K80
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAH | CAA | sing | 1.43Å | 1.45Å | |
| OAG | CAB | sing | 1.43Å | 1.45Å | |
| CAA | CAB | sing | 1.55Å | 1.55Å | |
| CAA | CAE | sing | 1.55Å | 1.52Å | |
| CAB | CAC | sing | 1.54Å | 1.55Å | |
| CAF | CAE | sing | 1.53Å | 1.53Å | |
| CAC | NAD | sing | 1.47Å | 1.49Å | |
| CAC | CAI | sing | 1.51Å | 1.45Å | |
| NAD | CAE | sing | 1.48Å | 1.51Å | |
| CAJ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAN | sing | 1.38Å | 1.41Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.42Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAO | sing | 1.51Å | 1.42Å | |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAK | H2 | sing | 1.08Å | 1.08Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAM | H6 | sing | 1.08Å | 1.08Å | |
| CAN | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| NAD | H9 | sing | 1.01Å | 1.00Å | |
| CAE | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAF | H13 | sing | 1.09Å | 1.10Å | |
| CAF | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| OAH | H16 | sing | 0.97Å | 0.95Å | |
| CAB | H17 | sing | 1.09Å | 1.10Å | |
| OAG | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | CAA | CAB | 111.6° | 111.0° |
| OAH | CAA | CAE | 112.7° | 111.0° |
| OAH | CAA | H15 | 111.6° | 110.9° |
| CAA | OAH | H16 | 109.5° | 114.1° |
| OAG | CAB | CAA | 112.6° | 110.7° |
| OAG | CAB | CAC | 109.7° | 110.7° |
| OAG | CAB | H17 | 111.5° | 110.7° |
| CAB | OAG | H18 | 109.5° | 114.0° |
| CAB | CAA | CAE | 99.6° | 101.7° |
| CAA | CAB | CAC | 102.6° | 103.0° |
| CAB | CAA | H15 | 110.2° | 111.0° |
| CAA | CAB | H17 | 110.0° | 110.7° |
| CAA | CAE | CAF | 111.8° | 110.5° |
| CAA | CAE | NAD | 101.0° | 104.8° |
| CAA | CAE | H11 | 109.9° | 110.3° |
| CAE | CAA | H15 | 110.6° | 111.0° |
| CAB | CAC | NAD | 103.9° | 107.2° |
| CAB | CAC | CAI | 112.4° | 109.9° |
| CAB | CAC | H8 | 108.6° | 110.0° |
| CAC | CAB | H17 | 110.0° | 110.7° |
| CAF | CAE | NAD | 114.1° | 110.4° |
| CAF | CAE | H11 | 109.8° | 110.3° |
| CAE | CAF | H12 | 109.5° | 109.5° |
| CAE | CAF | H13 | 109.5° | 109.5° |
| CAE | CAF | H14 | 109.5° | 109.5° |
| NAD | CAC | CAI | 112.3° | 109.9° |
| CAC | NAD | CAE | 108.5° | 108.6° |
| NAD | CAC | H8 | 109.5° | 109.9° |
| CAC | NAD | H9 | 109.7° | 111.0° |
| CAC | CAI | CAJ | 118.0° | 120.0° |
| CAC | CAI | CAN | 122.5° | 120.0° |
| CAI | CAC | H8 | 110.0° | 109.9° |
| CAE | NAD | H9 | 109.7° | 110.9° |
| NAD | CAE | H11 | 110.0° | 110.4° |
| CAI | CAJ | CAK | 120.9° | 120.0° |
| CAJ | CAI | CAN | 119.5° | 120.0° |
| CAI | CAJ | H1 | 119.5° | 120.0° |
| CAJ | CAK | CAL | 119.7° | 120.0° |
| CAK | CAJ | H1 | 119.6° | 120.0° |
| CAJ | CAK | H2 | 120.2° | 119.9° |
| CAI | CAN | CAM | 120.2° | 120.0° |
| CAI | CAN | H7 | 119.9° | 120.0° |
| CAK | CAL | CAM | 120.9° | 120.0° |
| CAK | CAL | CAO | 118.1° | 120.0° |
| CAL | CAK | H2 | 120.1° | 120.1° |
| CAN | CAM | CAL | 118.8° | 120.0° |
| CAN | CAM | H6 | 120.6° | 120.0° |
| CAM | CAN | H7 | 119.9° | 120.0° |
| CAM | CAL | CAO | 120.9° | 120.0° |
| CAL | CAM | H6 | 120.6° | 119.9° |
| CAL | CAO | H3 | 109.5° | 109.5° |
| CAL | CAO | H4 | 109.5° | 109.5° |
| CAL | CAO | H5 | 109.4° | 109.5° |
| H3 | CAO | H4 | 109.5° | 109.5° |
| H3 | CAO | H5 | 109.5° | 109.4° |
| H4 | CAO | H5 | 109.5° | 109.5° |
| H12 | CAF | H13 | 109.5° | 109.5° |
| H12 | CAF | H14 | 109.5° | 109.4° |
| H13 | CAF | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAH | CAA | CAB | OAG | 43.9° | 35.9° |
| OAH | CAA | CAB | CAE | 119.2° | 118.1° |
| OAH | CAA | CAB | H15 | 124.6° | 123.8° |
| OAH | CAA | CAE | H15 | 125.7° | 123.8° |
| OAH | CAA | CAB | CAC | 74.0° | 82.5° |
| OAH | CAA | CAE | CAF | 50.6° | 37.9° |
| OAH | CAA | CAE | NAD | 71.1° | 81.0° |
| OAH | CAA | CAE | H11 | 172.8° | 160.2° |
| OAH | CAA | CAB | H17 | 169.0° | 159.1° |
| OAG | CAB | CAA | CAC | 117.9° | 118.4° |
| OAG | CAB | CAA | H17 | 125.1° | 123.2° |
| OAG | CAB | CAA | CAE | 163.1° | 154.0° |
| OAG | CAB | CAC | H17 | 123.0° | 123.2° |
| OAG | CAB | CAC | NAD | 145.1° | 140.7° |
| OAG | CAB | CAC | CAI | 93.3° | 99.9° |
| OAG | CAB | CAC | H8 | 28.6° | 21.2° |
| OAG | CAB | CAA | H15 | 80.6° | 87.8° |
| CAB | CAA | CAE | H15 | 115.9° | 118.1° |
| CAA | CAB | CAC | H17 | 117.0° | 118.4° |
| CAB | CAA | CAE | CAF | 169.0° | 156.0° |
| CAA | CAB | CAC | NAD | 25.1° | 22.3° |
| CAA | CAB | CAC | CAI | 146.7° | 141.7° |
| CAB | CAA | CAE | NAD | 47.2° | 37.1° |
| CAA | CAB | CAC | H8 | 91.4° | 97.2° |
| CAB | CAA | CAE | H11 | 68.9° | 81.8° |
| CAB | CAA | OAH | H16 | 180.0° | 61.4° |
| CAA | CAB | OAG | H18 | 180.0° | 61.4° |
| CAE | CAA | CAB | CAC | 45.1° | 35.7° |
| CAA | CAE | CAF | NAD | 113.8° | 115.4° |
| CAA | CAE | CAF | H11 | 122.2° | 122.3° |
| CAA | CAE | NAD | CAC | 33.1° | 24.1° |
| CAA | CAE | NAD | H11 | 116.1° | 118.8° |
| CAA | CAE | NAD | H9 | 153.0° | 146.3° |
| CAA | CAE | CAF | H12 | 180.0° | 56.9° |
| CAA | CAE | CAF | H13 | 60.0° | 63.1° |
| CAA | CAE | CAF | H14 | 60.0° | 176.9° |
| CAE | CAA | OAH | H16 | 68.9° | 173.7° |
| CAE | CAA | CAB | H17 | 71.9° | 82.8° |
| CAB | CAC | NAD | CAI | 121.7° | 119.4° |
| CAB | CAC | NAD | H8 | 115.8° | 119.6° |
| CAB | CAC | CAI | H8 | 121.1° | 121.1° |
| CAB | CAC | NAD | CAE | 4.6° | 1.0° |
| CAB | CAC | CAI | CAJ | 124.4° | 100.8° |
| CAB | CAC | CAI | CAN | 56.1° | 79.2° |
| CAB | CAC | NAD | H9 | 124.5° | 123.2° |
| CAC | CAB | CAA | H15 | 161.4° | 153.8° |
| CAC | CAB | OAG | H18 | 66.4° | 175.0° |
| CAF | CAE | NAD | CAC | 153.2° | 143.0° |
| CAF | CAE | NAD | H11 | 123.9° | 122.3° |
| CAF | CAE | NAD | H9 | 86.9° | 94.7° |
| CAE | CAF | H12 | H13 | 120.0° | 120.1° |
| CAE | CAF | H12 | H14 | 120.0° | 120.0° |
| CAE | CAF | H13 | H14 | 120.0° | 120.1° |
| CAF | CAE | CAA | H15 | 75.1° | 85.9° |
| NAD | CAC | CAI | H8 | 122.2° | 121.1° |
| CAC | NAD | CAE | H9 | 119.9° | 122.3° |
| NAD | CAC | CAI | CAJ | 118.9° | 141.5° |
| NAD | CAC | CAI | CAN | 60.6° | 38.6° |
| CAC | NAD | CAE | H11 | 82.9° | 94.7° |
| NAD | CAC | CAB | H17 | 91.9° | 96.1° |
| CAI | CAC | NAD | CAE | 117.1° | 118.4° |
| CAC | CAI | CAJ | CAN | 179.5° | 180.0° |
| CAC | CAI | CAJ | CAK | 179.0° | 180.0° |
| CAC | CAI | CAN | CAM | 179.0° | 180.0° |
| CAC | CAI | CAJ | H1 | 1.0° | 0.3° |
| CAC | CAI | CAN | H7 | 1.1° | 0.1° |
| CAI | CAC | NAD | H9 | 2.8° | 3.8° |
| CAI | CAC | CAB | H17 | 29.7° | 23.3° |
| CAE | NAD | CAC | H8 | 120.5° | 120.6° |
| NAD | CAE | CAF | H12 | 66.2° | 58.5° |
| NAD | CAE | CAF | H13 | 53.8° | 178.5° |
| NAD | CAE | CAF | H14 | 173.8° | 61.4° |
| NAD | CAE | CAA | H15 | 163.2° | 155.2° |
| CAI | CAJ | CAK | H1 | 180.0° | 179.7° |
| CAI | CAJ | CAK | CAL | 0.0° | 0.0° |
| CAJ | CAI | CAN | CAM | 0.5° | 0.0° |
| CAI | CAJ | CAK | H2 | 180.0° | 180.0° |
| CAJ | CAI | CAN | H7 | 179.4° | 180.0° |
| CAJ | CAI | CAC | H8 | 3.3° | 20.4° |
| CAK | CAJ | CAI | CAN | 0.5° | 0.0° |
| CAJ | CAK | CAL | H2 | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAM | 0.4° | 0.0° |
| CAJ | CAK | CAL | CAO | 179.9° | 180.0° |
| CAI | CAN | CAM | H7 | 180.0° | 180.0° |
| CAI | CAN | CAM | CAL | 0.1° | 0.0° |
| CAN | CAI | CAJ | H1 | 179.5° | 179.8° |
| CAI | CAN | CAM | H6 | 179.9° | 179.9° |
| CAN | CAI | CAC | H8 | 177.2° | 159.7° |
| CAK | CAL | CAM | CAN | 0.3° | 0.0° |
| CAK | CAL | CAM | CAO | 179.5° | 180.0° |
| CAL | CAK | CAJ | H1 | 180.0° | 179.8° |
| CAK | CAL | CAO | H3 | 90.3° | 90.0° |
| CAK | CAL | CAO | H4 | 149.7° | 150.0° |
| CAK | CAL | CAO | H5 | 29.7° | 30.0° |
| CAK | CAL | CAM | H6 | 179.6° | 179.9° |
| CAN | CAM | CAL | H6 | 180.0° | 179.9° |
| CAN | CAM | CAL | CAO | 179.8° | 180.0° |
| CAM | CAL | CAK | H2 | 179.6° | 180.0° |
| CAM | CAL | CAO | H3 | 90.3° | 90.0° |
| CAM | CAL | CAO | H4 | 29.7° | 30.0° |
| CAM | CAL | CAO | H5 | 149.7° | 150.1° |
| CAL | CAM | CAN | H7 | 179.9° | 180.0° |
| CAO | CAL | CAK | H2 | 0.1° | 0.0° |
| CAL | CAO | H3 | H4 | 120.0° | 120.0° |
| CAL | CAO | H3 | H5 | 120.0° | 120.0° |
| CAL | CAO | H4 | H5 | 120.0° | 120.0° |
| CAO | CAL | CAM | H6 | 0.2° | 0.0° |
| H1 | CAJ | CAK | H2 | 0.0° | 0.2° |
| H3 | CAO | H4 | H5 | 120.0° | 119.9° |
| H6 | CAM | CAN | H7 | 0.1° | 0.0° |
| H8 | CAC | NAD | H9 | 119.7° | 117.2° |
| H8 | CAC | CAB | H17 | 151.6° | 144.3° |
| H9 | NAD | CAE | H11 | 36.9° | 27.5° |
| H11 | CAE | CAF | H12 | 57.8° | 179.2° |
| H11 | CAE | CAF | H13 | 177.8° | 59.2° |
| H11 | CAE | CAF | H14 | 62.2° | 60.8° |
| H11 | CAE | CAA | H15 | 47.0° | 36.4° |
| H12 | CAF | H13 | H14 | 120.0° | 119.9° |
| H15 | CAA | OAH | H16 | 56.2° | 62.4° |
| H15 | CAA | CAB | H17 | 44.4° | 35.4° |
| H17 | CAB | OAG | H18 | 55.7° | 61.8° |
