IEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | SAD | doub | 1.42Å | 1.43Å | |
| SAD | OAE | doub | 1.42Å | 1.43Å | |
| SAD | NAC | sing | 1.66Å | 1.63Å | |
| SAD | CAG | sing | 1.76Å | 1.67Å | |
| CAG | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAF | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | C | sing | 1.51Å | 1.49Å | |
| CAH | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAK | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.38Å | 1.38Å | Aromatic |
| NAC | HAC1 | sing | 0.97Å | 1.00Å | |
| NAC | HAC2 | sing | 0.97Å | 1.00Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | SAD | OAE | 117.3° | 123.2° |
| OAB | SAD | NAC | 107.7° | 106.4° |
| OAB | SAD | CAG | 109.6° | 106.4° |
| OAE | SAD | NAC | 107.9° | 106.4° |
| OAE | SAD | CAG | 110.1° | 106.4° |
| NAC | SAD | CAG | 103.3° | 107.2° |
| SAD | NAC | HAC1 | 109.5° | 119.9° |
| SAD | NAC | HAC2 | 109.5° | 120.0° |
| SAD | CAG | CAF | 125.5° | 120.0° |
| SAD | CAG | CAH | 117.8° | 120.0° |
| CAF | CAG | CAH | 116.7° | 120.0° |
| CAG | CAF | CAI | 121.1° | 120.0° |
| CAG | CAF | C | 122.8° | 120.0° |
| CAG | CAH | CAK | 122.4° | 120.0° |
| CAG | CAH | HAH | 118.8° | 120.0° |
| CAI | CAF | C | 116.1° | 120.0° |
| CAF | CAI | CAJ | 120.5° | 120.0° |
| CAF | CAI | HAI | 119.8° | 120.0° |
| CAF | C | HC1 | 109.5° | 109.5° |
| CAF | C | HC2 | 109.4° | 109.4° |
| CAF | C | HC3 | 109.5° | 109.4° |
| CAH | CAK | CAJ | 119.6° | 119.9° |
| CAK | CAH | HAH | 118.8° | 119.9° |
| CAH | CAK | HAK | 120.2° | 120.0° |
| CAK | CAJ | CAI | 119.7° | 120.1° |
| CAJ | CAK | HAK | 120.2° | 120.1° |
| CAK | CAJ | HAJ | 120.2° | 120.0° |
| CAJ | CAI | HAI | 119.8° | 120.0° |
| CAI | CAJ | HAJ | 120.1° | 120.0° |
| HAC1 | NAC | HAC2 | 109.5° | 120.1° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | SAD | OAE | NAC | 121.8° | 123.0° |
| OAB | SAD | OAE | CAG | 126.2° | 123.0° |
| OAB | SAD | NAC | CAG | 115.9° | 113.5° |
| OAB | SAD | CAG | CAF | 178.7° | 178.6° |
| OAB | SAD | CAG | CAH | 1.2° | 1.2° |
| OAB | SAD | NAC | HAC1 | 180.0° | 6.5° |
| OAB | SAD | NAC | HAC2 | 60.0° | 173.5° |
| OAE | SAD | NAC | CAG | 116.6° | 113.5° |
| OAE | SAD | CAG | CAF | 50.9° | 48.5° |
| OAE | SAD | CAG | CAH | 129.3° | 131.7° |
| OAE | SAD | NAC | HAC1 | 52.4° | 126.5° |
| OAE | SAD | NAC | HAC2 | 67.6° | 53.5° |
| NAC | SAD | CAG | CAF | 64.2° | 65.0° |
| NAC | SAD | CAG | CAH | 115.7° | 114.8° |
| SAD | NAC | HAC1 | HAC2 | 120.0° | 179.9° |
| SAD | CAG | CAF | CAH | 179.9° | 179.8° |
| SAD | CAG | CAF | CAI | 179.9° | 180.0° |
| SAD | CAG | CAF | C | 0.2° | 0.1° |
| SAD | CAG | CAH | CAK | 179.8° | 180.0° |
| CAG | SAD | NAC | HAC1 | 64.1° | 120.0° |
| CAG | SAD | NAC | HAC2 | 175.9° | 60.0° |
| SAD | CAG | CAH | HAH | 0.2° | 0.0° |
| CAG | CAF | CAI | C | 179.9° | 179.9° |
| CAF | CAG | CAH | CAK | 0.1° | 0.2° |
| CAG | CAF | CAI | CAJ | 0.0° | 0.0° |
| CAF | CAG | CAH | HAH | 179.9° | 179.8° |
| CAG | CAF | CAI | HAI | 180.0° | 179.9° |
| CAG | CAF | C | HC1 | 90.0° | 90.0° |
| CAG | CAF | C | HC2 | 149.9° | 150.0° |
| CAG | CAF | C | HC3 | 30.0° | 30.0° |
| CAH | CAG | CAF | CAI | 0.0° | 0.2° |
| CAH | CAG | CAF | C | 179.9° | 179.7° |
| CAG | CAH | CAK | HAH | 180.0° | 180.0° |
| CAG | CAH | CAK | CAJ | 0.0° | 0.0° |
| CAG | CAH | CAK | HAK | 179.9° | 180.0° |
| CAF | CAI | CAJ | CAK | 0.0° | 0.3° |
| CAF | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAI | CAF | C | HC1 | 90.0° | 90.0° |
| CAI | CAF | C | HC2 | 30.0° | 30.0° |
| CAI | CAF | C | HC3 | 149.9° | 150.0° |
| CAF | CAI | CAJ | HAJ | 180.0° | 180.0° |
| C | CAF | CAI | CAJ | 179.9° | 180.0° |
| C | CAF | CAI | HAI | 0.1° | 0.0° |
| CAF | C | HC1 | HC2 | 120.0° | 120.0° |
| CAF | C | HC1 | HC3 | 120.0° | 120.0° |
| CAF | C | HC2 | HC3 | 120.0° | 120.0° |
| CAH | CAK | CAJ | HAK | 180.0° | 180.0° |
| CAH | CAK | CAJ | CAI | 0.0° | 0.3° |
| CAH | CAK | CAJ | HAJ | 180.0° | 180.0° |
| CAK | CAJ | CAI | HAJ | 180.0° | 179.6° |
| CAJ | CAK | CAH | HAH | 179.9° | 180.0° |
| CAK | CAJ | CAI | HAI | 180.0° | 179.7° |
| CAI | CAJ | CAK | HAK | 180.0° | 179.7° |
| HAH | CAH | CAK | HAK | 0.1° | 0.0° |
| HAI | CAI | CAJ | HAJ | 0.0° | 0.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.1° |
| HAK | CAK | CAJ | HAJ | 0.0° | 0.0° |
