5B1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C1 | sing | 1.46Å | 1.42Å | Aromatic |
| C7 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.34Å | |
| C1 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | BR1 | sing | 1.89Å | 1.89Å | |
| C4 | C3 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C1 | 135.0° | 134.0° |
| C6 | C7 | C2 | 119.3° | 119.7° |
| C7 | C6 | C5 | 117.5° | 119.6° |
| C7 | C6 | H6 | 121.3° | 120.2° |
| C1 | C7 | C2 | 105.7° | 106.3° |
| C7 | C1 | N1 | 124.8° | 126.1° |
| C7 | C1 | N2 | 111.1° | 107.7° |
| C7 | C2 | C3 | 123.9° | 119.4° |
| C7 | C2 | N3 | 104.1° | 106.8° |
| C6 | C5 | C4 | 123.1° | 120.6° |
| C6 | C5 | BR1 | 116.4° | 119.7° |
| C5 | C6 | H6 | 121.3° | 120.2° |
| N1 | C1 | N2 | 124.1° | 126.2° |
| C1 | N1 | HN1 | 109.5° | 120.0° |
| C1 | N1 | HN1A | 109.4° | 120.0° |
| C1 | N2 | N3 | 105.3° | 110.0° |
| C4 | C5 | BR1 | 120.5° | 119.7° |
| C5 | C4 | C3 | 120.0° | 120.8° |
| C5 | C4 | H4 | 120.0° | 119.6° |
| C4 | C3 | C2 | 116.2° | 119.8° |
| C3 | C4 | H4 | 120.0° | 119.6° |
| C4 | C3 | H3 | 121.9° | 120.1° |
| C3 | C2 | N3 | 132.0° | 133.7° |
| C2 | C3 | H3 | 121.9° | 120.1° |
| C2 | N3 | N2 | 113.8° | 109.2° |
| C2 | N3 | HN3 | 123.1° | 125.4° |
| N2 | N3 | HN3 | 123.1° | 125.4° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C1 | C2 | 179.5° | 179.7° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C1 | N1 | 0.3° | 0.0° |
| C6 | C7 | C1 | N2 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C7 | C6 | C5 | BR1 | 179.7° | 180.0° |
| C6 | C7 | C2 | C3 | 0.0° | 0.6° |
| C6 | C7 | C2 | N3 | 179.5° | 180.0° |
| C1 | C7 | C6 | C5 | 179.1° | 180.0° |
| C7 | C1 | N1 | N2 | 179.8° | 180.0° |
| C1 | C7 | C2 | C3 | 179.6° | 179.6° |
| C1 | C7 | C2 | N3 | 0.1° | 0.2° |
| C7 | C1 | N2 | N3 | 0.7° | 0.2° |
| C1 | C7 | C6 | H6 | 0.9° | 0.1° |
| C7 | C1 | N1 | HN1 | 76.5° | 0.1° |
| C7 | C1 | N1 | HN1A | 163.5° | 180.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.3° |
| C2 | C7 | C1 | N1 | 179.8° | 179.7° |
| C2 | C7 | C1 | N2 | 0.4° | 0.3° |
| C7 | C2 | C3 | C4 | 0.2° | 0.6° |
| C7 | C2 | C3 | N3 | 179.3° | 179.2° |
| C7 | C2 | N3 | N2 | 0.6° | 0.1° |
| C2 | C7 | C6 | H6 | 179.7° | 179.8° |
| C7 | C2 | C3 | H3 | 179.8° | 179.7° |
| C7 | C2 | N3 | HN3 | 179.5° | 180.0° |
| C6 | C5 | C4 | BR1 | 179.8° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| N1 | C1 | N2 | N3 | 179.4° | 179.8° |
| C1 | N1 | HN1 | HN1A | 120.0° | 180.0° |
| C1 | N2 | N3 | C2 | 0.8° | 0.1° |
| N2 | C1 | N1 | HN1 | 103.3° | 180.0° |
| N2 | C1 | N1 | HN1A | 16.6° | 0.0° |
| C1 | N2 | N3 | HN3 | 179.2° | 179.8° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C4 | C5 | C6 | H6 | 179.5° | 179.9° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| BR1 | C5 | C4 | C3 | 179.8° | 180.0° |
| BR1 | C5 | C6 | H6 | 0.3° | 0.0° |
| BR1 | C5 | C4 | H4 | 0.1° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | N3 | 179.2° | 179.8° |
| C3 | C2 | N3 | N2 | 180.0° | 179.4° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | N3 | HN3 | 0.0° | 0.8° |
| C2 | N3 | N2 | HN3 | 180.0° | 179.9° |
| N3 | C2 | C3 | H3 | 0.8° | 0.5° |
| H4 | C4 | C3 | H3 | 0.0° | 0.0° |
