3HM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAI | sing | 1.51Å | 1.53Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAH | HAHB | sing | 1.09Å | 1.10Å | |
| NAJ | CAI | doub | 1.32Å | 1.34Å | Aromatic |
| CAI | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| NAJ | CAK | sing | 1.32Å | 1.32Å | Aromatic |
| CAK | CAE | doub | 1.40Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAE | CAD | sing | 1.40Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.48Å | 1.53Å | |
| OAG | CAF | doub | 1.21Å | 1.25Å | |
| CAF | OAA | sing | 1.35Å | 1.25Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAC | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | OAB | sing | 1.36Å | 1.36Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAH | HAH | 109.5° | 109.5° |
| CAI | CAH | HAHA | 109.5° | 109.5° |
| CAI | CAH | HAHB | 109.5° | 109.5° |
| CAH | CAI | NAJ | 119.8° | 119.5° |
| CAH | CAI | CAC | 119.9° | 119.4° |
| HAH | CAH | HAHA | 109.5° | 109.4° |
| HAH | CAH | HAHB | 109.4° | 109.5° |
| HAHA | CAH | HAHB | 109.5° | 109.5° |
| NAJ | CAI | CAC | 120.3° | 121.1° |
| CAI | NAJ | CAK | 121.6° | 121.9° |
| CAI | CAC | CAD | 119.4° | 119.2° |
| CAI | CAC | OAB | 120.4° | 120.4° |
| NAJ | CAK | CAE | 120.7° | 120.7° |
| NAJ | CAK | HAK | 119.6° | 119.7° |
| CAE | CAK | HAK | 119.6° | 119.6° |
| CAK | CAE | CAD | 119.4° | 118.9° |
| CAK | CAE | CAF | 120.3° | 120.5° |
| CAD | CAE | CAF | 120.2° | 120.5° |
| CAE | CAD | CAC | 118.6° | 118.3° |
| CAE | CAD | HAD | 120.7° | 120.9° |
| CAE | CAF | OAG | 117.9° | 120.0° |
| CAE | CAF | OAA | 117.8° | 120.0° |
| OAG | CAF | OAA | 124.2° | 120.0° |
| CAF | OAA | HOAA | 109.5° | 117.0° |
| CAC | CAD | HAD | 120.7° | 120.9° |
| CAD | CAC | OAB | 120.2° | 120.4° |
| CAC | OAB | HOAB | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAH | HAH | HAHA | 120.0° | 120.0° |
| CAI | CAH | HAH | HAHB | 120.0° | 120.1° |
| CAI | CAH | HAHA | HAHB | 120.0° | 120.1° |
| CAH | CAI | NAJ | CAC | 179.4° | 179.6° |
| CAH | CAI | NAJ | CAK | 179.5° | 180.0° |
| CAH | CAI | CAC | CAD | 179.4° | 179.8° |
| CAH | CAI | CAC | OAB | 0.6° | 0.1° |
| HAH | CAH | HAHA | HAHB | 119.9° | 119.9° |
| HAH | CAH | CAI | NAJ | 65.0° | 89.7° |
| HAH | CAH | CAI | CAC | 114.4° | 90.0° |
| HAHA | CAH | CAI | NAJ | 55.0° | 30.3° |
| HAHA | CAH | CAI | CAC | 125.5° | 150.1° |
| HAHB | CAH | CAI | NAJ | 175.0° | 150.3° |
| HAHB | CAH | CAI | CAC | 5.5° | 30.0° |
| CAI | NAJ | CAK | CAE | 0.0° | 0.0° |
| CAI | NAJ | CAK | HAK | 180.0° | 179.9° |
| NAJ | CAI | CAC | CAD | 0.0° | 0.6° |
| NAJ | CAI | CAC | OAB | 180.0° | 179.7° |
| CAC | CAI | NAJ | CAK | 0.1° | 0.3° |
| CAI | CAC | CAD | CAE | 0.1° | 0.5° |
| CAI | CAC | CAD | OAB | 179.9° | 179.7° |
| CAI | CAC | CAD | HAD | 179.9° | 179.7° |
| CAI | CAC | OAB | HOAB | 162.3° | 89.9° |
| NAJ | CAK | CAE | HAK | 180.0° | 179.9° |
| NAJ | CAK | CAE | CAD | 0.1° | 0.0° |
| NAJ | CAK | CAE | CAF | 179.3° | 179.9° |
| CAK | CAE | CAD | CAF | 179.4° | 179.9° |
| CAK | CAE | CAF | OAG | 1.7° | 180.0° |
| CAK | CAE | CAF | OAA | 177.9° | 0.1° |
| CAK | CAE | CAD | CAC | 0.1° | 0.2° |
| CAK | CAE | CAD | HAD | 179.9° | 180.0° |
| HAK | CAK | CAE | CAD | 179.9° | 180.0° |
| HAK | CAK | CAE | CAF | 0.7° | 0.1° |
| CAD | CAE | CAF | OAG | 178.9° | 0.1° |
| CAD | CAE | CAF | OAA | 1.5° | 180.0° |
| CAE | CAD | CAC | HAD | 180.0° | 179.8° |
| CAE | CAD | CAC | OAB | 179.9° | 179.8° |
| CAE | CAF | OAG | OAA | 179.6° | 179.9° |
| CAE | CAF | OAA | HOAA | 179.6° | 180.0° |
| CAF | CAE | CAD | CAC | 179.3° | 179.7° |
| CAF | CAE | CAD | HAD | 0.7° | 0.1° |
| OAG | CAF | OAA | HOAA | 0.0° | 0.1° |
| CAD | CAC | OAB | HOAB | 17.6° | 89.8° |
| HAD | CAD | CAC | OAB | 0.1° | 0.0° |
