B | 175.8° | 59.9° |
| H13 | C13 | C14 | H27 | 103.3° | 64.3° |
| O1 | C14 | C15 | H27 | 43.0° | 120.0° |
| O1 | C14 | C15 | C16 | 116.0° | 145.0° |
| O1 | C14 | C15 | C19 | 67.4° | 35.0° |
| O1 | C14 | C13 | C24 | 80.1° | 55.7° |
| C14 | C15 | C16 | C19 | 176.5° | 180.0° |
| C14 | C15 | C16 | C2 | 178.5° | 180.0° |
| C14 | C15 | C16 | H16 | 1.5° | 0.0° |
| C14 | C15 | C19 | C3 | 178.9° | 179.8° |
| C14 | C15 | C19 | H19 | 1.1° | 0.0° |
| C15 | C14 | C13 | C24 | 95.7° | 64.3° |
| C15 | C14 | O1 | H26 | 4.6° | 60.1° |
| C15 | C16 | C2 | H16 | 180.0° | 180.0° |
| C15 | C16 | C2 | C18 | 0.8° | 0.3° |
| C16 | C15 | C19 | C3 | 2.2° | 0.3° |
| C16 | C15 | C19 | H19 | 177.8° | 180.0° |
| C16 | C15 | C14 | H27 | 73.0° | 25.0° |
| C16 | C2 | C18 | O2 | 179.6° | 179.8° |
| C2 | C16 | C15 | C19 | 2.0° | 0.0° |
| H16 | C16 | C2 | C18 | 179.2° | 179.7° |
| H16 | C16 | C15 | C19 | 178.0° | 180.0° |
| C2 | C18 | C3 | C19 | 0.1° | 0.0° |
| O2 | C18 | C3 | C19 | 179.4° | 180.0° |
| C3 | C19 | C15 | H19 | 180.0° | 179.7° |
| C19 | C15 | C14 | H27 | 110.4° | 155.0° |
| C13 | C24 | H24 | H24A | 120.0° | 120.0° |
| C13 | C24 | H24 | H24B | 120.0° | 120.1° |
| C13 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | C13 | C14 | H27 | 136.1° | 175.7° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H26 | O1 | C14 | H27 | 64.4° | 180.0° |
