KAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | CBG | sing | 1.51Å | 1.49Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| CBG | CBC | sing | 1.53Å | 1.50Å | |
| CBC | CBE | sing | 1.53Å | 1.50Å | |
| CBE | N | sing | 1.46Å | 1.44Å | |
| N | CBS | sing | 1.35Å | 1.32Å | |
| CBS | OAE | doub | 1.22Å | 1.24Å | |
| CBS | CBW | sing | 1.48Å | 1.39Å | |
| CBW | CAU | doub | 1.40Å | 1.39Å | Aromatic |
| CBW | CAT | sing | 1.40Å | 1.37Å | Aromatic |
| CAT | CAP | doub | 1.38Å | 1.38Å | Aromatic |
| CAP | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAU | sing | 1.38Å | 1.38Å | Aromatic |
| CBG | H44 | sing | 1.09Å | 1.10Å | |
| CBG | H45 | sing | 1.09Å | 1.10Å | |
| CBC | H46 | sing | 1.09Å | 1.10Å | |
| CBC | H47 | sing | 1.09Å | 1.10Å | |
| CBE | H48 | sing | 1.09Å | 1.10Å | |
| CBE | H49 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CAT | H51 | sing | 1.08Å | 1.08Å | |
| CAP | H52 | sing | 1.08Å | 1.08Å | |
| CAM | H53 | sing | 1.08Å | 1.08Å | |
| CAQ | H54 | sing | 1.08Å | 1.08Å | |
| CAU | H55 | sing | 1.08Å | 1.08Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBG | C | O | 122.0° | 120.0° |
| C | CBG | CBC | 106.6° | 109.4° |
| C | CBG | H44 | 110.2° | 109.4° |
| C | CBG | H45 | 110.2° | 109.5° |
| CBG | C | OXT | 111.8° | 120.0° |
| O | C | OXT | 125.7° | 120.0° |
| CBG | CBC | CBE | 103.4° | 109.5° |
| CBC | CBG | H44 | 110.2° | 109.5° |
| CBC | CBG | H45 | 110.2° | 109.5° |
| CBG | CBC | H46 | 111.0° | 109.5° |
| CBG | CBC | H47 | 111.0° | 109.5° |
| CBC | CBE | N | 111.3° | 109.5° |
| CBE | CBC | H46 | 111.0° | 109.4° |
| CBE | CBC | H47 | 111.0° | 109.5° |
| CBC | CBE | H48 | 109.0° | 109.4° |
| CBC | CBE | H49 | 109.0° | 109.4° |
| CBE | N | CBS | 113.2° | 120.0° |
| N | CBE | H48 | 109.0° | 109.5° |
| N | CBE | H49 | 109.0° | 109.5° |
| CBE | N | H | 123.4° | 120.0° |
| N | CBS | OAE | 120.4° | 120.0° |
| N | CBS | CBW | 117.5° | 120.0° |
| CBS | N | H | 123.4° | 120.0° |
| OAE | CBS | CBW | 122.1° | 120.0° |
| CBS | CBW | CAU | 118.0° | 120.1° |
| CBS | CBW | CAT | 121.8° | 120.2° |
| CAU | CBW | CAT | 120.1° | 119.7° |
| CBW | CAU | CAQ | 120.7° | 119.9° |
| CBW | CAU | H55 | 119.7° | 120.1° |
| CBW | CAT | CAP | 119.4° | 119.9° |
| CBW | CAT | H51 | 120.3° | 120.1° |
| CAT | CAP | CAM | 121.2° | 120.2° |
| CAP | CAT | H51 | 120.3° | 120.1° |
| CAT | CAP | H52 | 119.4° | 119.9° |
| CAP | CAM | CAQ | 119.4° | 120.3° |
| CAM | CAP | H52 | 119.4° | 119.9° |
| CAP | CAM | H53 | 120.3° | 119.9° |
| CAM | CAQ | CAU | 119.3° | 120.1° |
| CAQ | CAM | H53 | 120.3° | 119.8° |
| CAM | CAQ | H54 | 120.4° | 119.9° |
| CAU | CAQ | H54 | 120.4° | 120.0° |
| CAQ | CAU | H55 | 119.6° | 120.0° |
| H44 | CBG | H45 | 109.5° | 109.5° |
| H46 | CBC | H47 | 109.5° | 109.5° |
| H48 | CBE | H49 | 109.4° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBG | C | O | OXT | 170.6° | 179.8° |
| C | CBG | CBC | H44 | 119.5° | 119.9° |
| C | CBG | CBC | H45 | 119.5° | 120.0° |
| C | CBG | CBC | CBE | 94.8° | 180.0° |
| C | CBG | H44 | H45 | 121.3° | 120.0° |
| C | CBG | CBC | H46 | 24.3° | 60.1° |
| C | CBG | CBC | H47 | 146.2° | 60.0° |
| CBG | C | OXT | HXT | 171.5° | 180.0° |
| O | C | CBG | CBC | 14.9° | 0.1° |
| O | C | CBG | H44 | 104.6° | 120.0° |
| O | C | CBG | H45 | 134.5° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.2° |
| CBG | CBC | CBE | H46 | 119.0° | 120.0° |
| CBG | CBC | CBE | H47 | 119.0° | 120.1° |
| CBG | CBC | CBE | N | 126.9° | 180.0° |
| CBC | CBG | H44 | H45 | 121.4° | 120.1° |
| CBG | CBC | H46 | H47 | 122.8° | 120.1° |
| CBG | CBC | CBE | H48 | 112.8° | 60.0° |
| CBG | CBC | CBE | H49 | 6.6° | 60.0° |
| CBC | CBG | C | OXT | 173.3° | 179.7° |
| CBC | CBE | N | H48 | 120.3° | 120.0° |
| CBC | CBE | N | H49 | 120.3° | 120.0° |
| CBC | CBE | N | CBS | 160.7° | 180.0° |
| CBE | CBC | CBG | H44 | 145.7° | 60.1° |
| CBE | CBC | CBG | H45 | 24.8° | 60.0° |
| CBE | CBC | H46 | H47 | 122.8° | 120.0° |
| CBC | CBE | H48 | H49 | 119.2° | 120.0° |
| CBC | CBE | N | H | 19.3° | 0.0° |
| CBE | N | CBS | H | 180.0° | 180.0° |
| CBE | N | CBS | OAE | 0.5° | 0.0° |
| CBE | N | CBS | CBW | 178.4° | 180.0° |
| N | CBE | CBC | H46 | 7.9° | 60.0° |
| N | CBE | CBC | H47 | 114.0° | 60.0° |
| N | CBE | H48 | H49 | 119.2° | 120.0° |
| N | CBS | OAE | CBW | 177.8° | 179.9° |
| N | CBS | CBW | CAU | 171.4° | 180.0° |
| N | CBS | CBW | CAT | 6.4° | 0.2° |
| CBS | N | CBE | H48 | 79.1° | 60.0° |
| CBS | N | CBE | H49 | 40.4° | 60.0° |
| OAE | CBS | CBW | CAU | 6.5° | 0.1° |
| OAE | CBS | CBW | CAT | 175.8° | 179.7° |
| OAE | CBS | N | H | 179.5° | 180.0° |
| CBS | CBW | CAU | CAT | 177.8° | 179.8° |
| CBS | CBW | CAT | CAP | 179.1° | 180.0° |
| CBS | CBW | CAU | CAQ | 178.6° | 179.7° |
| CBW | CBS | N | H | 1.6° | 0.0° |
| CBS | CBW | CAT | H51 | 0.9° | 0.0° |
| CBS | CBW | CAU | H55 | 1.4° | 0.0° |
| CAU | CBW | CAT | CAP | 1.4° | 0.2° |
| CBW | CAU | CAQ | CAM | 0.0° | 0.6° |
| CBW | CAU | CAQ | H55 | 180.0° | 179.7° |
| CAU | CBW | CAT | H51 | 178.6° | 179.8° |
| CBW | CAU | CAQ | H54 | 180.0° | 179.7° |
| CBW | CAT | CAP | H51 | 180.0° | 180.0° |
| CBW | CAT | CAP | CAM | 1.1° | 0.1° |
| CAT | CBW | CAU | CAQ | 0.9° | 0.6° |
| CBW | CAT | CAP | H52 | 178.9° | 180.0° |
| CAT | CBW | CAU | H55 | 179.1° | 179.7° |
| CAT | CAP | CAM | H52 | 180.0° | 179.9° |
| CAT | CAP | CAM | CAQ | 0.2° | 0.0° |
| CAT | CAP | CAM | H53 | 179.8° | 179.9° |
| CAP | CAM | CAQ | H53 | 180.0° | 179.9° |
| CAP | CAM | CAQ | CAU | 0.4° | 0.3° |
| CAM | CAP | CAT | H51 | 178.9° | 179.9° |
| CAP | CAM | CAQ | H54 | 179.7° | 180.0° |
| CAM | CAQ | CAU | H54 | 180.0° | 179.7° |
| CAQ | CAM | CAP | H52 | 179.8° | 179.9° |
| CAM | CAQ | CAU | H55 | 180.0° | 179.7° |
| CAU | CAQ | CAM | H53 | 179.6° | 179.7° |
| H44 | CBG | CBC | H46 | 95.3° | NaN° |
| H44 | CBG | CBC | H47 | 26.7° | 60.0° |
| H44 | CBG | C | OXT | 67.1° | 59.7° |
| H45 | CBG | CBC | H46 | 143.8° | 59.9° |
| H45 | CBG | CBC | H47 | 94.3° | 180.0° |
| H45 | CBG | C | OXT | 53.7° | 60.3° |
| H46 | CBC | CBE | H48 | 128.2° | 180.0° |
| H46 | CBC | CBE | H49 | 112.4° | 60.0° |
| H47 | CBC | CBE | H48 | 6.3° | 60.0° |
| H47 | CBC | CBE | H49 | 125.7° | 180.0° |
| H48 | CBE | N | H | 100.9° | 120.0° |
| H49 | CBE | N | H | 139.6° | 120.0° |
| H51 | CAT | CAP | H52 | 1.0° | 0.0° |
| H52 | CAP | CAM | H53 | 0.1° | 0.0° |
| H53 | CAM | CAQ | H54 | 0.4° | 0.1° |
| H54 | CAQ | CAU | H55 | 0.0° | 0.0° |
