B53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | N9 | doub | 1.22Å | 1.21Å | |
| N9 | C4 | sing | 1.32Å | 1.37Å | |
| C4 | C1 | sing | 1.48Å | 1.47Å | |
| C4 | C7 | doub | 1.47Å | 1.47Å | |
| C1 | O2 | doub | 1.22Å | 1.27Å | |
| C1 | N3 | sing | 1.35Å | 1.35Å | |
| C7 | N12 | sing | 1.37Å | 1.35Å | |
| C7 | N6 | sing | 1.33Å | 1.36Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1A | sing | 0.97Å | 1.00Å | |
| N6 | C5 | doub | 1.32Å | 1.36Å | |
| C5 | N8 | sing | 1.36Å | 1.35Å | |
| C5 | N3 | sing | 1.36Å | 1.34Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N8 | HN8A | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | N9 | C4 | 118.3° | 120.0° |
| N9 | C4 | C1 | 122.5° | 121.5° |
| N9 | C4 | C7 | 119.7° | 121.5° |
| C1 | C4 | C7 | 117.8° | 117.0° |
| C4 | C1 | O2 | 121.3° | 121.1° |
| C4 | C1 | N3 | 115.6° | 117.7° |
| C4 | C7 | N12 | 119.2° | 120.8° |
| C4 | C7 | N6 | 118.9° | 118.5° |
| O2 | C1 | N3 | 123.0° | 121.2° |
| C1 | N3 | C5 | 125.6° | 121.0° |
| C1 | N3 | H5 | 117.2° | 119.5° |
| N12 | C7 | N6 | 122.0° | 120.7° |
| C7 | N12 | HN12 | 109.5° | 120.0° |
| C7 | N12 | HN1A | 109.5° | 120.0° |
| C7 | N6 | C5 | 121.2° | 122.2° |
| HN12 | N12 | HN1A | 109.5° | 120.0° |
| N6 | C5 | N8 | 119.4° | 118.2° |
| N6 | C5 | N3 | 120.9° | 123.6° |
| N8 | C5 | N3 | 119.7° | 118.2° |
| C5 | N8 | HN8 | 109.8° | 120.0° |
| C5 | N8 | HN8A | 125.1° | 120.0° |
| C5 | N3 | H5 | 117.2° | 119.5° |
| HN8 | N8 | HN8A | 125.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | N9 | C4 | C1 | 4.5° | 5.0° |
| O10 | N9 | C4 | C7 | 175.0° | 174.8° |
| N9 | C4 | C1 | C7 | 179.5° | 179.7° |
| N9 | C4 | C1 | O2 | 0.1° | 0.0° |
| N9 | C4 | C1 | N3 | 178.4° | 180.0° |
| N9 | C4 | C7 | N12 | 0.0° | 0.0° |
| N9 | C4 | C7 | N6 | 179.8° | 180.0° |
| C4 | C1 | O2 | N3 | 178.1° | 179.9° |
| C1 | C4 | C7 | N12 | 179.5° | 179.8° |
| C1 | C4 | C7 | N6 | 0.7° | 0.3° |
| C4 | C1 | N3 | C5 | 3.1° | 0.1° |
| C4 | C1 | N3 | H5 | 176.9° | 180.0° |
| C7 | C4 | C1 | O2 | 179.6° | 179.7° |
| C7 | C4 | C1 | N3 | 2.1° | 0.2° |
| C4 | C7 | N12 | N6 | 179.8° | 180.0° |
| C4 | C7 | N12 | HN12 | 152.6° | 4.9° |
| C4 | C7 | N12 | HN1A | 32.6° | 175.0° |
| C4 | C7 | N6 | C5 | 0.1° | 0.0° |
| O2 | C1 | N3 | C5 | 178.7° | 180.0° |
| O2 | C1 | N3 | H5 | 1.3° | 0.1° |
| C1 | N3 | C5 | N6 | 2.4° | 0.4° |
| C1 | N3 | C5 | N8 | 178.1° | 179.9° |
| C1 | N3 | C5 | H5 | 180.0° | 179.9° |
| C7 | N12 | HN12 | HN1A | 120.0° | 179.9° |
| N12 | C7 | N6 | C5 | 179.7° | 179.9° |
| N6 | C7 | N12 | HN12 | 27.6° | 175.0° |
| N6 | C7 | N12 | HN1A | 147.6° | 5.1° |
| C7 | N6 | C5 | N8 | 179.9° | 180.0° |
| C7 | N6 | C5 | N3 | 0.6° | 0.4° |
| N6 | C5 | N8 | N3 | 179.5° | 179.7° |
| N6 | C5 | N8 | HN8 | 180.0° | 0.1° |
| N6 | C5 | N8 | HN8A | 0.0° | 180.0° |
| N6 | C5 | N3 | H5 | 177.6° | 179.7° |
| C5 | N8 | HN8 | HN8A | 180.0° | 179.9° |
| N8 | C5 | N3 | H5 | 1.9° | 0.0° |
| N3 | C5 | N8 | HN8 | 0.6° | 179.8° |
| N3 | C5 | N8 | HN8A | 179.4° | 0.3° |
