1DJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAC | trip | 1.17Å | 1.24Å | |
| CAC | CAJ | sing | 1.47Å | 1.47Å | |
| CAG | CAE | doub | 1.38Å | 1.42Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAI | sing | 1.51Å | 1.45Å | |
| CAJ | OAB | sing | 1.43Å | 1.45Å | |
| CAI | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| OAB | H7 | sing | 0.97Å | 0.95Å | |
| CAA | H8 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAC | CAJ | 176.1° | 180.0° |
| CAC | CAA | H8 | 180.0° | 179.9° |
| CAC | CAJ | CAI | 111.6° | 109.5° |
| CAC | CAJ | OAB | 109.3° | 109.5° |
| CAC | CAJ | H6 | 108.7° | 109.5° |
| CAE | CAG | CAI | 120.3° | 120.0° |
| CAG | CAE | CAD | 121.5° | 120.0° |
| CAE | CAG | H1 | 119.8° | 120.0° |
| CAG | CAE | H2 | 119.2° | 120.0° |
| CAG | CAI | CAJ | 119.8° | 120.0° |
| CAG | CAI | CAH | 117.9° | 120.0° |
| CAI | CAG | H1 | 119.8° | 120.0° |
| CAE | CAD | CAF | 117.7° | 120.0° |
| CAD | CAE | H2 | 119.3° | 120.0° |
| CAE | CAD | H3 | 121.1° | 120.0° |
| CAI | CAJ | OAB | 108.9° | 109.5° |
| CAJ | CAI | CAH | 122.2° | 120.0° |
| CAI | CAJ | H6 | 109.1° | 109.5° |
| OAB | CAJ | H6 | 109.1° | 109.5° |
| CAJ | OAB | H7 | 109.5° | 114.0° |
| CAI | CAH | CAF | 120.7° | 120.0° |
| CAI | CAH | H5 | 119.6° | 120.0° |
| CAD | CAF | CAH | 121.7° | 120.0° |
| CAF | CAD | H3 | 121.1° | 120.0° |
| CAD | CAF | H4 | 119.1° | 120.0° |
| CAH | CAF | H4 | 119.2° | 120.0° |
| CAF | CAH | H5 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAC | CAJ | CAI | 40.3° | 172.2° |
| CAA | CAC | CAJ | OAB | 80.3° | 52.2° |
| CAA | CAC | CAJ | H6 | 160.7° | 67.7° |
| CAC | CAJ | CAI | CAG | 89.7° | 100.0° |
| CAC | CAJ | CAI | OAB | 120.7° | 120.0° |
| CAC | CAJ | CAI | H6 | 120.2° | 120.0° |
| CAC | CAJ | OAB | H6 | 118.7° | 120.0° |
| CAC | CAJ | CAI | CAH | 90.7° | 80.0° |
| CAC | CAJ | OAB | H7 | 180.0° | 60.0° |
| CAJ | CAC | CAA | H8 | 96.4° | 159.9° |
| CAE | CAG | CAI | H1 | 180.0° | 179.7° |
| CAG | CAE | CAD | H2 | 180.0° | 180.0° |
| CAE | CAG | CAI | CAJ | 179.4° | 180.0° |
| CAE | CAG | CAI | CAH | 0.9° | 0.0° |
| CAG | CAE | CAD | CAF | 3.0° | 0.0° |
| CAG | CAE | CAD | H3 | 177.0° | 179.9° |
| CAI | CAG | CAE | CAD | 1.3° | 0.0° |
| CAG | CAI | CAJ | CAH | 179.7° | 180.0° |
| CAG | CAI | CAJ | OAB | 149.6° | 140.0° |
| CAG | CAI | CAH | CAF | 1.3° | 0.0° |
| CAI | CAG | CAE | H2 | 178.8° | 180.0° |
| CAG | CAI | CAH | H5 | 178.7° | 180.0° |
| CAG | CAI | CAJ | H6 | 30.6° | 20.0° |
| CAE | CAD | CAF | H3 | 180.0° | 179.9° |
| CAE | CAD | CAF | CAH | 2.7° | 0.0° |
| CAD | CAE | CAG | H1 | 178.8° | 179.7° |
| CAE | CAD | CAF | H4 | 177.3° | 180.0° |
| CAI | CAJ | OAB | H6 | 119.1° | 120.0° |
| CAJ | CAI | CAH | CAF | 179.0° | 180.0° |
| CAJ | CAI | CAG | H1 | 0.6° | 0.3° |
| CAJ | CAI | CAH | H5 | 1.0° | 0.0° |
| CAI | CAJ | OAB | H7 | 57.8° | 60.0° |
| OAB | CAJ | CAI | CAH | 30.1° | 40.0° |
| CAI | CAH | CAF | CAD | 0.6° | 0.0° |
| CAI | CAH | CAF | H5 | 180.0° | 180.0° |
| CAH | CAI | CAG | H1 | 179.0° | 179.7° |
| CAI | CAH | CAF | H4 | 179.4° | 180.0° |
| CAH | CAI | CAJ | H6 | 149.1° | 160.0° |
| CAD | CAF | CAH | H4 | 180.0° | 180.0° |
| CAF | CAD | CAE | H2 | 177.0° | 180.0° |
| CAD | CAF | CAH | H5 | 179.4° | 180.0° |
| CAH | CAF | CAD | H3 | 177.3° | 179.9° |
| H1 | CAG | CAE | H2 | 1.2° | 0.3° |
| H2 | CAE | CAD | H3 | 3.0° | 0.0° |
| H3 | CAD | CAF | H4 | 2.7° | 0.0° |
| H4 | CAF | CAH | H5 | 0.6° | 0.1° |
| H6 | CAJ | OAB | H7 | 61.3° | 180.0° |
