MR3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | NAF | sing | 1.45Å | 1.48Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| NAF | CAD | sing | 1.37Å | 1.33Å | Aromatic |
| NAF | CAE | sing | 1.37Å | 1.33Å | Aromatic |
| CAD | CAB | doub | 1.38Å | 1.33Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAB | CAC | sing | 1.42Å | 1.33Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | CAE | doub | 1.38Å | 1.33Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAF | CAA | HAA1 | 109.5° | 108.0° |
| NAF | CAA | HAA2 | 109.5° | 109.4° |
| NAF | CAA | HAA3 | 109.5° | 109.3° |
| CAA | NAF | CAD | 124.9° | 125.2° |
| CAA | NAF | CAE | 125.0° | 125.2° |
| HAA1 | CAA | HAA2 | 109.5° | 110.4° |
| HAA1 | CAA | HAA3 | 109.4° | 110.6° |
| HAA2 | CAA | HAA3 | 109.5° | 109.1° |
| CAD | NAF | CAE | 110.2° | 109.6° |
| NAF | CAD | CAB | 106.6° | 107.8° |
| NAF | CAD | HAD | 126.7° | 121.2° |
| NAF | CAE | CAC | 106.3° | 107.8° |
| NAF | CAE | HAE | 126.8° | 121.1° |
| CAB | CAD | HAD | 126.7° | 131.0° |
| CAD | CAB | CAC | 108.4° | 107.4° |
| CAD | CAB | HAB | 125.8° | 125.6° |
| CAC | CAB | HAB | 125.8° | 127.0° |
| CAB | CAC | CAE | 108.6° | 107.4° |
| CAB | CAC | HAC | 125.7° | 127.0° |
| CAE | CAC | HAC | 125.7° | 125.6° |
| CAC | CAE | HAE | 126.9° | 131.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAF | CAA | HAA1 | HAA2 | 120.0° | 119.6° |
| NAF | CAA | HAA1 | HAA3 | 120.0° | 119.5° |
| NAF | CAA | HAA2 | HAA3 | 120.0° | 119.5° |
| CAA | NAF | CAD | CAE | 179.7° | 179.9° |
| CAA | NAF | CAD | CAB | 179.8° | 180.0° |
| CAA | NAF | CAD | HAD | 0.2° | 0.0° |
| CAA | NAF | CAE | CAC | 179.5° | 180.0° |
| CAA | NAF | CAE | HAE | 0.5° | 0.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 121.7° |
| HAA1 | CAA | NAF | CAD | 121.1° | 3.7° |
| HAA1 | CAA | NAF | CAE | 59.3° | 176.2° |
| HAA2 | CAA | NAF | CAD | 118.9° | 116.5° |
| HAA2 | CAA | NAF | CAE | 60.7° | 63.6° |
| HAA3 | CAA | NAF | CAD | 1.1° | 124.1° |
| HAA3 | CAA | NAF | CAE | 179.3° | 55.9° |
| NAF | CAD | CAB | HAD | 180.0° | 180.0° |
| NAF | CAD | CAB | CAC | 0.4° | 0.0° |
| NAF | CAD | CAB | HAB | 179.6° | 180.0° |
| CAD | NAF | CAE | CAC | 0.2° | 0.1° |
| CAD | NAF | CAE | HAE | 179.8° | 180.0° |
| CAE | NAF | CAD | CAB | 0.1° | 0.1° |
| CAE | NAF | CAD | HAD | 179.9° | 180.0° |
| NAF | CAE | CAC | CAB | 0.4° | 0.0° |
| NAF | CAE | CAC | HAE | 180.0° | 180.0° |
| NAF | CAE | CAC | HAC | 179.6° | 180.0° |
| CAD | CAB | CAC | HAB | 180.0° | 179.9° |
| CAD | CAB | CAC | CAE | 0.5° | 0.0° |
| CAD | CAB | CAC | HAC | 179.5° | 179.9° |
| HAD | CAD | CAB | CAC | 179.7° | 180.0° |
| HAD | CAD | CAB | HAB | 0.4° | 0.1° |
| CAB | CAC | CAE | HAC | 180.0° | 180.0° |
| CAB | CAC | CAE | HAE | 179.6° | 180.0° |
| HAB | CAB | CAC | CAE | 179.5° | 179.9° |
| HAB | CAB | CAC | HAC | 0.5° | 0.0° |
| HAC | CAC | CAE | HAE | 0.4° | 0.0° |
