AVJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | NBE | sing | 1.47Å | 1.46Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | NBE | sing | 1.47Å | 1.47Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | NBE | sing | 1.47Å | 1.44Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| OAH | CAX | doub | 1.21Å | 1.26Å | |
| OAL | CAX | sing | 1.34Å | 1.26Å | |
| CAM | NAT | sing | 1.34Å | 1.40Å | Aromatic |
| CAM | CAY | doub | 1.35Å | 1.37Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAP | CAY | sing | 1.51Å | 1.53Å | |
| CAP | CBC | sing | 1.53Å | 1.52Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| NAR | CAY | sing | 1.37Å | 1.38Å | Aromatic |
| NAR | CAZ | sing | 1.35Å | 1.38Å | Aromatic |
| NAR | HNAR | sing | 0.97Å | 1.00Å | |
| NAT | CAZ | doub | 1.30Å | 1.37Å | Aromatic |
| CAX | CBC | sing | 1.51Å | 1.50Å | |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| CBC | NBE | sing | 1.47Å | 1.46Å | |
| CBC | HBC | sing | 1.09Å | 1.10Å | |
| OAL | HOL | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NBE | CAA | HAA | 109.5° | 109.4° |
| NBE | CAA | HAAA | 109.5° | 109.5° |
| NBE | CAA | HAAB | 109.4° | 109.5° |
| CAA | NBE | CAB | 105.3° | 109.5° |
| CAA | NBE | CAC | 107.2° | 109.4° |
| CAA | NBE | CBC | 108.5° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| NBE | CAB | HAB | 109.5° | 109.5° |
| NBE | CAB | HABA | 109.5° | 109.4° |
| NBE | CAB | HABB | 109.5° | 109.5° |
| CAB | NBE | CAC | 109.6° | 109.5° |
| CAB | NBE | CBC | 112.6° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HABA | CAB | HABB | 109.4° | 109.5° |
| NBE | CAC | HAC | 109.5° | 109.5° |
| NBE | CAC | HACA | 109.5° | 109.5° |
| NBE | CAC | HACB | 109.5° | 109.4° |
| CAC | NBE | CBC | 113.2° | 109.4° |
| HAC | CAC | HACA | 109.5° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.4° |
| OAH | CAX | OAL | 119.2° | 120.1° |
| OAH | CAX | CBC | 121.1° | 119.9° |
| OAL | CAX | CBC | 119.7° | 120.0° |
| CAX | OAL | HOL | 109.5° | 117.0° |
| NAT | CAM | CAY | 106.9° | 108.0° |
| NAT | CAM | HAM | 126.6° | 126.1° |
| CAM | NAT | CAZ | 107.8° | 109.3° |
| CAY | CAM | HAM | 126.6° | 125.9° |
| CAM | CAY | CAP | 126.2° | 126.6° |
| CAM | CAY | NAR | 109.5° | 106.8° |
| CAY | CAP | CBC | 109.9° | 109.5° |
| CAY | CAP | HAP | 109.4° | 109.5° |
| CAY | CAP | HAPA | 109.4° | 109.4° |
| CAP | CAY | NAR | 124.3° | 126.6° |
| CBC | CAP | HAP | 109.4° | 109.5° |
| CBC | CAP | HAPA | 109.3° | 109.5° |
| CAP | CBC | CAX | 107.4° | 109.5° |
| CAP | CBC | NBE | 112.7° | 109.4° |
| CAP | CBC | HBC | 107.8° | 109.5° |
| HAP | CAP | HAPA | 109.5° | 109.5° |
| CAY | NAR | CAZ | 106.7° | 107.3° |
| CAY | NAR | HNAR | 126.6° | 126.4° |
| CAZ | NAR | HNAR | 126.7° | 126.4° |
| NAR | CAZ | NAT | 109.1° | 108.6° |
| NAR | CAZ | HAZ | 125.4° | 125.7° |
| NAT | CAZ | HAZ | 125.5° | 125.7° |
| CAX | CBC | NBE | 112.4° | 109.5° |
| CAX | CBC | HBC | 107.9° | 109.5° |
| NBE | CBC | HBC | 108.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NBE | CAA | HAA | HAAA | 120.0° | 120.0° |
| NBE | CAA | HAA | HAAB | 120.0° | 120.0° |
| NBE | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | NBE | CAB | CAC | 115.0° | 120.0° |
| CAA | NBE | CAB | CBC | 118.1° | 120.1° |
| CAA | NBE | CAB | HAB | 180.0° | 75.3° |
| CAA | NBE | CAB | HABA | 60.0° | 164.7° |
| CAA | NBE | CAB | HABB | 60.0° | 44.7° |
| CAA | NBE | CAC | CBC | 119.6° | 120.0° |
| CAA | NBE | CAC | HAC | 180.0° | 69.0° |
| CAA | NBE | CAC | HACA | 60.0° | 170.9° |
| CAA | NBE | CAC | HACB | 60.0° | 51.0° |
| CAA | NBE | CBC | CAP | 178.2° | 76.3° |
| CAA | NBE | CBC | CAX | 56.7° | 163.7° |
| CAA | NBE | CBC | HBC | 62.5° | 43.7° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | NBE | CAB | 180.0° | 43.9° |
| HAA | CAA | NBE | CAC | 63.3° | 163.9° |
| HAA | CAA | NBE | CBC | 59.2° | 76.1° |
| HAAA | CAA | NBE | CAB | 60.0° | 163.9° |
| HAAA | CAA | NBE | CAC | 56.7° | 76.1° |
| HAAA | CAA | NBE | CBC | 179.2° | 43.8° |
| HAAB | CAA | NBE | CAB | 60.0° | 76.1° |
| HAAB | CAA | NBE | CAC | 176.7° | 44.0° |
| HAAB | CAA | NBE | CBC | 60.8° | 163.9° |
| NBE | CAB | HAB | HABA | 120.0° | 120.0° |
| NBE | CAB | HAB | HABB | 120.0° | 120.0° |
| NBE | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | NBE | CAC | CBC | 126.5° | 120.0° |
| CAB | NBE | CAC | HAC | 66.2° | 170.9° |
| CAB | NBE | CAC | HACA | 53.8° | 50.9° |
| CAB | NBE | CAC | HACB | 173.8° | 69.0° |
| CAB | NBE | CBC | CAP | 65.6° | 43.8° |
| CAB | NBE | CBC | CAX | 172.9° | 76.2° |
| CAB | NBE | CBC | HBC | 53.7° | 163.8° |
| HAB | CAB | HABA | HABB | 119.9° | 120.0° |
| HAB | CAB | NBE | CAC | 65.0° | 44.7° |
| HAB | CAB | NBE | CBC | 61.9° | 164.7° |
| HABA | CAB | NBE | CAC | 175.0° | 75.3° |
| HABA | CAB | NBE | CBC | 58.1° | 44.7° |
| HABB | CAB | NBE | CAC | 55.0° | 164.7° |
| HABB | CAB | NBE | CBC | 178.1° | 75.3° |
| NBE | CAC | HAC | HACA | 120.0° | 120.0° |
| NBE | CAC | HAC | HACB | 120.0° | 120.0° |
| NBE | CAC | HACA | HACB | 120.0° | 120.0° |
| CAC | NBE | CBC | CAP | 59.4° | 163.8° |
| CAC | NBE | CBC | CAX | 62.1° | 43.8° |
| CAC | NBE | CBC | HBC | 178.6° | 76.2° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
| HAC | CAC | NBE | CBC | 60.4° | 50.9° |
| HACA | CAC | NBE | CBC | 179.6° | 69.1° |
| HACB | CAC | NBE | CBC | 59.6° | 170.9° |
| OAH | CAX | OAL | CBC | 179.0° | 180.0° |
| OAH | CAX | CBC | CAP | 55.7° | 80.5° |
| OAH | CAX | CBC | NBE | 68.7° | 39.5° |
| OAH | CAX | CBC | HBC | 171.7° | 159.5° |
| OAH | CAX | OAL | HOL | 0.0° | 0.0° |
| OAL | CAX | CBC | CAP | 123.3° | 99.5° |
| OAL | CAX | CBC | NBE | 112.2° | 140.6° |
| OAL | CAX | CBC | HBC | 7.4° | 20.5° |
| NAT | CAM | CAY | HAM | 180.0° | 179.7° |
| NAT | CAM | CAY | CAP | 179.5° | 180.0° |
| NAT | CAM | CAY | NAR | 0.9° | 0.0° |
| CAM | NAT | CAZ | NAR | 0.0° | 0.0° |
| CAM | NAT | CAZ | HAZ | 180.0° | 180.0° |
| CAM | CAY | CAP | NAR | 179.6° | 180.0° |
| CAM | CAY | CAP | CBC | 122.8° | 121.1° |
| CAM | CAY | CAP | HAP | 2.7° | 118.9° |
| CAM | CAY | CAP | HAPA | 117.1° | 1.1° |
| CAM | CAY | NAR | CAZ | 0.9° | 0.0° |
| CAM | CAY | NAR | HNAR | 179.1° | 180.0° |
| CAY | CAM | NAT | CAZ | 0.5° | 0.0° |
| HAM | CAM | CAY | CAP | 0.5° | 0.3° |
| HAM | CAM | CAY | NAR | 179.2° | 179.7° |
| HAM | CAM | NAT | CAZ | 179.5° | 179.7° |
| CAY | CAP | CBC | HAP | 120.1° | 120.0° |
| CAY | CAP | CBC | HAPA | 120.1° | 120.0° |
| CAY | CAP | HAP | HAPA | 119.8° | 120.0° |
| CAP | CAY | NAR | CAZ | 179.5° | 180.0° |
| CAP | CAY | NAR | HNAR | 0.5° | 0.1° |
| CAY | CAP | CBC | CAX | 60.5° | 178.1° |
| CAY | CAP | CBC | NBE | 175.1° | 61.9° |
| CAY | CAP | CBC | HBC | 55.5° | 58.1° |
| CBC | CAP | HAP | HAPA | 119.8° | 120.0° |
| CBC | CAP | CAY | NAR | 57.6° | 58.9° |
| CAP | CBC | CAX | NBE | 124.5° | 120.0° |
| CAP | CBC | CAX | HBC | 115.9° | 120.0° |
| CAP | CBC | NBE | HBC | 119.3° | 120.0° |
| HAP | CAP | CAY | NAR | 177.7° | 61.2° |
| HAP | CAP | CBC | CAX | 59.6° | 58.1° |
| HAP | CAP | CBC | NBE | 64.8° | 178.1° |
| HAP | CAP | CBC | HBC | 175.6° | 61.9° |
| HAPA | CAP | CAY | NAR | 62.5° | 178.9° |
| HAPA | CAP | CBC | CAX | 179.4° | 61.9° |
| HAPA | CAP | CBC | NBE | 55.1° | 58.1° |
| HAPA | CAP | CBC | HBC | 64.6° | 178.1° |
| CAY | NAR | CAZ | HNAR | 180.0° | 179.9° |
| CAY | NAR | CAZ | NAT | 0.5° | 0.0° |
| CAY | NAR | CAZ | HAZ | 179.5° | 180.0° |
| NAR | CAZ | NAT | HAZ | 180.0° | 180.0° |
| HNAR | NAR | CAZ | NAT | 179.5° | 180.0° |
| HNAR | NAR | CAZ | HAZ | 0.5° | 0.0° |
| CAX | CBC | NBE | HBC | 119.2° | 120.0° |
| CBC | CAX | OAL | HOL | 179.1° | 180.0° |
