F2L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C3 | sing | 1.40Å | 1.42Å | |
| F1 | C4 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| F2 | C8 | sing | 1.35Å | 1.35Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 122.4° | 120.0° |
| C1 | C2 | N1 | 115.3° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| O1 | C2 | N1 | 122.2° | 120.0° |
| C2 | N1 | C3 | 124.1° | 120.0° |
| C2 | N1 | H7 | 118.0° | 120.0° |
| N1 | C3 | C4 | 123.7° | 120.1° |
| N1 | C3 | C8 | 120.9° | 120.1° |
| C3 | N1 | H7 | 117.9° | 120.0° |
| F1 | C4 | C3 | 117.6° | 120.0° |
| F1 | C4 | C5 | 118.8° | 120.0° |
| C4 | C3 | C8 | 115.3° | 119.8° |
| C3 | C4 | C5 | 123.6° | 119.9° |
| C3 | C8 | F2 | 117.5° | 120.0° |
| C3 | C8 | C7 | 123.3° | 119.9° |
| C4 | C5 | C6 | 118.6° | 120.1° |
| C4 | C5 | H4 | 120.7° | 120.0° |
| F2 | C8 | C7 | 119.2° | 120.0° |
| C8 | C7 | C6 | 119.0° | 120.1° |
| C8 | C7 | H6 | 120.5° | 119.9° |
| C5 | C6 | C7 | 120.1° | 120.1° |
| C6 | C5 | H4 | 120.7° | 119.9° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C7 | C6 | H5 | 119.9° | 119.9° |
| C6 | C7 | H6 | 120.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 177.8° | 179.9° |
| C1 | C2 | N1 | C3 | 178.0° | 175.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | N1 | H7 | 1.9° | 5.0° |
| O1 | C2 | N1 | C3 | 4.0° | 5.0° |
| O1 | C2 | C1 | H1 | 0.0° | 90.0° |
| O1 | C2 | C1 | H2 | 120.0° | 30.1° |
| O1 | C2 | C1 | H3 | 120.0° | 150.0° |
| O1 | C2 | N1 | H7 | 176.0° | 175.0° |
| C2 | N1 | C3 | H7 | 180.0° | 180.0° |
| C2 | N1 | C3 | C4 | 56.2° | 91.4° |
| C2 | N1 | C3 | C8 | 120.5° | 88.9° |
| N1 | C2 | C1 | H1 | 177.9° | 90.0° |
| N1 | C2 | C1 | H2 | 62.1° | 150.0° |
| N1 | C2 | C1 | H3 | 57.9° | 30.0° |
| N1 | C3 | C4 | F1 | 4.5° | 0.3° |
| N1 | C3 | C4 | C8 | 176.9° | 179.8° |
| N1 | C3 | C4 | C5 | 179.1° | 179.7° |
| N1 | C3 | C8 | F2 | 1.3° | 0.2° |
| N1 | C3 | C8 | C7 | 178.6° | 179.7° |
| F1 | C4 | C3 | C5 | 176.4° | 180.0° |
| F1 | C4 | C3 | C8 | 178.6° | 180.0° |
| F1 | C4 | C5 | C6 | 179.2° | 180.0° |
| F1 | C4 | C5 | H4 | 0.8° | 0.1° |
| C4 | C3 | C8 | F2 | 178.3° | 180.0° |
| C4 | C3 | C8 | C7 | 1.7° | 0.1° |
| C3 | C4 | C5 | C6 | 2.8° | 0.0° |
| C3 | C4 | C5 | H4 | 177.2° | 180.0° |
| C4 | C3 | N1 | H7 | 123.8° | 88.6° |
| C8 | C3 | C4 | C5 | 2.2° | 0.0° |
| C3 | C8 | F2 | C7 | 180.0° | 179.9° |
| C3 | C8 | C7 | C6 | 1.8° | 0.0° |
| C3 | C8 | C7 | H6 | 178.2° | 180.0° |
| C8 | C3 | N1 | H7 | 59.5° | 91.1° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.8° | 0.0° |
| C4 | C5 | C6 | H5 | 177.2° | 180.0° |
| F2 | C8 | C7 | C6 | 178.2° | 180.0° |
| F2 | C8 | C7 | H6 | 1.9° | 0.0° |
| C8 | C7 | C6 | C5 | 2.4° | 0.0° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | H5 | 177.7° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 177.6° | 180.0° |
| C7 | C6 | C5 | H4 | 177.2° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C5 | C6 | H5 | 2.8° | 0.1° |
| H5 | C6 | C7 | H6 | 2.3° | 0.0° |
