5JL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 1.22Å | 1.23Å | |
| N7 | C5 | sing | 1.40Å | 1.34Å | |
| N7 | C8 | sing | 1.35Å | 1.34Å | |
| C6 | C5 | sing | 1.41Å | 1.35Å | |
| C6 | N1 | sing | 1.35Å | 1.40Å | |
| S8 | C8 | doub | 1.71Å | 1.78Å | |
| C5 | C4 | doub | 1.37Å | 1.35Å | |
| C8 | N9 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| C4 | N9 | sing | 1.37Å | 1.33Å | |
| C4 | N3 | sing | 1.38Å | 1.40Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | |
| C2 | S2 | doub | 1.71Å | 1.72Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N7 | H3 | sing | 0.97Å | 1.00Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 122.9° | 120.4° |
| O6 | C6 | N1 | 116.3° | 120.4° |
| C5 | N7 | C8 | 107.3° | 107.6° |
| N7 | C5 | C6 | 132.7° | 133.5° |
| N7 | C5 | C4 | 106.9° | 107.2° |
| C5 | N7 | H3 | 126.3° | 126.2° |
| N7 | C8 | S8 | 126.8° | 125.6° |
| N7 | C8 | N9 | 109.8° | 108.9° |
| C8 | N7 | H3 | 126.4° | 126.2° |
| C5 | C6 | N1 | 120.8° | 119.2° |
| C6 | C5 | C4 | 120.4° | 119.3° |
| C6 | N1 | C2 | 119.7° | 120.6° |
| C6 | N1 | H1 | 120.2° | 119.7° |
| S8 | C8 | N9 | 123.5° | 125.5° |
| C5 | C4 | N9 | 109.3° | 107.5° |
| C5 | C4 | N3 | 121.0° | 119.3° |
| C8 | N9 | C4 | 106.7° | 108.8° |
| C8 | N9 | H4 | 126.7° | 125.5° |
| N1 | C2 | N3 | 118.6° | 121.3° |
| N1 | C2 | S2 | 120.7° | 119.3° |
| C2 | N1 | H1 | 120.1° | 119.7° |
| N9 | C4 | N3 | 129.7° | 133.2° |
| C4 | N9 | H4 | 126.6° | 125.7° |
| C4 | N3 | C2 | 119.5° | 120.3° |
| C4 | N3 | H2 | 120.2° | 119.8° |
| N3 | C2 | S2 | 120.7° | 119.4° |
| C2 | N3 | H2 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | N7 | 0.4° | 0.1° |
| O6 | C6 | C5 | N1 | 179.6° | 180.0° |
| O6 | C6 | C5 | C4 | 179.8° | 180.0° |
| O6 | C6 | N1 | C2 | 179.7° | 180.0° |
| O6 | C6 | N1 | H1 | 0.3° | 0.0° |
| C5 | N7 | C8 | H3 | 180.0° | 180.0° |
| N7 | C5 | C6 | C4 | 179.9° | 179.9° |
| N7 | C5 | C6 | N1 | 180.0° | 179.9° |
| C5 | N7 | C8 | S8 | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| N7 | C5 | C4 | N9 | 0.2° | 0.0° |
| N7 | C5 | C4 | N3 | 180.0° | 179.8° |
| C8 | N7 | C5 | C6 | 179.7° | 179.9° |
| N7 | C8 | S8 | N9 | 179.9° | 179.9° |
| C8 | N7 | C5 | C4 | 0.2° | 0.0° |
| N7 | C8 | N9 | C4 | 0.0° | 0.0° |
| N7 | C8 | N9 | H4 | 179.9° | 179.7° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | N9 | 179.6° | 180.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.1° |
| C5 | C6 | N1 | H1 | 179.9° | 180.0° |
| C6 | C5 | N7 | H3 | 0.3° | 0.1° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | N1 | C2 | H1 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.1° |
| C6 | N1 | C2 | S2 | 179.9° | 180.0° |
| S8 | C8 | N9 | C4 | 179.9° | 180.0° |
| S8 | C8 | N7 | H3 | 0.0° | 0.1° |
| S8 | C8 | N9 | H4 | 0.1° | 0.4° |
| C5 | C4 | N9 | C8 | 0.2° | 0.0° |
| C5 | C4 | N9 | N3 | 179.8° | 179.8° |
| C5 | C4 | N3 | C2 | 0.1° | 0.3° |
| C5 | C4 | N3 | H2 | 179.9° | 179.7° |
| C4 | C5 | N7 | H3 | 179.8° | 179.9° |
| C5 | C4 | N9 | H4 | 179.8° | 179.7° |
| C8 | N9 | C4 | H4 | 180.0° | 179.7° |
| C8 | N9 | C4 | N3 | 179.9° | 179.7° |
| N9 | C8 | N7 | H3 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.3° |
| N1 | C2 | N3 | S2 | 180.0° | 179.9° |
| N1 | C2 | N3 | H2 | 180.0° | 179.7° |
| N9 | C4 | N3 | C2 | 179.7° | 179.9° |
| N9 | C4 | N3 | H2 | 0.3° | 0.1° |
| C4 | N3 | C2 | H2 | 180.0° | 180.0° |
| C4 | N3 | C2 | S2 | 180.0° | 179.8° |
| N3 | C4 | N9 | H4 | 0.0° | 0.1° |
| N3 | C2 | N1 | H1 | 180.0° | 179.9° |
| S2 | C2 | N1 | H1 | 0.0° | 0.0° |
| S2 | C2 | N3 | H2 | 0.1° | 0.2° |
