T45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | doub | 1.25Å | 1.23Å | |
| C3 | O | sing | 1.38Å | 1.46Å | |
| C3 | C2 | sing | 1.43Å | 1.50Å | |
| O | C4 | sing | 1.43Å | 1.43Å | |
| C4 | H4C1 | sing | 1.09Å | 1.11Å | |
| C4 | H4C2 | sing | 1.09Å | 1.11Å | |
| C4 | H4C3 | sing | 1.09Å | 1.11Å | |
| C2 | N3 | doub | 1.34Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | N2 | sing | 1.34Å | 1.40Å | Aromatic |
| N2 | N1 | sing | 1.34Å | 1.39Å | Aromatic |
| N2 | H2 | sing | 1.01Å | 1.02Å | |
| N1 | C1 | doub | 1.34Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | O | 119.0° | 122.3° |
| O1 | C3 | C2 | 122.0° | 125.3° |
| O | C3 | C2 | 119.0° | 112.4° |
| C3 | O | C4 | 123.7° | 117.7° |
| C3 | C2 | N3 | 122.3° | 121.1° |
| C3 | C2 | C1 | 130.1° | 129.1° |
| O | C4 | H4C1 | 107.2° | 109.5° |
| O | C4 | H4C2 | 107.1° | 109.5° |
| O | C4 | H4C3 | 123.7° | 109.0° |
| H4C1 | C4 | H4C2 | 102.6° | 110.1° |
| H4C1 | C4 | H4C3 | 107.1° | 109.3° |
| H4C2 | C4 | H4C3 | 107.2° | 109.4° |
| N3 | C2 | C1 | 107.6° | 109.8° |
| C2 | N3 | N2 | 109.1° | 100.9° |
| C2 | C1 | N1 | 108.0° | 109.9° |
| C2 | C1 | H1 | 127.7° | 130.2° |
| N3 | N2 | N1 | 106.3° | 118.5° |
| N3 | N2 | H2 | 113.4° | 120.7° |
| N1 | N2 | H2 | 113.4° | 120.8° |
| N2 | N1 | C1 | 109.0° | 100.9° |
| N1 | C1 | H1 | 124.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | O | C2 | 178.1° | 179.9° |
| O1 | C3 | O | C4 | 87.0° | 0.0° |
| O1 | C3 | C2 | N3 | 146.5° | 0.0° |
| O1 | C3 | C2 | C1 | 31.5° | 180.0° |
| C3 | O | C4 | H4C1 | 54.8° | 58.9° |
| C3 | O | C4 | H4C2 | 54.7° | 179.7° |
| C3 | O | C4 | H4C3 | 180.0° | 60.6° |
| O | C3 | C2 | N3 | 31.5° | 180.0° |
| O | C3 | C2 | C1 | 150.4° | 0.1° |
| C2 | C3 | O | C4 | 91.1° | 179.9° |
| C3 | C2 | N3 | C1 | 178.4° | 180.0° |
| C3 | C2 | N3 | N2 | 178.9° | 180.0° |
| C3 | C2 | C1 | N1 | 177.6° | 180.0° |
| C3 | C2 | C1 | H1 | 2.4° | 0.0° |
| O | C4 | H4C1 | H4C2 | 112.6° | 120.5° |
| O | C4 | H4C1 | H4C3 | 134.7° | 119.3° |
| O | C4 | H4C2 | H4C3 | 134.7° | 119.4° |
| H4C1 | C4 | H4C2 | H4C3 | 112.7° | 120.1° |
| C2 | N3 | N2 | N1 | 1.3° | 0.0° |
| C2 | N3 | N2 | H2 | 126.6° | 179.9° |
| N3 | C2 | C1 | N1 | 0.6° | 0.0° |
| N3 | C2 | C1 | H1 | 179.3° | 180.0° |
| C1 | C2 | N3 | N2 | 0.4° | 0.0° |
| C2 | C1 | N1 | N2 | 1.5° | 0.1° |
| C2 | C1 | N1 | H1 | 180.0° | 179.9° |
| N3 | N2 | N1 | H2 | 125.3° | 180.0° |
| N3 | N2 | N1 | C1 | 1.7° | 0.1° |
| N2 | N1 | C1 | H1 | 178.5° | 180.0° |
| H2 | N2 | N1 | C1 | 127.0° | 179.9° |
