013
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.34Å | 1.37Å | Aromatic |
| C1 | N5 | sing | 1.32Å | 1.28Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | S3 | sing | 1.76Å | 1.79Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.44Å | |
| S3 | C4 | sing | 1.71Å | 1.78Å | Aromatic |
| C4 | N5 | doub | 1.29Å | 1.29Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | O7 | sing | 1.45Å | 1.42Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62A | sing | 1.09Å | 1.10Å | |
| O7 | C10 | sing | 1.35Å | 1.40Å | |
| C10 | O24 | doub | 1.21Å | 1.24Å | |
| C10 | OXT | sing | 1.34Å | 25.40Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 114.7° | 114.5° |
| C2 | C1 | H1 | 122.6° | 122.8° |
| C1 | C2 | S3 | 115.3° | 107.9° |
| C1 | C2 | C6 | 138.8° | 126.0° |
| N5 | C1 | H1 | 122.6° | 122.7° |
| C1 | N5 | C4 | 108.0° | 117.1° |
| S3 | C2 | C6 | 105.9° | 126.1° |
| C2 | S3 | C4 | 78.4° | 90.3° |
| C2 | C6 | O7 | 110.0° | 109.5° |
| C2 | C6 | H61 | 109.3° | 109.4° |
| C2 | C6 | H62A | 109.3° | 109.5° |
| S3 | C4 | N5 | 123.2° | 110.2° |
| S3 | C4 | H4 | 118.4° | 124.9° |
| N5 | C4 | H4 | 118.4° | 124.9° |
| O7 | C6 | H61 | 109.3° | 109.5° |
| O7 | C6 | H62A | 109.3° | 109.5° |
| C6 | O7 | C10 | 124.7° | 117.0° |
| H61 | C6 | H62A | 109.7° | 109.4° |
| O7 | C10 | O24 | 122.9° | 120.0° |
| O7 | C10 | OXT | 81.6° | 120.0° |
| O24 | C10 | OXT | 42.0° | 120.0° |
| C10 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | H1 | 180.0° | 179.8° |
| C1 | C2 | S3 | C6 | 178.2° | 180.0° |
| C1 | C2 | S3 | C4 | 5.5° | 0.0° |
| C2 | C1 | N5 | C4 | 3.9° | 0.0° |
| C1 | C2 | C6 | O7 | 87.0° | 90.0° |
| C1 | C2 | C6 | H61 | 33.0° | 150.0° |
| C1 | C2 | C6 | H62A | 153.0° | 30.1° |
| N5 | C1 | C2 | S3 | 7.1° | 0.0° |
| N5 | C1 | C2 | C6 | 175.5° | 180.0° |
| C1 | N5 | C4 | S3 | 0.8° | 0.0° |
| C1 | N5 | C4 | H4 | 179.2° | 180.0° |
| H1 | C1 | C2 | S3 | 172.9° | 179.8° |
| H1 | C1 | C2 | C6 | 4.5° | 0.2° |
| H1 | C1 | N5 | C4 | 176.1° | 179.7° |
| C2 | S3 | C4 | N5 | 3.8° | 0.0° |
| C2 | S3 | C4 | H4 | 176.3° | 180.0° |
| S3 | C2 | C6 | O7 | 95.4° | 90.0° |
| S3 | C2 | C6 | H61 | 144.6° | 30.0° |
| S3 | C2 | C6 | H62A | 24.6° | 150.0° |
| C6 | C2 | S3 | C4 | 176.2° | 180.0° |
| C2 | C6 | O7 | H61 | 120.0° | 120.0° |
| C2 | C6 | O7 | H62A | 120.0° | 120.1° |
| C2 | C6 | H61 | H62A | 119.8° | 120.0° |
| C2 | C6 | O7 | C10 | 178.4° | 180.0° |
| S3 | C4 | N5 | H4 | 180.0° | 180.0° |
| O7 | C6 | H61 | H62A | 119.8° | 120.0° |
| C6 | O7 | C10 | O24 | 6.9° | 0.1° |
| C6 | O7 | C10 | OXT | 14.8° | 180.0° |
| H61 | C6 | O7 | C10 | 58.4° | 60.0° |
| H62A | C6 | O7 | C10 | 61.6° | 59.9° |
| O7 | C10 | O24 | OXT | 11.8° | 179.9° |
| O7 | C10 | OXT | HXT | 90.0° | 180.0° |
| O24 | C10 | OXT | HXT | 90.0° | 0.1° |
