3M0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAI | sing | 1.51Å | 1.39Å | |
| CAF | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.41Å | Aromatic |
| CAJ | NAB | sing | 1.39Å | 1.34Å | |
| CAJ | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAG | CAK | sing | 1.40Å | 1.40Å | Aromatic |
| CAK | CAH | sing | 1.47Å | 1.40Å | |
| CAH | OAC | doub | 1.21Å | 1.26Å | |
| CAH | OAD | sing | 1.35Å | 1.25Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| NAB | H8 | sing | 0.97Å | 1.00Å | |
| NAB | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAI | CAF | 119.5° | 120.0° |
| CAA | CAI | CAJ | 122.4° | 120.0° |
| CAI | CAA | H5 | 109.5° | 109.5° |
| CAI | CAA | H6 | 109.5° | 109.5° |
| CAI | CAA | H7 | 109.5° | 109.5° |
| CAI | CAF | CAE | 121.2° | 120.4° |
| CAF | CAI | CAJ | 118.1° | 120.1° |
| CAI | CAF | H4 | 119.4° | 119.8° |
| CAF | CAE | CAG | 119.9° | 120.4° |
| CAF | CAE | H3 | 120.1° | 119.8° |
| CAE | CAF | H4 | 119.4° | 119.8° |
| CAI | CAJ | NAB | 119.6° | 120.2° |
| CAI | CAJ | CAK | 122.2° | 119.7° |
| CAE | CAG | CAK | 119.3° | 119.9° |
| CAE | CAG | H2 | 120.4° | 120.0° |
| CAG | CAE | H3 | 120.1° | 119.8° |
| NAB | CAJ | CAK | 118.1° | 120.2° |
| CAJ | NAB | H8 | 109.5° | 120.0° |
| CAJ | NAB | H9 | 109.5° | 120.0° |
| CAJ | CAK | CAG | 119.3° | 119.6° |
| CAJ | CAK | CAH | 118.4° | 120.2° |
| CAG | CAK | CAH | 122.3° | 120.2° |
| CAK | CAG | H2 | 120.3° | 120.1° |
| CAK | CAH | OAC | 119.4° | 120.0° |
| CAK | CAH | OAD | 121.0° | 120.0° |
| OAC | CAH | OAD | 119.6° | 120.0° |
| CAH | OAD | H1 | 109.5° | 117.0° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H7 | 109.4° | 109.4° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H8 | NAB | H9 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAI | CAF | CAJ | 179.1° | 179.7° |
| CAA | CAI | CAF | CAE | 179.4° | 180.0° |
| CAA | CAI | CAJ | NAB | 0.5° | 0.2° |
| CAA | CAI | CAJ | CAK | 179.8° | 179.7° |
| CAA | CAI | CAF | H4 | 0.7° | 0.3° |
| CAI | CAA | H5 | H6 | 120.0° | 120.0° |
| CAI | CAA | H5 | H7 | 120.0° | 120.0° |
| CAI | CAA | H6 | H7 | 120.0° | 120.0° |
| CAI | CAF | CAE | H4 | 180.0° | 179.6° |
| CAI | CAF | CAE | CAG | 0.3° | 0.0° |
| CAF | CAI | CAJ | NAB | 179.5° | 180.0° |
| CAF | CAI | CAJ | CAK | 0.8° | 0.5° |
| CAI | CAF | CAE | H3 | 179.7° | 179.9° |
| CAF | CAI | CAA | H5 | 90.5° | 90.0° |
| CAF | CAI | CAA | H6 | 149.5° | 150.0° |
| CAF | CAI | CAA | H7 | 29.5° | 30.0° |
| CAE | CAF | CAI | CAJ | 0.3° | 0.3° |
| CAF | CAE | CAG | H3 | 180.0° | 179.9° |
| CAF | CAE | CAG | CAK | 0.5° | 0.0° |
| CAF | CAE | CAG | H2 | 179.5° | 180.0° |
| CAI | CAJ | NAB | CAK | 179.7° | 179.5° |
| CAI | CAJ | CAK | CAG | 0.6° | 0.6° |
| CAI | CAJ | CAK | CAH | 179.4° | 179.7° |
| CAJ | CAI | CAF | H4 | 179.7° | 179.9° |
| CAJ | CAI | CAA | H5 | 90.5° | 89.7° |
| CAJ | CAI | CAA | H6 | 29.5° | 30.3° |
| CAJ | CAI | CAA | H7 | 149.5° | 150.3° |
| CAI | CAJ | NAB | H8 | 180.0° | 5.5° |
| CAI | CAJ | NAB | H9 | 60.0° | 174.4° |
| CAE | CAG | CAK | CAJ | 0.0° | 0.3° |
| CAE | CAG | CAK | H2 | 180.0° | 180.0° |
| CAE | CAG | CAK | CAH | 180.0° | 180.0° |
| CAG | CAE | CAF | H4 | 179.7° | 179.6° |
| NAB | CAJ | CAK | CAG | 179.7° | 180.0° |
| NAB | CAJ | CAK | CAH | 0.3° | 0.2° |
| CAJ | NAB | H8 | H9 | 120.0° | 179.9° |
| CAJ | CAK | CAG | CAH | 180.0° | 179.7° |
| CAJ | CAK | CAH | OAC | 10.1° | 6.2° |
| CAJ | CAK | CAH | OAD | 168.2° | 173.5° |
| CAJ | CAK | CAG | H2 | 180.0° | 179.7° |
| CAK | CAJ | NAB | H8 | 0.3° | 175.0° |
| CAK | CAJ | NAB | H9 | 120.3° | 5.1° |
| CAG | CAK | CAH | OAC | 169.8° | 174.1° |
| CAG | CAK | CAH | OAD | 11.9° | 6.2° |
| CAK | CAG | CAE | H3 | 179.6° | 179.9° |
| CAK | CAH | OAC | OAD | 178.3° | 179.7° |
| CAK | CAH | OAD | H1 | 178.3° | 179.7° |
| CAH | CAK | CAG | H2 | 0.0° | 0.0° |
| OAC | CAH | OAD | H1 | 0.0° | 0.0° |
| H2 | CAG | CAE | H3 | 0.5° | 0.1° |
| H3 | CAE | CAF | H4 | 0.3° | 0.4° |
| H5 | CAA | H6 | H7 | 120.0° | 120.0° |
