JZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAG | sing | 1.43Å | 1.46Å | |
| OAG | CAI | sing | 1.36Å | 1.37Å | |
| CAI | CAF | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | OAB | sing | 1.36Å | 1.36Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| 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 | |
| OAB | HOAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAG | CAI | 116.0° | 117.0° |
| OAG | CAA | HAA | 109.5° | 109.5° |
| OAG | CAA | HAAA | 109.5° | 109.5° |
| OAG | CAA | HAAB | 109.4° | 109.5° |
| OAG | CAI | CAF | 120.1° | 120.1° |
| OAG | CAI | CAH | 120.4° | 120.1° |
| CAF | CAI | CAH | 119.4° | 119.8° |
| CAI | CAF | CAD | 120.2° | 120.0° |
| CAI | CAF | HAF | 119.9° | 120.0° |
| CAI | CAH | CAE | 120.2° | 119.9° |
| CAI | CAH | OAB | 120.6° | 120.0° |
| CAF | CAD | CAC | 120.1° | 120.1° |
| CAD | CAF | HAF | 119.9° | 120.0° |
| CAF | CAD | HAD | 119.9° | 119.9° |
| CAD | CAC | CAE | 119.8° | 120.2° |
| CAC | CAD | HAD | 119.9° | 120.0° |
| CAD | CAC | HAC | 120.1° | 119.9° |
| CAC | CAE | CAH | 120.2° | 120.0° |
| CAE | CAC | HAC | 120.1° | 120.0° |
| CAC | CAE | HAE | 119.9° | 120.0° |
| CAE | CAH | OAB | 119.2° | 120.1° |
| CAH | CAE | HAE | 119.9° | 120.0° |
| CAH | OAB | HOAB | 109.5° | 114.0° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAG | CAI | CAF | 90.8° | 0.0° |
| CAA | OAG | CAI | CAH | 90.5° | 179.7° |
| OAG | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAG | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAG | CAA | HAAA | HAAB | 120.0° | 120.0° |
| OAG | CAI | CAF | CAH | 178.7° | 179.8° |
| OAG | CAI | CAF | CAD | 180.0° | 180.0° |
| OAG | CAI | CAH | CAE | 179.7° | 179.7° |
| OAG | CAI | CAH | OAB | 0.6° | 0.0° |
| CAI | OAG | CAA | HAA | 180.0° | 60.0° |
| CAI | OAG | CAA | HAAA | 60.0° | 60.0° |
| CAI | OAG | CAA | HAAB | 60.0° | 180.0° |
| OAG | CAI | CAF | HAF | 0.0° | 0.0° |
| CAI | CAF | CAD | HAF | 180.0° | 180.0° |
| CAI | CAF | CAD | CAC | 0.9° | 0.0° |
| CAF | CAI | CAH | CAE | 1.0° | 0.6° |
| CAF | CAI | CAH | OAB | 179.3° | 179.7° |
| CAI | CAF | CAD | HAD | 179.1° | 180.0° |
| CAH | CAI | CAF | CAD | 1.3° | 0.2° |
| CAI | CAH | CAE | CAC | 0.3° | 0.6° |
| CAI | CAH | CAE | OAB | 179.7° | 179.7° |
| CAH | CAI | CAF | HAF | 178.7° | 179.7° |
| CAI | CAH | CAE | HAE | 179.7° | 179.7° |
| CAI | CAH | OAB | HOAB | 180.0° | 90.0° |
| CAF | CAD | CAC | HAD | 180.0° | 180.0° |
| CAF | CAD | CAC | CAE | 0.2° | 0.0° |
| CAF | CAD | CAC | HAC | 179.8° | 179.9° |
| CAD | CAC | CAE | HAC | 180.0° | 179.9° |
| CAD | CAC | CAE | CAH | 0.1° | 0.3° |
| CAC | CAD | CAF | HAF | 179.1° | 180.0° |
| CAD | CAC | CAE | HAE | 179.9° | 180.0° |
| CAC | CAE | CAH | HAE | 180.0° | 179.7° |
| CAC | CAE | CAH | OAB | 180.0° | 179.7° |
| CAE | CAC | CAD | HAD | 179.8° | 180.0° |
| CAH | CAE | CAC | HAC | 179.9° | 179.8° |
| CAE | CAH | OAB | HOAB | 0.3° | 89.7° |
| OAB | CAH | CAE | HAE | 0.0° | 0.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAF | CAF | CAD | HAD | 0.9° | 0.0° |
| HAD | CAD | CAC | HAC | 0.2° | 0.1° |
| HAC | CAC | CAE | HAE | 0.1° | 0.1° |
