Q5O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C11 | sing | 1.36Å | 1.38Å | |
| O1 | C15 | sing | 1.43Å | 1.38Å | |
| C13 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | F3 | sing | 1.40Å | 1.35Å | |
| C15 | F2 | sing | 1.40Å | 1.35Å | |
| C8 | N1 | sing | 1.40Å | 1.39Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | O2 | doub | 1.22Å | 1.19Å | |
| C7 | C3 | sing | 1.48Å | 1.52Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.34Å | |
| C6 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C16 | sing | 1.48Å | 1.50Å | |
| C16 | N2 | sing | 1.35Å | 1.35Å | |
| C16 | O3 | doub | 1.22Å | 1.22Å | |
| N2 | C17 | sing | 1.46Å | 1.45Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| F4 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| C18 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | CL1 | sing | 1.74Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 118.1° | 120.0° |
| C14 | C13 | C8 | 119.5° | 120.0° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C12 | C11 | 120.3° | 120.0° |
| C12 | C13 | C8 | 122.3° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C11 | O1 | 114.1° | 120.0° |
| C12 | C11 | C10 | 118.2° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C11 | O1 | C15 | 131.4° | 117.0° |
| O1 | C11 | C10 | 126.9° | 120.0° |
| O1 | C15 | F3 | 102.5° | 109.5° |
| O1 | C15 | F2 | 108.2° | 109.5° |
| O1 | C15 | H5 | 110.7° | 109.5° |
| C13 | C8 | N1 | 122.2° | 120.0° |
| C13 | C8 | C9 | 116.1° | 120.0° |
| C11 | C10 | C9 | 121.8° | 120.0° |
| C11 | C10 | H4 | 119.1° | 120.0° |
| F3 | C15 | F2 | 112.6° | 109.4° |
| F3 | C15 | H5 | 111.2° | 109.5° |
| F2 | C15 | H5 | 111.2° | 109.5° |
| N1 | C8 | C9 | 120.7° | 120.0° |
| C8 | N1 | C7 | 121.9° | 120.0° |
| C8 | N1 | H1 | 119.1° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.0° |
| C8 | C9 | H11 | 119.6° | 120.0° |
| C9 | C10 | H4 | 119.1° | 120.0° |
| C10 | C9 | H11 | 119.5° | 120.0° |
| N1 | C7 | O2 | 124.2° | 120.0° |
| N1 | C7 | C3 | 109.2° | 120.0° |
| C7 | N1 | H1 | 119.1° | 120.0° |
| C5 | C4 | C3 | 118.2° | 120.2° |
| C4 | C5 | C6 | 121.2° | 120.3° |
| C4 | C5 | H3 | 119.4° | 119.9° |
| C5 | C4 | CL1 | 119.7° | 119.9° |
| C4 | C3 | C7 | 124.1° | 120.1° |
| C4 | C3 | C2 | 120.5° | 119.9° |
| C3 | C4 | CL1 | 122.0° | 119.9° |
| O2 | C7 | C3 | 126.2° | 120.0° |
| C7 | C3 | C2 | 115.0° | 120.1° |
| C5 | C6 | F1 | 120.0° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.0° |
| C6 | C5 | H3 | 119.4° | 119.9° |
| C3 | C2 | C1 | 121.3° | 119.8° |
| C3 | C2 | H10 | 119.3° | 120.1° |
| F1 | C6 | C1 | 120.0° | 120.0° |
| C6 | C1 | C2 | 118.6° | 119.9° |
| C6 | C1 | C16 | 121.5° | 120.0° |
| C2 | C1 | C16 | 119.8° | 120.1° |
| C1 | C2 | H10 | 119.3° | 120.1° |
| C1 | C16 | N2 | 120.2° | 120.0° |
| C1 | C16 | O3 | 119.2° | 120.0° |
| N2 | C16 | O3 | 120.6° | 120.0° |
| C16 | N2 | C17 | 119.2° | 120.0° |
| C16 | N2 | H16 | 120.4° | 120.0° |
| N2 | C17 | C18 | 113.2° | 109.5° |
| N2 | C17 | H6 | 108.5° | 109.5° |
| N2 | C17 | H7 | 108.5° | 109.5° |
| C17 | N2 | H16 | 120.4° | 120.0° |
| C19 | C20 | C21 | 119.8° | 119.9° |
| C20 | C19 | C18 | 121.2° | 120.0° |
| C19 | C20 | H8 | 120.1° | 120.0° |
| C20 | C19 | H17 | 119.4° | 120.0° |
| C20 | C21 | F4 | 119.2° | 120.0° |
| C20 | C21 | C22 | 119.3° | 120.0° |
| C21 | C20 | H8 | 120.1° | 120.0° |
| C19 | C18 | C17 | 119.4° | 120.0° |
| C19 | C18 | C23 | 119.2° | 120.0° |
| C18 | C19 | H17 | 119.4° | 120.0° |
| F4 | C21 | C22 | 121.4° | 120.0° |
| C21 | C22 | C23 | 121.1° | 120.0° |
| C21 | C22 | H9 | 119.5° | 120.0° |
| C17 | C18 | C23 | 121.4° | 120.0° |
| C18 | C17 | H6 | 108.5° | 109.4° |
| C18 | C17 | H7 | 108.5° | 109.5° |
| C18 | C23 | C22 | 119.3° | 120.0° |
| C18 | C23 | H18 | 120.4° | 120.0° |
| C23 | C22 | H9 | 119.4° | 120.0° |
| C22 | C23 | H18 | 120.3° | 120.0° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.4° | 109.4° |
| H13 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | C8 | 175.9° | 180.0° |
| C14 | C13 | C12 | C11 | 178.1° | 180.0° |
| C14 | C13 | C8 | N1 | 11.7° | 0.0° |
| C14 | C13 | C8 | C9 | 179.4° | 179.7° |
| C14 | C13 | C12 | H12 | 1.9° | 0.0° |
| C13 | C14 | H13 | H14 | 120.0° | 119.9° |
| C13 | C14 | H13 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | O1 | 177.2° | 180.0° |
| C13 | C12 | C11 | C10 | 6.8° | 0.2° |
| C12 | C13 | C8 | N1 | 172.5° | 180.0° |
| C12 | C13 | C8 | C9 | 3.5° | 0.2° |
| C12 | C13 | C14 | H13 | 88.1° | 90.0° |
| C12 | C13 | C14 | H14 | 151.9° | 30.0° |
| C12 | C13 | C14 | H15 | 31.9° | 150.0° |
| C12 | C11 | O1 | C10 | 169.4° | 179.8° |
| C12 | C11 | O1 | C15 | 150.4° | 179.8° |
| C11 | C12 | C13 | C8 | 6.0° | 0.0° |
| C12 | C11 | C10 | C9 | 5.6° | 0.2° |
| C12 | C11 | C10 | H4 | 174.4° | 179.8° |
| C11 | O1 | C15 | F3 | 73.2° | 60.0° |
| C11 | O1 | C15 | F2 | 46.0° | 60.0° |
| O1 | C11 | C10 | C9 | 174.7° | 180.0° |
| O1 | C11 | C10 | H4 | 5.3° | 0.0° |
| C11 | O1 | C15 | H5 | 168.1° | 180.0° |
| O1 | C11 | C12 | H12 | 2.8° | 0.1° |
| C15 | O1 | C11 | C10 | 40.1° | 0.0° |
| O1 | C15 | F3 | F2 | 116.1° | 120.0° |
| O1 | C15 | F3 | H5 | 118.4° | 120.0° |
| O1 | C15 | F2 | H5 | 121.8° | 120.0° |
| C13 | C8 | N1 | C9 | 168.4° | 179.7° |
| C13 | C8 | C9 | C10 | 2.2° | 0.2° |
| C13 | C8 | N1 | C7 | 99.7° | 145.0° |
| C13 | C8 | N1 | H1 | 80.3° | 35.4° |
| C13 | C8 | C9 | H11 | 177.8° | 179.8° |
| C8 | C13 | C12 | H12 | 174.0° | 180.0° |
| C8 | C13 | C14 | H13 | 88.0° | 90.0° |
| C8 | C13 | C14 | H14 | 32.0° | 150.0° |
| C8 | C13 | C14 | H15 | 152.0° | 30.0° |
| C11 | C10 | C9 | C8 | 3.4° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | H11 | 176.6° | 180.0° |
| C10 | C11 | C12 | H12 | 173.2° | 179.7° |
| F3 | C15 | F2 | H5 | 125.6° | 119.9° |
| N1 | C8 | C9 | C10 | 171.3° | 180.0° |
| C8 | N1 | C7 | H1 | 180.0° | 179.6° |
| C8 | N1 | C7 | O2 | 6.8° | 4.2° |
| C8 | N1 | C7 | C3 | 166.7° | 175.8° |
| N1 | C8 | C9 | H11 | 8.7° | 0.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C9 | C8 | N1 | C7 | 68.7° | 34.7° |
| C9 | C8 | N1 | H1 | 111.3° | 144.9° |
| C8 | C9 | C10 | H4 | 176.6° | 180.0° |
| N1 | C7 | C3 | C4 | 64.1° | 179.9° |
| N1 | C7 | O2 | C3 | 172.5° | 179.9° |
| N1 | C7 | C3 | C2 | 108.8° | 0.0° |
| C5 | C4 | C3 | CL1 | 177.1° | 179.8° |
| C5 | C4 | C3 | C7 | 174.9° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C4 | C5 | C6 | F1 | 179.4° | 180.0° |
| C4 | C5 | C6 | C1 | 2.1° | 0.0° |
| C4 | C3 | C7 | O2 | 122.5° | 0.0° |
| C4 | C3 | C7 | C2 | 172.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 1.9° | 0.1° |
| C3 | C4 | C5 | H3 | 179.6° | 180.0° |
| C4 | C3 | C2 | H10 | 178.2° | 180.0° |
| O2 | C7 | C3 | C2 | 64.6° | 180.0° |
| O2 | C7 | N1 | H1 | 173.2° | 175.4° |
| C7 | C3 | C2 | C1 | 175.0° | 179.9° |
| C3 | C7 | N1 | H1 | 13.3° | 4.6° |
| C7 | C3 | C2 | H10 | 5.0° | 0.0° |
| C7 | C3 | C4 | CL1 | 8.0° | 0.3° |
| C5 | C6 | F1 | C1 | 178.5° | 180.0° |
| C5 | C6 | C1 | C2 | 2.6° | 0.0° |
| C5 | C6 | C1 | C16 | 178.3° | 180.0° |
| C6 | C5 | C4 | CL1 | 177.6° | 179.8° |
| C3 | C2 | C1 | C6 | 0.6° | 0.1° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | C16 | 179.8° | 179.9° |
| C2 | C3 | C4 | CL1 | 179.5° | 179.7° |
| F1 | C6 | C1 | C2 | 178.9° | 180.0° |
| F1 | C6 | C1 | C16 | 0.2° | 0.0° |
| F1 | C6 | C5 | H3 | 0.6° | 0.0° |
| C6 | C1 | C2 | C16 | 179.1° | 180.0° |
| C6 | C1 | C16 | N2 | 36.0° | 180.0° |
| C6 | C1 | C16 | O3 | 144.9° | 0.0° |
| C1 | C6 | C5 | H3 | 177.9° | 180.0° |
| C6 | C1 | C2 | H10 | 179.3° | 180.0° |
| C2 | C1 | C16 | N2 | 144.9° | 0.0° |
| C2 | C1 | C16 | O3 | 34.2° | 180.0° |
| C1 | C16 | N2 | O3 | 179.1° | 180.0° |
| C1 | C16 | N2 | C17 | 176.0° | 180.0° |
| C16 | C1 | C2 | H10 | 0.2° | 0.0° |
| C1 | C16 | N2 | H16 | 4.0° | 0.0° |
| C16 | N2 | C17 | H16 | 180.0° | 180.0° |
| C16 | N2 | C17 | C18 | 106.2° | 180.0° |
| C16 | N2 | C17 | H6 | 14.4° | 60.0° |
| C16 | N2 | C17 | H7 | 133.3° | 60.0° |
| O3 | C16 | N2 | C17 | 3.1° | 0.0° |
| O3 | C16 | N2 | H16 | 176.9° | 180.0° |
| N2 | C17 | C18 | C19 | 52.5° | 90.0° |
| N2 | C17 | C18 | H6 | 120.5° | 120.0° |
| N2 | C17 | C18 | H7 | 120.5° | 120.1° |
| N2 | C17 | C18 | C23 | 127.4° | 90.0° |
| N2 | C17 | H6 | H7 | 118.3° | 120.0° |
| C19 | C20 | C21 | H8 | 180.0° | 179.7° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | F4 | 178.3° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.1° |
| C20 | C19 | C18 | C17 | 178.9° | 180.0° |
| C20 | C19 | C18 | C23 | 1.0° | 0.0° |
| C21 | C20 | C19 | C18 | 1.1° | 0.0° |
| C20 | C21 | F4 | C22 | 178.7° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.1° |
| C20 | C21 | C22 | H9 | 179.8° | 179.9° |
| C21 | C20 | C19 | H17 | 178.9° | 180.0° |
| C19 | C18 | C17 | C23 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.4° | 0.0° |
| C19 | C18 | C17 | H6 | 68.0° | 150.0° |
| C19 | C18 | C17 | H7 | 173.0° | 30.1° |
| C18 | C19 | C20 | H8 | 178.9° | 179.8° |
| C19 | C18 | C23 | H18 | 179.6° | 180.0° |
| F4 | C21 | C22 | C23 | 178.9° | 180.0° |
| F4 | C21 | C20 | H8 | 1.7° | 0.3° |
| F4 | C21 | C22 | H9 | 1.1° | 0.0° |
| C21 | C22 | C23 | C18 | 0.2° | 0.0° |
| C21 | C22 | C23 | H9 | 180.0° | 180.0° |
| C22 | C21 | C20 | H8 | 179.5° | 179.8° |
| C21 | C22 | C23 | H18 | 179.8° | 179.9° |
| C17 | C18 | C23 | C22 | 179.6° | 180.0° |
| C18 | C17 | H6 | H7 | 118.3° | 119.9° |
| C18 | C17 | N2 | H16 | 73.8° | 0.0° |
| C17 | C18 | C19 | H17 | 1.1° | 0.1° |
| C17 | C18 | C23 | H18 | 0.5° | 0.0° |
| C18 | C23 | C22 | H18 | 180.0° | 180.0° |
| C23 | C18 | C17 | H6 | 112.0° | 30.0° |
| C23 | C18 | C17 | H7 | 6.9° | 150.0° |
| C18 | C23 | C22 | H9 | 179.8° | 180.0° |
| C23 | C18 | C19 | H17 | 178.9° | 180.0° |
| H3 | C5 | C4 | CL1 | 2.4° | 0.2° |
| H4 | C10 | C9 | H11 | 3.4° | 0.0° |
| H6 | C17 | N2 | H16 | 165.6° | 120.0° |
| H7 | C17 | N2 | H16 | 46.7° | 120.0° |
| H8 | C20 | C19 | H17 | 1.1° | 0.3° |
| H9 | C22 | C23 | H18 | 0.2° | 0.1° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
