S34
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C9 | trip | 1.14Å | 1.15Å | |
| C9 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C9 | C8 | 171.8° | 179.9° |
| C9 | C8 | C7 | 114.9° | 109.4° |
| C9 | C8 | H4 | 108.1° | 109.5° |
| C9 | C8 | H5 | 108.1° | 109.5° |
| C8 | C7 | O1 | 122.4° | 120.0° |
| C8 | C7 | N2 | 115.3° | 120.0° |
| C7 | C8 | H4 | 108.1° | 109.5° |
| C7 | C8 | H5 | 108.1° | 109.4° |
| O1 | C7 | N2 | 122.3° | 120.0° |
| C7 | N2 | C6 | 122.9° | 120.0° |
| C7 | N2 | H9 | 118.6° | 120.0° |
| N2 | C6 | C5 | 112.3° | 109.5° |
| N2 | C6 | H2 | 108.7° | 109.4° |
| N2 | C6 | H3 | 108.8° | 109.4° |
| C6 | N2 | H9 | 118.6° | 120.0° |
| C6 | C5 | C1 | 121.6° | 120.8° |
| C6 | C5 | C4 | 120.7° | 120.8° |
| C5 | C6 | H2 | 108.8° | 109.5° |
| C5 | C6 | H3 | 108.8° | 109.5° |
| C1 | C5 | C4 | 117.7° | 118.4° |
| C5 | C1 | C2 | 119.3° | 119.2° |
| C5 | C1 | H6 | 120.4° | 120.4° |
| C5 | C4 | C3 | 119.5° | 119.2° |
| C5 | C4 | H1 | 120.2° | 120.4° |
| C1 | C2 | N1 | 123.0° | 120.8° |
| C2 | C1 | H6 | 120.3° | 120.4° |
| C1 | C2 | H7 | 118.5° | 119.6° |
| C4 | C3 | N1 | 122.6° | 120.7° |
| C3 | C4 | H1 | 120.3° | 120.4° |
| C4 | C3 | H8 | 118.7° | 119.6° |
| C2 | N1 | C3 | 117.8° | 121.7° |
| N1 | C2 | H7 | 118.5° | 119.6° |
| N1 | C3 | H8 | 118.7° | 119.6° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C9 | C8 | C7 | 145.1° | 137.6° |
| N3 | C9 | C8 | H4 | 24.3° | 17.6° |
| N3 | C9 | C8 | H5 | 94.2° | 102.4° |
| C9 | C8 | C7 | H4 | 120.8° | 120.1° |
| C9 | C8 | C7 | H5 | 120.8° | 120.0° |
| C9 | C8 | C7 | O1 | 36.1° | 0.1° |
| C9 | C8 | C7 | N2 | 144.6° | 180.0° |
| C9 | C8 | H4 | H5 | 117.5° | 120.0° |
| C8 | C7 | O1 | N2 | 179.3° | 179.9° |
| C8 | C7 | N2 | C6 | 178.8° | 180.0° |
| C7 | C8 | H4 | H5 | 117.6° | 120.0° |
| C8 | C7 | N2 | H9 | 1.2° | 0.0° |
| O1 | C7 | N2 | C6 | 1.8° | 0.0° |
| O1 | C7 | C8 | H4 | 84.7° | 120.0° |
| O1 | C7 | C8 | H5 | 156.8° | 120.0° |
| O1 | C7 | N2 | H9 | 178.2° | 180.0° |
| C7 | N2 | C6 | H9 | 180.0° | 180.0° |
| C7 | N2 | C6 | C5 | 79.5° | 180.0° |
| C7 | N2 | C6 | H2 | 40.9° | 60.0° |
| C7 | N2 | C6 | H3 | 160.1° | 60.0° |
| N2 | C7 | C8 | H4 | 94.7° | 59.9° |
| N2 | C7 | C8 | H5 | 23.8° | 60.0° |
| N2 | C6 | C5 | H2 | 120.4° | 120.0° |
| N2 | C6 | C5 | H3 | 120.4° | 120.0° |
| N2 | C6 | C5 | C1 | 108.8° | 90.0° |
| N2 | C6 | C5 | C4 | 69.9° | 90.0° |
| N2 | C6 | H2 | H3 | 118.7° | 120.0° |
| C6 | C5 | C1 | C4 | 178.7° | 179.9° |
| C6 | C5 | C1 | C2 | 179.3° | 180.0° |
| C6 | C5 | C4 | C3 | 178.9° | 179.9° |
| C6 | C5 | C4 | H1 | 1.0° | 0.0° |
| C5 | C6 | H2 | H3 | 118.7° | 120.1° |
| C6 | C5 | C1 | H6 | 0.7° | 0.2° |
| C5 | C6 | N2 | H9 | 100.5° | 0.0° |
| C5 | C1 | C2 | H6 | 180.0° | 179.9° |
| C1 | C5 | C4 | C3 | 0.2° | 0.1° |
| C5 | C1 | C2 | N1 | 0.7° | 0.0° |
| C1 | C5 | C4 | H1 | 179.8° | 180.0° |
| C1 | C5 | C6 | H2 | 11.6° | 150.0° |
| C1 | C5 | C6 | H3 | 130.8° | 30.0° |
| C5 | C1 | C2 | H7 | 179.3° | 179.9° |
| C4 | C5 | C1 | C2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | N1 | 0.1° | 0.2° |
| C4 | C5 | C6 | H2 | 169.7° | 29.9° |
| C4 | C5 | C6 | H3 | 50.6° | 150.0° |
| C4 | C5 | C1 | H6 | 179.5° | 179.9° |
| C5 | C4 | C3 | H8 | 179.9° | 180.0° |
| C1 | C2 | N1 | H7 | 180.0° | 179.9° |
| C1 | C2 | N1 | C3 | 0.4° | 0.1° |
| C4 | C3 | N1 | C2 | 0.0° | 0.2° |
| C4 | C3 | N1 | H8 | 180.0° | 179.9° |
| N1 | C2 | C1 | H6 | 179.3° | 179.9° |
| C2 | N1 | C3 | H8 | 180.0° | 180.0° |
| N1 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | N1 | C2 | H7 | 179.6° | 180.0° |
| H1 | C4 | C3 | H8 | 0.1° | 0.1° |
| H2 | C6 | N2 | H9 | 139.1° | 120.0° |
| H3 | C6 | N2 | H9 | 19.9° | 120.0° |
| H6 | C1 | C2 | H7 | 0.7° | 0.0° |
