F12
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C7 | doub | 1.22Å | 1.27Å | |
| C7 | O8 | sing | 1.35Å | 1.26Å | |
| C7 | C3 | sing | 1.46Å | 1.49Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.44Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.49Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | S6 | sing | 1.78Å | 1.74Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| S6 | C2 | sing | 1.73Å | 1.73Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.37Å | |
| N1 | C13 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C13 | O14 | doub | 1.21Å | 1.19Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C7 | O8 | 124.0° | 120.1° |
| O9 | C7 | C3 | 121.0° | 120.0° |
| O8 | C7 | C3 | 115.0° | 120.0° |
| C7 | O8 | HO8 | 109.5° | 119.9° |
| C7 | C3 | C4 | 124.4° | 121.7° |
| C7 | C3 | C2 | 124.9° | 121.7° |
| C4 | C3 | C2 | 110.8° | 116.7° |
| C3 | C4 | C5 | 115.1° | 117.2° |
| C3 | C4 | H4 | 122.5° | 121.4° |
| C3 | C2 | S6 | 109.4° | 103.2° |
| C3 | C2 | N1 | 121.9° | 128.4° |
| C5 | C4 | H4 | 122.4° | 121.4° |
| C4 | C5 | S6 | 110.3° | 103.3° |
| C4 | C5 | H5 | 124.9° | 128.4° |
| S6 | C5 | H5 | 124.8° | 128.3° |
| C5 | S6 | C2 | 94.5° | 99.6° |
| S6 | C2 | N1 | 128.7° | 128.4° |
| C2 | N1 | C13 | 125.5° | 120.0° |
| C2 | N1 | HN1 | 117.2° | 120.0° |
| C13 | N1 | HN1 | 117.2° | 120.0° |
| N1 | C13 | O14 | 121.6° | 120.0° |
| N1 | C13 | C12 | 118.1° | 120.0° |
| O14 | C13 | C12 | 120.3° | 120.0° |
| C13 | C12 | H121 | 109.5° | 109.5° |
| C13 | C12 | H122 | 109.5° | 109.5° |
| C13 | C12 | H123 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C7 | O8 | C3 | 178.8° | 180.0° |
| O9 | C7 | O8 | HO8 | 0.0° | 0.1° |
| O9 | C7 | C3 | C4 | 180.0° | 180.0° |
| O9 | C7 | C3 | C2 | 0.3° | 0.5° |
| O8 | C7 | C3 | C4 | 1.1° | 0.1° |
| O8 | C7 | C3 | C2 | 178.6° | 179.5° |
| C3 | C7 | O8 | HO8 | 178.8° | 179.9° |
| C7 | C3 | C4 | C2 | 179.7° | 179.5° |
| C7 | C3 | C4 | C5 | 179.8° | 180.0° |
| C7 | C3 | C4 | H4 | 0.2° | 0.2° |
| C7 | C3 | C2 | S6 | 180.0° | 180.0° |
| C7 | C3 | C2 | N1 | 0.4° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | S6 | 0.4° | 0.3° |
| C3 | C4 | C5 | H5 | 179.6° | 179.7° |
| C4 | C3 | C2 | S6 | 0.3° | 0.4° |
| C4 | C3 | C2 | N1 | 179.8° | 179.8° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C2 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C2 | S6 | C5 | 0.1° | 0.2° |
| C3 | C2 | S6 | N1 | 179.5° | 179.8° |
| C3 | C2 | N1 | C13 | 179.7° | 179.7° |
| C3 | C2 | N1 | HN1 | 0.3° | 0.2° |
| C4 | C5 | S6 | H5 | 180.0° | 180.0° |
| C4 | C5 | S6 | C2 | 0.2° | 0.0° |
| H4 | C4 | C5 | S6 | 179.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| C5 | S6 | C2 | N1 | 179.6° | 180.0° |
| H5 | C5 | S6 | C2 | 179.8° | 180.0° |
| S6 | C2 | N1 | C13 | 0.3° | 0.0° |
| S6 | C2 | N1 | HN1 | 179.7° | 180.0° |
| C2 | N1 | C13 | HN1 | 180.0° | 180.0° |
| C2 | N1 | C13 | O14 | 2.2° | 0.0° |
| C2 | N1 | C13 | C12 | 179.6° | 180.0° |
| N1 | C13 | O14 | C12 | 178.2° | 180.0° |
| N1 | C13 | C12 | H121 | 105.6° | 180.0° |
| N1 | C13 | C12 | H122 | 134.4° | 60.0° |
| N1 | C13 | C12 | H123 | 14.4° | 60.0° |
| HN1 | N1 | C13 | O14 | 177.8° | 180.0° |
| HN1 | N1 | C13 | C12 | 0.4° | 0.0° |
| O14 | C13 | C12 | H121 | 76.2° | 0.0° |
| O14 | C13 | C12 | H122 | 43.8° | 120.0° |
| O14 | C13 | C12 | H123 | 163.8° | 120.0° |
| C13 | C12 | H121 | H122 | 120.0° | 120.0° |
| C13 | C12 | H121 | H123 | 120.0° | 120.0° |
| C13 | C12 | H122 | H123 | 120.0° | 120.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
