S6F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CH3 | C | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C | O | doub | 1.21Å | 1.23Å | |
| C | N4 | sing | 1.35Å | 1.32Å | |
| C16 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| N4 | C12 | sing | 1.46Å | 1.46Å | |
| C19 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.45Å | |
| C15 | CL | sing | 1.74Å | 1.70Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| O4 | C11 | doub | 1.21Å | 1.23Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| CH3 | H1 | sing | 1.09Å | 1.10Å | |
| CH3 | H2 | sing | 1.09Å | 1.10Å | |
| CH3 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H31 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CH3 | C | O | 120.6° | 120.0° |
| CH3 | C | N4 | 114.4° | 120.0° |
| C | CH3 | H1 | 109.5° | 109.5° |
| C | CH3 | H2 | 109.5° | 109.5° |
| C | CH3 | H3 | 109.5° | 109.5° |
| C18 | C17 | C16 | 119.2° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C17 | C18 | H21 | 119.6° | 120.0° |
| C18 | C17 | H31 | 120.4° | 120.0° |
| C17 | C16 | C14 | 120.8° | 120.0° |
| C16 | C17 | H31 | 120.4° | 120.0° |
| C17 | C16 | H4 | 119.6° | 120.0° |
| C18 | C19 | C15 | 119.8° | 120.0° |
| C18 | C19 | H11 | 120.1° | 120.0° |
| C19 | C18 | H21 | 119.6° | 120.0° |
| O | C | N4 | 124.9° | 120.0° |
| C | N4 | C12 | 120.1° | 120.0° |
| C | N4 | H8 | 120.0° | 120.0° |
| C16 | C14 | C15 | 119.1° | 120.0° |
| C16 | C14 | C13 | 118.8° | 120.0° |
| C14 | C16 | H4 | 119.6° | 120.0° |
| N4 | C12 | C13 | 110.3° | 109.5° |
| N4 | C12 | C11 | 108.7° | 109.5° |
| C12 | N4 | H8 | 120.0° | 120.0° |
| N4 | C12 | H7 | 111.0° | 109.5° |
| C19 | C15 | C14 | 120.2° | 119.9° |
| C19 | C15 | CL | 116.9° | 120.0° |
| C15 | C19 | H11 | 120.1° | 120.0° |
| C15 | C14 | C13 | 122.1° | 120.0° |
| C14 | C15 | CL | 122.8° | 120.0° |
| C14 | C13 | C12 | 113.5° | 109.5° |
| C14 | C13 | H6 | 108.5° | 109.4° |
| C14 | C13 | H5 | 108.4° | 109.4° |
| C13 | C12 | C11 | 107.4° | 109.5° |
| C12 | C13 | H6 | 108.4° | 109.5° |
| C12 | C13 | H5 | 108.5° | 109.5° |
| C13 | C12 | H7 | 109.5° | 109.4° |
| C12 | C11 | O4 | 122.4° | 120.0° |
| C11 | C12 | H7 | 109.9° | 109.4° |
| C12 | C11 | H9 | 118.8° | 120.0° |
| O4 | C11 | H9 | 118.8° | 120.0° |
| H1 | CH3 | H2 | 109.5° | 109.5° |
| H1 | CH3 | H3 | 109.4° | 109.4° |
| H2 | CH3 | H3 | 109.5° | 109.5° |
| H6 | C13 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CH3 | C | O | N4 | 176.7° | 180.0° |
| CH3 | C | N4 | C12 | 176.5° | 180.0° |
| CH3 | C | N4 | H8 | 3.6° | 0.3° |
| C | CH3 | H1 | H2 | 120.0° | 120.0° |
| C | CH3 | H1 | H3 | 120.0° | 120.0° |
| C | CH3 | H2 | H3 | 120.0° | 120.0° |
| C18 | C17 | C16 | H31 | 180.0° | 180.0° |
| C17 | C18 | C19 | H21 | 180.0° | 180.0° |
| C18 | C17 | C16 | C14 | 0.9° | 0.3° |
| C17 | C18 | C19 | C15 | 1.9° | 0.0° |
| C17 | C18 | C19 | H11 | 178.1° | 180.0° |
| C18 | C17 | C16 | H4 | 179.1° | 179.9° |
| C16 | C17 | C18 | C19 | 2.5° | 0.0° |
| C17 | C16 | C14 | H4 | 180.0° | 179.8° |
| C17 | C16 | C14 | C15 | 1.3° | 0.5° |
| C17 | C16 | C14 | C13 | 179.7° | 180.0° |
| C16 | C17 | C18 | H21 | 177.5° | 180.0° |
| C18 | C19 | C15 | H11 | 180.0° | 180.0° |
| C18 | C19 | C15 | C14 | 0.4° | 0.3° |
| C18 | C19 | C15 | CL | 178.5° | 180.0° |
| C19 | C18 | C17 | H31 | 177.5° | 180.0° |
| O | C | N4 | C12 | 0.4° | 0.1° |
| O | C | N4 | H8 | 179.5° | 179.7° |
| O | C | CH3 | H1 | 0.0° | 0.0° |
| O | C | CH3 | H2 | 120.0° | 120.0° |
| O | C | CH3 | H3 | 120.0° | 120.0° |
| C | N4 | C12 | H8 | 180.0° | 179.7° |
| C | N4 | C12 | C13 | 105.8° | 154.7° |
| C | N4 | C12 | C11 | 136.7° | 85.2° |
| N4 | C | CH3 | H1 | 177.0° | 179.9° |
| N4 | C | CH3 | H2 | 62.9° | 60.0° |
| N4 | C | CH3 | H3 | 57.1° | 60.0° |
| C | N4 | C12 | H7 | 15.8° | 34.7° |
| C16 | C14 | C15 | C19 | 1.9° | 0.6° |
| C16 | C14 | C15 | C13 | 178.4° | 179.4° |
| C16 | C14 | C15 | CL | 180.0° | 179.7° |
| C16 | C14 | C13 | C12 | 97.9° | 100.0° |
| C14 | C16 | C17 | H31 | 179.1° | 179.7° |
| C16 | C14 | C13 | H6 | 141.5° | 140.0° |
| C16 | C14 | C13 | H5 | 22.7° | 20.0° |
| N4 | C12 | C13 | C14 | 56.0° | 65.0° |
| N4 | C12 | C13 | C11 | 118.3° | 120.1° |
| N4 | C12 | C13 | H7 | 122.4° | 120.0° |
| N4 | C12 | C11 | H7 | 121.7° | 120.0° |
| N4 | C12 | C11 | O4 | 37.9° | 0.0° |
| N4 | C12 | C13 | H6 | 176.6° | 175.0° |
| N4 | C12 | C13 | H5 | 64.6° | 55.0° |
| N4 | C12 | C11 | H9 | 142.1° | 179.9° |
| C19 | C15 | C14 | CL | 178.0° | 179.7° |
| C19 | C15 | C14 | C13 | 179.7° | 180.0° |
| C15 | C19 | C18 | H21 | 178.2° | 180.0° |
| C15 | C14 | C13 | C12 | 83.7° | 80.6° |
| C14 | C15 | C19 | H11 | 179.6° | 179.7° |
| C15 | C14 | C16 | H4 | 178.7° | 179.6° |
| C15 | C14 | C13 | H6 | 36.9° | 39.5° |
| C15 | C14 | C13 | H5 | 155.7° | 159.4° |
| C13 | C14 | C15 | CL | 1.7° | 0.3° |
| C14 | C13 | C12 | H6 | 120.6° | 120.0° |
| C14 | C13 | C12 | H5 | 120.6° | 120.0° |
| C14 | C13 | C12 | C11 | 174.3° | 175.0° |
| C13 | C14 | C16 | H4 | 0.3° | 0.2° |
| C14 | C13 | H6 | H5 | 118.2° | 119.9° |
| C14 | C13 | C12 | H7 | 66.4° | 55.1° |
| CL | C15 | C19 | H11 | 1.5° | 0.0° |
| C13 | C12 | C11 | H7 | 119.0° | 119.9° |
| C13 | C12 | C11 | O4 | 81.4° | 120.1° |
| C13 | C12 | N4 | H8 | 74.2° | 25.0° |
| C12 | C13 | H6 | H5 | 118.2° | 120.0° |
| C13 | C12 | C11 | H9 | 98.6° | 60.0° |
| C12 | C11 | O4 | H9 | 180.0° | 180.0° |
| C11 | C12 | N4 | H8 | 43.2° | 95.0° |
| C11 | C12 | C13 | H6 | 65.1° | 55.0° |
| C11 | C12 | C13 | H5 | 53.7° | 65.1° |
| O4 | C11 | C12 | H7 | 159.5° | 120.0° |
| H8 | N4 | C12 | H7 | 164.2° | 145.0° |
| H1 | CH3 | H2 | H3 | 119.9° | 119.9° |
| H11 | C19 | C18 | H21 | 1.8° | 0.0° |
| H21 | C18 | C17 | H31 | 2.4° | 0.0° |
| H31 | C17 | C16 | H4 | 0.9° | 0.1° |
| H6 | C13 | C12 | H7 | 54.2° | 64.9° |
| H5 | C13 | C12 | H7 | 173.0° | 175.0° |
| H7 | C12 | C11 | H9 | 20.5° | 59.9° |
