717
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | C5 | doub | 1.34Å | 1.42Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.50Å | |
| C3 | N2 | doub | 1.31Å | 1.38Å | Aromatic |
| S8 | C3 | sing | 1.77Å | 1.66Å | Aromatic |
| C3 | N4 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | N4 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | doub | 1.32Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| S8 | C7 | sing | 1.77Å | 1.76Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | O10 | sing | 1.43Å | 1.43Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 112.6° | 108.4° |
| N2 | C1 | C9 | 124.0° | 125.8° |
| C1 | N2 | C3 | 102.1° | 109.0° |
| C5 | C1 | C9 | 123.4° | 125.8° |
| C1 | C5 | N4 | 103.2° | 107.5° |
| C1 | C5 | H5 | 128.4° | 126.2° |
| C1 | C9 | O10 | 108.6° | 109.4° |
| C1 | C9 | H9 | 109.8° | 109.4° |
| C1 | C9 | H9A | 109.8° | 109.4° |
| N2 | C3 | S8 | 136.5° | 144.6° |
| N2 | C3 | N4 | 112.9° | 109.5° |
| S8 | C3 | N4 | 110.5° | 105.9° |
| C3 | S8 | C7 | 93.0° | 94.3° |
| C3 | N4 | C6 | 118.1° | 115.5° |
| C3 | N4 | C5 | 109.2° | 105.6° |
| C6 | N4 | C5 | 132.7° | 138.9° |
| N4 | C6 | C7 | 108.8° | 118.7° |
| N4 | C6 | H6 | 125.6° | 120.6° |
| N4 | C5 | H5 | 128.4° | 126.3° |
| C7 | C6 | H6 | 125.6° | 120.6° |
| C6 | C7 | S8 | 109.6° | 105.6° |
| C6 | C7 | H7 | 125.2° | 127.2° |
| S8 | C7 | H7 | 125.2° | 127.2° |
| O10 | C9 | H9 | 109.8° | 109.5° |
| O10 | C9 | H9A | 109.8° | 109.5° |
| C9 | O10 | HO10 | 109.5° | 114.0° |
| H9 | C9 | H9A | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | C9 | 179.4° | 179.7° |
| C1 | N2 | C3 | S8 | 180.0° | 180.0° |
| C1 | N2 | C3 | N4 | 0.2° | 0.0° |
| N2 | C1 | C5 | N4 | 0.2° | 0.1° |
| N2 | C1 | C5 | H5 | 179.9° | 179.7° |
| N2 | C1 | C9 | O10 | 128.1° | 179.7° |
| N2 | C1 | C9 | H9 | 111.9° | 59.7° |
| N2 | C1 | C9 | H9A | 8.1° | 60.4° |
| C5 | C1 | N2 | C3 | 0.2° | 0.1° |
| C1 | C5 | N4 | C3 | 0.0° | 0.1° |
| C1 | C5 | N4 | C6 | 179.8° | 180.0° |
| C1 | C5 | N4 | H5 | 180.0° | 179.8° |
| C5 | C1 | C9 | O10 | 51.2° | 0.0° |
| C5 | C1 | C9 | H9 | 68.8° | 119.9° |
| C5 | C1 | C9 | H9A | 171.2° | 120.0° |
| C9 | C1 | N2 | C3 | 179.6° | 179.7° |
| C9 | C1 | C5 | N4 | 179.6° | 179.8° |
| C9 | C1 | C5 | H5 | 0.5° | 0.1° |
| C1 | C9 | O10 | H9 | 120.0° | 120.0° |
| C1 | C9 | O10 | H9A | 120.0° | 119.9° |
| C1 | C9 | H9 | H9A | 120.3° | 120.0° |
| C1 | C9 | O10 | HO10 | 180.0° | 180.0° |
| N2 | C3 | S8 | N4 | 179.8° | 180.0° |
| N2 | C3 | N4 | C6 | 180.0° | 180.0° |
| N2 | C3 | N4 | C5 | 0.1° | 0.0° |
| N2 | C3 | S8 | C7 | 180.0° | 180.0° |
| S8 | C3 | N4 | C6 | 0.1° | 0.0° |
| S8 | C3 | N4 | C5 | 180.0° | 179.9° |
| C3 | S8 | C7 | C6 | 0.1° | 0.0° |
| C3 | S8 | C7 | H7 | 179.9° | 180.0° |
| C3 | N4 | C6 | C5 | 179.8° | 179.9° |
| C3 | N4 | C5 | H5 | 180.0° | 179.7° |
| C3 | N4 | C6 | C7 | 0.0° | 0.0° |
| C3 | N4 | C6 | H6 | 180.0° | 180.0° |
| N4 | C3 | S8 | C7 | 0.2° | 0.0° |
| C6 | N4 | C5 | H5 | 0.2° | 0.2° |
| N4 | C6 | C7 | H6 | 180.0° | 179.9° |
| N4 | C6 | C7 | S8 | 0.1° | 0.0° |
| N4 | C6 | C7 | H7 | 179.9° | 180.0° |
| C5 | N4 | C6 | C7 | 179.8° | 179.9° |
| C5 | N4 | C6 | H6 | 0.2° | 0.0° |
| C6 | C7 | S8 | H7 | 180.0° | 180.0° |
| H6 | C6 | C7 | S8 | 179.9° | 179.9° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| O10 | C9 | H9 | H9A | 120.4° | 120.1° |
| H9 | C9 | O10 | HO10 | 60.0° | 60.0° |
| H9A | C9 | O10 | HO10 | 60.0° | 60.1° |
