AX6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | SAM | sing | 1.76Å | 1.80Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | NAB | sing | 1.39Å | 1.32Å | |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| CAA | OAL | sing | 1.43Å | 1.44Å | |
| OAL | CAP | sing | 1.36Å | 1.37Å | |
| CAP | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CAP | CAF | sing | 1.39Å | 1.40Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | CAI | sing | 1.51Å | 1.55Å | |
| CAI | SAM | sing | 1.81Å | 1.85Å | |
| C2 | NAC | sing | 1.38Å | 1.34Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAA | sing | 0.97Å | 1.00Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAD | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 118.4° | 119.1° |
| C5 | C4 | SAM | 123.7° | 120.4° |
| C4 | C5 | C6 | 118.5° | 118.4° |
| C4 | C5 | H5 | 120.7° | 120.8° |
| N3 | C4 | SAM | 117.9° | 120.5° |
| C4 | N3 | C2 | 122.3° | 120.8° |
| C4 | SAM | CAI | 99.3° | 100.0° |
| C5 | C6 | N1 | 120.2° | 119.1° |
| C5 | C6 | NAB | 120.5° | 120.5° |
| C6 | C5 | H5 | 120.8° | 120.8° |
| N1 | C6 | NAB | 119.3° | 120.4° |
| C6 | N1 | C2 | 120.2° | 120.8° |
| C6 | NAB | HNAB | 109.5° | 120.0° |
| C6 | NAB | HNAD | 109.5° | 120.1° |
| N1 | C2 | N3 | 120.4° | 121.7° |
| N1 | C2 | NAC | 121.6° | 119.1° |
| N3 | C2 | NAC | 118.0° | 119.2° |
| CAA | OAL | CAP | 112.7° | 117.0° |
| OAL | CAA | HAA | 109.5° | 109.5° |
| OAL | CAA | HAAA | 109.4° | 109.5° |
| OAL | CAA | HAAB | 109.4° | 109.5° |
| OAL | CAP | CAG | 121.0° | 120.0° |
| OAL | CAP | CAF | 119.1° | 120.1° |
| CAG | CAP | CAF | 119.9° | 119.9° |
| CAP | CAG | CAE | 120.0° | 120.0° |
| CAP | CAG | HAG | 120.0° | 120.1° |
| CAP | CAF | CAD | 119.4° | 119.9° |
| CAP | CAF | HAF | 120.3° | 120.0° |
| CAG | CAE | CAO | 120.5° | 120.0° |
| CAE | CAG | HAG | 120.0° | 120.0° |
| CAG | CAE | HAE | 119.8° | 120.0° |
| CAE | CAO | CAD | 119.0° | 120.1° |
| CAE | CAO | CAI | 119.5° | 119.9° |
| CAO | CAE | HAE | 119.7° | 120.0° |
| CAF | CAD | CAO | 121.2° | 120.1° |
| CAD | CAF | HAF | 120.3° | 120.1° |
| CAF | CAD | HAD | 119.4° | 120.0° |
| CAD | CAO | CAI | 121.5° | 120.0° |
| CAO | CAD | HAD | 119.4° | 119.9° |
| CAO | CAI | SAM | 116.7° | 109.5° |
| CAO | CAI | HAI | 107.1° | 109.4° |
| CAO | CAI | HAIA | 105.5° | 109.5° |
| SAM | CAI | HAI | 107.1° | 109.5° |
| SAM | CAI | HAIA | 105.5° | 109.5° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.5° | 119.9° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAI | CAI | HAIA | 115.3° | 109.4° |
| HNAC | NAC | HNAA | 109.5° | 120.1° |
| HNAB | NAB | HNAD | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | SAM | 179.2° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.2° | 0.0° |
| C4 | C5 | C6 | NAB | 179.6° | 180.0° |
| C5 | C4 | N3 | C2 | 0.5° | 0.0° |
| C5 | C4 | SAM | CAI | 30.2° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | N3 | C2 | N1 | 0.5° | 0.0° |
| N3 | C4 | SAM | CAI | 150.7° | 0.3° |
| C4 | N3 | C2 | NAC | 180.0° | 180.0° |
| N3 | C4 | C5 | H5 | 179.8° | 180.0° |
| SAM | C4 | C5 | C6 | 179.4° | 179.7° |
| SAM | C4 | N3 | C2 | 179.7° | 179.7° |
| C4 | SAM | CAI | CAO | 78.7° | 180.0° |
| SAM | C4 | C5 | H5 | 0.7° | 0.3° |
| C4 | SAM | CAI | HAI | 161.4° | 60.0° |
| C4 | SAM | CAI | HAIA | 38.0° | 60.0° |
| C5 | C6 | N1 | NAB | 179.5° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| C5 | C6 | NAB | HNAB | 73.1° | 0.0° |
| C5 | C6 | NAB | HNAD | 46.8° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | NAC | 179.6° | 179.9° |
| N1 | C6 | C5 | H5 | 179.8° | 180.0° |
| N1 | C6 | NAB | HNAB | 106.3° | 180.0° |
| N1 | C6 | NAB | HNAD | 133.7° | 0.0° |
| NAB | C6 | N1 | C2 | 179.7° | 180.0° |
| NAB | C6 | C5 | H5 | 0.4° | 0.0° |
| C6 | NAB | HNAB | HNAD | 120.0° | 180.0° |
| N1 | C2 | N3 | NAC | 179.5° | 180.0° |
| N1 | C2 | NAC | HNAC | 69.0° | 0.0° |
| N1 | C2 | NAC | HNAA | 171.0° | 180.0° |
| N3 | C2 | NAC | HNAC | 110.5° | 180.0° |
| N3 | C2 | NAC | HNAA | 9.6° | 0.1° |
| CAA | OAL | CAP | CAG | 73.4° | 180.0° |
| CAA | OAL | CAP | CAF | 107.7° | 0.3° |
| OAL | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAL | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAL | CAA | HAAA | HAAB | 120.0° | 120.0° |
| OAL | CAP | CAG | CAF | 178.9° | 179.7° |
| OAL | CAP | CAG | CAE | 179.2° | 180.0° |
| OAL | CAP | CAF | CAD | 179.8° | 180.0° |
| CAP | OAL | CAA | HAA | 169.1° | 60.0° |
| CAP | OAL | CAA | HAAA | 49.1° | 60.0° |
| CAP | OAL | CAA | HAAB | 70.9° | 180.0° |
| OAL | CAP | CAG | HAG | 0.8° | 0.1° |
| OAL | CAP | CAF | HAF | 0.2° | 0.0° |
| CAP | CAG | CAE | HAG | 180.0° | 179.9° |
| CAP | CAG | CAE | CAO | 0.4° | 0.0° |
| CAG | CAP | CAF | CAD | 0.9° | 0.3° |
| CAP | CAG | CAE | HAE | 179.6° | 179.9° |
| CAG | CAP | CAF | HAF | 179.1° | 179.7° |
| CAF | CAP | CAG | CAE | 0.3° | 0.3° |
| CAP | CAF | CAD | HAF | 180.0° | 180.0° |
| CAP | CAF | CAD | CAO | 0.7° | 0.0° |
| CAF | CAP | CAG | HAG | 179.7° | 179.8° |
| CAP | CAF | CAD | HAD | 179.2° | 180.0° |
| CAG | CAE | CAO | HAE | 180.0° | 180.0° |
| CAG | CAE | CAO | CAD | 0.5° | 0.2° |
| CAG | CAE | CAO | CAI | 179.6° | 180.0° |
| CAE | CAO | CAD | CAF | 0.1° | 0.3° |
| CAE | CAO | CAD | CAI | 179.1° | 179.8° |
| CAE | CAO | CAI | SAM | 152.0° | 90.0° |
| CAO | CAE | CAG | HAG | 179.6° | 180.0° |
| CAE | CAO | CAD | HAD | 179.9° | 179.7° |
| CAE | CAO | CAI | HAI | 88.1° | 150.0° |
| CAE | CAO | CAI | HAIA | 35.3° | 30.0° |
| CAF | CAD | CAO | HAD | 180.0° | 180.0° |
| CAF | CAD | CAO | CAI | 179.0° | 180.0° |
| CAD | CAO | CAI | SAM | 28.9° | 89.8° |
| CAD | CAO | CAE | HAE | 179.5° | 179.8° |
| CAO | CAD | CAF | HAF | 179.2° | 179.9° |
| CAD | CAO | CAI | HAI | 91.1° | 30.2° |
| CAD | CAO | CAI | HAIA | 145.6° | 150.2° |
| CAO | CAI | SAM | HAI | 120.0° | 120.0° |
| CAO | CAI | SAM | HAIA | 116.7° | 120.1° |
| CAI | CAO | CAE | HAE | 0.4° | 0.0° |
| CAI | CAO | CAD | HAD | 1.0° | 0.0° |
| CAO | CAI | HAI | HAIA | 117.0° | 120.0° |
| SAM | CAI | HAI | HAIA | 117.1° | 120.0° |
| C2 | NAC | HNAC | HNAA | 120.0° | 179.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAG | CAG | CAE | HAE | 0.4° | 0.0° |
| HAF | CAF | CAD | HAD | 0.8° | 0.1° |
