F5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C3 | sing | 1.89Å | 1.90Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | N2 | sing | 1.38Å | 1.34Å | |
| C7 | N1 | doub | 1.30Å | 1.29Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C3 | C4 | 119.6° | 119.9° |
| BR1 | C3 | C2 | 118.8° | 119.9° |
| C4 | C3 | C2 | 121.6° | 120.2° |
| C3 | C4 | C5 | 118.9° | 120.2° |
| C3 | C4 | H3 | 120.5° | 119.9° |
| C3 | C2 | C1 | 119.2° | 120.1° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C5 | C4 | H3 | 120.6° | 119.9° |
| C4 | C5 | H4 | 119.6° | 120.1° |
| C2 | C1 | C6 | 120.8° | 119.8° |
| C2 | C1 | H1 | 119.6° | 120.1° |
| C1 | C2 | H2 | 120.4° | 119.9° |
| C5 | C6 | C1 | 118.7° | 119.8° |
| C5 | C6 | C7 | 120.9° | 120.2° |
| C6 | C5 | H4 | 119.6° | 120.1° |
| C1 | C6 | C7 | 120.4° | 120.1° |
| C6 | C1 | H1 | 119.6° | 120.1° |
| C6 | C7 | N2 | 117.1° | 120.0° |
| C6 | C7 | N1 | 122.0° | 120.0° |
| N2 | C7 | N1 | 120.9° | 120.0° |
| C7 | N2 | H6 | 120.0° | 120.0° |
| C7 | N2 | H7 | 120.0° | 120.0° |
| C7 | N1 | H5 | 112.0° | 120.0° |
| H6 | N2 | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C3 | C4 | C2 | 179.8° | 179.5° |
| BR1 | C3 | C4 | C5 | 179.7° | 180.0° |
| BR1 | C3 | C2 | C1 | 179.8° | 180.0° |
| BR1 | C3 | C4 | H3 | 0.4° | 0.3° |
| BR1 | C3 | C2 | H2 | 0.1° | 0.3° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.5° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H4 | 179.8° | 179.8° |
| C4 | C3 | C2 | H2 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C2 | C3 | C4 | H3 | 179.5° | 179.8° |
| C3 | C2 | C1 | H1 | 179.8° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C7 | 179.8° | 180.0° |
| C5 | C6 | C1 | C7 | 179.7° | 180.0° |
| C5 | C6 | C7 | N2 | 7.2° | 180.0° |
| C5 | C6 | C7 | N1 | 172.4° | 0.0° |
| C6 | C5 | C4 | H3 | 179.8° | 180.0° |
| C5 | C6 | C1 | H1 | 179.5° | 180.0° |
| C1 | C6 | C7 | N2 | 172.5° | 0.0° |
| C1 | C6 | C7 | N1 | 7.8° | 180.0° |
| C1 | C6 | C5 | H4 | 179.7° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C6 | C7 | N2 | N1 | 179.6° | 180.0° |
| C6 | C7 | N1 | H5 | 179.6° | 180.0° |
| C7 | C6 | C5 | H4 | 0.0° | 0.0° |
| C7 | C6 | C1 | H1 | 0.2° | 0.0° |
| C6 | C7 | N2 | H6 | 179.7° | 0.1° |
| C6 | C7 | N2 | H7 | 0.3° | 180.0° |
| N2 | C7 | N1 | H5 | 0.0° | 0.0° |
| C7 | N2 | H6 | H7 | 180.0° | 179.9° |
| N1 | C7 | N2 | H6 | 0.0° | 179.9° |
| N1 | C7 | N2 | H7 | 180.0° | 0.1° |
| H3 | C4 | C5 | H4 | 0.2° | 0.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
