BAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAJ | sing | 1.43Å | 1.38Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å | |
| CAJ | CAK | sing | 1.53Å | 1.48Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.12Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.12Å | |
| CAK | OAO | sing | 1.43Å | 1.34Å | |
| CAK | HAK1 | sing | 1.09Å | 1.11Å | |
| CAK | HAK2 | sing | 1.09Å | 1.12Å | |
| OAO | CAM | sing | 1.43Å | 1.34Å | |
| CAM | NAT | sing | 1.46Å | 1.36Å | |
| CAM | HAM1 | sing | 1.09Å | 1.12Å | |
| CAM | HAM2 | sing | 1.09Å | 1.12Å | |
| NAT | CAS | sing | 1.35Å | 1.46Å | Aromatic |
| NAT | CAI | sing | 1.37Å | 1.44Å | Aromatic |
| CAS | OAB | doub | 1.22Å | 1.24Å | |
| CAS | NAN | sing | 1.35Å | 1.42Å | Aromatic |
| NAN | CAR | sing | 1.35Å | 1.42Å | Aromatic |
| NAN | HAN | sing | 0.97Å | 1.02Å | |
| CAR | OAA | doub | 1.22Å | 1.24Å | |
| CAR | CAQ | sing | 1.42Å | 1.44Å | Aromatic |
| CAI | CAQ | doub | 1.35Å | 1.41Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.10Å | |
| CAQ | CAL | sing | 1.51Å | 1.58Å | |
| CAL | CG | sing | 1.51Å | 1.53Å | |
| CAL | HAL1 | sing | 1.09Å | 1.11Å | |
| CAL | HAL2 | sing | 1.09Å | 1.12Å | |
| CG | CD2 | doub | 1.38Å | 1.45Å | Aromatic |
| CG | CD1 | sing | 1.38Å | 1.44Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.45Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | doub | 1.38Å | 1.44Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | CE1 | sing | 1.38Å | 1.44Å | Aromatic |
| CZ | HZ | sing | 1.08Å | 1.10Å | |
| CE1 | CD1 | doub | 1.38Å | 1.43Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | OAC | HAC | 123.9° | 106.8° |
| OAC | CAJ | CAK | 124.0° | 109.4° |
| OAC | CAJ | HAJ1 | 107.1° | 109.5° |
| OAC | CAJ | HAJ2 | 107.1° | 109.5° |
| CAK | CAJ | HAJ1 | 107.1° | 109.5° |
| CAK | CAJ | HAJ2 | 107.1° | 109.5° |
| CAJ | CAK | OAO | 122.7° | 109.5° |
| CAJ | CAK | HAK1 | 107.5° | 109.5° |
| CAJ | CAK | HAK2 | 107.5° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 102.5° | 109.5° |
| OAO | CAK | HAK1 | 107.5° | 109.4° |
| OAO | CAK | HAK2 | 107.5° | 109.5° |
| CAK | OAO | CAM | 105.3° | 106.8° |
| HAK1 | CAK | HAK2 | 102.2° | 109.5° |
| OAO | CAM | NAT | 127.8° | 109.5° |
| OAO | CAM | HAM1 | 105.8° | 109.5° |
| OAO | CAM | HAM2 | 105.8° | 109.5° |
| NAT | CAM | HAM1 | 105.8° | 109.5° |
| NAT | CAM | HAM2 | 105.8° | 109.5° |
| CAM | NAT | CAS | 123.2° | 119.7° |
| CAM | NAT | CAI | 116.7° | 119.7° |
| HAM1 | CAM | HAM2 | 103.5° | 109.5° |
| CAS | NAT | CAI | 120.1° | 120.6° |
| NAT | CAS | OAB | 123.6° | 119.5° |
| NAT | CAS | NAN | 116.8° | 120.9° |
| NAT | CAI | CAQ | 122.5° | 119.7° |
| NAT | CAI | HAI | 120.0° | 120.1° |
| OAB | CAS | NAN | 119.4° | 119.5° |
| CAS | NAN | CAR | 122.3° | 120.3° |
| CAS | NAN | HAN | 118.8° | 119.9° |
| CAR | NAN | HAN | 118.9° | 119.8° |
| NAN | CAR | OAA | 117.9° | 120.3° |
| NAN | CAR | CAQ | 121.1° | 119.4° |
| OAA | CAR | CAQ | 121.0° | 120.3° |
| CAR | CAQ | CAI | 117.1° | 119.1° |
| CAR | CAQ | CAL | 122.3° | 120.4° |
| CAQ | CAI | HAI | 117.5° | 120.2° |
| CAI | CAQ | CAL | 120.3° | 120.4° |
| CAQ | CAL | CG | 112.9° | 109.5° |
| CAQ | CAL | HAL1 | 110.9° | 109.5° |
| CAQ | CAL | HAL2 | 110.9° | 109.5° |
| CG | CAL | HAL1 | 111.0° | 109.5° |
| CG | CAL | HAL2 | 110.9° | 109.4° |
| CAL | CG | CD2 | 121.0° | 120.0° |
| CAL | CG | CD1 | 119.2° | 120.0° |
| HAL1 | CAL | HAL2 | 99.4° | 109.5° |
| CD2 | CG | CD1 | 119.8° | 120.0° |
| CG | CD2 | CE2 | 120.3° | 120.0° |
| CG | CD2 | HD2 | 120.1° | 120.0° |
| CG | CD1 | CE1 | 119.7° | 120.0° |
| CG | CD1 | HD1 | 120.6° | 120.0° |
| CE2 | CD2 | HD2 | 119.6° | 120.0° |
| CD2 | CE2 | CZ | 119.2° | 120.0° |
| CD2 | CE2 | HE2 | 120.5° | 120.1° |
| CZ | CE2 | HE2 | 120.3° | 119.9° |
| CE2 | CZ | CE1 | 120.1° | 120.0° |
| CE2 | CZ | HZ | 119.9° | 120.0° |
| CE1 | CZ | HZ | 120.0° | 119.9° |
| CZ | CE1 | CD1 | 120.9° | 120.0° |
| CZ | CE1 | HE1 | 120.1° | 120.0° |
| CD1 | CE1 | HE1 | 119.0° | 120.0° |
| CE1 | CD1 | HD1 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAJ | CAK | HAJ1 | 125.3° | 120.0° |
| OAC | CAJ | CAK | HAJ2 | 125.3° | 120.0° |
| OAC | CAJ | HAJ1 | HAJ2 | 112.6° | 120.0° |
| OAC | CAJ | CAK | OAO | 22.4° | 65.0° |
| OAC | CAJ | CAK | HAK1 | 102.9° | 175.0° |
| OAC | CAJ | CAK | HAK2 | 147.7° | 55.0° |
| HAC | OAC | CAJ | CAK | 180.0° | 180.0° |
| HAC | OAC | CAJ | HAJ1 | 54.7° | 60.0° |
| HAC | OAC | CAJ | HAJ2 | 54.7° | 60.0° |
| CAK | CAJ | HAJ1 | HAJ2 | 112.5° | 120.0° |
| CAJ | CAK | OAO | HAK1 | 125.3° | 120.0° |
| CAJ | CAK | OAO | HAK2 | 125.3° | 120.0° |
| CAJ | CAK | HAK1 | HAK2 | 113.0° | 120.0° |
| CAJ | CAK | OAO | CAM | 131.1° | 174.9° |
| HAJ1 | CAJ | CAK | OAO | 147.7° | 54.9° |
| HAJ1 | CAJ | CAK | HAK1 | 22.5° | 65.0° |
| HAJ1 | CAJ | CAK | HAK2 | 87.0° | 175.0° |
| HAJ2 | CAJ | CAK | OAO | 102.9° | 175.0° |
| HAJ2 | CAJ | CAK | HAK1 | 131.8° | 55.0° |
| HAJ2 | CAJ | CAK | HAK2 | 22.4° | 65.0° |
| OAO | CAK | HAK1 | HAK2 | 113.0° | 120.0° |
| CAK | OAO | CAM | NAT | 83.2° | 78.0° |
| CAK | OAO | CAM | HAM1 | 42.1° | 162.0° |
| CAK | OAO | CAM | HAM2 | 151.5° | 42.0° |
| HAK1 | CAK | OAO | CAM | 5.8° | 54.9° |
| HAK2 | CAK | OAO | CAM | 103.6° | 65.1° |
| OAO | CAM | NAT | HAM1 | 125.2° | 120.0° |
| OAO | CAM | NAT | HAM2 | 125.3° | 120.0° |
| OAO | CAM | HAM1 | HAM2 | 111.0° | 120.0° |
| OAO | CAM | NAT | CAS | 123.6° | 74.4° |
| OAO | CAM | NAT | CAI | 55.9° | 105.3° |
| NAT | CAM | HAM1 | HAM2 | 111.1° | 120.0° |
| CAM | NAT | CAS | CAI | 179.5° | 179.7° |
| CAM | NAT | CAS | OAB | 3.8° | 0.3° |
| CAM | NAT | CAS | NAN | 180.0° | 179.8° |
| CAM | NAT | CAI | CAQ | 179.2° | 180.0° |
| CAM | NAT | CAI | HAI | 0.8° | 0.1° |
| HAM1 | CAM | NAT | CAS | 1.7° | 45.6° |
| HAM1 | CAM | NAT | CAI | 178.8° | 134.7° |
| HAM2 | CAM | NAT | CAS | 111.1° | 165.6° |
| HAM2 | CAM | NAT | CAI | 69.4° | 14.7° |
| NAT | CAS | OAB | NAN | 176.1° | 179.5° |
| NAT | CAS | NAN | CAR | 0.4° | 0.5° |
| NAT | CAS | NAN | HAN | 179.5° | 179.7° |
| CAS | NAT | CAI | CAQ | 0.3° | 0.3° |
| CAS | NAT | CAI | HAI | 179.7° | 179.8° |
| CAI | NAT | CAS | OAB | 175.6° | 180.0° |
| CAI | NAT | CAS | NAN | 0.5° | 0.5° |
| NAT | CAI | CAQ | CAR | 1.2° | 0.1° |
| NAT | CAI | CAQ | HAI | 180.0° | 179.9° |
| NAT | CAI | CAQ | CAL | 173.3° | 180.0° |
| OAB | CAS | NAN | CAR | 175.9° | 180.0° |
| OAB | CAS | NAN | HAN | 4.1° | 0.2° |
| CAS | NAN | CAR | HAN | 180.0° | 179.8° |
| CAS | NAN | CAR | OAA | 178.7° | 179.7° |
| CAS | NAN | CAR | CAQ | 0.5° | 0.2° |
| NAN | CAR | OAA | CAQ | 179.2° | 180.0° |
| NAN | CAR | CAQ | CAI | 1.3° | 0.0° |
| NAN | CAR | CAQ | CAL | 173.1° | 179.9° |
| HAN | NAN | CAR | OAA | 1.3° | 0.0° |
| HAN | NAN | CAR | CAQ | 179.5° | 180.0° |
| OAA | CAR | CAQ | CAI | 177.9° | 179.9° |
| OAA | CAR | CAQ | CAL | 7.7° | 0.0° |
| CAR | CAQ | CAI | CAL | 174.5° | 179.9° |
| CAR | CAQ | CAI | HAI | 178.8° | 180.0° |
| CAR | CAQ | CAL | CG | 76.7° | 85.0° |
| CAR | CAQ | CAL | HAL1 | 48.6° | 35.1° |
| CAR | CAQ | CAL | HAL2 | 158.1° | 155.0° |
| CAI | CAQ | CAL | CG | 97.6° | 94.9° |
| CAI | CAQ | CAL | HAL1 | 137.2° | 145.0° |
| CAI | CAQ | CAL | HAL2 | 27.7° | 25.0° |
| HAI | CAI | CAQ | CAL | 6.7° | 0.1° |
| CAQ | CAL | CG | HAL1 | 125.2° | 120.0° |
| CAQ | CAL | CG | HAL2 | 125.2° | 120.0° |
| CAQ | CAL | HAL1 | HAL2 | 116.8° | 120.0° |
| CAQ | CAL | CG | CD2 | 70.2° | 90.0° |
| CAQ | CAL | CG | CD1 | 108.5° | 90.3° |
| CG | CAL | HAL1 | HAL2 | 116.8° | 120.0° |
| CAL | CG | CD2 | CD1 | 178.7° | 179.7° |
| CAL | CG | CD2 | CE2 | 178.5° | 180.0° |
| CAL | CG | CD2 | HD2 | 1.4° | 0.0° |
| CAL | CG | CD1 | CE1 | 178.6° | 179.8° |
| CAL | CG | CD1 | HD1 | 1.3° | 0.2° |
| HAL1 | CAL | CG | CD2 | 164.6° | 30.0° |
| HAL1 | CAL | CG | CD1 | 16.7° | 149.7° |
| HAL2 | CAL | CG | CD2 | 55.0° | 150.0° |
| HAL2 | CAL | CG | CD1 | 126.2° | 29.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CG | CD2 | CE2 | HE2 | 179.8° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.1° | 0.5° |
| CD2 | CG | CD1 | HD1 | 179.9° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.2° | 0.3° |
| CD1 | CG | CD2 | HD2 | 179.9° | 179.7° |
| CG | CD1 | CE1 | CZ | 0.0° | 0.4° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.6° |
| CG | CD1 | CE1 | HE1 | 179.9° | 179.7° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.0° | 0.0° |
| CD2 | CE2 | CZ | HZ | 180.0° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.9° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.1° | 0.0° |
| CE2 | CZ | CE1 | HZ | 179.9° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 0.0° | 0.1° |
| CE2 | CZ | CE1 | HE1 | 180.0° | 179.9° |
| HE2 | CE2 | CZ | CE1 | 179.9° | 179.9° |
| HE2 | CE2 | CZ | HZ | 0.0° | 0.1° |
| CZ | CE1 | CD1 | HE1 | 179.9° | 179.9° |
| CZ | CE1 | CD1 | HD1 | 180.0° | 180.0° |
| HZ | CZ | CE1 | CD1 | 179.9° | 179.9° |
| HZ | CZ | CE1 | HE1 | 0.0° | 0.1° |
| HE1 | CE1 | CD1 | HD1 | 0.1° | 0.1° |
