ZXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| I14 | C5 | sing | 2.09Å | 2.07Å | |
| N15 | C1 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N15 | H7 | sing | 1.01Å | 1.00Å | |
| N15 | H8 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 118.4° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| C4 | C5 | I14 | 118.8° | 120.0° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C5 | C4 | H4 | 120.8° | 120.0° |
| C3 | C2 | C1 | 119.0° | 120.0° |
| C3 | C2 | C7 | 120.8° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| I14 | C5 | C6 | 119.5° | 120.0° |
| N15 | C1 | C2 | 112.1° | 109.5° |
| N15 | C1 | H1 | 108.8° | 109.5° |
| N15 | C1 | H2 | 108.8° | 109.5° |
| C1 | N15 | H7 | 109.5° | 111.0° |
| C1 | N15 | H8 | 109.5° | 111.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C1 | C2 | C7 | 120.1° | 120.0° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C2 | C1 | H2 | 108.8° | 109.4° |
| C2 | C7 | C6 | 118.7° | 120.0° |
| C2 | C7 | H6 | 120.7° | 119.9° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | H6 | 120.6° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H7 | N15 | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | I14 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C4 | C3 | C2 | C1 | 179.4° | 180.0° |
| C4 | C3 | C2 | C7 | 1.2° | 0.3° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | I14 | C6 | 178.4° | 179.9° |
| C4 | C5 | C6 | C7 | 1.0° | 0.3° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 179.0° | 180.0° |
| C3 | C2 | C1 | N15 | 42.8° | 89.7° |
| C3 | C2 | C1 | C7 | 178.3° | 179.6° |
| C3 | C2 | C7 | C6 | 0.9° | 0.6° |
| C3 | C2 | C1 | H1 | 163.2° | 30.3° |
| C3 | C2 | C1 | H2 | 77.6° | 150.3° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C7 | H6 | 179.1° | 179.7° |
| I14 | C5 | C6 | C7 | 179.4° | 179.7° |
| I14 | C5 | C4 | H4 | 0.9° | 0.0° |
| I14 | C5 | C6 | H5 | 0.6° | 0.0° |
| N15 | C1 | C2 | H1 | 120.4° | 120.0° |
| N15 | C1 | C2 | H2 | 120.4° | 120.0° |
| N15 | C1 | C2 | C7 | 138.9° | 89.9° |
| N15 | C1 | H1 | H2 | 118.8° | 120.0° |
| C1 | N15 | H7 | H8 | 120.0° | 123.9° |
| C5 | C6 | C7 | C2 | 0.2° | 0.6° |
| C5 | C6 | C7 | H5 | 180.0° | 179.7° |
| C6 | C5 | C4 | H4 | 179.2° | 180.0° |
| C5 | C6 | C7 | H6 | 179.8° | 179.7° |
| C1 | C2 | C7 | C6 | 179.1° | 179.7° |
| C2 | C1 | H1 | H2 | 118.8° | 120.0° |
| C1 | C2 | C3 | H3 | 0.6° | 0.1° |
| C1 | C2 | C7 | H6 | 0.9° | 0.1° |
| C2 | C1 | N15 | H7 | 180.0° | 180.0° |
| C2 | C1 | N15 | H8 | 60.0° | 56.1° |
| C2 | C7 | C6 | H6 | 180.0° | 179.7° |
| C7 | C2 | C1 | H1 | 18.6° | 150.0° |
| C7 | C2 | C1 | H2 | 100.7° | 30.0° |
| C7 | C2 | C3 | H3 | 178.8° | 179.7° |
| C2 | C7 | C6 | H5 | 179.8° | 179.7° |
| H1 | C1 | N15 | H7 | 59.6° | 60.0° |
| H1 | C1 | N15 | H8 | 60.4° | 176.1° |
| H2 | C1 | N15 | H7 | 59.6° | 60.0° |
| H2 | C1 | N15 | H8 | 179.6° | 63.9° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| H5 | C6 | C7 | H6 | 0.2° | 0.0° |
