B58
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C6 | sing | 1.39Å | 1.37Å | |
| C6 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.46Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.42Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.31Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.47Å | Aromatic |
| C3 | N11 | sing | 1.39Å | 1.35Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| N10 | HN1A | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C6 | N1 | 122.8° | 120.4° |
| N10 | C6 | C5 | 121.5° | 120.4° |
| C6 | N10 | HN10 | 109.5° | 120.0° |
| C6 | N10 | HN1A | 109.5° | 120.0° |
| N1 | C6 | C5 | 115.7° | 119.2° |
| C6 | N1 | N2 | 125.5° | 122.9° |
| C6 | C5 | N7 | 133.5° | 135.3° |
| C6 | C5 | C4 | 119.5° | 117.7° |
| N1 | N2 | C3 | 121.4° | 122.8° |
| N2 | C3 | C4 | 117.8° | 119.3° |
| N2 | C3 | N11 | 122.1° | 120.3° |
| N7 | C5 | C4 | 107.0° | 107.0° |
| C5 | N7 | C8 | 107.2° | 109.6° |
| C5 | C4 | N9 | 107.8° | 106.1° |
| C5 | C4 | C3 | 120.0° | 118.1° |
| N7 | C8 | N9 | 111.8° | 110.0° |
| N7 | C8 | H8 | 124.1° | 125.0° |
| C8 | N9 | C4 | 106.2° | 107.3° |
| N9 | C8 | H8 | 124.1° | 125.0° |
| C8 | N9 | HN9 | 126.9° | 126.4° |
| N9 | C4 | C3 | 132.2° | 135.8° |
| C4 | N9 | HN9 | 126.9° | 126.3° |
| C4 | C3 | N11 | 120.1° | 120.4° |
| C3 | N11 | HN11 | 109.5° | 120.0° |
| C3 | N11 | HN1B | 109.5° | 120.1° |
| HN10 | N10 | HN1A | 109.5° | 120.0° |
| HN11 | N11 | HN1B | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C6 | N1 | C5 | 179.5° | 179.7° |
| N10 | C6 | N1 | N2 | 178.3° | 180.0° |
| N10 | C6 | C5 | N7 | 0.5° | 0.1° |
| N10 | C6 | C5 | C4 | 179.7° | 180.0° |
| C6 | N10 | HN10 | HN1A | 120.0° | 179.8° |
| C6 | N1 | N2 | C3 | 1.8° | 0.0° |
| N1 | C6 | C5 | N7 | 179.0° | 179.8° |
| N1 | C6 | C5 | C4 | 0.2° | 0.3° |
| N1 | C6 | N10 | HN10 | 104.4° | 0.1° |
| N1 | C6 | N10 | HN1A | 15.6° | 179.7° |
| C5 | C6 | N1 | N2 | 2.2° | 0.3° |
| C6 | C5 | N7 | C4 | 179.3° | 179.9° |
| C6 | C5 | N7 | C8 | 179.0° | 179.9° |
| C6 | C5 | C4 | N9 | 178.5° | 179.9° |
| C6 | C5 | C4 | C3 | 2.2° | 0.1° |
| C5 | C6 | N10 | HN10 | 75.0° | 179.6° |
| C5 | C6 | N10 | HN1A | 165.0° | 0.6° |
| N1 | N2 | C3 | C4 | 0.7° | 0.3° |
| N1 | N2 | C3 | N11 | 179.5° | 180.0° |
| N2 | C3 | C4 | C5 | 2.6° | 0.2° |
| N2 | C3 | C4 | N9 | 178.2° | 179.8° |
| N2 | C3 | C4 | N11 | 178.8° | 179.8° |
| N2 | C3 | N11 | HN11 | 75.2° | 0.0° |
| N2 | C3 | N11 | HN1B | 44.8° | 180.0° |
| C5 | N7 | C8 | N9 | 0.5° | 0.0° |
| N7 | C5 | C4 | N9 | 0.9° | 0.0° |
| N7 | C5 | C4 | C3 | 178.4° | 180.0° |
| C5 | N7 | C8 | H8 | 179.5° | 180.0° |
| C4 | C5 | N7 | C8 | 0.2° | 0.0° |
| C5 | C4 | N9 | C8 | 1.2° | 0.0° |
| C5 | C4 | N9 | C3 | 179.3° | 180.0° |
| C5 | C4 | C3 | N11 | 178.6° | 180.0° |
| C5 | C4 | N9 | HN9 | 178.9° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | C4 | 1.1° | 0.0° |
| N7 | C8 | N9 | HN9 | 179.0° | 179.9° |
| C8 | N9 | C4 | HN9 | 180.0° | 179.9° |
| C8 | N9 | C4 | C3 | 178.1° | 180.0° |
| N9 | C4 | C3 | N11 | 0.6° | 0.0° |
| C4 | N9 | C8 | H8 | 178.9° | 180.0° |
| C3 | C4 | N9 | HN9 | 1.9° | 0.1° |
| C4 | C3 | N11 | HN11 | 106.0° | 179.7° |
| C4 | C3 | N11 | HN1B | 134.0° | 0.3° |
| C3 | N11 | HN11 | HN1B | 120.0° | 180.0° |
| H8 | C8 | N9 | HN9 | 1.0° | 0.1° |
