JZ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLAA | CAF | sing | 1.74Å | 1.74Å | |
| CAB | NAD | sing | 1.35Å | 1.33Å | Aromatic |
| CAB | CAF | doub | 1.35Å | 1.32Å | Aromatic |
| CAC | NAE | doub | 1.31Å | 1.33Å | Aromatic |
| CAC | CAF | sing | 1.40Å | 1.31Å | Aromatic |
| NAD | NAE | sing | 1.40Å | 1.24Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| NAD | HNAD | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLAA | CAF | CAB | 124.7° | 126.0° |
| CLAA | CAF | CAC | 125.9° | 126.1° |
| NAD | CAB | CAF | 105.4° | 107.7° |
| CAB | NAD | NAE | 109.6° | 107.9° |
| NAD | CAB | HAB | 127.3° | 126.1° |
| CAB | NAD | HNAD | 125.2° | 126.1° |
| CAB | CAF | CAC | 109.4° | 107.9° |
| CAF | CAB | HAB | 127.3° | 126.2° |
| NAE | CAC | CAF | 105.2° | 108.2° |
| CAC | NAE | NAD | 110.4° | 108.2° |
| NAE | CAC | HAC | 127.4° | 125.9° |
| CAF | CAC | HAC | 127.4° | 125.9° |
| NAE | NAD | HNAD | 125.2° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLAA | CAF | CAB | NAD | 179.3° | 180.0° |
| CLAA | CAF | CAB | CAC | 179.0° | 180.0° |
| CLAA | CAF | CAC | NAE | 179.1° | 180.0° |
| CLAA | CAF | CAB | HAB | 0.7° | 0.3° |
| CLAA | CAF | CAC | HAC | 0.9° | 0.0° |
| NAD | CAB | CAF | HAB | 180.0° | 179.7° |
| CAB | NAD | NAE | CAC | 0.4° | 0.0° |
| NAD | CAB | CAF | CAC | 0.4° | 0.0° |
| CAB | NAD | NAE | HNAD | 180.0° | 180.0° |
| CAB | CAF | CAC | NAE | 0.2° | 0.0° |
| CAF | CAB | NAD | NAE | 0.5° | 0.0° |
| CAB | CAF | CAC | HAC | 179.9° | 180.0° |
| CAF | CAB | NAD | HNAD | 179.5° | 180.0° |
| NAE | CAC | CAF | HAC | 180.0° | 180.0° |
| CAC | NAE | NAD | HNAD | 179.6° | 180.0° |
| CAF | CAC | NAE | NAD | 0.2° | 0.0° |
| CAC | CAF | CAB | HAB | 179.6° | 179.7° |
| NAE | NAD | CAB | HAB | 179.5° | 179.7° |
| NAD | NAE | CAC | HAC | 179.8° | 180.0° |
| HAB | CAB | NAD | HNAD | 0.5° | 0.3° |
