B55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.36Å | |
| C5 | C2 | sing | 1.41Å | 1.38Å | |
| C5 | N4 | sing | 1.35Å | 1.37Å | |
| C2 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.35Å | Aromatic |
| N4 | C4 | sing | 1.36Å | 1.38Å | |
| C4 | N3 | sing | 1.37Å | 1.35Å | |
| C4 | N2 | doub | 1.32Å | 1.35Å | |
| N2 | C3 | sing | 1.34Å | 1.35Å | |
| C3 | N5 | sing | 1.37Å | 1.34Å | Aromatic |
| N5 | C1 | sing | 1.37Å | 1.35Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.75Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| S1 | HS1 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C2 | 120.3° | 120.8° |
| O1 | C5 | N4 | 122.6° | 120.8° |
| C2 | C5 | N4 | 117.0° | 118.4° |
| C5 | C2 | N1 | 132.3° | 134.0° |
| C5 | C2 | C3 | 119.2° | 118.6° |
| C5 | N4 | C4 | 122.0° | 120.4° |
| C5 | N4 | HN4 | 119.0° | 119.8° |
| N1 | C2 | C3 | 108.4° | 107.4° |
| C2 | N1 | C1 | 100.5° | 109.2° |
| C2 | C3 | N2 | 122.6° | 119.7° |
| C2 | C3 | N5 | 111.8° | 106.3° |
| N1 | C1 | N5 | 120.6° | 109.6° |
| N1 | C1 | S1 | 118.2° | 125.2° |
| N4 | C4 | N3 | 119.6° | 119.1° |
| N4 | C4 | N2 | 122.2° | 121.8° |
| C4 | N4 | HN4 | 119.0° | 119.8° |
| N3 | C4 | N2 | 118.2° | 119.1° |
| C4 | N3 | HN3 | 109.6° | 120.0° |
| C4 | N3 | HN3A | 125.2° | 120.0° |
| C4 | N2 | C3 | 116.9° | 121.1° |
| N2 | C3 | N5 | 125.6° | 134.0° |
| C3 | N5 | C1 | 98.6° | 107.5° |
| C3 | N5 | HN5 | 130.7° | 126.3° |
| N5 | C1 | S1 | 121.2° | 125.2° |
| C1 | N5 | HN5 | 130.7° | 126.2° |
| C1 | S1 | HS1 | 109.5° | 100.0° |
| HN3 | N3 | HN3A | 125.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C2 | N4 | 179.0° | 179.8° |
| O1 | C5 | C2 | N1 | 1.0° | 0.0° |
| O1 | C5 | C2 | C3 | 179.1° | 180.0° |
| O1 | C5 | N4 | C4 | 179.7° | 180.0° |
| O1 | C5 | N4 | HN4 | 0.4° | 0.1° |
| C5 | C2 | N1 | C3 | 180.0° | 180.0° |
| C5 | C2 | N1 | C1 | 179.3° | 180.0° |
| C2 | C5 | N4 | C4 | 0.7° | 0.2° |
| C5 | C2 | C3 | N2 | 0.2° | 0.1° |
| C5 | C2 | C3 | N5 | 179.1° | 180.0° |
| C2 | C5 | N4 | HN4 | 179.3° | 179.7° |
| N4 | C5 | C2 | N1 | 179.9° | 179.7° |
| N4 | C5 | C2 | C3 | 0.1° | 0.3° |
| C5 | N4 | C4 | HN4 | 179.9° | 179.9° |
| C5 | N4 | C4 | N3 | 179.5° | 180.0° |
| C5 | N4 | C4 | N2 | 1.0° | 0.1° |
| N1 | C2 | C3 | N2 | 179.7° | 179.9° |
| N1 | C2 | C3 | N5 | 0.9° | 0.0° |
| C2 | N1 | C1 | N5 | 0.3° | 0.0° |
| C2 | N1 | C1 | S1 | 179.3° | 180.0° |
| C3 | C2 | N1 | C1 | 0.7° | 0.0° |
| C2 | C3 | N2 | C4 | 0.1° | 0.2° |
| C2 | C3 | N2 | N5 | 178.7° | 179.9° |
| C2 | C3 | N5 | C1 | 0.6° | 0.0° |
| C2 | C3 | N5 | HN5 | 179.4° | 179.9° |
| N1 | C1 | N5 | C3 | 0.2° | 0.0° |
| N1 | C1 | N5 | S1 | 179.6° | 180.0° |
| N1 | C1 | N5 | HN5 | 179.8° | 179.9° |
| N1 | C1 | S1 | HS1 | 130.2° | 90.0° |
| N4 | C4 | N3 | N2 | 179.5° | 180.0° |
| N4 | C4 | N2 | C3 | 0.7° | 0.3° |
| N4 | C4 | N3 | HN3 | 180.0° | 0.0° |
| N4 | C4 | N3 | HN3A | 0.0° | 180.0° |
| N3 | C4 | N2 | C3 | 179.8° | 179.7° |
| N3 | C4 | N4 | HN4 | 0.5° | 0.0° |
| C4 | N3 | HN3 | HN3A | 180.0° | 179.9° |
| C4 | N2 | C3 | N5 | 178.6° | 179.7° |
| N2 | C4 | N4 | HN4 | 179.0° | 180.0° |
| N2 | C4 | N3 | HN3 | 0.5° | 179.9° |
| N2 | C4 | N3 | HN3A | 179.5° | 0.0° |
| N2 | C3 | N5 | C1 | 179.4° | 179.9° |
| N2 | C3 | N5 | HN5 | 0.6° | 0.1° |
| C3 | N5 | C1 | HN5 | 180.0° | 179.9° |
| C3 | N5 | C1 | S1 | 179.8° | 180.0° |
| N5 | C1 | S1 | HS1 | 50.2° | 90.0° |
| S1 | C1 | N5 | HN5 | 0.2° | 0.1° |
