3B0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.39Å | 1.43Å | |
| N01 | C | doub | 1.32Å | 1.35Å | Aromatic |
| N01 | C05 | sing | 1.32Å | 1.35Å | Aromatic |
| C | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C04 | sing | 1.51Å | 1.50Å | |
| F02 | C04 | sing | 1.40Å | 1.35Å | |
| C04 | F01 | sing | 1.40Å | 1.33Å | |
| C04 | F | sing | 1.40Å | 1.33Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N01 | 116.9° | 119.8° |
| N | C | C01 | 118.3° | 119.7° |
| C | N | H4 | 109.5° | 120.0° |
| C | N | H5 | 109.5° | 120.0° |
| C | N01 | C05 | 116.6° | 121.6° |
| N01 | C | C01 | 124.7° | 120.5° |
| N01 | C05 | C02 | 123.2° | 120.9° |
| N01 | C05 | H3 | 118.4° | 119.6° |
| C | C01 | C03 | 117.5° | 119.1° |
| C | C01 | H1 | 121.3° | 120.4° |
| C05 | C02 | C03 | 118.9° | 119.3° |
| C05 | C02 | C04 | 120.4° | 120.3° |
| C02 | C05 | H3 | 118.4° | 119.6° |
| C01 | C03 | C02 | 119.1° | 118.5° |
| C03 | C01 | H1 | 121.3° | 120.5° |
| C01 | C03 | H2 | 120.5° | 120.7° |
| C03 | C02 | C04 | 120.7° | 120.3° |
| C02 | C03 | H2 | 120.4° | 120.8° |
| C02 | C04 | F02 | 108.4° | 109.5° |
| C02 | C04 | F01 | 110.9° | 109.5° |
| C02 | C04 | F | 108.1° | 109.5° |
| F02 | C04 | F01 | 111.6° | 109.5° |
| F02 | C04 | F | 113.5° | 109.4° |
| F01 | C04 | F | 104.3° | 109.5° |
| H4 | N | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N01 | C01 | 179.8° | 180.0° |
| N | C | N01 | C05 | 179.9° | 179.3° |
| N | C | C01 | C03 | 180.0° | 180.0° |
| N | C | C01 | H1 | 0.0° | 0.3° |
| C | N | H4 | H5 | 120.0° | 180.0° |
| C | N01 | C05 | C02 | 0.1° | 1.0° |
| N01 | C | C01 | C03 | 0.2° | 0.1° |
| N01 | C | C01 | H1 | 179.8° | 179.7° |
| C | N01 | C05 | H3 | 179.9° | 179.7° |
| N01 | C | N | H4 | 0.0° | 0.0° |
| N01 | C | N | H5 | 120.0° | 180.0° |
| C05 | N01 | C | C01 | 0.3° | 0.7° |
| N01 | C05 | C02 | H3 | 180.0° | 179.4° |
| N01 | C05 | C02 | C03 | 0.6° | 0.7° |
| N01 | C05 | C02 | C04 | 180.0° | 179.4° |
| C | C01 | C03 | H1 | 180.0° | 179.8° |
| C | C01 | C03 | C02 | 0.4° | 0.2° |
| C | C01 | C03 | H2 | 179.7° | 179.7° |
| C01 | C | N | H4 | 179.9° | 180.0° |
| C01 | C | N | H5 | 59.9° | 0.0° |
| C05 | C02 | C03 | C01 | 0.7° | 0.1° |
| C05 | C02 | C03 | C04 | 179.3° | 180.0° |
| C05 | C02 | C04 | F02 | 8.4° | 90.0° |
| C05 | C02 | C04 | F01 | 131.3° | 150.0° |
| C05 | C02 | C04 | F | 115.0° | 30.0° |
| C05 | C02 | C03 | H2 | 179.3° | 180.0° |
| C01 | C03 | C02 | H2 | 180.0° | 180.0° |
| C01 | C03 | C02 | C04 | 180.0° | 180.0° |
| C03 | C02 | C04 | F02 | 172.3° | 90.0° |
| C03 | C02 | C04 | F01 | 49.4° | 30.0° |
| C03 | C02 | C04 | F | 64.3° | 150.0° |
| C02 | C03 | C01 | H1 | 179.7° | 180.0° |
| C03 | C02 | C05 | H3 | 179.4° | 180.0° |
| C02 | C04 | F02 | F01 | 122.4° | 120.0° |
| C02 | C04 | F02 | F | 120.1° | 120.0° |
| C02 | C04 | F01 | F | 116.2° | 120.0° |
| C04 | C02 | C03 | H2 | 0.0° | 0.0° |
| C04 | C02 | C05 | H3 | 0.1° | 0.0° |
| F02 | C04 | F01 | F | 122.9° | 119.9° |
| H1 | C01 | C03 | H2 | 0.3° | 0.1° |
