NKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | CAN | sing | 1.74Å | 1.73Å | |
| OAA | CAM | doub | 1.22Å | 1.24Å | |
| CAC | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAE | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAJ | sing | 1.38Å | 1.37Å | Aromatic |
| CAF | CAN | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| NAK | CAM | sing | 1.35Å | 1.37Å | |
| NAK | CAR | sing | 1.46Å | 1.50Å | |
| NAL | CAP | sing | 1.39Å | 1.38Å | |
| NAL | CAR | sing | 1.47Å | 1.46Å | |
| CAM | CAQ | sing | 1.47Å | 1.42Å | |
| CAO | CAR | sing | 1.51Å | 1.41Å | |
| CAP | CAQ | sing | 1.41Å | 1.40Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAK | HNAK | sing | 0.97Å | 1.00Å | |
| NAL | HNAL | sing | 0.97Å | 1.00Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | CAN | CAE | 120.6° | 120.0° |
| CL | CAN | CAF | 119.1° | 120.0° |
| OAA | CAM | NAK | 116.9° | 120.4° |
| OAA | CAM | CAQ | 123.5° | 120.4° |
| CAD | CAC | CAG | 118.7° | 120.5° |
| CAC | CAD | CAH | 121.5° | 120.5° |
| CAD | CAC | HAC | 120.6° | 119.7° |
| CAC | CAD | HAD | 119.2° | 119.8° |
| CAC | CAG | CAP | 119.5° | 119.7° |
| CAG | CAC | HAC | 120.6° | 119.7° |
| CAC | CAG | HAG | 120.2° | 120.1° |
| CAD | CAH | CAQ | 120.3° | 119.5° |
| CAH | CAD | HAD | 119.2° | 119.7° |
| CAD | CAH | HAH | 119.8° | 120.2° |
| CAI | CAE | CAN | 119.5° | 120.0° |
| CAE | CAI | CAO | 120.5° | 120.0° |
| CAI | CAE | HAE | 120.3° | 120.0° |
| CAE | CAI | HAI | 119.8° | 120.0° |
| CAE | CAN | CAF | 120.3° | 120.0° |
| CAN | CAE | HAE | 120.3° | 120.0° |
| CAJ | CAF | CAN | 120.4° | 120.0° |
| CAF | CAJ | CAO | 120.4° | 120.0° |
| CAJ | CAF | HAF | 119.8° | 119.9° |
| CAF | CAJ | HAJ | 119.8° | 120.0° |
| CAN | CAF | HAF | 119.8° | 120.0° |
| CAG | CAP | NAL | 118.7° | 122.0° |
| CAG | CAP | CAQ | 122.3° | 120.0° |
| CAP | CAG | HAG | 120.3° | 120.2° |
| CAH | CAQ | CAM | 121.8° | 121.8° |
| CAH | CAQ | CAP | 117.6° | 119.8° |
| CAQ | CAH | HAH | 119.9° | 120.2° |
| CAI | CAO | CAJ | 118.9° | 120.0° |
| CAI | CAO | CAR | 121.4° | 120.0° |
| CAO | CAI | HAI | 119.7° | 120.0° |
| CAJ | CAO | CAR | 119.5° | 120.0° |
| CAO | CAJ | HAJ | 119.8° | 120.0° |
| CAM | NAK | CAR | 118.4° | 121.3° |
| NAK | CAM | CAQ | 118.9° | 119.2° |
| CAM | NAK | HNAK | 120.8° | 119.3° |
| NAK | CAR | NAL | 110.5° | 110.3° |
| NAK | CAR | CAO | 116.8° | 109.3° |
| CAR | NAK | HNAK | 120.8° | 119.4° |
| NAK | CAR | HAR | 103.7° | 109.4° |
| CAP | NAL | CAR | 116.7° | 118.5° |
| NAL | CAP | CAQ | 119.0° | 118.1° |
| CAP | NAL | HNAL | 107.6° | 120.8° |
| NAL | CAR | CAO | 115.5° | 109.4° |
| CAR | NAL | HNAL | 107.7° | 120.7° |
| NAL | CAR | HAR | 104.0° | 109.3° |
| CAM | CAQ | CAP | 120.6° | 118.4° |
| CAO | CAR | HAR | 104.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | CAN | CAE | CAI | 178.6° | 180.0° |
| CL | CAN | CAE | CAF | 178.6° | 179.9° |
| CL | CAN | CAF | CAJ | 179.0° | 180.0° |
| CL | CAN | CAE | HAE | 1.4° | 0.3° |
| CL | CAN | CAF | HAF | 1.0° | 0.0° |
| OAA | CAM | CAQ | CAH | 17.8° | 13.6° |
| OAA | CAM | NAK | CAQ | 170.8° | 179.9° |
| OAA | CAM | NAK | CAR | 176.9° | 176.3° |
| OAA | CAM | CAQ | CAP | 161.6° | 166.3° |
| OAA | CAM | NAK | HNAK | 3.1° | 3.7° |
| CAD | CAC | CAG | HAC | 180.0° | 179.8° |
| CAC | CAD | CAH | HAD | 180.0° | 180.0° |
| CAD | CAC | CAG | CAP | 0.6° | 0.0° |
| CAC | CAD | CAH | CAQ | 0.5° | 0.0° |
| CAD | CAC | CAG | HAG | 179.4° | 180.0° |
| CAC | CAD | CAH | HAH | 179.5° | 180.0° |
| CAG | CAC | CAD | CAH | 1.2° | 0.1° |
| CAC | CAG | CAP | HAG | 180.0° | 180.0° |
| CAC | CAG | CAP | NAL | 179.5° | 179.6° |
| CAC | CAG | CAP | CAQ | 0.6° | 0.2° |
| CAG | CAC | CAD | HAD | 178.8° | 179.9° |
| CAD | CAH | CAQ | HAH | 180.0° | 180.0° |
| CAD | CAH | CAQ | CAM | 178.8° | 179.7° |
| CAD | CAH | CAQ | CAP | 0.7° | 0.1° |
| CAH | CAD | CAC | HAC | 178.9° | 179.9° |
| CAI | CAE | CAN | HAE | 180.0° | 179.7° |
| CAI | CAE | CAN | CAF | 0.0° | 0.0° |
| CAE | CAI | CAO | HAI | 180.0° | 180.0° |
| CAE | CAI | CAO | CAJ | 0.8° | 0.0° |
| CAE | CAI | CAO | CAR | 175.5° | 180.0° |
| CAE | CAN | CAF | CAJ | 0.4° | 0.0° |
| CAN | CAE | CAI | CAO | 0.2° | 0.0° |
| CAE | CAN | CAF | HAF | 179.6° | 180.0° |
| CAN | CAE | CAI | HAI | 179.8° | 180.0° |
| CAJ | CAF | CAN | HAF | 180.0° | 180.0° |
| CAF | CAJ | CAO | CAI | 1.1° | 0.0° |
| CAF | CAJ | CAO | HAJ | 180.0° | 180.0° |
| CAF | CAJ | CAO | CAR | 175.9° | 180.0° |
| CAN | CAF | CAJ | CAO | 1.0° | 0.0° |
| CAF | CAN | CAE | HAE | 180.0° | 179.8° |
| CAN | CAF | CAJ | HAJ | 179.0° | 180.0° |
| CAG | CAP | CAQ | CAH | 1.2° | 0.3° |
| CAG | CAP | NAL | CAQ | 178.9° | 179.8° |
| CAG | CAP | NAL | CAR | 152.9° | 150.2° |
| CAG | CAP | CAQ | CAM | 178.2° | 179.6° |
| CAP | CAG | CAC | HAC | 179.4° | 179.8° |
| CAG | CAP | NAL | HNAL | 86.0° | 29.8° |
| CAH | CAQ | CAM | NAK | 172.1° | 166.4° |
| CAH | CAQ | CAP | NAL | 179.9° | 179.6° |
| CAH | CAQ | CAM | CAP | 179.4° | 179.8° |
| CAQ | CAH | CAD | HAD | 179.5° | 180.0° |
| CAI | CAO | CAJ | CAR | 174.8° | 180.0° |
| CAI | CAO | CAR | NAK | 154.2° | 30.0° |
| CAI | CAO | CAR | NAL | 21.7° | 150.8° |
| CAO | CAI | CAE | HAE | 179.8° | 179.8° |
| CAI | CAO | CAJ | HAJ | 178.8° | 180.0° |
| CAI | CAO | CAR | HAR | 92.0° | 89.6° |
| CAJ | CAO | CAR | NAK | 31.1° | 150.0° |
| CAJ | CAO | CAR | NAL | 163.6° | 29.1° |
| CAO | CAJ | CAF | HAF | 179.0° | 180.0° |
| CAJ | CAO | CAI | HAI | 179.2° | 180.0° |
| CAJ | CAO | CAR | HAR | 82.7° | 90.4° |
| CAM | NAK | CAR | HNAK | 180.0° | 180.0° |
| CAM | NAK | CAR | NAL | 38.4° | 30.9° |
| CAM | NAK | CAR | CAO | 173.1° | 89.3° |
| NAK | CAM | CAQ | CAP | 8.5° | 13.8° |
| CAM | NAK | CAR | HAR | 72.5° | 151.2° |
| NAK | CAR | NAL | CAP | 46.0° | 44.3° |
| NAK | CAR | NAL | CAO | 135.4° | 120.2° |
| NAK | CAR | NAL | HAR | 110.7° | 120.3° |
| CAR | NAK | CAM | CAQ | 12.3° | 3.7° |
| NAK | CAR | CAO | HAR | 113.8° | 119.6° |
| NAK | CAR | NAL | HNAL | 75.0° | 135.6° |
| CAP | NAL | CAR | HNAL | 121.0° | 180.0° |
| NAL | CAP | CAQ | CAM | 0.7° | 0.6° |
| CAP | NAL | CAR | CAO | 178.6° | 75.9° |
| NAL | CAP | CAG | HAG | 0.5° | 0.3° |
| CAP | NAL | CAR | HAR | 64.6° | 164.6° |
| NAL | CAR | CAO | HAR | 113.7° | 119.6° |
| CAR | NAL | CAP | CAQ | 28.2° | 29.6° |
| NAL | CAR | NAK | HNAK | 141.7° | 149.1° |
| CAM | CAQ | CAH | HAH | 1.2° | 0.3° |
| CAQ | CAM | NAK | HNAK | 167.7° | 176.3° |
| CAR | CAO | CAI | HAI | 4.5° | 0.1° |
| CAR | CAO | CAJ | HAJ | 4.0° | 0.0° |
| CAO | CAR | NAK | HNAK | 6.9° | 90.7° |
| CAO | CAR | NAL | HNAL | 60.4° | 104.1° |
| CAQ | CAP | CAG | HAG | 179.4° | 179.8° |
| CAP | CAQ | CAH | HAH | 179.3° | 179.9° |
| CAQ | CAP | NAL | HNAL | 92.9° | 150.3° |
| HAC | CAC | CAD | HAD | 1.1° | 0.1° |
| HAC | CAC | CAG | HAG | 0.6° | 0.2° |
| HAD | CAD | CAH | HAH | 0.5° | 0.0° |
| HAE | CAE | CAI | HAI | 0.2° | 0.2° |
| HAF | CAF | CAJ | HAJ | 1.0° | 0.0° |
| HNAK | NAK | CAR | HAR | 107.4° | 28.8° |
| HNAL | NAL | CAR | HAR | 174.3° | 15.4° |
