B2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAK | CAJ | doub | 1.22Å | 1.23Å | |
| OAI | CAJ | sing | 1.36Å | 1.36Å | |
| OAI | CAH | sing | 1.46Å | 1.43Å | |
| CAJ | CAE | sing | 1.48Å | 1.39Å | |
| CAL | CAH | sing | 1.53Å | 1.53Å | |
| CAH | CAG | sing | 1.53Å | 1.52Å | |
| OBB | CAF | sing | 1.35Å | 1.36Å | |
| CAE | CAF | doub | 1.40Å | 1.39Å | Aromatic |
| CAE | CAD | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | CAA | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | CAD | sing | 1.51Å | 1.39Å | |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| OAX | CAN | doub | 1.22Å | 1.23Å | |
| CAA | CAN | sing | 1.48Å | 1.39Å | |
| CAA | CAB | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | N | sing | 1.35Å | 1.34Å | |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CLA | sing | 1.74Å | 1.72Å | |
| OXT | C | doub | 1.21Å | 1.25Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CB | CG | sing | 1.51Å | 1.39Å | |
| CD2 | CG | doub | 1.38Å | 1.39Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.39Å | Aromatic |
| CG | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| CE2 | CZ | doub | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 1.39Å | Aromatic |
| CZ | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | HAM | sing | 1.09Å | 1.10Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAG | HAH | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAH | HAI | sing | 1.09Å | 1.10Å | |
| CAL | HA2 | sing | 1.09Å | 1.10Å | |
| CAL | HA3 | sing | 1.09Å | 1.10Å | |
| CAL | HA1 | sing | 1.09Å | 1.10Å | |
| OBB | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAK | CAJ | OAI | 123.9° | 121.4° |
| OAK | CAJ | CAE | 120.8° | 121.5° |
| CAJ | OAI | CAH | 108.9° | 114.4° |
| OAI | CAJ | CAE | 115.3° | 117.1° |
| OAI | CAH | CAL | 109.5° | 109.5° |
| OAI | CAH | CAG | 109.2° | 109.3° |
| OAI | CAH | HAI | 110.4° | 109.5° |
| CAJ | CAE | CAF | 119.4° | 120.2° |
| CAJ | CAE | CAD | 120.9° | 119.5° |
| CAL | CAH | CAG | 109.5° | 109.5° |
| CAL | CAH | HAI | 109.1° | 109.5° |
| CAH | CAL | HA2 | 109.5° | 109.5° |
| CAH | CAL | HA3 | 109.5° | 109.5° |
| CAH | CAL | HA1 | 109.5° | 109.5° |
| CAH | CAG | CAD | 110.0° | 110.3° |
| CAH | CAG | HAH | 109.4° | 109.3° |
| CAH | CAG | HAG | 109.3° | 109.2° |
| CAG | CAH | HAI | 109.2° | 109.6° |
| OBB | CAF | CAE | 115.0° | 120.3° |
| OBB | CAF | CAA | 114.5° | 120.3° |
| CAF | OBB | H2 | 109.5° | 114.0° |
| CAF | CAE | CAD | 119.4° | 120.3° |
| CAE | CAF | CAA | 120.7° | 119.4° |
| CAE | CAD | CAG | 120.8° | 120.5° |
| CAE | CAD | CAC | 119.9° | 119.8° |
| CAF | CAA | CAN | 119.8° | 120.2° |
| CAF | CAA | CAB | 119.7° | 119.6° |
| CAG | CAD | CAC | 119.3° | 119.7° |
| CAD | CAG | HAH | 109.3° | 109.3° |
| CAD | CAG | HAG | 109.3° | 109.4° |
| CAD | CAC | CAB | 120.2° | 120.5° |
| CAD | CAC | CLA | 120.0° | 119.8° |
| OAX | CAN | CAA | 121.0° | 120.0° |
| OAX | CAN | N | 124.0° | 120.0° |
| CAN | CAA | CAB | 120.1° | 120.2° |
| CAA | CAN | N | 115.0° | 120.0° |
| CAA | CAB | CAC | 120.0° | 120.4° |
| CAA | CAB | HAB | 120.0° | 119.8° |
| CAN | N | CA | 121.4° | 120.0° |
| CAN | N | H | 119.3° | 120.0° |
| CAB | CAC | CLA | 119.8° | 119.7° |
| CAC | CAB | HAB | 120.0° | 119.8° |
| OXT | C | CA | 117.0° | 120.0° |
| OXT | C | O | 126.1° | 120.0° |
| N | CA | C | 109.5° | 109.5° |
| N | CA | CB | 109.6° | 109.5° |
| N | CA | HAM | 110.0° | 109.4° |
| CA | N | H | 119.3° | 120.0° |
| CA | C | O | 116.9° | 120.0° |
| C | CA | CB | 109.4° | 109.5° |
| C | CA | HAM | 109.2° | 109.5° |
| C | O | H1 | 109.5° | 117.0° |
| CA | CB | CG | 109.4° | 109.5° |
| CA | CB | HB1 | 109.5° | 109.5° |
| CA | CB | HB2 | 109.5° | 109.5° |
| CB | CA | HAM | 109.2° | 109.5° |
| CB | CG | CD2 | 120.0° | 120.0° |
| CB | CG | CD1 | 120.0° | 120.0° |
| CG | CB | HB1 | 109.5° | 109.5° |
| CG | CB | HB2 | 109.5° | 109.4° |
| CG | CD2 | CE2 | 120.0° | 120.0° |
| CD2 | CG | CD1 | 120.1° | 120.0° |
| CG | CD2 | HD2 | 120.0° | 120.0° |
| CD2 | CE2 | CZ | 120.0° | 120.0° |
| CD2 | CE2 | HE2 | 120.0° | 120.0° |
| CE2 | CD2 | HD2 | 120.0° | 120.0° |
| CG | CD1 | CE1 | 120.0° | 120.0° |
| CG | CD1 | HD1 | 120.0° | 120.0° |
| CE2 | CZ | CE1 | 120.0° | 120.0° |
| CE2 | CZ | HZ | 120.0° | 120.0° |
| CZ | CE2 | HE2 | 120.0° | 120.0° |
| CD1 | CE1 | CZ | 120.0° | 120.0° |
| CE1 | CD1 | HD1 | 120.0° | 120.0° |
| CD1 | CE1 | HE1 | 120.0° | 120.0° |
| CZ | CE1 | HE1 | 120.0° | 120.0° |
| CE1 | CZ | HZ | 120.0° | 120.0° |
| HB1 | CB | HB2 | 109.5° | 109.4° |
| HAH | CAG | HAG | 109.5° | 109.3° |
| HA2 | CAL | HA3 | 109.5° | 109.5° |
| HA2 | CAL | HA1 | 109.4° | 109.5° |
| HA3 | CAL | HA1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAK | CAJ | OAI | CAE | 179.9° | 180.0° |
| OAK | CAJ | OAI | CAH | 132.0° | 138.4° |
| OAK | CAJ | CAE | CAF | 14.5° | 9.8° |
| OAK | CAJ | CAE | CAD | 171.4° | 170.4° |
| CAJ | OAI | CAH | CAL | 171.3° | 177.3° |
| CAJ | OAI | CAH | CAG | 68.8° | 62.7° |
| OAI | CAJ | CAE | CAF | 165.4° | 170.2° |
| OAI | CAJ | CAE | CAD | 8.7° | 9.6° |
| CAJ | OAI | CAH | HAI | 51.2° | 57.3° |
| CAH | OAI | CAJ | CAE | 48.1° | 41.6° |
| OAI | CAH | CAL | CAG | 119.7° | 119.8° |
| OAI | CAH | CAL | HAI | 120.9° | 120.0° |
| OAI | CAH | CAG | HAI | 120.7° | 120.0° |
| OAI | CAH | CAG | CAD | 48.1° | 50.0° |
| OAI | CAH | CAG | HAH | 72.0° | 170.1° |
| OAI | CAH | CAG | HAG | 168.1° | 70.3° |
| OAI | CAH | CAL | HA2 | 180.0° | 59.8° |
| OAI | CAH | CAL | HA3 | 60.0° | 60.2° |
| OAI | CAH | CAL | HA1 | 60.0° | 179.9° |
| CAJ | CAE | CAF | OBB | 29.1° | 0.2° |
| CAJ | CAE | CAF | CAD | 174.1° | 179.8° |
| CAJ | CAE | CAF | CAA | 173.2° | 179.6° |
| CAJ | CAE | CAD | CAG | 11.2° | 0.5° |
| CAJ | CAE | CAD | CAC | 170.3° | 179.8° |
| CAL | CAH | CAG | HAI | 119.3° | 120.1° |
| CAL | CAH | CAG | CAD | 168.0° | 169.9° |
| CAL | CAH | CAG | HAH | 47.9° | 69.9° |
| CAL | CAH | CAG | HAG | 72.0° | 49.7° |
| CAH | CAL | HA2 | HA3 | 120.0° | 120.1° |
| CAH | CAL | HA2 | HA1 | 120.0° | 120.0° |
| CAH | CAL | HA3 | HA1 | 120.0° | 120.0° |
| CAH | CAG | CAD | CAE | 9.6° | 21.4° |
| CAH | CAG | CAD | HAH | 120.1° | 120.2° |
| CAH | CAG | CAD | HAG | 120.1° | 120.1° |
| CAH | CAG | CAD | CAC | 168.9° | 158.9° |
| CAH | CAG | HAH | HAG | 119.8° | 119.5° |
| CAG | CAH | CAL | HA2 | 60.3° | 60.0° |
| CAG | CAH | CAL | HA3 | 59.7° | 180.0° |
| CAG | CAH | CAL | HA1 | 179.7° | 60.0° |
| OBB | CAF | CAE | CAA | 144.0° | 179.8° |
| OBB | CAF | CAE | CAD | 145.0° | 179.6° |
| OBB | CAF | CAA | CAN | 30.0° | 0.0° |
| OBB | CAF | CAA | CAB | 143.2° | 179.7° |
| CAF | CAE | CAD | CAG | 174.8° | 179.4° |
| CAF | CAE | CAD | CAC | 3.8° | 0.4° |
| CAE | CAF | CAA | CAN | 174.2° | 179.8° |
| CAE | CAF | CAA | CAB | 1.0° | 0.5° |
| CAE | CAF | OBB | H2 | 32.0° | 90.0° |
| CAD | CAE | CAF | CAA | 1.0° | 0.6° |
| CAE | CAD | CAG | CAC | 178.5° | 179.8° |
| CAE | CAD | CAC | CAB | 4.6° | 0.1° |
| CAE | CAD | CAC | CLA | 175.3° | 180.0° |
| CAE | CAD | CAG | HAH | 110.5° | 141.6° |
| CAE | CAD | CAG | HAG | 129.6° | 98.8° |
| CAF | CAA | CAN | OAX | 52.3° | 0.3° |
| CAF | CAA | CAN | CAB | 173.2° | 179.8° |
| CAF | CAA | CAN | N | 127.3° | 179.7° |
| CAF | CAA | CAB | CAC | 0.1° | 0.2° |
| CAF | CAA | CAB | HAB | 179.9° | 179.9° |
| CAA | CAF | OBB | H2 | 178.3° | 90.2° |
| CAG | CAD | CAC | CAB | 173.9° | 179.7° |
| CAG | CAD | CAC | CLA | 6.2° | 0.3° |
| CAD | CAG | HAH | HAG | 119.7° | 119.7° |
| CAD | CAG | CAH | HAI | 72.7° | 70.0° |
| CAD | CAC | CAB | CAA | 2.7° | 0.1° |
| CAD | CAC | CAB | CLA | 179.9° | 180.0° |
| CAD | CAC | CAB | HAB | 177.3° | 179.9° |
| CAC | CAD | CAG | HAH | 71.0° | 38.7° |
| CAC | CAD | CAG | HAG | 48.9° | 81.0° |
| OAX | CAN | CAA | N | 179.6° | 180.0° |
| OAX | CAN | CAA | CAB | 120.9° | 180.0° |
| OAX | CAN | N | CA | 24.0° | 0.0° |
| OAX | CAN | N | H | 156.1° | 180.0° |
| CAN | CAA | CAB | CAC | 173.4° | 179.9° |
| CAA | CAN | N | CA | 156.4° | 180.0° |
| CAA | CAN | N | H | 23.5° | 0.0° |
| CAN | CAA | CAB | HAB | 6.6° | 0.1° |
| CAB | CAA | CAN | N | 59.4° | 0.0° |
| CAA | CAB | CAC | HAB | 180.0° | 179.9° |
| CAA | CAB | CAC | CLA | 177.2° | 179.9° |
| CAN | N | CA | H | 180.0° | 180.0° |
| CAN | N | CA | C | 48.1° | 85.0° |
| CAN | N | CA | CB | 168.0° | 155.0° |
| CAN | N | CA | HAM | 71.9° | 35.0° |
| CLA | CAC | CAB | HAB | 2.8° | 0.1° |
| OXT | C | CA | N | 110.7° | 0.0° |
| OXT | C | CA | O | 179.2° | 180.0° |
| OXT | C | CA | CB | 129.2° | 120.0° |
| OXT | C | CA | HAM | 9.8° | 120.0° |
| OXT | C | O | H1 | 0.0° | 0.0° |
| N | CA | C | CB | 120.1° | 120.0° |
| N | CA | C | HAM | 120.5° | 120.0° |
| N | CA | C | O | 68.5° | 180.0° |
| N | CA | CB | HAM | 120.5° | 120.0° |
| N | CA | CB | CG | 155.1° | 65.0° |
| N | CA | CB | HB1 | 85.0° | 55.0° |
| N | CA | CB | HB2 | 35.0° | 175.0° |
| C | CA | CB | HAM | 119.4° | 120.0° |
| C | CA | CB | CG | 84.9° | 175.0° |
| C | CA | CB | HB1 | 35.1° | 65.0° |
| C | CA | CB | HB2 | 155.1° | 55.0° |
| CA | C | O | H1 | 179.1° | 180.0° |
| C | CA | N | H | 131.9° | 95.0° |
| O | C | CA | CB | 51.6° | 60.0° |
| O | C | CA | HAM | 171.1° | 60.0° |
| CA | CB | CG | HB1 | 120.0° | 120.1° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CA | CB | CG | CD2 | 88.1° | 89.9° |
| CA | CB | CG | CD1 | 92.2° | 90.6° |
| CA | CB | HB1 | HB2 | 120.0° | 120.0° |
| CB | CA | N | H | 12.0° | 25.0° |
| CB | CG | CD2 | CD1 | 179.7° | 179.4° |
| CB | CG | CD2 | CE2 | 179.6° | 180.0° |
| CB | CG | CD1 | CE1 | 179.6° | 179.9° |
| CB | CG | CD1 | HD1 | 0.4° | 0.3° |
| CB | CG | CD2 | HD2 | 0.3° | 0.5° |
| CG | CB | HB1 | HB2 | 120.0° | 119.9° |
| CG | CB | CA | HAM | 34.5° | 55.0° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.5° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.2° |
| CD2 | CG | CD1 | CE1 | 0.1° | 0.6° |
| CD2 | CG | CD1 | HD1 | 179.9° | 179.8° |
| CG | CD2 | CE2 | HE2 | 180.0° | 179.7° |
| CD2 | CG | CB | HB1 | 152.0° | 150.0° |
| CD2 | CG | CB | HB2 | 31.9° | 30.1° |
| CE2 | CD2 | CG | CD1 | 0.1° | 0.6° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.1° |
| CD2 | CE2 | CZ | HZ | 179.9° | 180.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.6° |
| CG | CD1 | CE1 | CZ | 0.0° | 0.3° |
| CG | CD1 | CE1 | HE1 | 180.0° | 179.7° |
| CD1 | CG | CD2 | HD2 | 180.0° | 179.9° |
| CD1 | CG | CB | HB1 | 27.7° | 29.5° |
| CD1 | CG | CB | HB2 | 147.8° | 149.4° |
| CE2 | CZ | CE1 | CD1 | 0.1° | 0.0° |
| CE2 | CZ | CE1 | HZ | 180.0° | 179.9° |
| CE2 | CZ | CE1 | HE1 | 179.9° | 180.0° |
| CZ | CE2 | CD2 | HD2 | 179.9° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | HZ | 179.9° | 179.9° |
| CZ | CE1 | CD1 | HD1 | 180.0° | 179.9° |
| CE1 | CZ | CE2 | HE2 | 179.9° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.0° | 0.1° |
| HE1 | CE1 | CZ | HZ | 0.1° | 0.1° |
| HZ | CZ | CE2 | HE2 | 0.1° | 0.1° |
| HE2 | CE2 | CD2 | HD2 | 0.1° | 0.2° |
| HB1 | CB | CA | HAM | 154.5° | 175.0° |
| HB2 | CB | CA | HAM | 85.5° | 65.0° |
| HAM | CA | N | H | 108.1° | 145.0° |
| HAH | CAG | CAH | HAI | 167.3° | 50.2° |
| HAG | CAG | CAH | HAI | 47.4° | 169.8° |
| HAI | CAH | CAL | HA2 | 59.1° | 179.9° |
| HAI | CAH | CAL | HA3 | 179.1° | 59.8° |
| HAI | CAH | CAL | HA1 | 60.9° | 60.1° |
| HA2 | CAL | HA3 | HA1 | 119.9° | 120.0° |
