EJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| CL1 | CAF | sing | 1.74Å | 1.71Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| FAL | CAL | sing | 1.35Å | 1.35Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O1 | CAA | sing | 1.36Å | 1.36Å | |
| CAF | CAA | doub | 1.39Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.38Å | Aromatic |
| CAE | CAD | doub | 1.40Å | 1.39Å | Aromatic |
| FAK | CAK | sing | 1.35Å | 1.36Å | |
| CAL | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAG | sing | 1.40Å | 1.41Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAC | sing | 1.39Å | 1.40Å | Aromatic |
| CAD | CAG | sing | 1.48Å | 1.40Å | |
| CAK | CAJ | sing | 1.40Å | 1.38Å | Aromatic |
| CAG | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | CBE | sing | 1.43Å | 1.42Å | |
| CAJ | CAI | doub | 1.40Å | 1.38Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | FAH | sing | 1.35Å | 1.25Å | |
| CBE | NBF | trip | 1.14Å | 1.15Å | |
| CAI | FAI | sing | 1.35Å | 1.35Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | 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 | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| O3 | H32 | sing | 0.97Å | 0.95Å | |
| O4 | H42 | sing | 0.97Å | 0.95Å | |
| O6 | H63 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 109.2° | 109.6° |
| O4 | C4 | C5 | 108.7° | 109.5° |
| O4 | C4 | H41 | 111.3° | 109.6° |
| C4 | O4 | H42 | 109.5° | 114.0° |
| O3 | C3 | C4 | 110.4° | 109.5° |
| O3 | C3 | C2 | 109.7° | 109.5° |
| O3 | C3 | H31 | 110.2° | 109.6° |
| C3 | O3 | H32 | 109.5° | 114.0° |
| C3 | C4 | C5 | 107.5° | 109.2° |
| C4 | C3 | C2 | 108.4° | 109.1° |
| C3 | C4 | H41 | 110.0° | 109.5° |
| C4 | C3 | H31 | 109.0° | 109.6° |
| C4 | C5 | C6 | 110.0° | 109.5° |
| C4 | C5 | O5 | 111.4° | 109.4° |
| C5 | C4 | H41 | 110.0° | 109.5° |
| C4 | C5 | H5 | 108.5° | 109.4° |
| C3 | C2 | O2 | 110.7° | 109.5° |
| C3 | C2 | C1 | 108.3° | 109.2° |
| C2 | C3 | H31 | 109.0° | 109.5° |
| C3 | C2 | H21 | 109.1° | 109.6° |
| O6 | C6 | C5 | 103.7° | 109.4° |
| O6 | C6 | H61 | 110.9° | 109.4° |
| O6 | C6 | H62 | 110.9° | 109.5° |
| C6 | O6 | H63 | 109.5° | 113.9° |
| C6 | C5 | O5 | 109.0° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C5 | C6 | H61 | 110.9° | 109.5° |
| C5 | C6 | H62 | 110.9° | 109.5° |
| C5 | O5 | C1 | 110.7° | 114.1° |
| O5 | C5 | H5 | 109.5° | 109.5° |
| CL1 | CAF | CAA | 119.8° | 119.9° |
| CL1 | CAF | CAE | 119.7° | 120.0° |
| O2 | C2 | C1 | 109.6° | 109.5° |
| O2 | C2 | H21 | 110.1° | 109.5° |
| C2 | O2 | H22 | 109.5° | 114.0° |
| C2 | C1 | O5 | 110.7° | 109.5° |
| C2 | C1 | O1 | 108.5° | 109.4° |
| C2 | C1 | H1 | 109.0° | 109.4° |
| C1 | C2 | H21 | 109.0° | 109.6° |
| O5 | C1 | O1 | 108.2° | 109.5° |
| O5 | C1 | H1 | 110.1° | 109.5° |
| FAL | CAL | CAK | 115.7° | 120.0° |
| FAL | CAL | CAG | 123.0° | 119.9° |
| C1 | O1 | CAA | 120.4° | 117.0° |
| O1 | C1 | H1 | 110.3° | 109.5° |
| O1 | CAA | CAF | 113.6° | 120.0° |
| O1 | CAA | CAB | 126.2° | 119.9° |
| CAA | CAF | CAE | 120.4° | 120.1° |
| CAF | CAA | CAB | 120.2° | 120.1° |
| CAF | CAE | CAD | 121.0° | 119.9° |
| CAF | CAE | HAE | 119.5° | 120.1° |
| CAA | CAB | CAC | 118.8° | 120.1° |
| CAA | CAB | HAB | 120.6° | 119.9° |
| CAE | CAD | CAC | 117.1° | 119.9° |
| CAE | CAD | CAG | 117.9° | 120.0° |
| CAD | CAE | HAE | 119.5° | 120.0° |
| FAK | CAK | CAL | 119.7° | 120.0° |
| FAK | CAK | CAJ | 119.8° | 120.0° |
| CAK | CAL | CAG | 121.2° | 120.0° |
| CAL | CAK | CAJ | 120.5° | 120.0° |
| CAL | CAG | CAD | 118.9° | 120.0° |
| CAL | CAG | CAH | 116.5° | 120.1° |
| CAB | CAC | CAD | 121.7° | 120.0° |
| CAC | CAB | HAB | 120.6° | 120.0° |
| CAB | CAC | HAC | 119.2° | 120.0° |
| CAC | CAD | CAG | 123.8° | 120.1° |
| CAD | CAC | HAC | 119.1° | 120.0° |
| CAD | CAG | CAH | 122.8° | 120.0° |
| CAK | CAJ | CBE | 120.1° | 120.1° |
| CAK | CAJ | CAI | 119.1° | 119.9° |
| CAG | CAH | CAI | 121.3° | 120.1° |
| CAG | CAH | FAH | 120.4° | 120.0° |
| CBE | CAJ | CAI | 120.8° | 120.1° |
| CAJ | CBE | NBF | 179.5° | 180.0° |
| CAJ | CAI | CAH | 120.4° | 120.0° |
| CAJ | CAI | FAI | 119.3° | 120.0° |
| CAI | CAH | FAH | 117.3° | 120.0° |
| CAH | CAI | FAI | 120.2° | 120.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | O3 | 61.9° | 63.3° |
| O4 | C4 | C3 | C5 | 117.8° | 119.9° |
| O4 | C4 | C3 | H41 | 122.5° | 120.2° |
| O4 | C4 | C5 | H41 | 122.1° | 120.2° |
| O4 | C4 | C3 | C2 | 177.9° | 176.8° |
| O4 | C4 | C5 | C6 | 60.8° | 62.5° |
| O4 | C4 | C5 | O5 | 178.3° | 177.5° |
| O4 | C4 | C5 | H5 | 57.7° | 57.5° |
| O4 | C4 | C3 | H31 | 59.3° | 56.9° |
| O3 | C3 | C4 | C2 | 120.2° | 119.9° |
| O3 | C3 | C4 | H31 | 121.2° | 120.2° |
| O3 | C3 | C4 | C5 | 179.7° | 176.8° |
| O3 | C3 | C2 | H31 | 120.7° | 120.2° |
| O3 | C3 | C2 | O2 | 60.8° | 56.9° |
| O3 | C3 | C2 | C1 | 179.1° | 176.8° |
| O3 | C3 | C4 | H41 | 60.6° | 56.9° |
| O3 | C3 | C2 | H21 | 60.6° | 63.2° |
| C3 | C4 | C5 | H41 | 119.8° | 119.9° |
| C4 | C3 | C2 | H31 | 118.6° | 119.9° |
| C3 | C4 | C5 | C6 | 178.9° | 177.6° |
| C3 | C4 | C5 | O5 | 60.2° | 57.6° |
| C4 | C3 | C2 | O2 | 59.9° | 62.9° |
| C4 | C3 | C2 | C1 | 60.2° | 56.9° |
| C3 | C4 | C5 | H5 | 60.4° | 62.4° |
| C4 | C3 | C2 | H21 | 178.7° | 177.0° |
| C4 | C3 | O3 | H32 | 180.0° | 180.0° |
| C3 | C4 | O4 | H42 | 180.0° | 60.0° |
| C5 | C4 | C3 | C2 | 60.1° | 57.0° |
| C4 | C5 | C6 | O6 | 62.5° | 175.0° |
| C4 | C5 | C6 | O5 | 122.4° | 119.9° |
| C4 | C5 | C6 | H5 | 118.5° | 120.0° |
| C4 | C5 | O5 | H5 | 119.9° | 119.9° |
| C4 | C5 | O5 | C1 | 60.0° | 61.1° |
| C4 | C5 | C6 | H61 | 56.5° | 55.0° |
| C4 | C5 | C6 | H62 | 178.4° | 65.0° |
| C5 | C4 | C3 | H31 | 58.5° | 63.0° |
| C5 | C4 | O4 | H42 | 63.0° | 179.7° |
| C3 | C2 | O2 | C1 | 119.3° | 119.7° |
| C3 | C2 | O2 | H21 | 120.7° | 120.2° |
| C3 | C2 | C1 | H21 | 118.6° | 120.0° |
| C3 | C2 | C1 | O5 | 59.6° | 57.6° |
| C3 | C2 | C1 | O1 | 59.0° | 62.4° |
| C2 | C3 | C4 | H41 | 59.6° | 62.9° |
| C3 | C2 | C1 | H1 | 179.2° | 177.6° |
| C3 | C2 | O2 | H22 | 180.0° | 180.0° |
| C2 | C3 | O3 | H32 | 60.5° | 60.5° |
| O6 | C6 | C5 | H61 | 119.1° | 120.0° |
| O6 | C6 | C5 | H62 | 119.1° | 120.0° |
| O6 | C6 | C5 | O5 | 59.8° | 65.1° |
| O6 | C6 | C5 | H5 | 178.9° | 55.0° |
| O6 | C6 | H61 | H62 | 122.7° | 120.0° |
| C6 | C5 | O5 | H5 | 118.5° | 120.1° |
| C6 | C5 | O5 | C1 | 178.5° | 178.9° |
| C6 | C5 | C4 | H41 | 61.3° | 57.7° |
| C5 | C6 | H61 | H62 | 122.7° | 120.1° |
| C5 | C6 | O6 | H63 | 180.0° | 180.0° |
| C5 | O5 | C1 | C2 | 59.3° | 61.2° |
| C5 | O5 | C1 | O1 | 59.5° | 58.8° |
| O5 | C5 | C4 | H41 | 59.6° | 62.3° |
| O5 | C5 | C6 | H61 | 178.9° | 175.0° |
| O5 | C5 | C6 | H62 | 59.3° | 54.9° |
| C5 | O5 | C1 | H1 | 179.9° | 178.9° |
| CL1 | CAF | CAA | O1 | 2.0° | 0.3° |
| CL1 | CAF | CAA | CAE | 177.2° | 180.0° |
| CL1 | CAF | CAA | CAB | 180.0° | 180.0° |
| CL1 | CAF | CAE | CAD | 175.8° | 180.0° |
| CL1 | CAF | CAE | HAE | 4.2° | 0.1° |
| O2 | C2 | C1 | H21 | 120.6° | 120.1° |
| O2 | C2 | C1 | O5 | 61.2° | 62.3° |
| O2 | C2 | C1 | O1 | 179.8° | 177.7° |
| O2 | C2 | C3 | H31 | 178.5° | 177.2° |
| O2 | C2 | C1 | H1 | 60.0° | 57.7° |
| C2 | C1 | O5 | O1 | 118.7° | 120.0° |
| C2 | C1 | O5 | H1 | 120.6° | 120.0° |
| C2 | C1 | O1 | H1 | 119.3° | 120.0° |
| C2 | C1 | O1 | CAA | 177.3° | 170.0° |
| C1 | C2 | C3 | H31 | 58.4° | 63.0° |
| C1 | C2 | O2 | H22 | 60.7° | 60.3° |
| O5 | C1 | O1 | H1 | 120.5° | 120.1° |
| O5 | C1 | O1 | CAA | 57.1° | 70.0° |
| C1 | O5 | C5 | H5 | 59.9° | 58.8° |
| O5 | C1 | C2 | H21 | 178.2° | 177.6° |
| FAL | CAL | CAK | FAK | 0.3° | 0.3° |
| FAL | CAL | CAK | CAG | 176.5° | 179.5° |
| FAL | CAL | CAG | CAD | 9.0° | 0.2° |
| FAL | CAL | CAK | CAJ | 179.7° | 180.0° |
| FAL | CAL | CAG | CAH | 174.1° | 180.0° |
| C1 | O1 | CAA | CAF | 179.4° | 179.7° |
| C1 | O1 | CAA | CAB | 2.7° | 0.0° |
| O1 | C1 | C2 | H21 | 59.6° | 57.5° |
| O1 | CAA | CAF | CAB | 178.1° | 179.7° |
| O1 | CAA | CAF | CAE | 179.2° | 179.7° |
| O1 | CAA | CAB | CAC | 177.8° | 179.7° |
| CAA | O1 | C1 | H1 | 63.4° | 50.1° |
| O1 | CAA | CAB | HAB | 2.2° | 0.3° |
| CAA | CAF | CAE | CAD | 1.4° | 0.0° |
| CAF | CAA | CAB | CAC | 0.0° | 0.0° |
| CAF | CAA | CAB | HAB | 180.0° | 180.0° |
| CAA | CAF | CAE | HAE | 178.6° | 179.9° |
| CAE | CAF | CAA | CAB | 2.7° | 0.0° |
| CAF | CAE | CAD | HAE | 180.0° | 179.9° |
| CAF | CAE | CAD | CAC | 8.1° | 0.1° |
| CAF | CAE | CAD | CAG | 175.5° | 179.9° |
| CAA | CAB | CAC | HAB | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 7.1° | 0.0° |
| CAA | CAB | CAC | HAC | 172.9° | 179.9° |
| CAE | CAD | CAG | CAL | 43.5° | 114.7° |
| CAE | CAD | CAC | CAB | 11.0° | 0.0° |
| CAE | CAD | CAC | CAG | 166.6° | 180.0° |
| CAE | CAD | CAG | CAH | 152.3° | 65.1° |
| CAE | CAD | CAC | HAC | 169.0° | 180.0° |
| FAK | CAK | CAL | CAJ | 179.9° | 179.7° |
| FAK | CAK | CAL | CAG | 176.2° | 179.8° |
| FAK | CAK | CAJ | CBE | 0.0° | 0.0° |
| FAK | CAK | CAJ | CAI | 179.9° | 180.0° |
| CAK | CAL | CAG | CAD | 174.8° | 179.7° |
| CAK | CAL | CAG | CAH | 9.6° | 0.5° |
| CAL | CAK | CAJ | CBE | 180.0° | 179.7° |
| CAL | CAK | CAJ | CAI | 0.1° | 0.3° |
| CAL | CAG | CAD | CAC | 149.9° | 65.2° |
| CAL | CAG | CAD | CAH | 164.1° | 179.8° |
| CAG | CAL | CAK | CAJ | 3.8° | 0.6° |
| CAL | CAG | CAH | CAI | 12.0° | 0.3° |
| CAL | CAG | CAH | FAH | 179.7° | 179.8° |
| CAB | CAC | CAD | HAC | 180.0° | 179.9° |
| CAB | CAC | CAD | CAG | 177.6° | 179.9° |
| CAC | CAD | CAG | CAH | 14.2° | 115.0° |
| CAD | CAC | CAB | HAB | 172.9° | 180.0° |
| CAC | CAD | CAE | HAE | 172.0° | 180.0° |
| CAD | CAG | CAH | CAI | 176.5° | 179.9° |
| CAD | CAG | CAH | FAH | 15.2° | 0.0° |
| CAG | CAD | CAC | HAC | 2.4° | 0.0° |
| CAG | CAD | CAE | HAE | 4.5° | 0.0° |
| CAK | CAJ | CBE | CAI | 179.9° | 180.0° |
| CAK | CAJ | CAI | CAH | 2.2° | 0.0° |
| CAK | CAJ | CBE | NBF | 2.2° | 173.8° |
| CAK | CAJ | CAI | FAI | 180.0° | 180.0° |
| CAG | CAH | CAI | CAJ | 8.6° | 0.0° |
| CAG | CAH | CAI | FAH | 168.6° | 180.0° |
| CAG | CAH | CAI | FAI | 173.6° | 180.0° |
| CBE | CAJ | CAI | CAH | 177.7° | 180.0° |
| CBE | CAJ | CAI | FAI | 0.1° | 0.0° |
| CAJ | CAI | CAH | FAI | 177.8° | 180.0° |
| CAJ | CAI | CAH | FAH | 177.3° | 180.0° |
| CAI | CAJ | CBE | NBF | 177.9° | 6.2° |
| FAH | CAH | CAI | FAI | 5.0° | 0.0° |
| H41 | C4 | C5 | H5 | 179.9° | 177.7° |
| H41 | C4 | C3 | H31 | 178.2° | 177.2° |
| H41 | C4 | O4 | H42 | 58.3° | 60.2° |
| H5 | C5 | C6 | H61 | 62.0° | 64.9° |
| H5 | C5 | C6 | H62 | 59.9° | 175.0° |
| H61 | C6 | O6 | H63 | 61.0° | 60.0° |
| H62 | C6 | O6 | H63 | 60.9° | 60.0° |
| H31 | C3 | C2 | H21 | 60.2° | 57.0° |
| H31 | C3 | O3 | H32 | 59.5° | 59.7° |
| H1 | C1 | C2 | H21 | 60.6° | 62.4° |
| H21 | C2 | O2 | H22 | 59.2° | 59.9° |
| HAB | CAB | CAC | HAC | 7.1° | 0.1° |
