5KL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | NAB | sing | 1.47Å | 1.50Å | |
| CAA | NAB | sing | 1.46Å | 1.52Å | |
| NAB | CAD | sing | 1.37Å | 1.36Å | |
| CAD | CAE | doub | 1.35Å | 1.41Å | |
| CAE | CAF | sing | 1.41Å | 1.42Å | |
| CAF | OAN | doub | 1.22Å | 1.24Å | |
| CAF | CAG | sing | 1.48Å | 1.57Å | |
| CAH | CAG | doub | 1.40Å | 1.41Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAL | sing | 1.40Å | 1.42Å | Aromatic |
| CAI | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | OAM | sing | 1.36Å | 1.39Å | |
| CAL | CAK | doub | 1.39Å | 1.43Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.42Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAD | H7 | sing | 1.08Å | 1.08Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| OAM | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | NAB | CAA | 112.3° | 120.0° |
| CAC | NAB | CAD | 116.7° | 120.0° |
| NAB | CAC | H4 | 109.5° | 109.5° |
| NAB | CAC | H5 | 109.4° | 109.5° |
| NAB | CAC | H6 | 109.5° | 109.5° |
| CAA | NAB | CAD | 113.2° | 120.0° |
| NAB | CAA | H1 | 109.5° | 109.5° |
| NAB | CAA | H2 | 109.5° | 109.5° |
| NAB | CAA | H3 | 109.4° | 109.5° |
| NAB | CAD | CAE | 127.8° | 120.0° |
| NAB | CAD | H7 | 116.1° | 120.0° |
| CAD | CAE | CAF | 123.0° | 120.0° |
| CAE | CAD | H7 | 116.1° | 120.0° |
| CAD | CAE | H8 | 118.5° | 120.0° |
| CAE | CAF | OAN | 120.2° | 120.0° |
| CAE | CAF | CAG | 122.7° | 120.0° |
| CAF | CAE | H8 | 118.5° | 120.0° |
| OAN | CAF | CAG | 117.1° | 120.0° |
| CAF | CAG | CAH | 122.5° | 120.2° |
| CAF | CAG | CAL | 119.8° | 120.2° |
| CAG | CAH | CAI | 122.5° | 119.9° |
| CAH | CAG | CAL | 117.7° | 119.6° |
| CAG | CAH | H9 | 118.7° | 120.0° |
| CAH | CAI | CAJ | 120.6° | 120.3° |
| CAI | CAH | H9 | 118.7° | 120.1° |
| CAH | CAI | H10 | 119.7° | 119.8° |
| CAG | CAL | OAM | 121.4° | 120.1° |
| CAG | CAL | CAK | 119.8° | 119.8° |
| CAI | CAJ | CAK | 118.0° | 120.4° |
| CAJ | CAI | H10 | 119.7° | 119.9° |
| CAI | CAJ | H11 | 121.0° | 119.8° |
| OAM | CAL | CAK | 118.8° | 120.1° |
| CAL | OAM | H13 | 109.5° | 114.0° |
| CAL | CAK | CAJ | 121.4° | 120.1° |
| CAL | CAK | H12 | 119.3° | 120.0° |
| CAK | CAJ | H11 | 121.0° | 119.8° |
| CAJ | CAK | H12 | 119.3° | 120.0° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAC | H5 | 109.5° | 109.4° |
| H4 | CAC | H6 | 109.5° | 109.5° |
| H5 | CAC | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | NAB | CAA | CAD | 134.7° | 179.9° |
| CAC | NAB | CAD | CAE | 29.1° | 180.0° |
| CAC | NAB | CAA | H1 | 180.0° | 90.0° |
| CAC | NAB | CAA | H2 | 60.0° | 29.9° |
| CAC | NAB | CAA | H3 | 60.0° | 150.0° |
| NAB | CAC | H4 | H5 | 120.0° | 120.0° |
| NAB | CAC | H4 | H6 | 120.0° | 120.0° |
| NAB | CAC | H5 | H6 | 120.0° | 120.0° |
| CAC | NAB | CAD | H7 | 150.9° | 0.0° |
| CAA | NAB | CAD | CAE | 161.7° | 0.1° |
| NAB | CAA | H1 | H2 | 120.0° | 120.0° |
| NAB | CAA | H1 | H3 | 120.0° | 120.0° |
| NAB | CAA | H2 | H3 | 120.0° | 120.1° |
| CAA | NAB | CAC | H4 | 180.0° | 0.0° |
| CAA | NAB | CAC | H5 | 60.0° | 120.0° |
| CAA | NAB | CAC | H6 | 60.0° | 120.0° |
| CAA | NAB | CAD | H7 | 18.3° | 179.9° |
| NAB | CAD | CAE | H7 | 180.0° | 180.0° |
| NAB | CAD | CAE | CAF | 178.3° | 180.0° |
| CAD | NAB | CAA | H1 | 45.3° | 90.0° |
| CAD | NAB | CAA | H2 | 165.3° | 150.0° |
| CAD | NAB | CAA | H3 | 74.7° | 29.9° |
| CAD | NAB | CAC | H4 | 47.0° | 180.0° |
| CAD | NAB | CAC | H5 | 73.0° | 60.1° |
| CAD | NAB | CAC | H6 | 167.0° | 60.0° |
| NAB | CAD | CAE | H8 | 1.7° | 0.1° |
| CAD | CAE | CAF | H8 | 180.0° | 179.9° |
| CAD | CAE | CAF | OAN | 0.0° | 0.0° |
| CAD | CAE | CAF | CAG | 178.3° | 180.0° |
| CAE | CAF | OAN | CAG | 178.4° | 180.0° |
| CAE | CAF | CAG | CAH | 14.0° | 0.3° |
| CAE | CAF | CAG | CAL | 163.4° | 180.0° |
| CAF | CAE | CAD | H7 | 1.7° | 0.0° |
| OAN | CAF | CAG | CAH | 167.6° | 179.7° |
| OAN | CAF | CAG | CAL | 15.0° | 0.0° |
| OAN | CAF | CAE | H8 | 180.0° | 179.9° |
| CAF | CAG | CAH | CAL | 177.4° | 179.7° |
| CAF | CAG | CAH | CAI | 179.7° | 180.0° |
| CAF | CAG | CAL | OAM | 0.2° | 0.0° |
| CAF | CAG | CAL | CAK | 179.7° | 179.8° |
| CAG | CAF | CAE | H8 | 1.7° | 0.1° |
| CAF | CAG | CAH | H9 | 0.3° | 0.1° |
| CAG | CAH | CAI | H9 | 180.0° | 180.0° |
| CAG | CAH | CAI | CAJ | 1.5° | 0.0° |
| CAH | CAG | CAL | OAM | 177.7° | 179.7° |
| CAH | CAG | CAL | CAK | 2.2° | 0.5° |
| CAG | CAH | CAI | H10 | 178.4° | 179.9° |
| CAI | CAH | CAG | CAL | 2.2° | 0.3° |
| CAH | CAI | CAJ | H10 | 180.0° | 179.9° |
| CAH | CAI | CAJ | CAK | 0.8° | 0.0° |
| CAH | CAI | CAJ | H11 | 179.2° | 180.0° |
| CAG | CAL | OAM | CAK | 179.9° | 179.8° |
| CAG | CAL | CAK | CAJ | 1.6° | 0.5° |
| CAL | CAG | CAH | H9 | 177.8° | 179.7° |
| CAG | CAL | CAK | H12 | 178.4° | 179.7° |
| CAG | CAL | OAM | H13 | 6.2° | 90.0° |
| CAI | CAJ | CAK | CAL | 0.8° | 0.2° |
| CAI | CAJ | CAK | H11 | 180.0° | 180.0° |
| CAJ | CAI | CAH | H9 | 178.5° | 180.0° |
| CAI | CAJ | CAK | H12 | 179.2° | 180.0° |
| OAM | CAL | CAK | CAJ | 178.3° | 179.8° |
| OAM | CAL | CAK | H12 | 1.7° | 0.1° |
| CAL | CAK | CAJ | H12 | 180.0° | 179.8° |
| CAL | CAK | CAJ | H11 | 179.2° | 179.8° |
| CAK | CAL | OAM | H13 | 173.9° | 89.8° |
| CAK | CAJ | CAI | H10 | 179.2° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAC | H5 | H6 | 120.0° | 120.0° |
| H7 | CAD | CAE | H8 | 178.3° | 179.9° |
| H9 | CAH | CAI | H10 | 1.6° | 0.0° |
| H10 | CAI | CAJ | H11 | 0.8° | 0.0° |
| H11 | CAJ | CAK | H12 | 0.8° | 0.0° |
