XLV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | C3 | sing | 1.41Å | 1.50Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C3 | N1 | doub | 1.30Å | 1.28Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.43Å | Aromatic |
| O1 | C5 | sing | 1.34Å | 1.31Å | Aromatic |
| C5 | N2 | sing | 1.38Å | 1.34Å | |
| C2 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.7° | 128.1° |
| C1 | C2 | C5 | 135.8° | 128.0° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C2 | C3 | C4 | 132.5° | 126.7° |
| C2 | C3 | N1 | 109.7° | 106.5° |
| C3 | C2 | C5 | 101.5° | 103.9° |
| C4 | C3 | N1 | 117.6° | 126.7° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.4° |
| C3 | N1 | O1 | 108.5° | 111.9° |
| N1 | O1 | C5 | 108.2° | 111.5° |
| O1 | C5 | N2 | 112.0° | 126.9° |
| O1 | C5 | C2 | 111.7° | 106.2° |
| N2 | C5 | C2 | 136.2° | 126.9° |
| C5 | N2 | H7 | 109.5° | 120.0° |
| C5 | N2 | H8 | 109.4° | 120.0° |
| H6 | C4 | H4 | 109.5° | 109.6° |
| H6 | C4 | H5 | 109.4° | 109.4° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H7 | N2 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C5 | 177.0° | 180.0° |
| C1 | C2 | C3 | C4 | 4.6° | 0.0° |
| C1 | C2 | C3 | N1 | 169.6° | 180.0° |
| C1 | C2 | C5 | O1 | 171.9° | 180.0° |
| C1 | C2 | C5 | N2 | 5.3° | 0.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | N1 | 173.9° | 180.0° |
| C2 | C3 | N1 | O1 | 7.4° | 0.0° |
| C3 | C2 | C5 | O1 | 4.5° | 0.0° |
| C3 | C2 | C5 | N2 | 178.4° | 180.0° |
| C2 | C3 | C4 | H6 | 173.8° | 89.9° |
| C2 | C3 | C4 | H4 | 66.1° | 150.0° |
| C2 | C3 | C4 | H5 | 53.9° | 30.0° |
| C3 | C2 | C1 | H2 | 91.6° | 90.0° |
| C3 | C2 | C1 | H1 | 148.4° | 150.0° |
| C3 | C2 | C1 | H3 | 28.4° | 30.0° |
| C4 | C3 | N1 | O1 | 177.4° | 180.0° |
| C4 | C3 | C2 | C5 | 178.4° | 180.0° |
| C3 | C4 | H6 | H4 | 120.0° | 120.0° |
| C3 | C4 | H6 | H5 | 120.0° | 119.9° |
| C3 | C4 | H4 | H5 | 120.0° | 119.9° |
| C3 | N1 | O1 | C5 | 4.5° | 0.0° |
| N1 | C3 | C2 | C5 | 7.4° | 0.0° |
| N1 | C3 | C4 | H6 | 0.0° | 90.1° |
| N1 | C3 | C4 | H4 | 120.0° | 30.0° |
| N1 | C3 | C4 | H5 | 120.0° | 150.0° |
| N1 | O1 | C5 | N2 | 178.3° | 180.0° |
| N1 | O1 | C5 | C2 | 0.5° | 0.0° |
| O1 | C5 | N2 | C2 | 177.1° | 180.0° |
| O1 | C5 | N2 | H7 | 0.0° | 179.9° |
| O1 | C5 | N2 | H8 | 120.0° | 0.0° |
| C5 | N2 | H7 | H8 | 120.0° | 179.9° |
| C5 | C2 | C1 | H2 | 92.6° | 90.0° |
| C5 | C2 | C1 | H1 | 27.4° | 30.0° |
| C5 | C2 | C1 | H3 | 147.4° | 150.0° |
| C2 | C5 | N2 | H7 | 177.1° | 0.1° |
| C2 | C5 | N2 | H8 | 57.1° | 180.0° |
| H6 | C4 | H4 | H5 | 119.9° | 120.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
