M3H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAA | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| NAI | CAG | sing | 1.47Å | 1.39Å | |
| NAI | CAJ | sing | 1.37Å | 1.59Å | |
| CAG | CAF | sing | 1.54Å | 1.53Å | |
| CAA | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.48Å | 1.55Å | |
| CAK | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | NAH | doub | 1.29Å | 1.27Å | |
| CAF | NAH | sing | 1.47Å | 1.51Å | |
| CAC | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAF | H6 | sing | 1.09Å | 1.10Å | |
| CAF | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| NAI | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAB | CAA | 118.5° | 120.1° |
| CAB | CAD | CAK | 121.2° | 119.8° |
| CAD | CAB | H2 | 120.8° | 119.9° |
| CAB | CAD | H4 | 119.4° | 120.1° |
| CAB | CAA | CAC | 120.7° | 120.3° |
| CAB | CAA | H1 | 119.7° | 119.8° |
| CAA | CAB | H2 | 120.8° | 120.0° |
| CAD | CAK | CAJ | 121.5° | 120.1° |
| CAD | CAK | CAE | 119.7° | 119.8° |
| CAK | CAD | H4 | 119.4° | 120.1° |
| CAG | NAI | CAJ | 100.7° | 108.4° |
| NAI | CAG | CAF | 103.4° | 103.3° |
| NAI | CAG | H8 | 111.0° | 110.6° |
| NAI | CAG | H9 | 111.0° | 110.8° |
| CAG | NAI | H13 | 129.6° | 125.9° |
| NAI | CAJ | CAK | 114.5° | 122.9° |
| NAI | CAJ | NAH | 111.1° | 114.2° |
| CAJ | NAI | H13 | 129.6° | 125.8° |
| CAG | CAF | NAH | 108.2° | 104.0° |
| CAG | CAF | H6 | 109.8° | 110.5° |
| CAG | CAF | H7 | 109.8° | 110.6° |
| CAF | CAG | H8 | 110.9° | 110.7° |
| CAF | CAG | H9 | 111.0° | 110.7° |
| CAA | CAC | CAE | 120.1° | 120.1° |
| CAC | CAA | H1 | 119.7° | 119.9° |
| CAA | CAC | H3 | 120.0° | 119.9° |
| CAJ | CAK | CAE | 118.7° | 120.1° |
| CAK | CAJ | NAH | 118.2° | 122.9° |
| CAK | CAE | CAC | 119.9° | 119.9° |
| CAK | CAE | H5 | 120.1° | 120.1° |
| CAJ | NAH | CAF | 103.3° | 110.2° |
| NAH | CAF | H6 | 109.8° | 110.5° |
| NAH | CAF | H7 | 109.8° | 110.5° |
| CAE | CAC | H3 | 119.9° | 120.0° |
| CAC | CAE | H5 | 120.1° | 120.0° |
| H6 | CAF | H7 | 109.5° | 110.5° |
| H8 | CAG | H9 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAB | CAA | H2 | 180.0° | 180.0° |
| CAB | CAD | CAK | H4 | 180.0° | 180.0° |
| CAD | CAB | CAA | CAC | 0.6° | 0.0° |
| CAB | CAD | CAK | CAJ | 177.6° | 180.0° |
| CAB | CAD | CAK | CAE | 1.5° | 0.3° |
| CAD | CAB | CAA | H1 | 179.4° | 179.8° |
| CAA | CAB | CAD | CAK | 0.9° | 0.0° |
| CAB | CAA | CAC | H1 | 180.0° | 179.8° |
| CAB | CAA | CAC | CAE | 0.8° | 0.2° |
| CAB | CAA | CAC | H3 | 179.1° | 179.7° |
| CAA | CAB | CAD | H4 | 179.1° | 180.0° |
| CAD | CAK | CAJ | NAI | 7.7° | 180.0° |
| CAD | CAK | CAJ | CAE | 176.1° | 179.7° |
| CAD | CAK | CAJ | NAH | 141.7° | 0.1° |
| CAD | CAK | CAE | CAC | 1.8° | 0.5° |
| CAK | CAD | CAB | H2 | 179.0° | 180.0° |
| CAD | CAK | CAE | H5 | 178.2° | 180.0° |
| CAG | NAI | CAJ | H13 | 180.0° | 180.0° |
| NAI | CAG | CAF | H8 | 119.0° | 118.4° |
| NAI | CAG | CAF | H9 | 119.0° | 118.6° |
| CAG | NAI | CAJ | CAK | 176.1° | 179.9° |
| CAG | NAI | CAJ | NAH | 38.9° | 0.0° |
| NAI | CAG | CAF | NAH | 17.7° | 0.0° |
| NAI | CAG | CAF | H6 | 137.5° | 118.6° |
| NAI | CAG | CAF | H7 | 102.1° | 118.7° |
| NAI | CAG | H8 | H9 | 122.8° | 123.2° |
| CAJ | NAI | CAG | CAF | 29.8° | 0.0° |
| NAI | CAJ | CAK | NAH | 134.0° | 179.9° |
| NAI | CAJ | CAK | CAE | 176.2° | 0.3° |
| NAI | CAJ | NAH | CAF | 26.4° | 0.0° |
| CAJ | NAI | CAG | H8 | 89.2° | 118.4° |
| CAJ | NAI | CAG | H9 | 148.8° | 118.6° |
| CAG | CAF | NAH | CAJ | 6.6° | 0.0° |
| CAG | CAF | NAH | H6 | 119.8° | 118.6° |
| CAG | CAF | NAH | H7 | 119.8° | 118.8° |
| CAG | CAF | H6 | H7 | 120.6° | 122.7° |
| CAF | CAG | H8 | H9 | 122.8° | 123.0° |
| CAF | CAG | NAI | H13 | 150.2° | 180.0° |
| CAA | CAC | CAE | CAK | 1.5° | 0.5° |
| CAA | CAC | CAE | H3 | 180.0° | 179.9° |
| CAC | CAA | CAB | H2 | 179.4° | 179.9° |
| CAA | CAC | CAE | H5 | 178.6° | 180.0° |
| CAK | CAJ | NAH | CAF | 161.9° | 180.0° |
| CAJ | CAK | CAE | CAC | 178.0° | 179.8° |
| CAJ | CAK | CAD | H4 | 2.4° | 0.0° |
| CAJ | CAK | CAE | H5 | 2.0° | 0.3° |
| CAK | CAJ | NAI | H13 | 3.9° | 0.1° |
| CAE | CAK | CAJ | NAH | 42.2° | 179.8° |
| CAK | CAE | CAC | H5 | 180.0° | 179.5° |
| CAK | CAE | CAC | H3 | 178.5° | 179.4° |
| CAE | CAK | CAD | H4 | 178.5° | 179.7° |
| CAJ | NAH | CAF | H6 | 113.1° | 118.6° |
| CAJ | NAH | CAF | H7 | 126.4° | 118.7° |
| NAH | CAJ | NAI | H13 | 141.1° | 180.0° |
| NAH | CAF | H6 | H7 | 120.6° | 122.7° |
| NAH | CAF | CAG | H8 | 101.3° | 118.4° |
| NAH | CAF | CAG | H9 | 136.8° | 118.6° |
| CAE | CAC | CAA | H1 | 179.1° | 180.0° |
| H1 | CAA | CAB | H2 | 0.6° | 0.3° |
| H1 | CAA | CAC | H3 | 0.9° | 0.1° |
| H2 | CAB | CAD | H4 | 0.9° | 0.0° |
| H3 | CAC | CAE | H5 | 1.4° | 0.1° |
| H6 | CAF | CAG | H8 | 18.5° | 123.0° |
| H6 | CAF | CAG | H9 | 103.4° | 0.0° |
| H7 | CAF | CAG | H8 | 138.9° | 0.3° |
| H7 | CAF | CAG | H9 | 16.9° | 122.7° |
| H8 | CAG | NAI | H13 | 90.8° | 61.5° |
| H9 | CAG | NAI | H13 | 31.1° | 61.5° |
