QLA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C16 | sing | 1.48Å | 1.47Å | |
| C1 | C2 | sing | 1.47Å | 1.50Å | |
| F1 | C7 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C2 | sing | 1.36Å | 1.33Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.41Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.42Å | |
| C3 | N1 | sing | 1.39Å | 1.35Å | |
| C3 | C10 | sing | 1.48Å | 1.50Å | |
| C10 | O3 | doub | 1.21Å | 1.26Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C16 | 122.1° | 120.1° |
| O1 | C1 | C2 | 118.8° | 120.1° |
| C14 | C15 | C16 | 120.0° | 119.8° |
| C15 | C14 | C13 | 120.2° | 120.4° |
| C15 | C14 | H8 | 119.9° | 119.8° |
| C14 | C15 | H9 | 120.0° | 120.1° |
| C15 | C16 | C1 | 119.4° | 120.7° |
| C15 | C16 | C11 | 119.8° | 119.7° |
| C16 | C15 | H9 | 120.0° | 120.1° |
| C16 | C1 | C2 | 119.1° | 119.9° |
| C1 | C16 | C11 | 120.9° | 119.5° |
| C1 | C2 | O2 | 116.3° | 119.6° |
| C1 | C2 | C3 | 119.9° | 120.8° |
| F1 | C7 | C6 | 118.5° | 119.9° |
| F1 | C7 | C8 | 118.7° | 120.0° |
| C7 | C6 | C5 | 118.4° | 120.0° |
| C6 | C7 | C8 | 122.8° | 120.1° |
| C7 | C6 | H3 | 120.8° | 120.0° |
| C6 | C5 | C4 | 120.7° | 120.0° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | H3 | 120.8° | 120.0° |
| O2 | C2 | C3 | 123.7° | 119.6° |
| C2 | O2 | H1 | 109.5° | 114.0° |
| C14 | C13 | C12 | 120.2° | 120.4° |
| C14 | C13 | H7 | 119.9° | 119.8° |
| C13 | C14 | H8 | 119.9° | 119.8° |
| C16 | C11 | C12 | 119.8° | 119.9° |
| C16 | C11 | C10 | 121.0° | 119.4° |
| C7 | C8 | C9 | 118.5° | 120.1° |
| C7 | C8 | H4 | 120.7° | 120.0° |
| C2 | C3 | N1 | 120.3° | 119.7° |
| C2 | C3 | C10 | 119.5° | 120.7° |
| C5 | C4 | C9 | 119.1° | 119.8° |
| C5 | C4 | N1 | 120.1° | 120.1° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.0° | 119.7° |
| C13 | C12 | H6 | 120.0° | 120.1° |
| C12 | C13 | H7 | 119.9° | 119.8° |
| C12 | C11 | C10 | 119.1° | 120.7° |
| C11 | C12 | H6 | 120.0° | 120.1° |
| C11 | C10 | C3 | 118.8° | 119.7° |
| C11 | C10 | O3 | 122.0° | 120.1° |
| C8 | C9 | C4 | 120.5° | 119.9° |
| C9 | C8 | H4 | 120.7° | 119.9° |
| C8 | C9 | H5 | 119.8° | 120.0° |
| C9 | C4 | N1 | 120.8° | 120.1° |
| C4 | C9 | H5 | 119.7° | 120.0° |
| C4 | N1 | C3 | 126.8° | 120.0° |
| C4 | N1 | H10 | 116.6° | 120.0° |
| N1 | C3 | C10 | 120.2° | 119.7° |
| C3 | N1 | H10 | 116.6° | 120.0° |
| C3 | C10 | O3 | 119.2° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C16 | C15 | 0.3° | 0.2° |
| O1 | C1 | C16 | C2 | 180.0° | 179.8° |
| O1 | C1 | C2 | O2 | 5.1° | 0.2° |
| O1 | C1 | C16 | C11 | 179.5° | 179.8° |
| O1 | C1 | C2 | C3 | 173.8° | 179.7° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | C16 | C1 | 179.7° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.2° | 0.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H7 | 179.7° | 180.0° |
| C15 | C16 | C1 | C11 | 179.8° | 180.0° |
| C15 | C16 | C1 | C2 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C11 | C12 | 0.2° | 0.1° |
| C15 | C16 | C11 | C10 | 179.6° | 180.0° |
| C16 | C15 | C14 | H8 | 179.8° | 180.0° |
| C16 | C1 | C2 | O2 | 174.9° | 180.0° |
| C16 | C1 | C2 | C3 | 6.1° | 0.1° |
| C1 | C16 | C11 | C12 | 179.7° | 180.0° |
| C1 | C16 | C11 | C10 | 0.3° | 0.0° |
| C1 | C16 | C15 | H9 | 0.3° | 0.0° |
| C1 | C2 | O2 | C3 | 178.9° | 179.9° |
| C2 | C1 | C16 | C11 | 0.5° | 0.0° |
| C1 | C2 | C3 | N1 | 168.4° | 180.0° |
| C1 | C2 | C3 | C10 | 10.7° | 0.1° |
| C1 | C2 | O2 | H1 | 2.3° | 5.0° |
| F1 | C7 | C6 | C8 | 179.8° | 180.0° |
| F1 | C7 | C6 | C5 | 179.8° | 179.9° |
| F1 | C7 | C8 | C9 | 180.0° | 180.0° |
| F1 | C7 | C6 | H3 | 0.2° | 0.0° |
| F1 | C7 | C8 | H4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.7° | 0.1° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C5 | H2 | 179.3° | 180.0° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 1.2° | 0.0° |
| C6 | C5 | C4 | N1 | 179.2° | 179.8° |
| O2 | C2 | C3 | N1 | 10.4° | 0.0° |
| O2 | C2 | C3 | C10 | 170.4° | 179.9° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H6 | 179.7° | 180.0° |
| C13 | C14 | C15 | H9 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.1° |
| C16 | C11 | C12 | C10 | 179.4° | 179.9° |
| C16 | C11 | C10 | C3 | 4.3° | 0.0° |
| C16 | C11 | C10 | O3 | 178.0° | 179.9° |
| C16 | C11 | C12 | H6 | 179.8° | 180.0° |
| C11 | C16 | C15 | H9 | 179.8° | 179.9° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.4° | 0.1° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H5 | 179.6° | 179.7° |
| C2 | C3 | C10 | C11 | 9.8° | 0.1° |
| C2 | C3 | N1 | C4 | 37.6° | 120.1° |
| C2 | C3 | N1 | C10 | 179.1° | 179.9° |
| C2 | C3 | C10 | O3 | 172.4° | 180.0° |
| C3 | C2 | O2 | H1 | 176.6° | 175.0° |
| C2 | C3 | N1 | H10 | 142.4° | 59.9° |
| C5 | C4 | C9 | C8 | 1.0° | 0.0° |
| C5 | C4 | C9 | N1 | 178.0° | 179.7° |
| C5 | C4 | N1 | C3 | 32.3° | 8.0° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C5 | C4 | C9 | H5 | 178.9° | 179.7° |
| C5 | C4 | N1 | H10 | 147.7° | 172.1° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.6° | 180.0° |
| C12 | C13 | C14 | H8 | 179.7° | 180.0° |
| C12 | C11 | C10 | C3 | 175.1° | 179.9° |
| C12 | C11 | C10 | O3 | 2.6° | 0.0° |
| C11 | C12 | C13 | H7 | 179.8° | 179.9° |
| C11 | C10 | C3 | N1 | 169.3° | 180.0° |
| C11 | C10 | C3 | O3 | 177.8° | 179.9° |
| C10 | C11 | C12 | H6 | 0.4° | 0.1° |
| C8 | C9 | C4 | H5 | 180.0° | 179.7° |
| C8 | C9 | C4 | N1 | 179.1° | 179.8° |
| C9 | C4 | N1 | C3 | 145.7° | 172.3° |
| C9 | C4 | C5 | H2 | 178.8° | 180.0° |
| C4 | C9 | C8 | H4 | 179.6° | 180.0° |
| C9 | C4 | N1 | H10 | 34.3° | 7.7° |
| C4 | N1 | C3 | H10 | 180.0° | 180.0° |
| C4 | N1 | C3 | C10 | 141.6° | 59.8° |
| N1 | C4 | C5 | H2 | 0.8° | 0.3° |
| N1 | C4 | C9 | H5 | 0.9° | 0.0° |
| N1 | C3 | C10 | O3 | 8.5° | 0.1° |
| C10 | C3 | N1 | H10 | 38.5° | 120.1° |
| H2 | C5 | C6 | H3 | 0.7° | 0.0° |
| H4 | C8 | C9 | H5 | 0.4° | 0.3° |
| H6 | C12 | C13 | H7 | 0.2° | 0.0° |
| H7 | C13 | C14 | H8 | 0.2° | 0.0° |
| H8 | C14 | C15 | H9 | 0.2° | 0.0° |
