LQN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | SE1 | sing | 1.96Å | 1.59Å | |
| C21 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.50Å | |
| C15 | O1 | doub | 1.22Å | 1.22Å | |
| C15 | N1 | sing | 1.35Å | 1.31Å | |
| N1 | C14 | sing | 1.40Å | 1.36Å | |
| C14 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.48Å | |
| C9 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| F2 | C4 | sing | 1.40Å | 1.32Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | F1 | sing | 1.40Å | 1.32Å | |
| C4 | F3 | sing | 1.40Å | 1.32Å | |
| SE1 | H1 | sing | 1.56Å | 1.46Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 120.2° | 120.3° |
| C19 | C20 | C21 | 120.7° | 120.1° |
| C19 | C20 | H2 | 119.6° | 120.0° |
| C20 | C19 | H3 | 119.9° | 119.8° |
| C19 | C18 | C17 | 119.5° | 120.1° |
| C18 | C19 | H3 | 119.9° | 119.9° |
| C19 | C18 | H4 | 120.3° | 119.9° |
| C20 | C21 | SE1 | 123.5° | 120.1° |
| C20 | C21 | C16 | 118.6° | 119.9° |
| C21 | C20 | H2 | 119.6° | 119.9° |
| C18 | C17 | C16 | 119.7° | 119.8° |
| C17 | C18 | H4 | 120.3° | 119.9° |
| C18 | C17 | H5 | 120.1° | 120.1° |
| SE1 | C21 | C16 | 117.9° | 120.1° |
| C21 | SE1 | H1 | 109.5° | 101.0° |
| C21 | C16 | C17 | 121.3° | 119.7° |
| C21 | C16 | C15 | 118.3° | 120.1° |
| C17 | C16 | C15 | 120.4° | 120.1° |
| C16 | C17 | H5 | 120.1° | 120.1° |
| C16 | C15 | O1 | 119.3° | 120.0° |
| C16 | C15 | N1 | 118.6° | 120.0° |
| O1 | C15 | N1 | 121.9° | 120.0° |
| C15 | N1 | C14 | 122.8° | 120.0° |
| C15 | N1 | H6 | 118.6° | 119.9° |
| N1 | C14 | C10 | 128.8° | 120.1° |
| N1 | C14 | C13 | 112.6° | 120.0° |
| C14 | N1 | H6 | 118.6° | 120.0° |
| C10 | C14 | C13 | 118.6° | 119.9° |
| C14 | C10 | C9 | 119.8° | 119.9° |
| C14 | C10 | H7 | 120.1° | 120.1° |
| C14 | C13 | C12 | 120.7° | 120.2° |
| C14 | C13 | H8 | 119.6° | 119.9° |
| C10 | C9 | C8 | 124.5° | 120.1° |
| C10 | C9 | C11 | 119.9° | 119.8° |
| C9 | C10 | H7 | 120.1° | 120.1° |
| C13 | C12 | C11 | 121.6° | 120.2° |
| C12 | C13 | H8 | 119.7° | 119.9° |
| C13 | C12 | H9 | 119.2° | 119.9° |
| C2 | C1 | C8 | 119.7° | 119.9° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C2 | C1 | H11 | 120.1° | 120.1° |
| C1 | C2 | H14 | 120.0° | 119.9° |
| C1 | C8 | C9 | 119.3° | 120.2° |
| C1 | C8 | C7 | 120.2° | 119.7° |
| C8 | C1 | H11 | 120.2° | 120.0° |
| C8 | C9 | C11 | 115.6° | 120.1° |
| C9 | C8 | C7 | 120.4° | 120.1° |
| C9 | C11 | C12 | 119.4° | 120.0° |
| C9 | C11 | H10 | 120.3° | 120.0° |
| C2 | C3 | C4 | 119.4° | 119.8° |
| C2 | C3 | C5 | 120.5° | 120.3° |
| C3 | C2 | H14 | 120.0° | 120.0° |
| C8 | C7 | C5 | 120.1° | 119.9° |
| C8 | C7 | H12 | 120.0° | 120.1° |
| C11 | C12 | H9 | 119.2° | 119.9° |
| C12 | C11 | H10 | 120.3° | 120.0° |
| F2 | C4 | C3 | 109.7° | 109.5° |
| F2 | C4 | F1 | 109.4° | 109.5° |
| F2 | C4 | F3 | 110.5° | 109.5° |
| C4 | C3 | C5 | 120.0° | 119.9° |
| C3 | C4 | F1 | 109.9° | 109.5° |
| C3 | C4 | F3 | 107.4° | 109.4° |
| C3 | C5 | C7 | 119.6° | 120.1° |
| C3 | C5 | H13 | 120.2° | 119.9° |
| C5 | C7 | H12 | 120.0° | 120.0° |
| C7 | C5 | H13 | 120.2° | 119.9° |
| F1 | C4 | F3 | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H3 | 180.0° | 179.9° |
| C19 | C20 | C21 | H2 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C19 | C20 | C21 | SE1 | 179.7° | 180.0° |
| C19 | C20 | C21 | C16 | 0.4° | 0.2° |
| C20 | C19 | C18 | H4 | 179.8° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C18 | C17 | H4 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.4° | 0.2° |
| C18 | C19 | C20 | H2 | 179.9° | 180.0° |
| C19 | C18 | C17 | H5 | 179.5° | 180.0° |
| C20 | C21 | SE1 | C16 | 179.9° | 179.7° |
| C20 | C21 | C16 | C17 | 0.7° | 0.5° |
| C20 | C21 | C16 | C15 | 179.1° | 179.7° |
| C20 | C21 | SE1 | H1 | 180.0° | 89.7° |
| C21 | C20 | C19 | H3 | 179.9° | 180.0° |
| C18 | C17 | C16 | C21 | 0.7° | 0.5° |
| C18 | C17 | C16 | H5 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 179.1° | 179.7° |
| C17 | C18 | C19 | H3 | 179.9° | 180.0° |
| SE1 | C21 | C16 | C17 | 179.4° | 179.8° |
| SE1 | C21 | C16 | C15 | 1.0° | 0.0° |
| SE1 | C21 | C20 | H2 | 0.3° | 0.0° |
| C21 | C16 | C17 | C15 | 178.3° | 179.7° |
| C21 | C16 | C15 | O1 | 54.5° | 0.0° |
| C21 | C16 | C15 | N1 | 129.0° | 180.0° |
| C16 | C21 | SE1 | H1 | 0.1° | 90.0° |
| C16 | C21 | C20 | H2 | 179.6° | 179.7° |
| C21 | C16 | C17 | H5 | 179.2° | 179.7° |
| C17 | C16 | C15 | O1 | 123.9° | 179.7° |
| C17 | C16 | C15 | N1 | 52.6° | 0.3° |
| C16 | C17 | C18 | H4 | 179.5° | 179.7° |
| C16 | C15 | O1 | N1 | 176.4° | 180.0° |
| C16 | C15 | N1 | C14 | 163.7° | 174.7° |
| C15 | C16 | C17 | H5 | 0.9° | 0.0° |
| C16 | C15 | N1 | H6 | 16.3° | 5.4° |
| O1 | C15 | N1 | C14 | 12.7° | 5.3° |
| O1 | C15 | N1 | H6 | 167.3° | 174.7° |
| C15 | N1 | C14 | H6 | 180.0° | 179.9° |
| C15 | N1 | C14 | C10 | 7.6° | 146.7° |
| C15 | N1 | C14 | C13 | 170.7° | 33.5° |
| N1 | C14 | C10 | C13 | 178.2° | 179.8° |
| N1 | C14 | C10 | C9 | 178.3° | 180.0° |
| N1 | C14 | C13 | C12 | 179.1° | 180.0° |
| N1 | C14 | C10 | H7 | 1.8° | 0.1° |
| N1 | C14 | C13 | H8 | 0.9° | 0.1° |
| C14 | C10 | C9 | H7 | 180.0° | 179.9° |
| C10 | C14 | C13 | C12 | 0.7° | 0.2° |
| C14 | C10 | C9 | C8 | 177.6° | 180.0° |
| C14 | C10 | C9 | C11 | 1.0° | 0.0° |
| C10 | C14 | N1 | H6 | 172.4° | 33.2° |
| C10 | C14 | C13 | H8 | 179.3° | 179.7° |
| C13 | C14 | C10 | C9 | 0.1° | 0.2° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | C14 | N1 | H6 | 9.3° | 146.5° |
| C13 | C14 | C10 | H7 | 179.9° | 179.8° |
| C14 | C13 | C12 | H9 | 179.8° | 180.0° |
| C10 | C9 | C8 | C1 | 29.3° | 0.3° |
| C10 | C9 | C8 | C11 | 176.7° | 180.0° |
| C10 | C9 | C8 | C7 | 154.4° | 180.0° |
| C10 | C9 | C11 | C12 | 1.4° | 0.3° |
| C10 | C9 | C11 | H10 | 178.6° | 179.9° |
| C13 | C12 | C11 | C9 | 0.9° | 0.3° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | H10 | 179.1° | 179.9° |
| C2 | C1 | C8 | H11 | 180.0° | 180.0° |
| C2 | C1 | C8 | C9 | 178.2° | 180.0° |
| C1 | C2 | C3 | H14 | 180.0° | 180.0° |
| C2 | C1 | C8 | C7 | 2.0° | 0.3° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C3 | C5 | 0.5° | 0.3° |
| C1 | C8 | C9 | C7 | 176.3° | 179.7° |
| C1 | C8 | C9 | C11 | 147.4° | 179.7° |
| C8 | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C8 | C7 | C5 | 1.8° | 0.3° |
| C1 | C8 | C7 | H12 | 178.2° | 179.7° |
| C8 | C1 | C2 | H14 | 179.2° | 180.0° |
| C8 | C9 | C11 | C12 | 178.3° | 179.7° |
| C9 | C8 | C7 | C5 | 178.0° | 180.0° |
| C8 | C9 | C10 | H7 | 2.4° | 0.1° |
| C8 | C9 | C11 | H10 | 1.7° | 0.1° |
| C9 | C8 | C1 | H11 | 1.8° | 0.1° |
| C9 | C8 | C7 | H12 | 1.9° | 0.0° |
| C11 | C9 | C8 | C7 | 28.8° | 0.0° |
| C9 | C11 | C12 | H10 | 180.0° | 179.6° |
| C11 | C9 | C10 | H7 | 179.0° | 179.9° |
| C9 | C11 | C12 | H9 | 179.1° | 179.8° |
| C2 | C3 | C4 | F2 | 31.7° | 29.7° |
| C2 | C3 | C4 | C5 | 179.1° | 179.7° |
| C2 | C3 | C5 | C7 | 0.7° | 0.3° |
| C2 | C3 | C4 | F1 | 152.0° | 90.3° |
| C2 | C3 | C4 | F3 | 88.3° | 149.7° |
| C3 | C2 | C1 | H11 | 179.2° | 179.9° |
| C2 | C3 | C5 | H13 | 179.3° | 179.7° |
| C8 | C7 | C5 | C3 | 0.4° | 0.0° |
| C8 | C7 | C5 | H12 | 180.0° | 180.0° |
| C7 | C8 | C1 | H11 | 178.0° | 179.8° |
| C8 | C7 | C5 | H13 | 179.5° | 180.0° |
| C11 | C12 | C13 | H8 | 179.8° | 180.0° |
| F2 | C4 | C3 | F1 | 120.3° | 120.0° |
| F2 | C4 | C3 | F3 | 120.0° | 120.0° |
| F2 | C4 | C3 | C5 | 149.2° | 150.0° |
| F2 | C4 | F1 | F3 | 121.5° | 120.0° |
| C4 | C3 | C5 | C7 | 179.8° | 180.0° |
| C3 | C4 | F1 | F3 | 118.0° | 120.0° |
| C4 | C3 | C5 | H13 | 0.3° | 0.0° |
| C4 | C3 | C2 | H14 | 0.4° | 0.0° |
| C3 | C5 | C7 | H13 | 180.0° | 180.0° |
| C5 | C3 | C4 | F1 | 28.9° | 90.0° |
| C5 | C3 | C4 | F3 | 90.8° | 30.0° |
| C3 | C5 | C7 | H12 | 179.5° | 180.0° |
| C5 | C3 | C2 | H14 | 179.5° | 179.7° |
| H2 | C20 | C19 | H3 | 0.1° | 0.1° |
| H3 | C19 | C18 | H4 | 0.1° | 0.1° |
| H4 | C18 | C17 | H5 | 0.5° | 0.1° |
| H8 | C13 | C12 | H9 | 0.2° | 0.1° |
| H9 | C12 | C11 | H10 | 0.9° | 0.1° |
| H11 | C1 | C2 | H14 | 0.8° | 0.0° |
| H12 | C7 | C5 | H13 | 0.5° | 0.0° |
