JKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | CAM | sing | 1.74Å | 1.71Å | |
| CAF | CAM | doub | 1.38Å | 1.33Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.42Å | Aromatic |
| CAH | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAN | sing | 1.38Å | 1.31Å | Aromatic |
| CAN | CAK | sing | 1.51Å | 1.58Å | |
| CAK | NAL | sing | 1.47Å | 1.44Å | |
| NAL | CAI | sing | 1.47Å | 1.42Å | |
| CAI | CAJ | sing | 1.53Å | 1.54Å | |
| CAJ | SAO | sing | 1.81Å | 1.78Å | |
| OAA | SAO | doub | 1.42Å | 1.46Å | |
| SAO | OAC | doub | 1.42Å | 1.47Å | |
| SAO | OAB | sing | 1.52Å | 1.48Å | |
| CAE | H1 | sing | 1.08Å | 1.08Å | |
| CAF | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| NAL | H11 | sing | 1.01Å | 1.00Å | |
| OAB | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | CAM | CAF | 122.2° | 120.0° |
| CL | CAM | CAH | 118.6° | 120.0° |
| CAM | CAF | CAE | 121.2° | 120.0° |
| CAF | CAM | CAH | 119.2° | 119.9° |
| CAM | CAF | H2 | 119.4° | 120.0° |
| CAF | CAE | CAG | 119.3° | 120.0° |
| CAF | CAE | H1 | 120.4° | 120.0° |
| CAE | CAF | H2 | 119.4° | 120.0° |
| CAM | CAH | CAN | 119.8° | 120.0° |
| CAM | CAH | H4 | 120.1° | 119.9° |
| CAE | CAG | CAN | 119.2° | 120.0° |
| CAG | CAE | H1 | 120.3° | 120.0° |
| CAE | CAG | H3 | 120.4° | 120.0° |
| CAH | CAN | CAG | 121.3° | 120.0° |
| CAH | CAN | CAK | 117.9° | 120.0° |
| CAN | CAH | H4 | 120.1° | 120.0° |
| CAG | CAN | CAK | 120.8° | 120.0° |
| CAN | CAG | H3 | 120.4° | 120.0° |
| CAN | CAK | NAL | 113.0° | 109.5° |
| CAN | CAK | H9 | 108.6° | 109.5° |
| CAN | CAK | H10 | 108.6° | 109.5° |
| CAK | NAL | CAI | 112.3° | 111.0° |
| NAL | CAK | H9 | 108.6° | 109.5° |
| NAL | CAK | H10 | 108.6° | 109.5° |
| CAK | NAL | H11 | 108.8° | 111.0° |
| NAL | CAI | CAJ | 114.7° | 109.5° |
| NAL | CAI | H5 | 108.2° | 109.5° |
| NAL | CAI | H6 | 108.2° | 109.5° |
| CAI | NAL | H11 | 108.8° | 111.0° |
| CAI | CAJ | SAO | 116.5° | 109.5° |
| CAJ | CAI | H5 | 108.1° | 109.5° |
| CAJ | CAI | H6 | 108.2° | 109.4° |
| CAI | CAJ | H7 | 107.7° | 109.5° |
| CAI | CAJ | H8 | 107.7° | 109.5° |
| CAJ | SAO | OAA | 107.8° | 110.5° |
| CAJ | SAO | OAC | 109.0° | 110.5° |
| CAJ | SAO | OAB | 110.4° | 104.5° |
| SAO | CAJ | H7 | 107.7° | 109.5° |
| SAO | CAJ | H8 | 107.7° | 109.5° |
| OAA | SAO | OAC | 110.9° | 121.1° |
| OAA | SAO | OAB | 109.6° | 104.3° |
| OAC | SAO | OAB | 109.1° | 104.3° |
| SAO | OAB | H12 | 109.5° | 114.0° |
| H5 | CAI | H6 | 109.5° | 109.5° |
| H7 | CAJ | H8 | 109.5° | 109.4° |
| H9 | CAK | H10 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | CAM | CAF | CAH | 180.0° | 179.9° |
| CL | CAM | CAF | CAE | 179.9° | 179.9° |
| CL | CAM | CAH | CAN | 179.8° | 179.7° |
| CL | CAM | CAF | H2 | 0.0° | 0.0° |
| CL | CAM | CAH | H4 | 0.2° | 0.2° |
| CAM | CAF | CAE | H2 | 180.0° | 179.9° |
| CAM | CAF | CAE | CAG | 0.1° | 0.1° |
| CAF | CAM | CAH | CAN | 0.2° | 0.2° |
| CAM | CAF | CAE | H1 | 179.9° | 179.7° |
| CAF | CAM | CAH | H4 | 179.8° | 179.7° |
| CAE | CAF | CAM | CAH | 0.1° | 0.0° |
| CAF | CAE | CAG | H1 | 180.0° | 179.6° |
| CAF | CAE | CAG | CAN | 0.6° | 0.4° |
| CAF | CAE | CAG | H3 | 179.4° | 179.7° |
| CAM | CAH | CAN | H4 | 180.0° | 179.5° |
| CAM | CAH | CAN | CAG | 0.8° | 0.6° |
| CAM | CAH | CAN | CAK | 179.2° | 180.0° |
| CAH | CAM | CAF | H2 | 180.0° | 179.9° |
| CAE | CAG | CAN | CAH | 0.9° | 0.6° |
| CAE | CAG | CAN | H3 | 180.0° | 179.9° |
| CAE | CAG | CAN | CAK | 179.4° | 179.9° |
| CAG | CAE | CAF | H2 | 179.9° | 180.0° |
| CAH | CAN | CAG | CAK | 178.4° | 179.4° |
| CAH | CAN | CAK | NAL | 74.6° | 90.6° |
| CAH | CAN | CAG | H3 | 179.1° | 179.4° |
| CAH | CAN | CAK | H9 | 46.0° | 29.5° |
| CAH | CAN | CAK | H10 | 164.9° | 149.4° |
| CAG | CAN | CAK | NAL | 103.9° | 90.0° |
| CAN | CAG | CAE | H1 | 179.4° | 180.0° |
| CAG | CAN | CAH | H4 | 179.3° | 180.0° |
| CAG | CAN | CAK | H9 | 135.6° | 149.9° |
| CAG | CAN | CAK | H10 | 16.6° | 30.0° |
| CAN | CAK | NAL | H9 | 120.5° | 120.1° |
| CAN | CAK | NAL | H10 | 120.5° | 120.0° |
| CAN | CAK | NAL | CAI | 158.2° | 180.0° |
| CAK | CAN | CAG | H3 | 0.6° | 0.0° |
| CAK | CAN | CAH | H4 | 0.8° | 0.5° |
| CAN | CAK | H9 | H10 | 118.4° | 120.0° |
| CAN | CAK | NAL | H11 | 81.4° | 56.0° |
| CAK | NAL | CAI | H11 | 120.4° | 124.0° |
| CAK | NAL | CAI | CAJ | 178.8° | 180.0° |
| CAK | NAL | CAI | H5 | 58.1° | 60.1° |
| CAK | NAL | CAI | H6 | 60.4° | 60.0° |
| NAL | CAK | H9 | H10 | 118.4° | 120.0° |
| NAL | CAI | CAJ | H5 | 120.8° | 120.0° |
| NAL | CAI | CAJ | H6 | 120.7° | 120.0° |
| NAL | CAI | CAJ | SAO | 165.4° | 180.0° |
| NAL | CAI | H5 | H6 | 117.6° | 120.1° |
| NAL | CAI | CAJ | H7 | 73.6° | 60.0° |
| NAL | CAI | CAJ | H8 | 44.4° | 60.0° |
| CAI | NAL | CAK | H9 | 37.7° | 59.9° |
| CAI | NAL | CAK | H10 | 81.3° | 60.0° |
| CAI | CAJ | SAO | H7 | 121.0° | 120.0° |
| CAI | CAJ | SAO | H8 | 121.0° | 120.0° |
| CAI | CAJ | SAO | OAA | 61.3° | 68.4° |
| CAI | CAJ | SAO | OAC | 178.3° | 68.4° |
| CAI | CAJ | SAO | OAB | 58.4° | 180.0° |
| CAJ | CAI | H5 | H6 | 117.6° | 120.0° |
| CAI | CAJ | H7 | H8 | 116.8° | 120.0° |
| CAJ | CAI | NAL | H11 | 60.7° | 56.0° |
| CAJ | SAO | OAA | OAC | 119.2° | 131.5° |
| CAJ | SAO | OAA | OAB | 120.2° | 111.7° |
| CAJ | SAO | OAC | OAB | 120.6° | 111.8° |
| SAO | CAJ | CAI | H5 | 44.6° | 60.0° |
| SAO | CAJ | CAI | H6 | 73.8° | 60.0° |
| SAO | CAJ | H7 | H8 | 116.8° | 120.0° |
| CAJ | SAO | OAB | H12 | 118.6° | 180.0° |
| OAA | SAO | OAC | OAB | 120.9° | 116.8° |
| OAA | SAO | CAJ | H7 | 177.7° | 51.7° |
| OAA | SAO | CAJ | H8 | 59.7° | 171.6° |
| OAA | SAO | OAB | H12 | 0.0° | 64.0° |
| OAC | SAO | CAJ | H7 | 57.3° | 171.6° |
| OAC | SAO | CAJ | H8 | 60.7° | 51.7° |
| OAC | SAO | OAB | H12 | 121.6° | 63.9° |
| OAB | SAO | CAJ | H7 | 62.6° | 60.0° |
| OAB | SAO | CAJ | H8 | 179.4° | 60.0° |
| H1 | CAE | CAF | H2 | 0.1° | 0.4° |
| H1 | CAE | CAG | H3 | 0.6° | 0.1° |
| H5 | CAI | CAJ | H7 | 165.7° | 60.0° |
| H5 | CAI | CAJ | H8 | 76.4° | 180.0° |
| H5 | CAI | NAL | H11 | 178.5° | 63.9° |
| H6 | CAI | CAJ | H7 | 47.2° | 180.0° |
| H6 | CAI | CAJ | H8 | 165.1° | 60.0° |
| H6 | CAI | NAL | H11 | 60.0° | 176.0° |
| H9 | CAK | NAL | H11 | 158.1° | 176.1° |
| H10 | CAK | NAL | H11 | 39.2° | 64.0° |
