Q5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.38Å | 1.47Å | Aromatic |
| C17 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.34Å | 1.33Å | Aromatic |
| O04 | C13 | doub | 1.22Å | 1.20Å | |
| C16 | C13 | sing | 1.47Å | 1.55Å | |
| C16 | S02 | sing | 1.76Å | 1.71Å | Aromatic |
| C19 | S02 | sing | 1.71Å | 1.70Å | Aromatic |
| C13 | N05 | sing | 1.35Å | 1.46Å | |
| N05 | C06 | sing | 1.46Å | 1.50Å | |
| C14 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C08 | sing | 1.39Å | 1.44Å | Aromatic |
| CL1 | C15 | sing | 1.74Å | 1.81Å | |
| C06 | C07 | sing | 1.53Å | 1.63Å | |
| C15 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C07 | O03 | sing | 1.43Å | 1.45Å | |
| C08 | O03 | sing | 1.36Å | 1.39Å | |
| C08 | C09 | doub | 1.39Å | 1.48Å | Aromatic |
| C11 | C09 | sing | 1.38Å | 1.43Å | Aromatic |
| C09 | C12 | sing | 1.51Å | 1.54Å | |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| N05 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 113.1° | 113.3° |
| C17 | C18 | C19 | 111.7° | 115.1° |
| C18 | C17 | H11 | 123.4° | 123.3° |
| C17 | C18 | H12 | 124.2° | 122.5° |
| C17 | C16 | C13 | 133.8° | 125.4° |
| C17 | C16 | S02 | 108.3° | 109.1° |
| C16 | C17 | H11 | 123.4° | 123.4° |
| C18 | C19 | S02 | 112.4° | 111.0° |
| C19 | C18 | H12 | 124.1° | 122.5° |
| C18 | C19 | H13 | 123.8° | 124.5° |
| O04 | C13 | C16 | 120.7° | 120.0° |
| O04 | C13 | N05 | 115.7° | 120.0° |
| C13 | C16 | S02 | 117.9° | 125.5° |
| C16 | C13 | N05 | 123.6° | 120.0° |
| C16 | S02 | C19 | 94.4° | 91.6° |
| S02 | C19 | H13 | 123.8° | 124.5° |
| C13 | N05 | C06 | 125.6° | 120.0° |
| C13 | N05 | H14 | 117.2° | 120.0° |
| N05 | C06 | C07 | 114.5° | 109.5° |
| N05 | C06 | H1 | 108.2° | 109.5° |
| N05 | C06 | H2 | 108.2° | 109.5° |
| C06 | N05 | H14 | 117.2° | 120.0° |
| C10 | C14 | C15 | 118.0° | 120.0° |
| C14 | C10 | C08 | 122.6° | 120.0° |
| C14 | C10 | H5 | 118.7° | 120.0° |
| C10 | C14 | H10 | 121.0° | 120.0° |
| C14 | C15 | CL1 | 118.4° | 119.9° |
| C14 | C15 | C11 | 121.2° | 120.1° |
| C15 | C14 | H10 | 121.0° | 120.0° |
| C10 | C08 | O03 | 121.8° | 120.1° |
| C10 | C08 | C09 | 118.9° | 119.9° |
| C08 | C10 | H5 | 118.7° | 120.0° |
| CL1 | C15 | C11 | 120.3° | 119.9° |
| C06 | C07 | O03 | 118.7° | 109.5° |
| C07 | C06 | H1 | 108.2° | 109.4° |
| C07 | C06 | H2 | 108.2° | 109.5° |
| C06 | C07 | H3 | 107.1° | 109.4° |
| C06 | C07 | H4 | 107.1° | 109.5° |
| C15 | C11 | C09 | 121.9° | 120.0° |
| C15 | C11 | H6 | 119.1° | 120.0° |
| C07 | O03 | C08 | 122.0° | 117.0° |
| O03 | C07 | H3 | 107.1° | 109.4° |
| O03 | C07 | H4 | 107.1° | 109.5° |
| O03 | C08 | C09 | 119.2° | 120.0° |
| C08 | C09 | C11 | 117.4° | 120.0° |
| C08 | C09 | C12 | 121.7° | 120.0° |
| C11 | C09 | C12 | 120.9° | 120.0° |
| C09 | C11 | H6 | 119.1° | 120.0° |
| C09 | C12 | H7 | 109.5° | 109.5° |
| C09 | C12 | H8 | 109.5° | 109.5° |
| C09 | C12 | H9 | 109.5° | 109.4° |
| H1 | C06 | H2 | 109.4° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.4° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C18 | C17 | C16 | C13 | 179.7° | 180.0° |
| C18 | C17 | C16 | S02 | 0.2° | 0.3° |
| C17 | C18 | C19 | S02 | 0.0° | 0.3° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C13 | O04 | 3.2° | 0.3° |
| C17 | C16 | C13 | S02 | 179.5° | 179.6° |
| C17 | C16 | S02 | C19 | 0.2° | 0.4° |
| C17 | C16 | C13 | N05 | 176.5° | 179.7° |
| C16 | C17 | C18 | H12 | 179.9° | 179.9° |
| C18 | C19 | S02 | C16 | 0.1° | 0.4° |
| C18 | C19 | S02 | H13 | 180.0° | 179.6° |
| C19 | C18 | C17 | H11 | 179.9° | 179.9° |
| O04 | C13 | C16 | N05 | 179.8° | 179.9° |
| O04 | C13 | C16 | S02 | 177.3° | 179.9° |
| O04 | C13 | N05 | C06 | 0.2° | 0.1° |
| O04 | C13 | N05 | H14 | 179.8° | 180.0° |
| C13 | C16 | S02 | C19 | 179.8° | 179.9° |
| C16 | C13 | N05 | C06 | 179.6° | 180.0° |
| C13 | C16 | C17 | H11 | 0.3° | 0.1° |
| C16 | C13 | N05 | H14 | 0.4° | 0.1° |
| S02 | C16 | C13 | N05 | 3.0° | 0.1° |
| S02 | C16 | C17 | H11 | 179.8° | 179.8° |
| C16 | S02 | C19 | H13 | 179.9° | 179.9° |
| S02 | C19 | C18 | H12 | 180.0° | 179.7° |
| C13 | N05 | C06 | H14 | 180.0° | 179.9° |
| C13 | N05 | C06 | C07 | 138.1° | 180.0° |
| C13 | N05 | C06 | H1 | 17.3° | 60.1° |
| C13 | N05 | C06 | H2 | 101.2° | 59.9° |
| N05 | C06 | C07 | H1 | 120.7° | 120.0° |
| N05 | C06 | C07 | H2 | 120.8° | 120.1° |
| N05 | C06 | C07 | O03 | 0.6° | 65.1° |
| N05 | C06 | H1 | H2 | 117.7° | 120.0° |
| N05 | C06 | C07 | H3 | 120.7° | 175.0° |
| N05 | C06 | C07 | H4 | 121.9° | 55.0° |
| C10 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C10 | C08 | H5 | 180.0° | 179.9° |
| C10 | C14 | C15 | CL1 | 180.0° | 179.9° |
| C10 | C14 | C15 | C11 | 0.1° | 0.3° |
| C14 | C10 | C08 | O03 | 179.9° | 179.9° |
| C14 | C10 | C08 | C09 | 0.1° | 0.2° |
| C15 | C14 | C10 | C08 | 0.1° | 0.1° |
| C14 | C15 | CL1 | C11 | 179.9° | 179.8° |
| C14 | C15 | C11 | C09 | 0.1° | 0.2° |
| C15 | C14 | C10 | H5 | 179.9° | 180.0° |
| C14 | C15 | C11 | H6 | 179.9° | 179.7° |
| C10 | C08 | O03 | C07 | 25.5° | 0.3° |
| C10 | C08 | O03 | C09 | 179.9° | 179.7° |
| C10 | C08 | C09 | C11 | 0.2° | 0.3° |
| C10 | C08 | C09 | C12 | 180.0° | 179.8° |
| C08 | C10 | C14 | H10 | 179.9° | 180.0° |
| CL1 | C15 | C11 | C09 | 179.9° | 180.0° |
| CL1 | C15 | C11 | H6 | 0.2° | 0.1° |
| CL1 | C15 | C14 | H10 | 0.0° | 0.0° |
| C06 | C07 | O03 | H3 | 121.3° | 119.9° |
| C06 | C07 | O03 | H4 | 121.3° | 120.1° |
| C06 | C07 | O03 | C08 | 118.5° | 180.0° |
| C07 | C06 | H1 | H2 | 117.7° | 120.0° |
| C06 | C07 | H3 | H4 | 115.8° | 120.0° |
| C07 | C06 | N05 | H14 | 41.9° | 0.1° |
| C15 | C11 | C09 | C08 | 0.2° | 0.1° |
| C15 | C11 | C09 | H6 | 180.0° | 179.9° |
| C15 | C11 | C09 | C12 | 180.0° | 180.0° |
| C11 | C15 | C14 | H10 | 179.9° | 179.8° |
| C07 | O03 | C08 | C09 | 154.3° | 180.0° |
| O03 | C07 | C06 | H1 | 121.3° | 175.0° |
| O03 | C07 | C06 | H2 | 120.1° | 55.0° |
| O03 | C07 | H3 | H4 | 115.8° | 120.0° |
| O03 | C08 | C09 | C11 | 179.9° | 180.0° |
| O03 | C08 | C09 | C12 | 0.1° | 0.1° |
| C08 | O03 | C07 | H3 | 2.8° | 60.1° |
| C08 | O03 | C07 | H4 | 120.2° | 59.9° |
| O03 | C08 | C10 | H5 | 0.0° | 0.0° |
| C08 | C09 | C11 | C12 | 179.8° | 179.9° |
| C09 | C08 | C10 | H5 | 179.9° | 179.7° |
| C08 | C09 | C11 | H6 | 179.8° | 180.0° |
| C08 | C09 | C12 | H7 | 89.9° | 90.0° |
| C08 | C09 | C12 | H8 | 150.1° | 150.0° |
| C08 | C09 | C12 | H9 | 30.1° | 30.0° |
| C11 | C09 | C12 | H7 | 89.9° | 90.1° |
| C11 | C09 | C12 | H8 | 30.1° | 29.9° |
| C11 | C09 | C12 | H9 | 150.1° | 149.9° |
| C12 | C09 | C11 | H6 | 0.0° | 0.1° |
| C09 | C12 | H7 | H8 | 120.0° | 120.0° |
| C09 | C12 | H7 | H9 | 120.0° | 119.9° |
| C09 | C12 | H8 | H9 | 120.0° | 120.0° |
| H1 | C06 | C07 | H3 | 0.0° | 55.0° |
| H1 | C06 | C07 | H4 | 117.3° | 65.0° |
| H1 | C06 | N05 | H14 | 162.7° | 120.0° |
| H2 | C06 | C07 | H3 | 118.6° | 65.0° |
| H2 | C06 | C07 | H4 | 1.2° | 175.0° |
| H2 | C06 | N05 | H14 | 78.8° | 120.0° |
| H5 | C10 | C14 | H10 | 0.1° | 0.1° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H11 | C17 | C18 | H12 | 0.1° | 0.0° |
| H12 | C18 | C19 | H13 | 0.0° | 0.1° |
