E45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | N2 | sing | 1.31Å | 1.37Å | Aromatic |
| C3 | N | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.31Å | Aromatic |
| N | S | sing | 1.70Å | 1.66Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.34Å | |
| C4 | S | sing | 1.72Å | 1.73Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.1° | 109.4° |
| C | C1 | C3 | 112.0° | 109.5° |
| C | C1 | H3 | 108.7° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C2 | C1 | C3 | 108.3° | 109.5° |
| C2 | C1 | H3 | 108.6° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C3 | N2 | 116.9° | 121.1° |
| C1 | C3 | N | 123.4° | 121.1° |
| C3 | C1 | H3 | 109.0° | 109.5° |
| N2 | C3 | N | 119.6° | 117.9° |
| C3 | N2 | C4 | 108.6° | 116.8° |
| C3 | N | S | 107.9° | 105.8° |
| N2 | C4 | N1 | 124.2° | 127.5° |
| N2 | C4 | S | 111.8° | 105.0° |
| N | S | C4 | 92.2° | 94.6° |
| N1 | C4 | S | 124.0° | 127.5° |
| C4 | N1 | H8 | 109.5° | 120.0° |
| C4 | N1 | H7 | 109.5° | 119.9° |
| H6 | C2 | H4 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H8 | N1 | H7 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 122.8° | 120.0° |
| C | C1 | C2 | H3 | 118.9° | 120.0° |
| C | C1 | C3 | H3 | 120.3° | 120.0° |
| C | C1 | C3 | N2 | 89.0° | 120.0° |
| C | C1 | C3 | N | 95.1° | 60.2° |
| C | C1 | C2 | H6 | 180.0° | 60.0° |
| C | C1 | C2 | H4 | 60.0° | 60.0° |
| C | C1 | C2 | H5 | 60.0° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C2 | C1 | C3 | H3 | 118.1° | 120.0° |
| C2 | C1 | C3 | N2 | 149.4° | 120.0° |
| C2 | C1 | C3 | N | 26.5° | 59.7° |
| C1 | C2 | H6 | H4 | 120.0° | 120.0° |
| C1 | C2 | H6 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H | 60.0° | 60.0° |
| C1 | C3 | N2 | N | 176.0° | 179.8° |
| C1 | C3 | N2 | C4 | 174.9° | 179.7° |
| C1 | C3 | N | S | 174.6° | 179.7° |
| C3 | C1 | C2 | H6 | 57.2° | 60.0° |
| C3 | C1 | C2 | H4 | 62.8° | 180.0° |
| C3 | C1 | C2 | H5 | 177.3° | 60.0° |
| C3 | C1 | C | H1 | 59.4° | 60.0° |
| C3 | C1 | C | H2 | 179.4° | 180.0° |
| C3 | C1 | C | H | 60.6° | 60.0° |
| N2 | C3 | N | S | 1.2° | 0.0° |
| C3 | N2 | C4 | N1 | 178.5° | 180.0° |
| C3 | N2 | C4 | S | 0.5° | 0.0° |
| N2 | C3 | C1 | H3 | 31.3° | 0.1° |
| N | C3 | N2 | C4 | 1.1° | 0.1° |
| C3 | N | S | C4 | 0.6° | 0.0° |
| N | C3 | C1 | H3 | 144.6° | 179.7° |
| N2 | C4 | S | N | 0.1° | 0.0° |
| N2 | C4 | N1 | S | 178.9° | 179.9° |
| N2 | C4 | N1 | H8 | 0.0° | 180.0° |
| N2 | C4 | N1 | H7 | 120.0° | 0.1° |
| N | S | C4 | N1 | 179.1° | 180.0° |
| C4 | N1 | H8 | H7 | 120.0° | 180.0° |
| S | C4 | N1 | H8 | 178.9° | 0.0° |
| S | C4 | N1 | H7 | 61.1° | 180.0° |
| H3 | C1 | C2 | H6 | 61.1° | 180.0° |
| H3 | C1 | C2 | H4 | 178.9° | 60.0° |
| H3 | C1 | C2 | H5 | 58.9° | 60.0° |
| H3 | C1 | C | H1 | 61.1° | 60.0° |
| H3 | C1 | C | H2 | 58.9° | 60.0° |
| H3 | C1 | C | H | 178.9° | 180.0° |
| H6 | C2 | H4 | H5 | 120.0° | 120.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
