3OC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAD | sing | 1.53Å | 1.52Å | |
| CAF | CAJ | sing | 1.53Å | 1.51Å | |
| CAD | CAE | sing | 1.53Å | 1.51Å | |
| CAE | CAH | sing | 1.51Å | 1.50Å | |
| CAH | OAA | doub | 1.21Å | 1.21Å | |
| CAH | CAG | sing | 1.51Å | 1.51Å | |
| CAG | CAJ | sing | 1.53Å | 1.52Å | |
| CAJ | CAI | sing | 1.51Å | 1.54Å | |
| CAI | OAC | doub | 1.21Å | 1.20Å | |
| CAI | OAB | sing | 1.34Å | 1.22Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HADA | sing | 1.09Å | 1.10Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAF | CAJ | 113.1° | 109.8° |
| CAF | CAD | CAE | 113.9° | 109.4° |
| CAD | CAF | HAF | 108.3° | 109.4° |
| CAD | CAF | HAFA | 107.5° | 109.4° |
| CAF | CAD | HAD | 108.0° | 109.5° |
| CAF | CAD | HADA | 107.0° | 109.5° |
| CAF | CAJ | CAG | 109.3° | 109.4° |
| CAF | CAJ | CAI | 107.1° | 109.5° |
| CAJ | CAF | HAF | 108.3° | 109.4° |
| CAJ | CAF | HAFA | 107.5° | 109.4° |
| CAF | CAJ | HAJ | 109.6° | 109.5° |
| CAD | CAE | CAH | 112.5° | 108.6° |
| CAE | CAD | HAD | 108.0° | 109.5° |
| CAE | CAD | HADA | 107.0° | 109.5° |
| CAD | CAE | HAE | 108.5° | 109.6° |
| CAD | CAE | HAEA | 107.8° | 109.6° |
| CAE | CAH | OAA | 121.0° | 120.9° |
| CAE | CAH | CAG | 123.2° | 118.3° |
| CAH | CAE | HAE | 108.5° | 109.7° |
| CAH | CAE | HAEA | 107.8° | 109.7° |
| OAA | CAH | CAG | 115.8° | 120.8° |
| CAH | CAG | CAJ | 115.8° | 108.5° |
| CAH | CAG | HAG | 107.4° | 109.6° |
| CAH | CAG | HAGA | 106.0° | 109.7° |
| CAG | CAJ | CAI | 104.2° | 109.5° |
| CAJ | CAG | HAG | 107.4° | 109.6° |
| CAJ | CAG | HAGA | 106.0° | 109.6° |
| CAG | CAJ | HAJ | 112.2° | 109.5° |
| CAJ | CAI | OAC | 118.8° | 120.0° |
| CAJ | CAI | OAB | 117.4° | 120.0° |
| CAI | CAJ | HAJ | 114.3° | 109.5° |
| OAC | CAI | OAB | 123.5° | 120.0° |
| CAI | OAB | HOAB | 109.5° | 117.0° |
| HAF | CAF | HAFA | 112.4° | 109.4° |
| HAD | CAD | HADA | 113.0° | 109.5° |
| HAE | CAE | HAEA | 111.9° | 109.7° |
| HAG | CAG | HAGA | 114.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAF | CAJ | HAF | 120.0° | 120.1° |
| CAD | CAF | CAJ | HAFA | 118.4° | 120.1° |
| CAF | CAD | CAE | HAD | 120.0° | 120.0° |
| CAF | CAD | CAE | HADA | 118.0° | 120.0° |
| CAF | CAD | CAE | CAH | 37.2° | 54.6° |
| CAD | CAF | CAJ | CAG | 58.2° | 63.6° |
| CAD | CAF | CAJ | CAI | 170.5° | 176.5° |
| CAD | CAF | HAF | HAFA | 118.5° | 119.8° |
| CAF | CAD | HAD | HADA | 118.1° | 120.1° |
| CAF | CAD | CAE | HAE | 82.7° | 65.1° |
| CAF | CAD | CAE | HAEA | 155.9° | 174.4° |
| CAD | CAF | CAJ | HAJ | 65.0° | 56.4° |
| CAJ | CAF | CAD | CAE | 58.4° | 63.6° |
| CAF | CAJ | CAG | CAH | 40.7° | 54.6° |
| CAF | CAJ | CAG | CAI | 114.1° | 120.0° |
| CAF | CAJ | CAG | HAJ | 121.7° | 120.0° |
| CAF | CAJ | CAI | HAJ | 121.5° | 120.1° |
| CAF | CAJ | CAI | OAC | 175.1° | 0.1° |
| CAF | CAJ | CAI | OAB | 0.2° | 180.0° |
| CAJ | CAF | HAF | HAFA | 118.5° | 119.8° |
| CAJ | CAF | CAD | HAD | 178.4° | 176.4° |
| CAJ | CAF | CAD | HADA | 59.7° | 56.4° |
| CAF | CAJ | CAG | HAG | 79.3° | 65.1° |
| CAF | CAJ | CAG | HAGA | 157.9° | 174.4° |
| CAD | CAE | CAH | HAE | 120.0° | 119.7° |
| CAD | CAE | CAH | HAEA | 118.7° | 119.7° |
| CAD | CAE | CAH | OAA | 157.2° | 128.6° |
| CAD | CAE | CAH | CAG | 22.1° | 51.4° |
| CAE | CAD | CAF | HAF | 178.4° | 176.3° |
| CAE | CAD | CAF | HAFA | 60.0° | 56.5° |
| CAE | CAD | HAD | HADA | 118.2° | 120.0° |
| CAD | CAE | HAE | HAEA | 118.8° | 120.4° |
| CAE | CAH | OAA | CAG | 179.4° | 180.0° |
| CAE | CAH | CAG | CAJ | 25.0° | 51.3° |
| CAH | CAE | CAD | HAD | 157.2° | 174.6° |
| CAH | CAE | CAD | HADA | 80.8° | 65.4° |
| CAH | CAE | HAE | HAEA | 118.8° | 120.5° |
| CAE | CAH | CAG | HAG | 95.0° | 68.4° |
| CAE | CAH | CAG | HAGA | 142.2° | 171.0° |
| OAA | CAH | CAG | CAJ | 154.4° | 128.6° |
| OAA | CAH | CAE | HAE | 82.8° | 111.7° |
| OAA | CAH | CAE | HAEA | 38.5° | 8.9° |
| OAA | CAH | CAG | HAG | 85.6° | 111.7° |
| OAA | CAH | CAG | HAGA | 37.2° | 8.9° |
| CAH | CAG | CAJ | HAG | 120.0° | 119.7° |
| CAH | CAG | CAJ | HAGA | 117.2° | 119.7° |
| CAH | CAG | CAJ | CAI | 154.9° | 174.6° |
| CAG | CAH | CAE | HAE | 97.9° | 68.4° |
| CAG | CAH | CAE | HAEA | 140.8° | 171.1° |
| CAH | CAG | HAG | HAGA | 117.4° | 120.5° |
| CAH | CAG | CAJ | HAJ | 81.0° | 65.4° |
| CAG | CAJ | CAI | HAJ | 122.8° | 120.0° |
| CAG | CAJ | CAI | OAC | 59.3° | 120.0° |
| CAG | CAJ | CAI | OAB | 115.5° | 60.1° |
| CAG | CAJ | CAF | HAF | 178.2° | 176.3° |
| CAG | CAJ | CAF | HAFA | 60.2° | 56.5° |
| CAJ | CAG | HAG | HAGA | 117.4° | 120.4° |
| CAJ | CAI | OAC | OAB | 174.5° | 179.9° |
| CAI | CAJ | CAF | HAF | 69.5° | 56.3° |
| CAI | CAJ | CAF | HAFA | 52.1° | 63.5° |
| CAI | CAJ | CAG | HAG | 34.9° | 54.9° |
| CAI | CAJ | CAG | HAGA | 88.0° | 65.7° |
| CAJ | CAI | OAB | HOAB | 174.6° | 179.9° |
| OAC | CAI | CAJ | HAJ | 63.4° | 120.0° |
| OAC | CAI | OAB | HOAB | 0.0° | 0.0° |
| OAB | CAI | CAJ | HAJ | 121.8° | 59.9° |
| HAF | CAF | CAD | HAD | 61.6° | 56.3° |
| HAF | CAF | CAD | HADA | 60.3° | 63.7° |
| HAF | CAF | CAJ | HAJ | 55.0° | 63.8° |
| HAFA | CAF | CAD | HAD | 59.9° | 63.5° |
| HAFA | CAF | CAD | HADA | 178.1° | 176.4° |
| HAFA | CAF | CAJ | HAJ | 176.5° | 176.4° |
| HAD | CAD | CAE | HAE | 37.3° | 54.8° |
| HAD | CAD | CAE | HAEA | 84.1° | 65.6° |
| HADA | CAD | CAE | HAE | 159.2° | 174.9° |
| HADA | CAD | CAE | HAEA | 37.9° | 54.4° |
| HAG | CAG | CAJ | HAJ | 159.0° | 174.9° |
| HAGA | CAG | CAJ | HAJ | 36.2° | 54.4° |
