B57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C1 | doub | 1.22Å | 1.25Å | |
| C1 | C6 | sing | 1.40Å | 1.48Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| C6 | N8 | sing | 1.48Å | 1.36Å | |
| C6 | C5 | doub | 1.39Å | 1.49Å | |
| N8 | O10 | sing | 1.22Å | 1.23Å | |
| N8 | O9 | doub | 1.22Å | 1.23Å | |
| N2 | C3 | sing | 1.36Å | 1.35Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | N11 | sing | 1.37Å | 1.35Å | |
| C3 | N4 | doub | 1.32Å | 1.36Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| N4 | C5 | sing | 1.34Å | 1.36Å | |
| C5 | N12 | sing | 1.38Å | 1.36Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | C6 | 123.9° | 120.6° |
| O7 | C1 | N2 | 118.9° | 120.6° |
| C6 | C1 | N2 | 117.3° | 118.8° |
| C1 | C6 | N8 | 122.4° | 120.6° |
| C1 | C6 | C5 | 116.8° | 118.8° |
| C1 | N2 | C3 | 123.9° | 120.1° |
| C1 | N2 | HN2 | 118.0° | 119.9° |
| N8 | C6 | C5 | 120.7° | 120.6° |
| C6 | N8 | O10 | 119.9° | 120.0° |
| C6 | N8 | O9 | 120.8° | 120.0° |
| C6 | C5 | N4 | 118.8° | 119.7° |
| C6 | C5 | N12 | 121.3° | 120.2° |
| O10 | N8 | O9 | 119.3° | 120.0° |
| C3 | N2 | HN2 | 118.0° | 119.9° |
| N2 | C3 | N11 | 118.3° | 119.3° |
| N2 | C3 | N4 | 121.8° | 121.3° |
| N11 | C3 | N4 | 120.0° | 119.4° |
| C3 | N11 | HN11 | 109.7° | 120.0° |
| C3 | N11 | HN1A | 125.1° | 119.9° |
| C3 | N4 | C5 | 121.4° | 121.2° |
| HN11 | N11 | HN1A | 125.2° | 120.0° |
| N4 | C5 | N12 | 119.9° | 120.1° |
| C5 | N12 | HN12 | 109.5° | 120.0° |
| C5 | N12 | HN1B | 109.5° | 120.0° |
| HN12 | N12 | HN1B | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | C6 | N2 | 179.6° | 179.8° |
| O7 | C1 | C6 | N8 | 0.3° | 0.0° |
| O7 | C1 | C6 | C5 | 180.0° | 180.0° |
| O7 | C1 | N2 | C3 | 179.5° | 180.0° |
| O7 | C1 | N2 | HN2 | 0.5° | 0.0° |
| C1 | C6 | N8 | C5 | 179.7° | 180.0° |
| C1 | C6 | N8 | O10 | 179.7° | 174.2° |
| C1 | C6 | N8 | O9 | 0.5° | 5.8° |
| C6 | C1 | N2 | C3 | 0.9° | 0.3° |
| C6 | C1 | N2 | HN2 | 179.1° | 179.7° |
| C1 | C6 | C5 | N4 | 0.2° | 0.0° |
| C1 | C6 | C5 | N12 | 180.0° | 180.0° |
| N2 | C1 | C6 | N8 | 179.4° | 179.7° |
| N2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C1 | N2 | C3 | HN2 | 180.0° | 180.0° |
| C1 | N2 | C3 | N11 | 179.2° | 180.0° |
| C1 | N2 | C3 | N4 | 0.8° | 0.0° |
| C6 | N8 | O10 | O9 | 179.8° | 180.0° |
| N8 | C6 | C5 | N4 | 179.9° | 180.0° |
| N8 | C6 | C5 | N12 | 0.3° | 0.0° |
| C5 | C6 | N8 | O10 | 0.6° | 5.8° |
| C5 | C6 | N8 | O9 | 179.2° | 174.2° |
| C6 | C5 | N4 | C3 | 0.3° | 0.2° |
| C6 | C5 | N4 | N12 | 179.8° | 180.0° |
| C6 | C5 | N12 | HN12 | 150.2° | 5.5° |
| C6 | C5 | N12 | HN1B | 30.2° | 174.6° |
| N2 | C3 | N11 | N4 | 179.9° | 179.9° |
| N2 | C3 | N11 | HN11 | 180.0° | 0.1° |
| N2 | C3 | N11 | HN1A | 0.0° | 180.0° |
| N2 | C3 | N4 | C5 | 0.2° | 0.2° |
| HN2 | N2 | C3 | N11 | 0.8° | 0.0° |
| HN2 | N2 | C3 | N4 | 179.2° | 180.0° |
| C3 | N11 | HN11 | HN1A | 180.0° | 179.9° |
| N11 | C3 | N4 | C5 | 179.9° | 179.7° |
| N4 | C3 | N11 | HN11 | 0.1° | 180.0° |
| N4 | C3 | N11 | HN1A | 179.9° | 0.1° |
| C3 | N4 | C5 | N12 | 179.9° | 179.8° |
| N4 | C5 | N12 | HN12 | 29.6° | 174.5° |
| N4 | C5 | N12 | HN1B | 149.6° | 5.4° |
| C5 | N12 | HN12 | HN1B | 120.0° | 179.9° |
