XIK
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 | 1.40Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.43Å | 1.41Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.37Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| C | O3 | doub | 1.21Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.0° | 120.0° |
| C | C1 | C8 | 120.9° | 120.1° |
| C1 | C | H10 | 102.6° | 119.9° |
| C1 | C | O3 | 154.7° | 120.0° |
| C2 | C1 | C8 | 119.0° | 119.8° |
| C1 | C2 | C3 | 120.0° | 119.8° |
| C1 | C2 | H9 | 120.0° | 120.1° |
| C1 | C8 | C7 | 121.3° | 119.9° |
| C1 | C8 | H2 | 119.3° | 120.0° |
| C2 | C3 | O1 | 125.5° | 120.0° |
| C2 | C3 | C5 | 120.4° | 120.0° |
| C3 | C2 | H9 | 120.0° | 120.1° |
| C4 | O1 | C3 | 117.5° | 117.0° |
| O1 | C4 | H6 | 109.5° | 109.4° |
| O1 | C4 | H7 | 109.5° | 109.5° |
| O1 | C4 | H8 | 109.5° | 109.4° |
| C8 | C7 | C5 | 119.2° | 120.2° |
| C8 | C7 | H1 | 120.4° | 119.9° |
| C7 | C8 | H2 | 119.4° | 120.1° |
| O1 | C3 | C5 | 114.1° | 120.0° |
| C3 | C5 | C7 | 120.0° | 120.2° |
| C3 | C5 | O2 | 114.0° | 119.9° |
| C7 | C5 | O2 | 125.8° | 119.9° |
| C5 | C7 | H1 | 120.4° | 119.9° |
| C5 | O2 | C6 | 117.6° | 117.0° |
| O2 | C6 | H3 | 109.5° | 109.5° |
| O2 | C6 | H4 | 109.5° | 109.5° |
| O2 | C6 | H5 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H5 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H10 | C | O3 | 102.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C8 | 177.4° | 180.0° |
| C | C1 | C2 | C3 | 175.6° | 179.8° |
| C | C1 | C8 | C7 | 175.4° | 180.0° |
| C | C1 | C8 | H2 | 4.6° | 0.0° |
| C | C1 | C2 | H9 | 4.4° | 0.0° |
| C1 | C | H10 | O3 | 180.0° | 179.9° |
| C1 | C2 | C3 | H9 | 180.0° | 179.8° |
| C2 | C1 | C8 | C7 | 2.0° | 0.0° |
| C1 | C2 | C3 | O1 | 175.8° | 180.0° |
| C1 | C2 | C3 | C5 | 0.9° | 0.5° |
| C2 | C1 | C8 | H2 | 178.0° | 180.0° |
| C2 | C1 | C | H10 | 152.0° | 180.0° |
| C2 | C1 | C | O3 | 28.0° | 0.0° |
| C8 | C1 | C2 | C3 | 1.8° | 0.2° |
| C1 | C8 | C7 | H2 | 180.0° | 180.0° |
| C1 | C8 | C7 | C5 | 0.5° | 0.0° |
| C1 | C8 | C7 | H1 | 179.5° | 179.7° |
| C8 | C1 | C2 | H9 | 178.2° | 180.0° |
| C8 | C1 | C | H10 | 25.3° | 0.0° |
| C8 | C1 | C | O3 | 154.7° | 180.0° |
| C2 | C3 | O1 | C4 | 10.1° | 0.5° |
| C2 | C3 | O1 | C5 | 177.0° | 179.5° |
| C2 | C3 | C5 | C7 | 3.5° | 0.5° |
| C2 | C3 | C5 | O2 | 173.7° | 179.5° |
| C4 | O1 | C3 | C5 | 173.0° | 180.0° |
| O1 | C4 | H6 | H7 | 120.0° | 120.0° |
| O1 | C4 | H6 | H8 | 120.0° | 119.9° |
| O1 | C4 | H7 | H8 | 120.0° | 120.0° |
| C8 | C7 | C5 | C3 | 3.3° | 0.2° |
| C8 | C7 | C5 | H1 | 180.0° | 179.7° |
| C8 | C7 | C5 | O2 | 173.6° | 179.7° |
| O1 | C3 | C5 | C7 | 173.6° | 180.0° |
| O1 | C3 | C5 | O2 | 9.2° | 0.1° |
| C3 | O1 | C4 | H6 | 180.0° | 180.0° |
| C3 | O1 | C4 | H7 | 60.0° | 60.0° |
| C3 | O1 | C4 | H8 | 60.0° | 60.0° |
| O1 | C3 | C2 | H9 | 4.2° | 0.2° |
| C3 | C5 | C7 | O2 | 176.9° | 179.9° |
| C3 | C5 | O2 | C6 | 114.8° | 180.0° |
| C3 | C5 | C7 | H1 | 176.7° | 180.0° |
| C5 | C3 | C2 | H9 | 179.1° | 179.8° |
| C7 | C5 | O2 | C6 | 68.1° | 0.0° |
| C5 | C7 | C8 | H2 | 179.5° | 180.0° |
| O2 | C5 | C7 | H1 | 6.4° | 0.0° |
| C5 | O2 | C6 | H3 | 180.0° | 180.0° |
| C5 | O2 | C6 | H4 | 60.0° | 60.1° |
| C5 | O2 | C6 | H5 | 60.0° | 60.0° |
| O2 | C6 | H3 | H4 | 120.0° | 120.0° |
| O2 | C6 | H3 | H5 | 120.0° | 120.1° |
| O2 | C6 | H4 | H5 | 120.0° | 120.1° |
| H1 | C7 | C8 | H2 | 0.5° | 0.3° |
| H3 | C6 | H4 | H5 | 120.0° | 119.9° |
| H6 | C4 | H7 | H8 | 120.0° | 120.1° |
