6PB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.42Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C4 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.35Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| N7 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C61 | C6 | sing | 1.48Å | 1.49Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C62 | C61 | doub | 1.39Å | 1.39Å | Aromatic |
| C61 | C66 | sing | 1.39Å | 1.40Å | Aromatic |
| C62 | C63 | sing | 1.38Å | 1.39Å | Aromatic |
| C62 | H62 | sing | 1.08Å | 1.08Å | |
| BR63 | C63 | sing | 1.89Å | 1.94Å | |
| C63 | C64 | doub | 1.38Å | 1.39Å | Aromatic |
| C64 | C65 | sing | 1.38Å | 1.39Å | Aromatic |
| C64 | H64 | sing | 1.08Å | 1.08Å | |
| C66 | C65 | doub | 1.38Å | 1.39Å | Aromatic |
| C65 | H65 | sing | 1.08Å | 1.08Å | |
| C66 | H66 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 122.8° | 121.1° |
| N1 | C6 | C5 | 117.8° | 118.5° |
| N1 | C6 | C61 | 118.6° | 120.7° |
| N1 | C2 | N3 | 120.6° | 122.4° |
| N1 | C2 | N2 | 119.3° | 118.8° |
| N3 | C2 | N2 | 120.1° | 118.8° |
| C2 | N3 | C4 | 119.7° | 120.6° |
| C2 | N2 | HN2 | 109.5° | 120.0° |
| C2 | N2 | HN2A | 109.4° | 120.0° |
| HN2 | N2 | HN2A | 109.4° | 120.1° |
| N3 | C4 | N9 | 131.7° | 134.5° |
| N3 | C4 | C5 | 121.0° | 118.7° |
| N9 | C4 | C5 | 107.3° | 106.8° |
| C4 | N9 | C8 | 108.6° | 109.8° |
| C4 | C5 | N7 | 106.8° | 106.1° |
| C4 | C5 | C6 | 118.2° | 118.7° |
| N7 | C5 | C6 | 135.0° | 135.2° |
| C5 | N7 | C8 | 109.1° | 107.2° |
| C5 | N7 | HN7 | 125.4° | 126.4° |
| C5 | C6 | C61 | 123.6° | 120.7° |
| C6 | C61 | C62 | 119.2° | 120.1° |
| C6 | C61 | C66 | 121.1° | 120.1° |
| N7 | C8 | N9 | 108.1° | 110.2° |
| N7 | C8 | H8 | 126.0° | 124.9° |
| C8 | N7 | HN7 | 125.4° | 126.4° |
| N9 | C8 | H8 | 126.0° | 124.9° |
| C62 | C61 | C66 | 119.7° | 119.8° |
| C61 | C62 | C63 | 119.9° | 119.8° |
| C61 | C62 | H62 | 120.0° | 120.1° |
| C61 | C66 | C65 | 120.2° | 119.8° |
| C61 | C66 | H66 | 119.9° | 120.1° |
| C63 | C62 | H62 | 120.1° | 120.0° |
| C62 | C63 | BR63 | 119.0° | 119.9° |
| C62 | C63 | C64 | 120.7° | 120.1° |
| BR63 | C63 | C64 | 120.3° | 120.0° |
| C63 | C64 | C65 | 119.6° | 120.2° |
| C63 | C64 | H64 | 120.2° | 119.9° |
| C65 | C64 | H64 | 120.2° | 119.9° |
| C64 | C65 | C66 | 120.0° | 120.2° |
| C64 | C65 | H65 | 120.0° | 119.9° |
| C66 | C65 | H65 | 120.0° | 119.9° |
| C65 | C66 | H66 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | N2 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.1° |
| N1 | C6 | C5 | N7 | 179.5° | 180.0° |
| N1 | C6 | C5 | C61 | 178.7° | 180.0° |
| N1 | C6 | C61 | C62 | 28.4° | 145.2° |
| N1 | C6 | C61 | C66 | 149.9° | 35.0° |
| N1 | C2 | N3 | N2 | 179.8° | 179.9° |
| N1 | C2 | N2 | HN2 | 0.0° | 0.0° |
| N1 | C2 | N2 | HN2A | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| C2 | N1 | C6 | C61 | 179.1° | 180.0° |
| N3 | C2 | N2 | HN2 | 179.8° | 180.0° |
| N3 | C2 | N2 | HN2A | 60.2° | 0.0° |
| C2 | N3 | C4 | N9 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| C2 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| N2 | C2 | N3 | C4 | 179.9° | 179.9° |
| N3 | C4 | N9 | C5 | 179.7° | 179.9° |
| N3 | C4 | C5 | N7 | 179.5° | 180.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.1° |
| N3 | C4 | N9 | C8 | 179.6° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.1° |
| N9 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | H8 | 179.9° | 180.0° |
| C4 | C5 | N7 | C6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C61 | 179.2° | 179.9° |
| C4 | C5 | N7 | C8 | 0.3° | 0.1° |
| C5 | C4 | N9 | C8 | 0.1° | 0.0° |
| C4 | C5 | N7 | HN7 | 179.7° | 180.0° |
| N7 | C5 | C6 | C61 | 0.8° | 0.0° |
| C5 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.3° | 0.0° |
| C5 | N7 | C8 | H8 | 179.7° | 179.9° |
| C6 | C5 | N7 | C8 | 179.7° | 180.0° |
| C5 | C6 | C61 | C62 | 152.9° | 34.8° |
| C5 | C6 | C61 | C66 | 28.8° | 145.0° |
| C6 | C5 | N7 | HN7 | 0.3° | 0.0° |
| C6 | C61 | C62 | C66 | 178.3° | 179.8° |
| C6 | C61 | C62 | C63 | 179.3° | 180.0° |
| C6 | C61 | C62 | H62 | 0.7° | 0.1° |
| C6 | C61 | C66 | C65 | 179.3° | 179.7° |
| C6 | C61 | C66 | H66 | 0.7° | 0.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | HN7 | 179.8° | 180.0° |
| H8 | C8 | N7 | HN7 | 0.3° | 0.0° |
| C61 | C62 | C63 | H62 | 180.0° | 179.9° |
| C61 | C62 | C63 | BR63 | 179.7° | 180.0° |
| C61 | C62 | C63 | C64 | 0.6° | 0.1° |
| C62 | C61 | C66 | C65 | 1.1° | 0.5° |
| C62 | C61 | C66 | H66 | 178.9° | 179.8° |
| C66 | C61 | C62 | C63 | 1.0° | 0.2° |
| C66 | C61 | C62 | H62 | 179.0° | 179.7° |
| C61 | C66 | C65 | C64 | 0.8° | 0.6° |
| C61 | C66 | C65 | H66 | 180.0° | 179.7° |
| C61 | C66 | C65 | H65 | 179.2° | 179.8° |
| C62 | C63 | BR63 | C64 | 179.7° | 180.0° |
| C62 | C63 | C64 | C65 | 0.4° | 0.0° |
| C62 | C63 | C64 | H64 | 179.6° | 180.0° |
| H62 | C62 | C63 | BR63 | 0.3° | 0.0° |
| H62 | C62 | C63 | C64 | 179.3° | 180.0° |
| BR63 | C63 | C64 | C65 | 180.0° | 180.0° |
| BR63 | C63 | C64 | H64 | 0.0° | 0.1° |
| C63 | C64 | C65 | H64 | 180.0° | 179.9° |
| C63 | C64 | C65 | C66 | 0.4° | 0.3° |
| C63 | C64 | C65 | H65 | 179.5° | 180.0° |
| C64 | C65 | C66 | H65 | 180.0° | 179.7° |
| C64 | C65 | C66 | H66 | 179.2° | 179.7° |
| H64 | C64 | C65 | C66 | 179.6° | 179.6° |
| H64 | C64 | C65 | H65 | 0.4° | 0.0° |
| H65 | C65 | C66 | H66 | 0.8° | 0.0° |
