EJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| CAF | CAE | doub | 1.38Å | 1.38Å | Aromatic |
| CAF | CAA | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| CAE | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | CAA | sing | 1.36Å | 1.38Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| CAA | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| FAL | CAL | sing | 1.35Å | 1.35Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| CAD | CAG | sing | 1.48Å | 1.49Å | |
| CAD | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| CAL | CAG | doub | 1.40Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| FAK | CAK | sing | 1.35Å | 1.34Å | |
| CAG | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.38Å | Aromatic |
| CAK | CAJ | doub | 1.39Å | 1.38Å | Aromatic |
| CAH | FAH | sing | 1.35Å | 1.34Å | |
| CAH | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| CAJ | CAI | sing | 1.39Å | 1.37Å | Aromatic |
| CAJ | FAJ | sing | 1.35Å | 1.35Å | |
| CAI | FAI | sing | 1.35Å | 1.35Å | |
| O3 | H32 | sing | 0.97Å | 0.95Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H42 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | H63 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 110.5° | 109.5° |
| O3 | C3 | C4 | 110.7° | 109.6° |
| C3 | O3 | H32 | 109.5° | 114.0° |
| O3 | C3 | H31 | 109.4° | 109.5° |
| C2 | C3 | C4 | 110.0° | 109.1° |
| C3 | C2 | C1 | 109.0° | 109.1° |
| C3 | C2 | O2 | 110.3° | 109.5° |
| C3 | C2 | H21 | 108.7° | 109.6° |
| C2 | C3 | H31 | 108.1° | 109.5° |
| C3 | C4 | O4 | 110.0° | 109.6° |
| C3 | C4 | C5 | 109.9° | 109.2° |
| C3 | C4 | H41 | 108.8° | 109.5° |
| C4 | C3 | H31 | 108.1° | 109.7° |
| CAE | CAF | CAA | 119.7° | 120.1° |
| CAF | CAE | CAD | 121.2° | 119.9° |
| CAF | CAE | HAE | 119.4° | 120.1° |
| CAE | CAF | HAF | 120.1° | 120.0° |
| CAF | CAA | O1 | 117.6° | 119.9° |
| CAF | CAA | CAB | 120.0° | 120.1° |
| CAA | CAF | HAF | 120.1° | 119.9° |
| O4 | C4 | C5 | 109.2° | 109.5° |
| O4 | C4 | H41 | 110.2° | 109.5° |
| C4 | O4 | H42 | 109.5° | 114.0° |
| CAE | CAD | CAG | 121.2° | 120.1° |
| CAE | CAD | CAC | 118.0° | 119.8° |
| CAD | CAE | HAE | 119.4° | 120.0° |
| CAA | O1 | C1 | 118.9° | 117.0° |
| O1 | CAA | CAB | 122.4° | 120.0° |
| O1 | C1 | C2 | 106.5° | 109.5° |
| O1 | C1 | O5 | 110.4° | 109.5° |
| O1 | C1 | H1 | 110.5° | 109.5° |
| C1 | C2 | O2 | 110.0° | 109.5° |
| C2 | C1 | O5 | 109.9° | 109.4° |
| C2 | C1 | H1 | 109.0° | 109.4° |
| C1 | C2 | H21 | 108.7° | 109.6° |
| O2 | C2 | H21 | 110.1° | 109.5° |
| C2 | O2 | H22 | 109.5° | 114.0° |
| CAA | CAB | CAC | 119.7° | 120.1° |
| CAA | CAB | HAB | 120.1° | 119.9° |
| C4 | C5 | O5 | 110.0° | 109.4° |
| C4 | C5 | C6 | 113.2° | 109.5° |
| C5 | C4 | H41 | 108.7° | 109.5° |
| C4 | C5 | H5 | 108.5° | 109.5° |
| FAL | CAL | CAG | 119.6° | 120.1° |
| FAL | CAL | CAK | 118.0° | 120.1° |
| C1 | O5 | C5 | 114.2° | 114.1° |
| O5 | C1 | H1 | 110.4° | 109.5° |
| CAG | CAD | CAC | 120.8° | 120.0° |
| CAD | CAG | CAL | 122.1° | 120.1° |
| CAD | CAG | CAH | 121.5° | 120.1° |
| CAD | CAC | CAB | 121.3° | 119.9° |
| CAD | CAC | HAC | 119.3° | 120.0° |
| O5 | C5 | C6 | 106.8° | 109.5° |
| O5 | C5 | H5 | 109.7° | 109.4° |
| C5 | C6 | O6 | 111.8° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C5 | C6 | H61 | 108.9° | 109.4° |
| C5 | C6 | H62 | 108.9° | 109.5° |
| CAG | CAL | CAK | 122.4° | 119.9° |
| CAL | CAG | CAH | 116.3° | 119.8° |
| CAL | CAK | FAK | 120.3° | 120.0° |
| CAL | CAK | CAJ | 119.4° | 120.1° |
| FAK | CAK | CAJ | 120.3° | 120.0° |
| CAG | CAH | FAH | 119.6° | 120.1° |
| CAG | CAH | CAI | 122.2° | 119.9° |
| CAC | CAB | HAB | 120.2° | 120.0° |
| CAB | CAC | HAC | 119.4° | 120.1° |
| CAK | CAJ | CAI | 120.0° | 120.2° |
| CAK | CAJ | FAJ | 119.9° | 119.8° |
| FAH | CAH | CAI | 118.3° | 120.0° |
| CAH | CAI | CAJ | 119.7° | 120.1° |
| CAH | CAI | FAI | 119.8° | 119.9° |
| O6 | C6 | H61 | 108.8° | 109.5° |
| O6 | C6 | H62 | 108.9° | 109.5° |
| C6 | O6 | H63 | 109.5° | 113.9° |
| CAI | CAJ | FAJ | 120.1° | 119.9° |
| CAJ | CAI | FAI | 120.5° | 120.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | C4 | 122.5° | 119.9° |
| O3 | C3 | C2 | H31 | 119.7° | 120.1° |
| O3 | C3 | C4 | H31 | 119.8° | 120.2° |
| O3 | C3 | C4 | O4 | 62.0° | 63.2° |
| O3 | C3 | C2 | C1 | 179.1° | 176.8° |
| O3 | C3 | C2 | O2 | 58.2° | 57.0° |
| O3 | C3 | C4 | C5 | 177.7° | 176.8° |
| O3 | C3 | C4 | H41 | 58.8° | 56.9° |
| O3 | C3 | C2 | H21 | 62.6° | 63.2° |
| C2 | C3 | C4 | H31 | 117.8° | 119.9° |
| C2 | C3 | C4 | O4 | 175.6° | 176.9° |
| C3 | C2 | C1 | O1 | 61.6° | 62.4° |
| C3 | C2 | C1 | O2 | 121.1° | 119.8° |
| C3 | C2 | C1 | H21 | 118.4° | 120.0° |
| C3 | C2 | O2 | H21 | 119.9° | 120.2° |
| C2 | C3 | C4 | C5 | 55.3° | 57.0° |
| C3 | C2 | C1 | O5 | 58.0° | 57.6° |
| C2 | C3 | O3 | H32 | 180.0° | 60.0° |
| C2 | C3 | C4 | H41 | 63.6° | 62.9° |
| C3 | C2 | C1 | H1 | 179.1° | 177.6° |
| C3 | C2 | O2 | H22 | 180.0° | 179.7° |
| C3 | C4 | O4 | C5 | 120.7° | 119.7° |
| C3 | C4 | O4 | H41 | 119.9° | 120.1° |
| C4 | C3 | C2 | C1 | 56.6° | 57.0° |
| C4 | C3 | C2 | O2 | 64.4° | 62.9° |
| C3 | C4 | C5 | H41 | 119.0° | 119.9° |
| C3 | C4 | C5 | O5 | 54.7° | 57.6° |
| C3 | C4 | C5 | C6 | 174.0° | 177.6° |
| C4 | C3 | O3 | H32 | 57.9° | 179.5° |
| C3 | C4 | C5 | H5 | 65.2° | 62.4° |
| C3 | C4 | O4 | H42 | 180.0° | 60.3° |
| C4 | C3 | C2 | H21 | 174.9° | 177.0° |
| CAE | CAF | CAA | HAF | 180.0° | 180.0° |
| CAF | CAE | CAD | HAE | 180.0° | 179.9° |
| CAE | CAF | CAA | O1 | 178.5° | 179.7° |
| CAE | CAF | CAA | CAB | 0.3° | 0.0° |
| CAF | CAE | CAD | CAG | 179.6° | 179.9° |
| CAF | CAE | CAD | CAC | 0.0° | 0.0° |
| CAA | CAF | CAE | CAD | 0.1° | 0.1° |
| CAF | CAA | O1 | CAB | 178.8° | 179.7° |
| CAF | CAA | O1 | C1 | 167.7° | 0.3° |
| CAF | CAA | CAB | CAC | 0.4° | 0.0° |
| CAF | CAA | CAB | HAB | 179.6° | 180.0° |
| CAA | CAF | CAE | HAE | 179.9° | 180.0° |
| O4 | C4 | C5 | H41 | 120.2° | 120.1° |
| O4 | C4 | C5 | O5 | 175.5° | 177.6° |
| O4 | C4 | C5 | C6 | 65.3° | 62.4° |
| O4 | C4 | C5 | H5 | 55.5° | 57.6° |
| O4 | C4 | C3 | H31 | 57.7° | 57.0° |
| CAE | CAD | CAG | CAC | 179.6° | 180.0° |
| CAE | CAD | CAG | CAL | 58.0° | 114.7° |
| CAE | CAD | CAG | CAH | 125.5° | 64.9° |
| CAE | CAD | CAC | CAB | 0.1° | 0.0° |
| CAE | CAD | CAC | HAC | 179.9° | 180.0° |
| CAD | CAE | CAF | HAF | 179.9° | 180.0° |
| CAA | O1 | C1 | C2 | 168.2° | 170.0° |
| CAA | O1 | C1 | O5 | 48.9° | 70.0° |
| O1 | CAA | CAB | CAC | 178.3° | 179.7° |
| CAA | O1 | C1 | H1 | 73.6° | 50.0° |
| O1 | CAA | CAB | HAB | 1.7° | 0.3° |
| O1 | CAA | CAF | HAF | 1.5° | 0.3° |
| O1 | C1 | C2 | O5 | 119.6° | 120.0° |
| O1 | C1 | C2 | H1 | 119.3° | 120.0° |
| O1 | C1 | C2 | O2 | 177.3° | 177.8° |
| C1 | O1 | CAA | CAB | 11.0° | 180.0° |
| O1 | C1 | O5 | H1 | 122.5° | 120.1° |
| O1 | C1 | O5 | C5 | 56.6° | 58.8° |
| O1 | C1 | C2 | H21 | 56.8° | 57.6° |
| C1 | C2 | O2 | H21 | 119.7° | 120.2° |
| C2 | C1 | O5 | H1 | 120.3° | 120.0° |
| C2 | C1 | O5 | C5 | 60.7° | 61.2° |
| C1 | C2 | C3 | H31 | 61.3° | 63.0° |
| C1 | C2 | O2 | H22 | 59.7° | 60.0° |
| O2 | C2 | C1 | O5 | 63.1° | 62.3° |
| O2 | C2 | C1 | H1 | 58.1° | 57.7° |
| O2 | C2 | C3 | H31 | 177.8° | 177.1° |
| CAA | CAB | CAC | CAD | 0.3° | 0.0° |
| CAA | CAB | CAC | HAB | 180.0° | 180.0° |
| CAA | CAB | CAC | HAC | 179.7° | 180.0° |
| CAB | CAA | CAF | HAF | 179.7° | 180.0° |
| C4 | C5 | O5 | C1 | 58.9° | 61.1° |
| C4 | C5 | O5 | C6 | 123.1° | 120.0° |
| C4 | C5 | O5 | H5 | 119.3° | 120.0° |
| C4 | C5 | C6 | H5 | 120.7° | 120.1° |
| C4 | C5 | C6 | O6 | 54.7° | 175.0° |
| C5 | C4 | O4 | H42 | 59.3° | 180.0° |
| C4 | C5 | C6 | H61 | 175.0° | 55.0° |
| C4 | C5 | C6 | H62 | 65.7° | 64.9° |
| C5 | C4 | C3 | H31 | 62.5° | 63.0° |
| FAL | CAL | CAG | CAD | 5.2° | 0.1° |
| FAL | CAL | CAG | CAK | 179.6° | 179.6° |
| FAL | CAL | CAK | FAK | 1.3° | 0.0° |
| FAL | CAL | CAG | CAH | 178.2° | 179.7° |
| FAL | CAL | CAK | CAJ | 179.2° | 179.7° |
| C1 | O5 | C5 | C6 | 178.0° | 178.8° |
| C1 | O5 | C5 | H5 | 60.4° | 58.8° |
| O5 | C1 | C2 | H21 | 176.4° | 177.6° |
| CAD | CAG | CAL | CAH | 176.6° | 179.6° |
| CAD | CAG | CAL | CAK | 175.2° | 179.7° |
| CAG | CAD | CAC | CAB | 179.5° | 180.0° |
| CAD | CAG | CAH | FAH | 5.5° | 0.1° |
| CAD | CAG | CAH | CAI | 175.1° | 180.0° |
| CAG | CAD | CAC | HAC | 0.5° | 0.1° |
| CAG | CAD | CAE | HAE | 0.4° | 0.0° |
| CAC | CAD | CAG | CAL | 122.4° | 65.4° |
| CAC | CAD | CAG | CAH | 54.1° | 115.0° |
| CAD | CAC | CAB | HAC | 180.0° | 180.0° |
| CAD | CAC | CAB | HAB | 179.7° | 180.0° |
| CAC | CAD | CAE | HAE | 180.0° | 179.9° |
| O5 | C5 | C6 | H5 | 118.2° | 120.0° |
| O5 | C5 | C6 | O6 | 66.4° | 65.1° |
| O5 | C5 | C4 | H41 | 64.3° | 62.3° |
| O5 | C5 | C6 | H61 | 53.9° | 174.9° |
| O5 | C5 | C6 | H62 | 173.2° | 55.0° |
| C5 | O5 | C1 | H1 | 179.1° | 178.9° |
| C5 | C6 | O6 | H61 | 120.3° | 120.0° |
| C5 | C6 | O6 | H62 | 120.4° | 120.0° |
| C6 | C5 | C4 | H41 | 55.0° | 57.7° |
| C5 | C6 | H61 | H62 | 118.9° | 119.9° |
| C5 | C6 | O6 | H63 | 180.0° | 179.9° |
| CAG | CAL | CAK | FAK | 179.1° | 179.6° |
| CAG | CAL | CAK | CAJ | 0.4° | 0.7° |
| CAL | CAG | CAH | FAH | 177.8° | 179.7° |
| CAL | CAG | CAH | CAI | 1.5° | 0.4° |
| CAL | CAK | FAK | CAJ | 179.5° | 179.7° |
| CAK | CAL | CAG | CAH | 1.4° | 0.7° |
| CAL | CAK | CAJ | CAI | 0.6° | 0.3° |
| CAL | CAK | CAJ | FAJ | 178.8° | 179.7° |
| FAK | CAK | CAJ | CAI | 179.9° | 180.0° |
| FAK | CAK | CAJ | FAJ | 0.7° | 0.0° |
| CAG | CAH | FAH | CAI | 179.3° | 179.9° |
| CAG | CAH | CAI | CAJ | 0.6° | 0.1° |
| CAG | CAH | CAI | FAI | 179.1° | 180.0° |
| CAK | CAJ | CAI | CAH | 0.5° | 0.0° |
| CAK | CAJ | CAI | FAJ | 179.4° | 180.0° |
| CAK | CAJ | CAI | FAI | 179.8° | 180.0° |
| FAH | CAH | CAI | CAJ | 178.7° | 180.0° |
| FAH | CAH | CAI | FAI | 1.6° | 0.1° |
| CAH | CAI | CAJ | FAI | 179.7° | 180.0° |
| CAH | CAI | CAJ | FAJ | 178.9° | 180.0° |
| O6 | C6 | C5 | H5 | 175.3° | 54.9° |
| O6 | C6 | H61 | H62 | 118.9° | 120.0° |
| FAJ | CAJ | CAI | FAI | 0.8° | 0.0° |
| H32 | O3 | C3 | H31 | 61.1° | 60.1° |
| H41 | C4 | C5 | H5 | 175.7° | 177.8° |
| H41 | C4 | O4 | H42 | 60.1° | 59.9° |
| H41 | C4 | C3 | H31 | 178.5° | 177.2° |
| H5 | C5 | C6 | H61 | 64.3° | 65.1° |
| H5 | C5 | C6 | H62 | 55.0° | 175.0° |
| H61 | C6 | O6 | H63 | 59.7° | 59.9° |
| H62 | C6 | O6 | H63 | 59.6° | 60.0° |
| H1 | C1 | C2 | H21 | 62.5° | 62.4° |
| H21 | C2 | C3 | H31 | 57.1° | 56.9° |
| H21 | C2 | O2 | H22 | 60.0° | 60.1° |
| HAB | CAB | CAC | HAC | 0.3° | 0.0° |
| HAE | CAE | CAF | HAF | 0.1° | 0.1° |
