F69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | sing | 1.48Å | 1.50Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.51Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | C6 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | doub | 1.35Å | 1.40Å | Aromatic |
| S11 | C7 | sing | 1.76Å | 1.73Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | S11 | sing | 1.76Å | 1.75Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O13 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C6 | 124.3° | 120.1° |
| C7 | C1 | C2 | 117.7° | 120.2° |
| C1 | C7 | C8 | 135.7° | 125.3° |
| C1 | C7 | S11 | 113.2° | 125.3° |
| C6 | C1 | C2 | 118.0° | 119.7° |
| C1 | C6 | C5 | 118.1° | 119.8° |
| C1 | C6 | C12 | 125.2° | 120.1° |
| C1 | C2 | C3 | 121.6° | 119.9° |
| C1 | C2 | H2 | 119.2° | 120.1° |
| C3 | C2 | H2 | 119.2° | 120.1° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.5° | 120.3° |
| C3 | C4 | H4 | 119.7° | 119.8° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.2° |
| C4 | C5 | H5 | 119.5° | 119.9° |
| C6 | C5 | H5 | 119.4° | 119.9° |
| C5 | C6 | C12 | 116.7° | 120.1° |
| C6 | C12 | O13 | 112.5° | 109.4° |
| C6 | C12 | H12 | 108.5° | 109.5° |
| C6 | C12 | H12A | 108.4° | 109.5° |
| C8 | C7 | S11 | 111.1° | 109.4° |
| C7 | C8 | C9 | 111.8° | 114.7° |
| C7 | C8 | H8 | 124.1° | 122.6° |
| C7 | S11 | C10 | 92.7° | 91.0° |
| C9 | C8 | H8 | 124.1° | 122.6° |
| C8 | C9 | C10 | 115.5° | 115.0° |
| C8 | C9 | H9 | 122.2° | 122.5° |
| C10 | C9 | H9 | 122.3° | 122.4° |
| C9 | C10 | S11 | 108.9° | 109.8° |
| C9 | C10 | H10 | 125.6° | 125.1° |
| S11 | C10 | H10 | 125.5° | 125.1° |
| O13 | C12 | H12 | 108.5° | 109.5° |
| O13 | C12 | H12A | 108.5° | 109.4° |
| C12 | O13 | HO13 | 109.5° | 114.0° |
| H12 | C12 | H12A | 110.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C6 | C2 | 178.5° | 179.8° |
| C7 | C1 | C2 | C3 | 179.6° | 179.7° |
| C7 | C1 | C2 | H2 | 0.4° | 0.2° |
| C7 | C1 | C6 | C5 | 179.3° | 179.7° |
| C7 | C1 | C6 | C12 | 0.5° | 0.2° |
| C1 | C7 | C8 | S11 | 178.4° | 179.7° |
| C1 | C7 | C8 | C9 | 179.7° | 180.0° |
| C1 | C7 | C8 | H8 | 0.3° | 0.1° |
| C1 | C7 | S11 | C10 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.0° |
| C6 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | C12 | 178.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C1 | C7 | C8 | 48.3° | 130.1° |
| C6 | C1 | C7 | S11 | 133.4° | 50.3° |
| C1 | C6 | C12 | O13 | 67.5° | 180.0° |
| C1 | C6 | C12 | H12 | 52.5° | 60.0° |
| C1 | C6 | C12 | H12A | 172.5° | 60.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | C12 | 178.0° | 180.0° |
| C2 | C1 | C7 | C8 | 133.3° | 49.7° |
| C2 | C1 | C7 | S11 | 45.1° | 129.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | C4 | H4 | 178.7° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.6° | 0.0° |
| C3 | C4 | C5 | H5 | 178.4° | 180.0° |
| H3 | C3 | C4 | C5 | 178.7° | 180.0° |
| H3 | C3 | C4 | H4 | 1.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C12 | 179.4° | 180.0° |
| H4 | C4 | C5 | C6 | 178.4° | 180.0° |
| H4 | C4 | C5 | H5 | 1.6° | 0.0° |
| C5 | C6 | C12 | O13 | 113.7° | 0.0° |
| C5 | C6 | C12 | H12 | 126.3° | 120.0° |
| C5 | C6 | C12 | H12A | 6.3° | 120.0° |
| H5 | C5 | C6 | C12 | 0.6° | 0.0° |
| C6 | C12 | O13 | H12 | 120.0° | 120.0° |
| C6 | C12 | O13 | H12A | 120.0° | 120.0° |
| C6 | C12 | H12 | H12A | 118.7° | 120.1° |
| C6 | C12 | O13 | HO13 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C7 | C8 | C9 | H9 | 179.7° | 179.9° |
| C8 | C7 | S11 | C10 | 1.6° | 0.3° |
| S11 | C7 | C8 | C9 | 1.3° | 0.3° |
| S11 | C7 | C8 | H8 | 178.6° | 179.8° |
| C7 | S11 | C10 | C9 | 1.4° | 0.3° |
| C7 | S11 | C10 | H10 | 178.6° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | S11 | 0.9° | 0.2° |
| C8 | C9 | C10 | H10 | 179.1° | 180.0° |
| H8 | C8 | C9 | C10 | 179.7° | 179.9° |
| H8 | C8 | C9 | H9 | 0.3° | 0.1° |
| C9 | C10 | S11 | H10 | 180.0° | 179.8° |
| H9 | C9 | C10 | S11 | 179.1° | 179.8° |
| H9 | C9 | C10 | H10 | 0.9° | 0.0° |
| O13 | C12 | H12 | H12A | 118.8° | 120.0° |
| H12 | C12 | O13 | HO13 | 59.9° | 60.0° |
| H12A | C12 | O13 | HO13 | 60.0° | 60.0° |
