AX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | SAL | sing | 1.76Å | 1.79Å | |
| C5 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | NAA | sing | 1.39Å | 1.32Å | |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAI | sing | 1.51Å | 1.54Å | |
| CAI | SAL | sing | 1.81Å | 1.78Å | |
| C2 | NAB | sing | 1.38Å | 1.32Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAC | sing | 0.97Å | 1.00Å | |
| NAA | HNAD | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 123.3° | 119.1° |
| C5 | C4 | SAL | 118.8° | 120.5° |
| C4 | C5 | C6 | 112.9° | 118.5° |
| C4 | C5 | H5 | 123.5° | 120.7° |
| N3 | C4 | SAL | 117.9° | 120.4° |
| C4 | N3 | C2 | 121.7° | 120.8° |
| C4 | SAL | CAI | 99.4° | 100.0° |
| C5 | C6 | N1 | 122.2° | 119.1° |
| C5 | C6 | NAA | 119.9° | 120.4° |
| C6 | C5 | H5 | 123.6° | 120.8° |
| N1 | C6 | NAA | 117.8° | 120.5° |
| C6 | N1 | C2 | 120.5° | 120.9° |
| C6 | NAA | HNAC | 109.5° | 120.0° |
| C6 | NAA | HNAD | 109.5° | 120.0° |
| N1 | C2 | N3 | 119.5° | 121.7° |
| N1 | C2 | NAB | 122.8° | 119.1° |
| N3 | C2 | NAB | 117.7° | 119.2° |
| CAD | CAF | CAN | 122.0° | 120.0° |
| CAF | CAD | CAC | 120.3° | 120.0° |
| CAD | CAF | HAF | 119.0° | 120.0° |
| CAF | CAD | HAD | 119.9° | 120.0° |
| CAF | CAN | CAG | 118.3° | 120.0° |
| CAF | CAN | CAI | 119.5° | 120.0° |
| CAN | CAF | HAF | 119.0° | 120.0° |
| CAD | CAC | CAE | 118.0° | 120.0° |
| CAC | CAD | HAD | 119.9° | 120.0° |
| CAD | CAC | HAC | 121.0° | 120.0° |
| CAC | CAE | CAG | 121.7° | 120.0° |
| CAE | CAC | HAC | 121.0° | 120.0° |
| CAC | CAE | HAE | 119.1° | 120.0° |
| CAE | CAG | CAN | 119.7° | 120.0° |
| CAG | CAE | HAE | 119.1° | 120.0° |
| CAE | CAG | HAG | 120.2° | 120.0° |
| CAG | CAN | CAI | 122.2° | 120.0° |
| CAN | CAG | HAG | 120.2° | 120.0° |
| CAN | CAI | SAL | 122.0° | 109.5° |
| CAN | CAI | HAI | 105.5° | 109.5° |
| CAN | CAI | HAIA | 102.6° | 109.5° |
| SAL | CAI | HAI | 105.5° | 109.5° |
| SAL | CAI | HAIA | 102.6° | 109.5° |
| C2 | NAB | HNAB | 109.5° | 120.0° |
| C2 | NAB | HNAA | 109.5° | 120.0° |
| HAI | CAI | HAIA | 119.9° | 109.5° |
| HNAB | NAB | HNAA | 109.5° | 120.0° |
| HNAC | NAA | HNAD | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | SAL | 177.8° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 1.5° | 0.0° |
| C4 | C5 | C6 | NAA | 179.8° | 180.0° |
| C5 | C4 | N3 | C2 | 0.6° | 0.1° |
| C5 | C4 | SAL | CAI | 24.1° | 180.0° |
| N3 | C4 | C5 | C6 | 1.4° | 0.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.1° |
| N3 | C4 | SAL | CAI | 158.0° | 0.2° |
| C4 | N3 | C2 | NAB | 179.2° | 180.0° |
| N3 | C4 | C5 | H5 | 178.6° | 179.9° |
| SAL | C4 | C5 | C6 | 179.2° | 179.7° |
| SAL | C4 | N3 | C2 | 178.4° | 179.7° |
| C4 | SAL | CAI | CAN | 89.1° | 180.0° |
| SAL | C4 | C5 | H5 | 0.8° | 0.3° |
| C4 | SAL | CAI | HAI | 150.8° | 60.0° |
| C4 | SAL | CAI | HAIA | 24.6° | 60.0° |
| C5 | C6 | N1 | NAA | 178.4° | 180.0° |
| C5 | C6 | N1 | C2 | 0.7° | 0.0° |
| C5 | C6 | NAA | HNAC | 69.2° | 0.1° |
| C5 | C6 | NAA | HNAD | 50.8° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.1° |
| C6 | N1 | C2 | NAB | 179.3° | 180.0° |
| N1 | C6 | C5 | H5 | 178.5° | 180.0° |
| N1 | C6 | NAA | HNAC | 112.4° | 180.0° |
| N1 | C6 | NAA | HNAD | 127.6° | 0.1° |
| NAA | C6 | N1 | C2 | 179.1° | 180.0° |
| NAA | C6 | C5 | H5 | 0.2° | 0.0° |
| C6 | NAA | HNAC | HNAD | 120.0° | 179.9° |
| N1 | C2 | N3 | NAB | 179.6° | 179.9° |
| N1 | C2 | NAB | HNAB | 61.5° | 0.0° |
| N1 | C2 | NAB | HNAA | 178.5° | 180.0° |
| N3 | C2 | NAB | HNAB | 118.0° | 179.9° |
| N3 | C2 | NAB | HNAA | 2.0° | 0.1° |
| CAD | CAF | CAN | HAF | 180.0° | 179.8° |
| CAF | CAD | CAC | HAD | 180.0° | 180.0° |
| CAF | CAD | CAC | CAE | 1.1° | 0.0° |
| CAD | CAF | CAN | CAG | 0.6° | 0.0° |
| CAD | CAF | CAN | CAI | 179.7° | 180.0° |
| CAF | CAD | CAC | HAC | 178.9° | 180.0° |
| CAN | CAF | CAD | CAC | 0.3° | 0.0° |
| CAF | CAN | CAG | CAE | 0.7° | 0.0° |
| CAF | CAN | CAG | CAI | 179.0° | 179.9° |
| CAF | CAN | CAI | SAL | 156.7° | 90.0° |
| CAN | CAF | CAD | HAD | 179.7° | 179.9° |
| CAF | CAN | CAG | HAG | 179.4° | 180.0° |
| CAF | CAN | CAI | HAI | 83.2° | 150.0° |
| CAF | CAN | CAI | HAIA | 43.0° | 30.0° |
| CAD | CAC | CAE | HAC | 180.0° | 180.0° |
| CAD | CAC | CAE | CAG | 1.1° | 0.0° |
| CAC | CAD | CAF | HAF | 179.8° | 179.7° |
| CAD | CAC | CAE | HAE | 178.9° | 179.9° |
| CAC | CAE | CAG | HAE | 180.0° | 179.9° |
| CAC | CAE | CAG | CAN | 0.2° | 0.0° |
| CAE | CAC | CAD | HAD | 178.9° | 180.0° |
| CAC | CAE | CAG | HAG | 179.8° | 179.9° |
| CAE | CAG | CAN | HAG | 180.0° | 180.0° |
| CAE | CAG | CAN | CAI | 179.7° | 179.9° |
| CAG | CAE | CAC | HAC | 178.9° | 179.9° |
| CAG | CAN | CAI | SAL | 24.2° | 90.0° |
| CAG | CAN | CAF | HAF | 179.3° | 179.7° |
| CAN | CAG | CAE | HAE | 179.8° | 179.9° |
| CAG | CAN | CAI | HAI | 95.8° | 29.9° |
| CAG | CAN | CAI | HAIA | 138.0° | 149.9° |
| CAN | CAI | SAL | HAI | 120.0° | 120.0° |
| CAN | CAI | SAL | HAIA | 113.7° | 120.0° |
| CAI | CAN | CAF | HAF | 0.3° | 0.2° |
| CAI | CAN | CAG | HAG | 0.3° | 0.1° |
| CAN | CAI | HAI | HAIA | 114.8° | 120.0° |
| SAL | CAI | HAI | HAIA | 114.8° | 120.0° |
| C2 | NAB | HNAB | HNAA | 120.0° | 180.0° |
| HAF | CAF | CAD | HAD | 0.2° | 0.3° |
| HAD | CAD | CAC | HAC | 1.1° | 0.0° |
| HAC | CAC | CAE | HAE | 1.1° | 0.1° |
| HAE | CAE | CAG | HAG | 0.2° | 0.1° |
