97U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLA | CAC | sing | 1.74Å | 1.73Å | |
| CAL | CAH | sing | 1.53Å | 1.53Å | |
| CAG | CAH | sing | 1.53Å | 1.52Å | |
| CAG | CAD | sing | 1.51Å | 1.39Å | |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | OAI | sing | 1.46Å | 1.43Å | |
| CAD | CAE | doub | 1.40Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.40Å | 1.39Å | Aromatic |
| OAI | CAJ | sing | 1.36Å | 1.36Å | |
| CAE | CAJ | sing | 1.48Å | 1.39Å | |
| CAE | CAF | sing | 1.40Å | 1.39Å | Aromatic |
| CAJ | OAK | doub | 1.22Å | 1.23Å | |
| CAA | CAF | doub | 1.40Å | 1.39Å | Aromatic |
| CAA | CAN | sing | 1.47Å | 1.39Å | |
| CAF | OBB | sing | 1.35Å | 1.36Å | |
| N | CAN | sing | 1.35Å | 1.34Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| CAN | OAX | doub | 1.22Å | 1.23Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CB | CG | sing | 1.51Å | 1.39Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| CG | CD2 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 1.39Å | Aromatic |
| CE2 | CZ | doub | 1.38Å | 1.39Å | Aromatic |
| CE1 | CZ | 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 | |
| OXT | H1 | sing | 0.97Å | 0.95Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAI | sing | 1.09Å | 1.10Å | |
| CAL | HA1 | sing | 1.09Å | 1.10Å | |
| CAL | HA2 | sing | 1.09Å | 1.10Å | |
| CAL | HA3 | 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) |
| CLA | CAC | CAD | 120.0° | 119.7° |
| CLA | CAC | CAB | 119.8° | 119.7° |
| CAL | CAH | CAG | 109.6° | 109.5° |
| CAL | CAH | OAI | 109.6° | 109.5° |
| CAL | CAH | HAI | 109.1° | 109.6° |
| CAH | CAL | HA1 | 109.5° | 109.5° |
| CAH | CAL | HA2 | 109.5° | 109.5° |
| CAH | CAL | HA3 | 109.5° | 109.5° |
| CAH | CAG | CAD | 110.1° | 110.3° |
| CAG | CAH | OAI | 109.0° | 109.3° |
| CAH | CAG | HAG | 109.3° | 109.3° |
| CAH | CAG | HAH | 109.3° | 109.4° |
| CAG | CAH | HAI | 109.2° | 109.5° |
| CAG | CAD | CAC | 119.1° | 119.7° |
| CAG | CAD | CAE | 120.9° | 120.5° |
| CAD | CAG | HAG | 109.3° | 109.3° |
| CAD | CAG | HAH | 109.3° | 109.3° |
| CAD | CAC | CAB | 120.2° | 120.6° |
| CAC | CAD | CAE | 119.9° | 119.8° |
| CAC | CAB | CAA | 119.9° | 120.4° |
| CAC | CAB | HAB | 120.1° | 119.8° |
| CAH | OAI | CAJ | 108.8° | 114.4° |
| OAI | CAH | HAI | 110.4° | 109.5° |
| CAD | CAE | CAJ | 120.7° | 119.4° |
| CAD | CAE | CAF | 119.8° | 120.2° |
| CAB | CAA | CAF | 119.9° | 119.6° |
| CAB | CAA | CAN | 120.1° | 120.2° |
| CAA | CAB | HAB | 120.1° | 119.8° |
| OAI | CAJ | CAE | 115.9° | 117.2° |
| OAI | CAJ | OAK | 123.8° | 121.4° |
| CAJ | CAE | CAF | 119.2° | 120.3° |
| CAE | CAJ | OAK | 120.1° | 121.4° |
| CAE | CAF | CAA | 120.2° | 119.4° |
| CAE | CAF | OBB | 115.1° | 120.3° |
| CAF | CAA | CAN | 120.0° | 120.2° |
| CAA | CAF | OBB | 115.1° | 120.3° |
| CAA | CAN | N | 115.0° | 120.0° |
| CAA | CAN | OAX | 121.0° | 120.0° |
| CAF | OBB | H2 | 109.5° | 114.1° |
| CAN | N | CA | 121.3° | 120.0° |
| N | CAN | OAX | 124.0° | 120.0° |
| CAN | N | H | 119.4° | 120.0° |
| N | CA | CB | 109.5° | 109.5° |
| N | CA | C | 109.5° | 109.5° |
| N | CA | HAM | 109.9° | 109.5° |
| CA | N | H | 119.3° | 120.0° |
| CB | CA | C | 109.6° | 109.5° |
| CA | CB | CG | 109.6° | 109.5° |
| CA | CB | HB1 | 109.4° | 109.5° |
| CA | CB | HB2 | 109.4° | 109.5° |
| CB | CA | HAM | 109.2° | 109.5° |
| CA | C | O | 117.0° | 120.0° |
| CA | C | OXT | 117.0° | 120.0° |
| C | CA | HAM | 109.2° | 109.4° |
| CB | CG | CD2 | 119.9° | 120.0° |
| CB | CG | CD1 | 120.0° | 120.0° |
| CG | CB | HB1 | 109.5° | 109.4° |
| CG | CB | HB2 | 109.5° | 109.4° |
| O | C | OXT | 126.0° | 120.0° |
| C | OXT | H1 | 109.5° | 117.0° |
| CD2 | CG | CD1 | 120.0° | 120.0° |
| CG | CD2 | CE2 | 120.0° | 120.0° |
| CG | CD2 | HD2 | 120.0° | 120.0° |
| CG | CD1 | CE1 | 120.0° | 120.0° |
| CG | CD1 | HD1 | 120.0° | 120.0° |
| CD2 | CE2 | CZ | 120.0° | 120.1° |
| CD2 | CE2 | HE2 | 120.0° | 120.0° |
| CE2 | CD2 | HD2 | 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° |
| CE2 | CZ | CE1 | 119.9° | 120.0° |
| CE2 | CZ | HZ | 120.0° | 120.1° |
| CZ | CE2 | HE2 | 120.0° | 120.0° |
| CZ | CE1 | HE1 | 120.0° | 120.0° |
| CE1 | CZ | HZ | 120.0° | 120.0° |
| HB1 | CB | HB2 | 109.5° | 109.5° |
| HAG | CAG | HAH | 109.5° | 109.1° |
| HA1 | CAL | HA2 | 109.5° | 109.5° |
| HA1 | CAL | HA3 | 109.4° | 109.4° |
| HA2 | CAL | HA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLA | CAC | CAD | CAG | 1.4° | 0.4° |
| CLA | CAC | CAD | CAB | 179.3° | 180.0° |
| CLA | CAC | CAD | CAE | 179.0° | 179.8° |
| CLA | CAC | CAB | CAA | 179.4° | 180.0° |
| CLA | CAC | CAB | HAB | 0.6° | 0.1° |
| CAL | CAH | CAG | OAI | 119.9° | 119.9° |
| CAL | CAH | CAG | HAI | 119.4° | 120.2° |
| CAL | CAH | CAG | CAD | 169.7° | 169.9° |
| CAL | CAH | OAI | HAI | 120.1° | 120.1° |
| CAL | CAH | OAI | CAJ | 172.0° | 177.4° |
| CAL | CAH | CAG | HAG | 49.6° | 69.9° |
| CAL | CAH | CAG | HAH | 70.2° | 49.6° |
| CAH | CAL | HA1 | HA2 | 120.0° | 120.0° |
| CAH | CAL | HA1 | HA3 | 120.0° | 120.0° |
| CAH | CAL | HA2 | HA3 | 120.0° | 120.0° |
| CAH | CAG | CAD | HAG | 120.1° | 120.3° |
| CAH | CAG | CAD | HAH | 120.1° | 120.3° |
| CAH | CAG | CAD | CAC | 166.0° | 158.8° |
| CAG | CAH | OAI | HAI | 119.9° | 119.9° |
| CAH | CAG | CAD | CAE | 13.6° | 21.4° |
| CAG | CAH | OAI | CAJ | 68.1° | 62.7° |
| CAH | CAG | HAG | HAH | 119.7° | 119.6° |
| CAG | CAH | CAL | HA1 | 180.0° | 60.0° |
| CAG | CAH | CAL | HA2 | 60.0° | 180.0° |
| CAG | CAH | CAL | HA3 | 60.0° | 60.0° |
| CAG | CAD | CAC | CAE | 179.6° | 179.7° |
| CAG | CAD | CAC | CAB | 179.3° | 179.6° |
| CAD | CAG | CAH | OAI | 49.7° | 49.9° |
| CAG | CAD | CAE | CAJ | 6.4° | 0.6° |
| CAG | CAD | CAE | CAF | 179.1° | 179.5° |
| CAD | CAG | HAG | HAH | 119.7° | 119.5° |
| CAD | CAG | CAH | HAI | 71.0° | 70.0° |
| CAD | CAC | CAB | CAA | 0.1° | 0.0° |
| CAC | CAD | CAE | CAJ | 174.0° | 179.7° |
| CAC | CAD | CAE | CAF | 0.5° | 0.2° |
| CAD | CAC | CAB | HAB | 179.9° | 180.0° |
| CAC | CAD | CAG | HAG | 73.9° | 38.6° |
| CAC | CAD | CAG | HAH | 45.9° | 80.8° |
| CAB | CAC | CAD | CAE | 0.4° | 0.2° |
| CAC | CAB | CAA | HAB | 180.0° | 180.0° |
| CAC | CAB | CAA | CAF | 0.4° | 0.1° |
| CAC | CAB | CAA | CAN | 178.6° | 179.6° |
| CAH | OAI | CAJ | CAE | 48.2° | 41.7° |
| CAH | OAI | CAJ | OAK | 127.3° | 138.3° |
| OAI | CAH | CAG | HAG | 70.3° | 170.2° |
| OAI | CAH | CAG | HAH | 169.8° | 70.4° |
| OAI | CAH | CAL | HA1 | 60.4° | 59.8° |
| OAI | CAH | CAL | HA2 | 179.6° | 60.2° |
| OAI | CAH | CAL | HA3 | 59.6° | 179.8° |
| CAD | CAE | CAJ | OAI | 11.2° | 9.7° |
| CAD | CAE | CAJ | CAF | 174.5° | 179.9° |
| CAD | CAE | CAJ | OAK | 164.4° | 170.3° |
| CAD | CAE | CAF | CAA | 0.2° | 0.1° |
| CAD | CAE | CAF | OBB | 144.8° | 179.6° |
| CAE | CAD | CAG | HAG | 106.4° | 141.7° |
| CAE | CAD | CAG | HAH | 133.7° | 98.9° |
| CAB | CAA | CAF | CAE | 0.2° | 0.0° |
| CAB | CAA | CAF | CAN | 179.0° | 179.7° |
| CAB | CAA | CAF | OBB | 144.3° | 179.8° |
| CAB | CAA | CAN | N | 25.5° | 0.3° |
| CAB | CAA | CAN | OAX | 154.3° | 179.8° |
| OAI | CAJ | CAE | OAK | 175.6° | 180.0° |
| OAI | CAJ | CAE | CAF | 163.3° | 170.4° |
| CAJ | OAI | CAH | HAI | 51.8° | 57.2° |
| CAJ | CAE | CAF | CAA | 174.4° | 179.8° |
| CAJ | CAE | CAF | OBB | 29.8° | 0.5° |
| CAF | CAE | CAJ | OAK | 21.0° | 9.6° |
| CAE | CAF | CAA | OBB | 144.6° | 179.7° |
| CAE | CAF | CAA | CAN | 178.7° | 179.7° |
| CAE | CAF | OBB | H2 | 168.8° | 90.3° |
| CAF | CAA | CAN | N | 153.4° | 180.0° |
| CAF | CAA | CAN | OAX | 26.7° | 0.1° |
| CAF | CAA | CAB | HAB | 179.6° | 179.9° |
| CAA | CAF | OBB | H2 | 22.3° | 90.0° |
| CAN | CAA | CAF | OBB | 36.7° | 0.0° |
| CAA | CAN | N | OAX | 179.9° | 179.9° |
| CAA | CAN | N | CA | 111.2° | 180.0° |
| CAA | CAN | N | H | 68.8° | 0.1° |
| CAN | CAA | CAB | HAB | 1.4° | 0.3° |
| CAN | N | CA | H | 180.0° | 179.9° |
| CAN | N | CA | CB | 47.5° | 154.9° |
| CAN | N | CA | C | 72.7° | 85.0° |
| CAN | N | CA | HAM | 167.4° | 34.9° |
| CA | N | CAN | OAX | 68.9° | 0.1° |
| N | CA | CB | C | 120.1° | 120.0° |
| N | CA | CB | HAM | 120.4° | 120.0° |
| N | CA | C | HAM | 120.4° | 120.0° |
| N | CA | CB | CG | 147.4° | 65.0° |
| N | CA | C | O | 34.9° | 0.1° |
| N | CA | C | OXT | 145.0° | 180.0° |
| N | CA | CB | HB1 | 92.6° | 175.0° |
| N | CA | CB | HB2 | 27.4° | 55.0° |
| OAX | CAN | N | H | 111.1° | 180.0° |
| CB | CA | C | HAM | 119.5° | 120.0° |
| CA | CB | CG | HB1 | 120.0° | 120.0° |
| CA | CB | CG | HB2 | 120.0° | 120.0° |
| CB | CA | C | O | 85.2° | 120.0° |
| CB | CA | C | OXT | 94.9° | 60.0° |
| CA | CB | CG | CD2 | 74.6° | 90.0° |
| CA | CB | CG | CD1 | 104.0° | 90.5° |
| CA | CB | HB1 | HB2 | 119.9° | 120.0° |
| CB | CA | N | H | 132.5° | 25.0° |
| C | CA | CB | CG | 27.3° | 175.0° |
| CA | C | O | OXT | 179.9° | 180.0° |
| C | CA | CB | HB1 | 147.3° | 55.0° |
| C | CA | CB | HB2 | 92.8° | 65.0° |
| CA | C | OXT | H1 | 179.9° | 180.0° |
| C | CA | N | H | 107.4° | 95.1° |
| CB | CG | CD2 | CD1 | 178.6° | 179.5° |
| CB | CG | CD2 | CE2 | 178.4° | 179.9° |
| CB | CG | CD1 | CE1 | 178.3° | 179.9° |
| CB | CG | CD1 | HD1 | 1.7° | 0.3° |
| CB | CG | CD2 | HD2 | 1.6° | 0.2° |
| CG | CB | HB1 | HB2 | 120.0° | 119.9° |
| CG | CB | CA | HAM | 92.2° | 55.0° |
| O | C | CA | HAM | 155.3° | 120.1° |
| O | C | OXT | H1 | 0.0° | 0.1° |
| OXT | C | CA | HAM | 24.6° | 60.0° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.7° |
| CD2 | CG | CD1 | CE1 | 0.3° | 0.6° |
| CG | CD2 | CE2 | CZ | 0.0° | 0.3° |
| CD2 | CG | CD1 | HD1 | 179.7° | 179.8° |
| CG | CD2 | CE2 | HE2 | 180.0° | 179.8° |
| CD2 | CG | CB | HB1 | 45.4° | 150.0° |
| CD2 | CG | CB | HB2 | 165.4° | 30.1° |
| CD1 | CG | CD2 | CE2 | 0.2° | 0.6° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.7° |
| CG | CD1 | CE1 | CZ | 0.2° | 0.3° |
| CG | CD1 | CE1 | HE1 | 179.8° | 179.8° |
| CD1 | CG | CD2 | HD2 | 179.9° | 179.7° |
| CD1 | CG | CB | HB1 | 136.0° | 29.5° |
| CD1 | CG | CB | HB2 | 16.0° | 149.4° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.0° |
| CD2 | CE2 | CZ | HZ | 179.9° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.0° | 0.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | HZ | 180.0° | 179.9° |
| CE2 | CZ | CE1 | HZ | 180.0° | 180.0° |
| CE2 | CZ | CE1 | HE1 | 180.0° | 179.9° |
| CZ | CE2 | CD2 | HD2 | 179.9° | 180.0° |
| CZ | CE1 | CD1 | HD1 | 179.8° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.9° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.1° |
| HE1 | CE1 | CZ | HZ | 0.0° | 0.0° |
| HZ | CZ | CE2 | HE2 | 0.1° | 0.0° |
| HE2 | CE2 | CD2 | HD2 | 0.0° | 0.0° |
| HB1 | CB | CA | HAM | 27.8° | 64.9° |
| HB2 | CB | CA | HAM | 147.7° | 175.0° |
| HAM | CA | N | H | 12.6° | 145.0° |
| HAG | CAG | CAH | HAI | 169.0° | 50.3° |
| HAH | CAG | CAH | HAI | 49.2° | 169.7° |
| HAI | CAH | CAL | HA1 | 60.5° | 179.9° |
| HAI | CAH | CAL | HA2 | 59.5° | 59.9° |
| HAI | CAH | CAL | HA3 | 179.5° | 60.1° |
| HA1 | CAL | HA2 | HA3 | 120.0° | 119.9° |
