QLC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C13 | doub | 1.42Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.41Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| N | C4 | sing | 1.35Å | 1.34Å | |
| O1 | C3 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C3 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.73Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.73Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 111.6° | 114.0° |
| O | C | H12 | 109.5° | 109.5° |
| O | C | H13 | 109.4° | 109.5° |
| O | C | H14 | 109.4° | 109.5° |
| O | C1 | C2 | 115.0° | 109.4° |
| O | C1 | H10 | 108.1° | 109.5° |
| O | C1 | H11 | 108.1° | 109.5° |
| C1 | C2 | O1 | 110.3° | 109.5° |
| C1 | C2 | H8 | 109.3° | 109.4° |
| C1 | C2 | H9 | 109.3° | 109.4° |
| C2 | C1 | H10 | 108.1° | 109.5° |
| C2 | C1 | H11 | 108.1° | 109.5° |
| C10 | C9 | C8 | 120.7° | 119.6° |
| C9 | C10 | C11 | 120.6° | 121.0° |
| C9 | C10 | H3 | 119.7° | 119.5° |
| C10 | C9 | H18 | 119.7° | 120.2° |
| C9 | C8 | C7 | 122.9° | 122.0° |
| C9 | C8 | C13 | 119.2° | 119.3° |
| C8 | C9 | H18 | 119.7° | 120.2° |
| N1 | C7 | C8 | 124.4° | 120.2° |
| C7 | N1 | C6 | 117.4° | 122.9° |
| N1 | C7 | H2 | 117.8° | 119.9° |
| C7 | C8 | C13 | 117.7° | 118.7° |
| C8 | C7 | H2 | 117.8° | 119.9° |
| C10 | C11 | C12 | 120.7° | 121.0° |
| C11 | C10 | H3 | 119.7° | 119.4° |
| C10 | C11 | H17 | 119.7° | 119.5° |
| N1 | C6 | C5 | 125.3° | 121.6° |
| N1 | C6 | H1 | 117.3° | 119.2° |
| C8 | C13 | C12 | 117.8° | 119.6° |
| C8 | C13 | C5 | 117.9° | 118.2° |
| C6 | C5 | C13 | 117.1° | 118.4° |
| C6 | C5 | N | 118.7° | 120.8° |
| C5 | C6 | H1 | 117.3° | 119.2° |
| C11 | C12 | C13 | 121.1° | 119.5° |
| C11 | C12 | H16 | 119.5° | 120.2° |
| C12 | C11 | H17 | 119.7° | 119.6° |
| C12 | C13 | C5 | 124.0° | 122.2° |
| C13 | C12 | H16 | 119.4° | 120.3° |
| C13 | C5 | N | 122.3° | 120.8° |
| C5 | N | C4 | 131.0° | 120.0° |
| C5 | N | H15 | 114.5° | 120.0° |
| C2 | O1 | C3 | 113.7° | 114.0° |
| O1 | C2 | H8 | 109.3° | 109.5° |
| O1 | C2 | H9 | 109.3° | 109.5° |
| N | C4 | C3 | 114.9° | 120.0° |
| N | C4 | O2 | 123.7° | 120.0° |
| C4 | N | H15 | 114.5° | 120.0° |
| O1 | C3 | C4 | 115.2° | 109.5° |
| O1 | C3 | C14 | 109.8° | 109.5° |
| O1 | C3 | H7 | 107.3° | 109.5° |
| C3 | C4 | O2 | 120.8° | 120.0° |
| C4 | C3 | C14 | 111.6° | 109.5° |
| C4 | C3 | H7 | 106.1° | 109.5° |
| C3 | C14 | C19 | 120.3° | 120.0° |
| C3 | C14 | C15 | 120.9° | 120.0° |
| C14 | C3 | H7 | 106.4° | 109.4° |
| C19 | C14 | C15 | 118.9° | 120.0° |
| C14 | C19 | C18 | 120.4° | 120.0° |
| C14 | C19 | H6 | 119.8° | 120.0° |
| C14 | C15 | C16 | 121.0° | 120.1° |
| C14 | C15 | H4 | 119.5° | 119.9° |
| C19 | C18 | CL1 | 119.0° | 120.0° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C18 | C19 | H6 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H4 | 119.5° | 120.0° |
| C15 | C16 | H5 | 120.2° | 120.0° |
| CL1 | C18 | C17 | 120.8° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C18 | C17 | CL | 120.9° | 120.0° |
| C16 | C17 | CL | 119.2° | 120.0° |
| C17 | C16 | H5 | 120.1° | 120.0° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 175.0° | 180.0° |
| C | O | C1 | H10 | 64.2° | 60.0° |
| C | O | C1 | H11 | 54.2° | 60.0° |
| O | C | H12 | H13 | 120.0° | 120.0° |
| O | C | H12 | H14 | 120.0° | 120.0° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| O | C1 | C2 | H10 | 120.8° | 120.0° |
| O | C1 | C2 | H11 | 120.8° | 120.0° |
| O | C1 | C2 | O1 | 173.3° | 65.0° |
| O | C1 | C2 | H8 | 53.2° | 55.0° |
| O | C1 | C2 | H9 | 66.6° | 174.9° |
| O | C1 | H10 | H11 | 117.5° | 120.1° |
| C1 | O | C | H12 | 180.0° | 60.0° |
| C1 | O | C | H13 | 60.0° | 59.9° |
| C1 | O | C | H14 | 60.0° | 180.0° |
| C1 | C2 | O1 | H8 | 120.1° | 120.0° |
| C1 | C2 | O1 | H9 | 120.1° | 120.0° |
| C1 | C2 | O1 | C3 | 89.3° | 180.0° |
| C1 | C2 | H8 | H9 | 119.6° | 119.9° |
| C2 | C1 | H10 | H11 | 117.5° | 120.0° |
| C10 | C9 | C8 | H18 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 174.6° | 179.9° |
| C9 | C10 | C11 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.1° |
| C9 | C10 | C11 | H17 | 179.5° | 180.0° |
| C9 | C8 | C7 | N1 | 172.5° | 180.0° |
| C9 | C8 | C7 | C13 | 174.8° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C13 | C12 | 0.2° | 0.0° |
| C9 | C8 | C13 | C5 | 173.6° | 179.9° |
| C9 | C8 | C7 | H2 | 7.5° | 0.1° |
| C8 | C9 | C10 | H3 | 179.5° | 179.9° |
| N1 | C7 | C8 | H2 | 180.0° | 179.9° |
| N1 | C7 | C8 | C13 | 2.2° | 0.1° |
| C7 | N1 | C6 | C5 | 2.1° | 0.0° |
| C7 | N1 | C6 | H1 | 177.9° | 179.9° |
| C8 | C7 | N1 | C6 | 0.5° | 0.1° |
| C7 | C8 | C13 | C12 | 175.2° | 179.9° |
| C7 | C8 | C13 | C5 | 1.4° | 0.0° |
| C7 | C8 | C9 | H18 | 5.4° | 0.1° |
| C10 | C11 | C12 | H17 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H16 | 179.8° | 179.9° |
| C11 | C10 | C9 | H18 | 179.5° | 180.0° |
| N1 | C6 | C5 | H1 | 180.0° | 179.9° |
| N1 | C6 | C5 | C13 | 2.7° | 0.1° |
| N1 | C6 | C5 | N | 162.0° | 180.0° |
| C6 | N1 | C7 | H2 | 179.5° | 180.0° |
| C8 | C13 | C5 | C6 | 0.8° | 0.1° |
| C8 | C13 | C12 | C11 | 0.2° | 0.0° |
| C8 | C13 | C12 | C5 | 173.4° | 179.9° |
| C8 | C13 | C5 | N | 163.3° | 180.0° |
| C13 | C8 | C7 | H2 | 177.8° | 180.0° |
| C8 | C13 | C12 | H16 | 179.8° | 180.0° |
| C13 | C8 | C9 | H18 | 179.9° | 180.0° |
| C6 | C5 | C13 | C12 | 172.5° | 180.0° |
| C6 | C5 | C13 | N | 164.1° | 180.0° |
| C6 | C5 | N | C4 | 131.6° | 34.6° |
| C6 | C5 | N | H15 | 48.4° | 145.4° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C5 | 173.1° | 179.9° |
| C12 | C11 | C10 | H3 | 179.5° | 180.0° |
| C12 | C13 | C5 | N | 23.3° | 0.0° |
| C13 | C12 | C11 | H17 | 179.8° | 180.0° |
| C13 | C5 | N | C4 | 32.2° | 145.4° |
| C13 | C5 | C6 | H1 | 177.2° | 180.0° |
| C13 | C5 | N | H15 | 147.8° | 34.6° |
| C5 | C13 | C12 | H16 | 6.8° | 0.0° |
| C5 | N | C4 | H15 | 180.0° | 180.0° |
| C5 | N | C4 | C3 | 167.3° | 175.6° |
| C5 | N | C4 | O2 | 21.8° | 4.4° |
| N | C5 | C6 | H1 | 18.1° | 0.0° |
| C2 | O1 | C3 | C4 | 136.7° | 150.0° |
| C2 | O1 | C3 | C14 | 96.4° | 90.0° |
| C2 | O1 | C3 | H7 | 18.8° | 29.9° |
| O1 | C2 | H8 | H9 | 119.7° | 120.0° |
| O1 | C2 | C1 | H10 | 65.9° | 175.0° |
| O1 | C2 | C1 | H11 | 52.5° | 55.0° |
| N | C4 | C3 | O1 | 94.6° | 175.0° |
| N | C4 | C3 | O2 | 171.3° | 180.0° |
| N | C4 | C3 | C14 | 139.3° | 65.0° |
| N | C4 | C3 | H7 | 23.9° | 55.0° |
| O1 | C3 | C4 | C14 | 126.0° | 120.0° |
| O1 | C3 | C4 | H7 | 118.5° | 120.0° |
| O1 | C3 | C4 | O2 | 94.1° | 5.0° |
| O1 | C3 | C14 | H7 | 115.7° | 120.0° |
| O1 | C3 | C14 | C19 | 119.7° | 145.0° |
| O1 | C3 | C14 | C15 | 62.4° | 35.0° |
| C3 | O1 | C2 | H8 | 150.6° | 60.0° |
| C3 | O1 | C2 | H9 | 30.8° | 60.0° |
| C4 | C3 | C14 | H7 | 115.3° | 120.0° |
| C4 | C3 | C14 | C19 | 111.3° | 95.0° |
| C4 | C3 | C14 | C15 | 66.6° | 85.0° |
| C3 | C4 | N | H15 | 12.8° | 4.4° |
| O2 | C4 | C3 | C14 | 31.9° | 115.0° |
| O2 | C4 | C3 | H7 | 147.3° | 125.1° |
| O2 | C4 | N | H15 | 158.2° | 175.5° |
| C3 | C14 | C19 | C15 | 178.0° | 180.0° |
| C3 | C14 | C19 | C18 | 177.2° | 179.5° |
| C3 | C14 | C15 | C16 | 175.8° | 179.9° |
| C3 | C14 | C15 | H4 | 4.2° | 0.3° |
| C3 | C14 | C19 | H6 | 2.8° | 0.2° |
| C14 | C19 | C18 | H6 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 2.1° | 0.0° |
| C14 | C19 | C18 | CL1 | 174.8° | 179.7° |
| C14 | C19 | C18 | C17 | 1.7° | 0.8° |
| C19 | C14 | C15 | H4 | 177.9° | 179.7° |
| C19 | C14 | C3 | H7 | 4.0° | 25.0° |
| C15 | C14 | C19 | C18 | 0.7° | 0.6° |
| C14 | C15 | C16 | H4 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 1.1° | 0.3° |
| C14 | C15 | C16 | H5 | 179.0° | 179.8° |
| C15 | C14 | C19 | H6 | 179.3° | 179.7° |
| C15 | C14 | C3 | H7 | 178.1° | 155.0° |
| C19 | C18 | CL1 | C17 | 176.5° | 179.4° |
| C19 | C18 | C17 | C16 | 2.8° | 0.5° |
| C19 | C18 | C17 | CL | 175.0° | 179.5° |
| C15 | C16 | C17 | C18 | 1.4° | 0.0° |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C15 | C16 | C17 | CL | 176.4° | 180.0° |
| CL1 | C18 | C17 | C16 | 173.6° | 180.0° |
| CL1 | C18 | C17 | CL | 8.6° | 0.0° |
| CL1 | C18 | C19 | H6 | 5.3° | 0.0° |
| C18 | C17 | C16 | CL | 177.9° | 180.0° |
| C18 | C17 | C16 | H5 | 178.5° | 179.9° |
| C17 | C18 | C19 | H6 | 178.3° | 179.5° |
| C17 | C16 | C15 | H4 | 178.9° | 180.0° |
| CL | C17 | C16 | H5 | 3.6° | 0.1° |
| H3 | C10 | C11 | H17 | 0.5° | 0.1° |
| H3 | C10 | C9 | H18 | 0.5° | 0.1° |
| H4 | C15 | C16 | H5 | 1.1° | 0.1° |
| H8 | C2 | C1 | H10 | 174.0° | 65.0° |
| H8 | C2 | C1 | H11 | 67.6° | 175.0° |
| H9 | C2 | C1 | H10 | 54.2° | 55.0° |
| H9 | C2 | C1 | H11 | 172.6° | 65.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H16 | C12 | C11 | H17 | 0.2° | 0.0° |
