D54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAE | doub | 1.21Å | 1.23Å | |
| OAB | CAF | sing | 1.43Å | 1.43Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| CAI | OAC | doub | 1.21Å | 1.23Å | |
| OAD | CAJ | doub | 1.21Å | 1.27Å | |
| CAF | CAE | sing | 1.51Å | 1.54Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAG | sing | 1.53Å | 1.54Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| OAK | CAG | sing | 1.43Å | 1.44Å | |
| CAG | CAH | sing | 1.53Å | 1.54Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAH | CAI | sing | 1.51Å | 1.54Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | CAJ | sing | 1.49Å | 1.54Å | |
| CAJ | OAL | sing | 1.35Å | 1.26Å | |
| OAK | HOAK | sing | 0.97Å | 0.95Å | |
| OAL | HOAL | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAE | CAF | 121.2° | 120.0° |
| OAA | CAE | HAE | 119.4° | 120.0° |
| CAF | OAB | HOAB | 109.5° | 114.0° |
| OAB | CAF | CAE | 109.6° | 109.5° |
| OAB | CAF | CAG | 112.4° | 109.5° |
| OAB | CAF | HAF | 107.0° | 109.5° |
| OAC | CAI | CAH | 121.2° | 120.0° |
| OAC | CAI | CAJ | 120.5° | 120.0° |
| OAD | CAJ | CAI | 117.2° | 120.0° |
| OAD | CAJ | OAL | 125.7° | 120.0° |
| CAF | CAE | HAE | 119.4° | 120.0° |
| CAE | CAF | CAG | 108.2° | 109.5° |
| CAE | CAF | HAF | 111.3° | 109.5° |
| CAG | CAF | HAF | 108.4° | 109.4° |
| CAF | CAG | OAK | 111.2° | 109.4° |
| CAF | CAG | CAH | 110.7° | 109.5° |
| CAF | CAG | HAG | 107.8° | 109.5° |
| OAK | CAG | CAH | 110.4° | 109.5° |
| OAK | CAG | HAG | 108.0° | 109.5° |
| CAG | OAK | HOAK | 109.5° | 114.0° |
| CAH | CAG | HAG | 108.6° | 109.5° |
| CAG | CAH | CAI | 117.3° | 109.5° |
| CAG | CAH | HAH | 107.0° | 109.4° |
| CAG | CAH | HAHA | 107.0° | 109.5° |
| CAI | CAH | HAH | 107.0° | 109.5° |
| CAI | CAH | HAHA | 106.9° | 109.5° |
| CAH | CAI | CAJ | 118.3° | 120.0° |
| HAH | CAH | HAHA | 111.9° | 109.4° |
| CAI | CAJ | OAL | 117.1° | 120.0° |
| CAJ | OAL | HOAL | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAE | CAF | OAB | 56.0° | 0.0° |
| OAA | CAE | CAF | HAE | 180.0° | 180.0° |
| OAA | CAE | CAF | CAG | 178.8° | 120.1° |
| OAA | CAE | CAF | HAF | 62.2° | 120.0° |
| OAB | CAF | CAE | CAG | 122.8° | 120.0° |
| OAB | CAF | CAE | HAF | 118.2° | 120.0° |
| OAB | CAF | CAE | HAE | 124.1° | 180.0° |
| OAB | CAF | CAG | HAF | 118.1° | 120.0° |
| OAB | CAF | CAG | OAK | 77.5° | 65.0° |
| OAB | CAF | CAG | CAH | 159.4° | 55.0° |
| OAB | CAF | CAG | HAG | 40.7° | 175.0° |
| HOAB | OAB | CAF | CAE | 21.2° | 60.0° |
| HOAB | OAB | CAF | CAG | 141.5° | 60.1° |
| HOAB | OAB | CAF | HAF | 99.6° | 180.0° |
| OAC | CAI | CAJ | OAD | 176.9° | 180.0° |
| OAC | CAI | CAH | CAG | 27.8° | 0.1° |
| OAC | CAI | CAH | CAJ | 178.7° | 179.9° |
| OAC | CAI | CAH | HAH | 147.8° | 120.0° |
| OAC | CAI | CAH | HAHA | 92.2° | 120.0° |
| OAC | CAI | CAJ | OAL | 2.5° | 0.1° |
| OAD | CAJ | CAI | CAH | 1.8° | 0.1° |
| OAD | CAJ | CAI | OAL | 179.4° | 179.9° |
| OAD | CAJ | OAL | HOAL | 0.0° | 0.1° |
| CAE | CAF | CAG | HAF | 120.8° | 119.9° |
| CAE | CAF | CAG | OAK | 161.4° | 55.0° |
| CAE | CAF | CAG | CAH | 38.3° | 175.0° |
| CAE | CAF | CAG | HAG | 80.4° | 65.0° |
| HAE | CAE | CAF | CAG | 1.2° | 60.0° |
| HAE | CAE | CAF | HAF | 117.8° | 60.0° |
| CAF | CAG | OAK | CAH | 123.3° | 120.0° |
| CAF | CAG | OAK | HAG | 118.1° | 120.0° |
| CAF | CAG | CAH | HAG | 118.1° | 120.0° |
| CAF | CAG | CAH | CAI | 154.1° | 175.1° |
| CAF | CAG | CAH | HAH | 85.9° | 64.9° |
| CAF | CAG | CAH | HAHA | 34.1° | 55.0° |
| CAF | CAG | OAK | HOAK | 180.0° | 60.0° |
| HAF | CAF | CAG | OAK | 40.6° | 175.0° |
| HAF | CAF | CAG | CAH | 82.5° | 65.0° |
| HAF | CAF | CAG | HAG | 158.8° | 55.0° |
| OAK | CAG | CAH | HAG | 118.3° | 120.0° |
| OAK | CAG | CAH | CAI | 82.3° | 65.0° |
| OAK | CAG | CAH | HAH | 37.7° | 55.0° |
| OAK | CAG | CAH | HAHA | 157.7° | 175.0° |
| CAG | CAH | CAI | HAH | 120.0° | 120.0° |
| CAG | CAH | CAI | HAHA | 120.0° | 120.0° |
| CAG | CAH | HAH | HAHA | 116.8° | 120.0° |
| CAG | CAH | CAI | CAJ | 153.5° | 180.0° |
| CAH | CAG | OAK | HOAK | 56.8° | 60.0° |
| HAG | CAG | CAH | CAI | 36.0° | 55.0° |
| HAG | CAG | CAH | HAH | 156.0° | 175.0° |
| HAG | CAG | CAH | HAHA | 84.0° | 65.0° |
| HAG | CAG | OAK | HOAK | 61.9° | 180.0° |
| CAI | CAH | HAH | HAHA | 116.8° | 120.0° |
| CAH | CAI | CAJ | OAL | 178.8° | 180.0° |
| HAH | CAH | CAI | CAJ | 33.5° | 60.1° |
| HAHA | CAH | CAI | CAJ | 86.5° | 59.9° |
| CAI | CAJ | OAL | HOAL | 179.3° | 180.0° |
