I75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAH | sing | 1.43Å | 1.43Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | CAI | sing | 1.51Å | 1.50Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAI | OAC | doub | 1.21Å | 1.23Å | |
| CAJ | OAD | sing | 1.36Å | 1.36Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAF | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAK | CAF | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAG | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| OAH | CAL | sing | 1.36Å | 1.37Å | |
| CAI | CAK | sing | 1.47Å | 1.50Å | |
| CAL | CAJ | doub | 1.40Å | 1.49Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | CAA | HAA | 109.5° | 109.4° |
| OAH | CAA | HAAA | 109.5° | 109.5° |
| OAH | CAA | HAAB | 109.5° | 109.5° |
| CAA | OAH | CAL | 121.0° | 117.0° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAI | CAB | HAB | 109.5° | 109.4° |
| CAI | CAB | HABA | 109.4° | 109.4° |
| CAI | CAB | HABB | 109.5° | 109.5° |
| CAB | CAI | OAC | 122.9° | 120.0° |
| CAB | CAI | CAK | 116.0° | 120.0° |
| HAB | CAB | HABA | 109.5° | 109.4° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| OAC | CAI | CAK | 121.1° | 120.0° |
| CAJ | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAJ | CAE | 119.7° | 119.9° |
| OAD | CAJ | CAL | 121.7° | 119.9° |
| CAF | CAE | CAJ | 120.3° | 120.2° |
| CAF | CAE | HAE | 119.8° | 119.9° |
| CAE | CAF | CAK | 120.7° | 120.0° |
| CAE | CAF | HAF | 119.6° | 120.0° |
| CAJ | CAE | HAE | 119.9° | 119.9° |
| CAE | CAJ | CAL | 118.6° | 120.2° |
| CAK | CAF | HAF | 119.6° | 120.0° |
| CAF | CAK | CAG | 121.4° | 119.8° |
| CAF | CAK | CAI | 120.0° | 120.1° |
| CAK | CAG | CAL | 119.8° | 119.8° |
| CAK | CAG | HAG | 120.1° | 120.1° |
| CAG | CAK | CAI | 118.6° | 120.1° |
| CAL | CAG | HAG | 120.1° | 120.1° |
| CAG | CAL | OAH | 120.0° | 120.0° |
| CAG | CAL | CAJ | 119.2° | 120.0° |
| OAH | CAL | CAJ | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAH | CAA | HAA | HAAA | 120.0° | 120.1° |
| OAH | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAH | CAA | HAAA | HAAB | 120.0° | 120.1° |
| CAA | OAH | CAL | CAG | 23.2° | 0.1° |
| CAA | OAH | CAL | CAJ | 157.9° | 179.7° |
| HAA | CAA | HAAA | HAAB | 120.0° | 119.9° |
| HAA | CAA | OAH | CAL | 180.0° | 60.0° |
| HAAA | CAA | OAH | CAL | 60.0° | 180.0° |
| HAAB | CAA | OAH | CAL | 60.0° | 59.9° |
| CAI | CAB | HAB | HABA | 120.0° | 119.9° |
| CAI | CAB | HAB | HABB | 120.0° | 120.0° |
| CAI | CAB | HABA | HABB | 120.0° | 120.1° |
| CAB | CAI | OAC | CAK | 179.9° | 180.0° |
| CAB | CAI | CAK | CAF | 175.2° | 0.3° |
| CAB | CAI | CAK | CAG | 4.6° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CAI | OAC | 0.0° | 0.0° |
| HAB | CAB | CAI | CAK | 179.8° | 180.0° |
| HABA | CAB | CAI | OAC | 120.0° | 120.0° |
| HABA | CAB | CAI | CAK | 59.9° | 60.0° |
| HABB | CAB | CAI | OAC | 120.0° | 120.0° |
| HABB | CAB | CAI | CAK | 60.1° | 60.0° |
| OAC | CAI | CAK | CAF | 4.9° | 179.7° |
| OAC | CAI | CAK | CAG | 175.2° | 0.0° |
| OAD | CAJ | CAE | CAF | 179.8° | 179.7° |
| OAD | CAJ | CAE | CAL | 179.6° | 180.0° |
| OAD | CAJ | CAE | HAE | 0.2° | 0.1° |
| OAD | CAJ | CAL | CAG | 179.7° | 179.9° |
| OAD | CAJ | CAL | OAH | 0.8° | 0.3° |
| HOAD | OAD | CAJ | CAE | 180.0° | 89.9° |
| HOAD | OAD | CAJ | CAL | 0.4° | 90.1° |
| CAF | CAE | CAJ | HAE | 180.0° | 179.8° |
| CAE | CAF | CAK | HAF | 180.0° | 179.9° |
| CAE | CAF | CAK | CAG | 0.2° | 0.0° |
| CAE | CAF | CAK | CAI | 179.9° | 179.7° |
| CAF | CAE | CAJ | CAL | 0.2° | 0.3° |
| CAJ | CAE | CAF | CAK | 0.3° | 0.3° |
| CAJ | CAE | CAF | HAF | 179.7° | 179.8° |
| CAE | CAJ | CAL | CAG | 0.7° | 0.0° |
| CAE | CAJ | CAL | OAH | 179.6° | 179.8° |
| HAE | CAE | CAF | CAK | 179.7° | 179.9° |
| HAE | CAE | CAF | HAF | 0.3° | 0.0° |
| HAE | CAE | CAJ | CAL | 179.8° | 179.9° |
| CAF | CAK | CAG | CAI | 179.8° | 179.8° |
| CAF | CAK | CAG | CAL | 0.3° | 0.2° |
| CAF | CAK | CAG | HAG | 179.7° | 179.7° |
| HAF | CAF | CAK | CAG | 179.8° | 180.0° |
| HAF | CAF | CAK | CAI | 0.1° | 0.2° |
| CAK | CAG | CAL | HAG | 180.0° | 179.9° |
| CAK | CAG | CAL | OAH | 179.6° | 180.0° |
| CAK | CAG | CAL | CAJ | 0.7° | 0.2° |
| CAG | CAL | OAH | CAJ | 178.9° | 179.8° |
| CAL | CAG | CAK | CAI | 179.5° | 180.0° |
| HAG | CAG | CAL | OAH | 0.4° | 0.1° |
| HAG | CAG | CAK | CAI | 0.5° | 0.1° |
| HAG | CAG | CAL | CAJ | 179.3° | 179.7° |
