BFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | F5 | sing | 1.35Å | 1.33Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| CE1 | CE2 | sing | 1.53Å | 1.55Å | |
| CE1 | C1' | sing | 1.51Å | 1.53Å | |
| CE1 | N | sing | 1.47Å | 1.44Å | |
| CE1 | HE1 | sing | 1.09Å | 1.11Å | |
| CE2 | HE21 | sing | 1.09Å | 1.12Å | |
| CE2 | HE22 | sing | 1.09Å | 1.11Å | |
| CE2 | HE23 | sing | 1.09Å | 1.12Å | |
| C1' | C2' | doub | 1.38Å | 1.41Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.41Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.38Å | 1.41Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.38Å | 1.40Å | Aromatic |
| C4' | BR4 | sing | 1.89Å | 1.85Å | |
| C5' | C6' | doub | 1.38Å | 1.39Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 119.6° |
| C2 | C1 | C | 121.0° | 120.2° |
| C1 | C2 | C3 | 119.6° | 119.8° |
| C1 | C2 | O2 | 119.9° | 120.1° |
| C6 | C1 | C | 119.1° | 120.2° |
| C1 | C6 | C5 | 120.4° | 119.9° |
| C1 | C6 | H6 | 120.4° | 120.1° |
| C1 | C | N | 119.9° | 120.0° |
| C1 | C | O | 119.1° | 120.0° |
| C3 | C2 | O2 | 120.5° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C2 | O2 | HO2 | 119.8° | 106.8° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.4° |
| C3 | C4 | H4 | 120.2° | 119.8° |
| C5 | C4 | H4 | 119.9° | 119.8° |
| C4 | C5 | C6 | 119.8° | 120.2° |
| C4 | C5 | F5 | 120.2° | 119.9° |
| C6 | C5 | F5 | 120.1° | 119.9° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| N | C | O | 121.0° | 120.0° |
| C | N | CE1 | 118.6° | 120.0° |
| C | N | HN | 121.9° | 120.0° |
| CE2 | CE1 | C1' | 109.7° | 109.5° |
| CE2 | CE1 | N | 110.5° | 109.4° |
| CE2 | CE1 | HE1 | 109.0° | 109.4° |
| CE1 | CE2 | HE21 | 109.7° | 109.5° |
| CE1 | CE2 | HE22 | 112.1° | 109.5° |
| CE1 | CE2 | HE23 | 112.1° | 109.5° |
| C1' | CE1 | N | 110.5° | 109.5° |
| C1' | CE1 | HE1 | 108.9° | 109.6° |
| CE1 | C1' | C2' | 120.9° | 120.0° |
| CE1 | C1' | C6' | 119.8° | 120.0° |
| N | CE1 | HE1 | 108.1° | 109.5° |
| CE1 | N | HN | 119.2° | 120.0° |
| HE21 | CE2 | HE22 | 112.2° | 109.4° |
| HE21 | CE2 | HE23 | 112.1° | 109.5° |
| HE22 | CE2 | HE23 | 98.2° | 109.4° |
| C2' | C1' | C6' | 119.3° | 120.0° |
| C1' | C2' | C3' | 120.2° | 120.0° |
| C1' | C2' | H2' | 119.9° | 120.0° |
| C1' | C6' | C5' | 120.8° | 120.0° |
| C1' | C6' | H6' | 120.1° | 119.9° |
| C3' | C2' | H2' | 119.9° | 120.0° |
| C2' | C3' | C4' | 119.5° | 120.0° |
| C2' | C3' | H3' | 120.2° | 120.0° |
| C4' | C3' | H3' | 120.3° | 120.0° |
| C3' | C4' | C5' | 120.1° | 119.9° |
| C3' | C4' | BR4 | 120.8° | 120.0° |
| C5' | C4' | BR4 | 119.1° | 120.1° |
| C4' | C5' | C6' | 120.1° | 120.0° |
| C4' | C5' | H5' | 120.3° | 119.9° |
| C6' | C5' | H5' | 119.6° | 120.0° |
| C5' | C6' | H6' | 119.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C | 179.9° | 179.7° |
| C1 | C2 | C3 | O2 | 179.8° | 179.5° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C1 | C2 | C3 | H3 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 1.1° | 0.3° |
| C2 | C1 | C6 | H6 | 178.9° | 179.8° |
| C2 | C1 | C | N | 164.7° | 179.7° |
| C2 | C1 | C | O | 15.4° | 0.3° |
| C1 | C2 | O2 | HO2 | 180.0° | 90.5° |
| C6 | C1 | C2 | C3 | 0.5° | 0.6° |
| C6 | C1 | C2 | O2 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | F5 | 179.4° | 179.9° |
| C6 | C1 | C | N | 15.2° | 0.0° |
| C6 | C1 | C | O | 164.6° | 180.0° |
| C | C1 | C2 | C3 | 179.5° | 179.8° |
| C | C1 | C2 | O2 | 0.3° | 0.3° |
| C | C1 | C6 | C5 | 179.0° | 180.0° |
| C | C1 | C6 | H6 | 1.0° | 0.1° |
| C1 | C | N | O | 179.8° | 179.9° |
| C1 | C | N | CE1 | 176.6° | 180.0° |
| C1 | C | N | HN | 3.3° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.0° | 0.2° |
| C2 | C3 | C4 | H4 | 179.0° | 179.7° |
| C3 | C2 | O2 | HO2 | 0.2° | 90.0° |
| O2 | C2 | C3 | C4 | 179.3° | 180.0° |
| O2 | C2 | C3 | H3 | 0.7° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | F5 | 179.5° | 180.0° |
| H3 | C3 | C4 | C5 | 179.0° | 180.0° |
| H3 | C3 | C4 | H4 | 1.0° | 0.1° |
| C4 | C5 | C6 | F5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | F5 | 0.5° | 0.1° |
| F5 | C5 | C6 | H6 | 0.5° | 0.0° |
| C | N | CE1 | CE2 | 129.9° | 89.9° |
| C | N | CE1 | C1' | 108.5° | 150.1° |
| C | N | CE1 | HN | 173.5° | 179.9° |
| C | N | CE1 | HE1 | 10.7° | 30.0° |
| O | C | N | CE1 | 3.2° | 0.0° |
| O | C | N | HN | 176.5° | 180.0° |
| CE2 | CE1 | C1' | N | 122.0° | 120.0° |
| CE2 | CE1 | C1' | HE1 | 119.3° | 120.0° |
| CE2 | CE1 | N | HE1 | 119.3° | 119.9° |
| CE1 | CE2 | HE21 | HE22 | 125.3° | 120.1° |
| CE1 | CE2 | HE21 | HE23 | 125.2° | 120.0° |
| CE1 | CE2 | HE22 | HE23 | 118.0° | 120.0° |
| CE2 | CE1 | C1' | C2' | 96.2° | 90.0° |
| CE2 | CE1 | C1' | C6' | 83.7° | 90.3° |
| CE2 | CE1 | N | HN | 56.5° | 90.0° |
| C1' | CE1 | N | HE1 | 119.2° | 120.1° |
| C1' | CE1 | CE2 | HE21 | 179.9° | 60.0° |
| C1' | CE1 | CE2 | HE22 | 54.7° | 180.0° |
| C1' | CE1 | CE2 | HE23 | 54.7° | 60.0° |
| CE1 | C1' | C2' | C6' | 179.9° | 179.8° |
| CE1 | C1' | C2' | C3' | 178.1° | 180.0° |
| CE1 | C1' | C2' | H2' | 1.9° | 0.0° |
| CE1 | C1' | C6' | C5' | 177.2° | 179.7° |
| CE1 | C1' | C6' | H6' | 2.8° | 0.3° |
| C1' | CE1 | N | HN | 65.1° | 30.0° |
| N | CE1 | CE2 | HE21 | 57.9° | 60.0° |
| N | CE1 | CE2 | HE22 | 176.7° | 60.0° |
| N | CE1 | CE2 | HE23 | 67.3° | 180.0° |
| N | CE1 | C1' | C2' | 141.8° | 150.0° |
| N | CE1 | C1' | C6' | 38.3° | 29.7° |
| HE1 | CE1 | CE2 | HE21 | 60.8° | 179.9° |
| HE1 | CE1 | CE2 | HE22 | 64.6° | 59.9° |
| HE1 | CE1 | CE2 | HE23 | 174.0° | 60.1° |
| HE1 | CE1 | C1' | C2' | 23.1° | 30.0° |
| HE1 | CE1 | C1' | C6' | 157.0° | 149.8° |
| HE1 | CE1 | N | HN | 175.8° | 150.1° |
| HE21 | CE2 | HE22 | HE23 | 118.0° | 120.0° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.3° | 0.0° |
| C1' | C2' | C3' | H3' | 179.7° | 180.0° |
| C2' | C1' | C6' | C5' | 2.7° | 0.5° |
| C2' | C1' | C6' | H6' | 177.3° | 180.0° |
| C6' | C1' | C2' | C3' | 1.7° | 0.2° |
| C6' | C1' | C2' | H2' | 178.2° | 179.8° |
| C1' | C6' | C5' | C4' | 1.6° | 0.5° |
| C1' | C6' | C5' | H6' | 179.9° | 179.5° |
| C1' | C6' | C5' | H5' | 178.4° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 1.4° | 0.0° |
| C2' | C3' | C4' | BR4 | 177.8° | 180.0° |
| H2' | C2' | C3' | C4' | 179.7° | 180.0° |
| H2' | C2' | C3' | H3' | 0.3° | 0.0° |
| C3' | C4' | C5' | BR4 | 179.3° | 179.9° |
| C3' | C4' | C5' | C6' | 0.5° | 0.2° |
| C3' | C4' | C5' | H5' | 179.5° | 180.0° |
| H3' | C3' | C4' | C5' | 178.5° | 180.0° |
| H3' | C3' | C4' | BR4 | 2.2° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.8° |
| C4' | C5' | C6' | H6' | 178.4° | 180.0° |
| BR4 | C4' | C5' | C6' | 178.8° | 179.7° |
| BR4 | C4' | C5' | H5' | 1.2° | 0.1° |
| H5' | C5' | C6' | H6' | 1.6° | 0.3° |
