2BP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.37Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | C4 | 107.5° | 107.5° |
| N9 | C8 | N7 | 110.1° | 110.0° |
| N9 | C8 | H8 | 125.0° | 125.0° |
| C8 | N9 | HN9 | 126.2° | 126.3° |
| N9 | C4 | C5 | 105.8° | 106.0° |
| N9 | C4 | N3 | 134.2° | 134.9° |
| C4 | N9 | HN9 | 126.3° | 126.3° |
| N7 | C8 | H8 | 124.9° | 125.0° |
| C8 | N7 | C5 | 109.3° | 109.5° |
| N7 | C5 | C4 | 107.4° | 107.0° |
| N7 | C5 | C6 | 134.7° | 134.6° |
| C4 | C5 | C6 | 118.0° | 118.4° |
| C5 | C4 | N3 | 120.0° | 119.1° |
| C5 | C6 | N1 | 118.9° | 118.7° |
| C5 | C6 | H6 | 120.5° | 120.7° |
| N1 | C6 | H6 | 120.6° | 120.6° |
| C6 | N1 | C2 | 120.5° | 121.3° |
| N1 | C2 | N3 | 121.2° | 122.2° |
| N1 | C2 | N2 | 119.3° | 118.9° |
| N3 | C2 | N2 | 119.4° | 118.9° |
| C2 | N3 | C4 | 121.3° | 120.4° |
| C2 | N2 | HN2 | 109.5° | 120.0° |
| C2 | N2 | HN2A | 109.5° | 120.0° |
| HN2 | N2 | HN2A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N9 | C4 | HN9 | 180.0° | 179.8° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.0° | 0.0° |
| C8 | N9 | C4 | C5 | 0.0° | 0.0° |
| C8 | N9 | C4 | N3 | 179.9° | 180.0° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| N9 | C4 | C5 | N3 | 179.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.9° | 180.0° |
| N9 | C4 | N3 | C2 | 179.8° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.0° |
| C8 | N7 | C5 | C6 | 179.9° | 180.0° |
| N7 | C8 | N9 | HN9 | 180.0° | 179.8° |
| H8 | C8 | N7 | C5 | 180.0° | 180.0° |
| H8 | C8 | N9 | HN9 | 0.0° | 0.2° |
| N7 | C5 | C4 | C6 | 179.9° | 180.0° |
| N7 | C5 | C6 | N1 | 179.9° | 180.0° |
| N7 | C5 | C6 | H6 | 0.1° | 0.0° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C5 | C4 | N9 | HN9 | 180.0° | 179.8° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | N2 | 180.0° | 180.0° |
| H6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N1 | C2 | N3 | N2 | 180.0° | 180.0° |
| N1 | C2 | N2 | HN2 | 25.8° | 0.1° |
| N1 | C2 | N2 | HN2A | 94.2° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| N3 | C2 | N2 | HN2 | 154.2° | 179.9° |
| N3 | C2 | N2 | HN2A | 85.8° | 0.0° |
| C2 | N2 | HN2 | HN2A | 120.0° | 179.9° |
| N2 | C2 | N3 | C4 | 180.0° | 180.0° |
| N3 | C4 | N9 | HN9 | 0.1° | 0.2° |
