R8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N2 | sing | 1.37Å | 1.41Å | |
| N2 | C4 | sing | 1.38Å | 1.37Å | |
| C4 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | N | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C | O | sing | 1.43Å | 1.43Å | |
| C1 | O | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N2 | C4 | 120.7° | 120.0° |
| N3 | N2 | H1 | 106.6° | 120.0° |
| N2 | N3 | H2 | 109.5° | 111.0° |
| N2 | N3 | H3 | 109.5° | 111.0° |
| N2 | C4 | N1 | 114.8° | 119.2° |
| N2 | C4 | N | 118.9° | 119.2° |
| C4 | N2 | H1 | 106.6° | 120.0° |
| N1 | C4 | N | 126.3° | 121.6° |
| C4 | N1 | C1 | 115.2° | 120.7° |
| C4 | N | C3 | 115.8° | 120.9° |
| N1 | C1 | O | 116.8° | 120.5° |
| N1 | C1 | C2 | 125.1° | 119.1° |
| N | C3 | C2 | 123.8° | 119.3° |
| N | C3 | H4 | 118.1° | 120.4° |
| C | O | C1 | 117.0° | 117.0° |
| O | C | H6 | 109.5° | 109.5° |
| O | C | H7 | 109.5° | 109.5° |
| O | C | H8 | 109.5° | 109.4° |
| O | C1 | C2 | 118.0° | 120.5° |
| C1 | C2 | C3 | 113.7° | 118.5° |
| C1 | C2 | H5 | 123.1° | 120.8° |
| C2 | C3 | H4 | 118.1° | 120.4° |
| C3 | C2 | H5 | 123.1° | 120.7° |
| H2 | N3 | H3 | 109.5° | 111.0° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N2 | C4 | H1 | 121.6° | 179.9° |
| N3 | N2 | C4 | N1 | 177.2° | 180.0° |
| N3 | N2 | C4 | N | 2.4° | 0.3° |
| N2 | N3 | H2 | H3 | 120.0° | 124.0° |
| N2 | C4 | N1 | N | 179.6° | 179.7° |
| N2 | C4 | N1 | C1 | 178.8° | 179.7° |
| N2 | C4 | N | C3 | 178.3° | 179.7° |
| C4 | N2 | N3 | H2 | 180.0° | 56.0° |
| C4 | N2 | N3 | H3 | 60.0° | 180.0° |
| N1 | C4 | N | C3 | 2.1° | 0.0° |
| C4 | N1 | C1 | O | 177.0° | 180.0° |
| C4 | N1 | C1 | C2 | 0.6° | 0.1° |
| N1 | C4 | N2 | H1 | 61.3° | 0.0° |
| N | C4 | N1 | C1 | 1.6° | 0.1° |
| C4 | N | C3 | C2 | 0.4° | 0.0° |
| N | C4 | N2 | H1 | 119.1° | 179.8° |
| C4 | N | C3 | H4 | 179.6° | 180.0° |
| N1 | C1 | O | C | 4.8° | 0.1° |
| N1 | C1 | O | C2 | 177.8° | 179.9° |
| N1 | C1 | C2 | C3 | 2.0° | 0.0° |
| N1 | C1 | C2 | H5 | 178.0° | 180.0° |
| N | C3 | C2 | C1 | 1.4° | 0.0° |
| N | C3 | C2 | H4 | 180.0° | 179.9° |
| N | C3 | C2 | H5 | 178.5° | 180.0° |
| C | O | C1 | C2 | 177.5° | 180.0° |
| O | C | H6 | H7 | 120.0° | 120.1° |
| O | C | H6 | H8 | 120.0° | 119.9° |
| O | C | H7 | H8 | 120.0° | 120.0° |
| O | C1 | C2 | C3 | 175.6° | 180.0° |
| O | C1 | C2 | H5 | 4.4° | 0.0° |
| C1 | O | C | H6 | 180.0° | 60.0° |
| C1 | O | C | H7 | 60.0° | 60.1° |
| C1 | O | C | H8 | 60.0° | 179.9° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | H4 | 178.6° | 180.0° |
| H1 | N2 | N3 | H2 | 58.4° | 123.9° |
| H1 | N2 | N3 | H3 | 61.6° | 0.0° |
| H4 | C3 | C2 | H5 | 1.5° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
