IBZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C | sing | 1.82Å | 1.83Å | |
| C | C1 | sing | 1.50Å | 1.52Å | |
| C | H1 | sing | 1.10Å | 1.11Å | |
| C | H2 | sing | 1.10Å | 1.11Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | I | sing | 2.09Å | 2.16Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| HS1 | S | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C | C1 | 111.5° | 112.4° |
| S | C | H1 | 111.4° | 108.5° |
| S | C | H2 | 111.4° | 108.4° |
| C | S | HS1 | 109.5° | 96.0° |
| C1 | C | H1 | 111.4° | 110.7° |
| C1 | C | H2 | 111.4° | 110.5° |
| C | C1 | C2 | 124.6° | 122.3° |
| C | C1 | C6 | 114.9° | 117.6° |
| H1 | C | H2 | 99.0° | 106.1° |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | I | 121.2° | 122.0° |
| C1 | C6 | C5 | 119.7° | 120.0° |
| C1 | C6 | H6 | 121.1° | 120.6° |
| C3 | C2 | I | 117.8° | 118.0° |
| C2 | C3 | C4 | 118.2° | 120.0° |
| C2 | C3 | H3 | 120.1° | 121.4° |
| C4 | C3 | H3 | 121.8° | 118.6° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H5 | 121.2° | 120.0° |
| C6 | C5 | H5 | 118.4° | 120.0° |
| C5 | C6 | H6 | 119.1° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C | C1 | H1 | 125.2° | 121.5° |
| S | C | C1 | H2 | 125.2° | 121.2° |
| S | C | H1 | H2 | 117.4° | 116.3° |
| S | C | C1 | C2 | 104.0° | 90.1° |
| S | C | C1 | C6 | 69.2° | 90.0° |
| C1 | C | H1 | H2 | 117.4° | 119.9° |
| C | C1 | C2 | C6 | 172.9° | 179.9° |
| C | C1 | C2 | C3 | 172.9° | 179.9° |
| C | C1 | C2 | I | 6.0° | 0.4° |
| C | C1 | C6 | C5 | 173.4° | 179.9° |
| C | C1 | C6 | H6 | 6.5° | 0.1° |
| C1 | C | S | HS1 | 72.5° | 65.1° |
| H1 | C | C1 | C2 | 130.8° | 31.4° |
| H1 | C | C1 | C6 | 56.1° | 148.5° |
| H1 | C | S | HS1 | 162.2° | 172.2° |
| H2 | C | C1 | C2 | 21.2° | 148.7° |
| H2 | C | C1 | C6 | 165.6° | 31.2° |
| H2 | C | S | HS1 | 52.7° | 57.4° |
| C1 | C2 | C3 | I | 178.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | I | 178.8° | 179.8° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| I | C2 | C3 | C4 | 178.9° | 179.8° |
| I | C2 | C3 | H3 | 1.1° | 0.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
