XIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C | O1 | doub | 1.21Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.2° | 120.6° |
| C | C1 | C5 | 121.9° | 120.6° |
| C1 | C | H1 | 112.5° | 120.0° |
| C1 | C | O1 | 134.9° | 120.0° |
| C2 | C1 | C5 | 116.9° | 118.8° |
| C1 | C2 | C3 | 120.1° | 118.2° |
| C1 | C2 | H4 | 119.9° | 120.8° |
| C1 | C5 | N | 124.2° | 120.6° |
| C1 | C5 | H7 | 117.9° | 119.7° |
| C2 | C3 | C4 | 118.2° | 119.4° |
| C3 | C2 | H4 | 120.0° | 120.9° |
| C2 | C3 | H5 | 120.9° | 120.3° |
| C5 | N | C4 | 117.2° | 121.9° |
| N | C5 | H7 | 117.9° | 119.7° |
| C3 | C4 | N | 123.4° | 121.1° |
| C4 | C3 | H5 | 120.9° | 120.3° |
| C3 | C4 | H6 | 118.3° | 119.4° |
| N | C4 | H6 | 118.3° | 119.4° |
| H1 | C | O1 | 112.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C5 | 176.8° | 180.0° |
| C | C1 | C2 | C3 | 175.8° | 180.0° |
| C | C1 | C5 | N | 175.8° | 180.0° |
| C1 | C | H1 | O1 | 180.0° | 180.0° |
| C | C1 | C2 | H4 | 4.2° | 0.1° |
| C | C1 | C5 | H7 | 4.2° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C2 | C1 | C5 | N | 1.0° | 0.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C | H1 | 33.3° | 180.0° |
| C1 | C2 | C3 | H5 | 179.6° | 180.0° |
| C2 | C1 | C5 | H7 | 179.0° | 180.0° |
| C2 | C1 | C | O1 | 146.7° | 0.0° |
| C5 | C1 | C2 | C3 | 1.0° | 0.0° |
| C1 | C5 | N | H7 | 180.0° | 180.0° |
| C1 | C5 | N | C4 | 0.2° | 0.0° |
| C5 | C1 | C | H1 | 150.0° | 0.0° |
| C5 | C1 | C2 | H4 | 179.0° | 179.9° |
| C5 | C1 | C | O1 | 30.0° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | N | 0.5° | 0.0° |
| C2 | C3 | C4 | H6 | 179.5° | 179.9° |
| C5 | N | C4 | C3 | 0.6° | 0.0° |
| C5 | N | C4 | H6 | 179.5° | 179.9° |
| C3 | C4 | N | H6 | 180.0° | 179.9° |
| C4 | C3 | C2 | H4 | 179.7° | 179.9° |
| N | C4 | C3 | H5 | 179.5° | 180.0° |
| C4 | N | C5 | H7 | 179.8° | 180.0° |
| H4 | C2 | C3 | H5 | 0.3° | 0.1° |
| H5 | C3 | C4 | H6 | 0.5° | 0.1° |
