1UF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAK | doub | 1.36Å | 1.39Å | Aromatic |
| CAJ | CAY | sing | 1.39Å | 1.38Å | Aromatic |
| OXT | C | doub | 1.21Å | 1.26Å | |
| CAK | CBA | sing | 1.40Å | 1.39Å | Aromatic |
| SAS | CAY | sing | 1.76Å | 1.77Å | |
| SAS | CBB | sing | 1.76Å | 1.77Å | |
| CG | CD | sing | 1.51Å | 1.49Å | |
| CG | CB | sing | 1.53Å | 1.49Å | |
| CAY | CAL | doub | 1.39Å | 1.38Å | Aromatic |
| N | CA | sing | 1.47Å | 1.43Å | |
| N | CAV | sing | 1.35Å | 1.43Å | |
| OE2 | CD | doub | 1.21Å | 1.26Å | |
| C | CA | sing | 1.51Å | 1.49Å | |
| C | O | sing | 1.34Å | 1.26Å | |
| CD | OE1 | sing | 1.34Å | 1.26Å | |
| CA | CB | sing | 1.53Å | 1.49Å | |
| OAF | CBC | doub | 1.22Å | 1.37Å | |
| CBA | CAV | sing | 1.47Å | 1.49Å | |
| CBA | CAZ | doub | 1.40Å | 1.39Å | Aromatic |
| CAV | OAE | doub | 1.22Å | 1.22Å | |
| CBB | CBE | sing | 1.47Å | 1.43Å | Aromatic |
| CBB | CAX | doub | 1.35Å | 1.38Å | Aromatic |
| CAL | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
| CBC | CBE | sing | 1.41Å | 1.44Å | |
| CBC | NAQ | sing | 1.35Å | 1.39Å | |
| CAA | CAX | sing | 1.51Å | 1.49Å | |
| CAZ | CL1 | sing | 1.74Å | 1.73Å | |
| CBE | CBD | doub | 1.40Å | 1.39Å | Aromatic |
| CAX | NAR | sing | 1.38Å | 1.39Å | Aromatic |
| NAQ | CAW | sing | 1.36Å | 1.45Å | |
| CBD | NAR | sing | 1.36Å | 1.41Å | Aromatic |
| CBD | NAO | sing | 1.34Å | 1.38Å | |
| CAW | NAO | doub | 1.31Å | 1.40Å | |
| CAW | NAB | sing | 1.37Å | 1.43Å | |
| OE1 | H1 | sing | 0.97Å | 0.95Å | |
| CG | H2 | sing | 1.09Å | 1.10Å | |
| CG | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CA | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| CAL | H9 | sing | 1.08Å | 1.08Å | |
| CAK | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| NAQ | H12 | sing | 0.97Å | 1.00Å | |
| NAB | H13 | sing | 0.97Å | 1.00Å | |
| NAB | H14 | sing | 0.97Å | 1.00Å | |
| NAR | H15 | sing | 0.97Å | 1.00Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAJ | CAY | 120.3° | 120.2° |
| CAJ | CAK | CBA | 119.2° | 120.1° |
| CAJ | CAK | H10 | 120.4° | 120.1° |
| CAK | CAJ | H11 | 119.8° | 119.8° |
| CAJ | CAY | SAS | 119.6° | 119.9° |
| CAJ | CAY | CAL | 120.6° | 120.2° |
| CAY | CAJ | H11 | 119.8° | 119.9° |
| OXT | C | CA | 120.0° | 120.0° |
| OXT | C | O | 120.0° | 120.0° |
| CAK | CBA | CAV | 119.2° | 120.1° |
| CAK | CBA | CAZ | 120.2° | 119.8° |
| CBA | CAK | H10 | 120.4° | 119.9° |
| CAY | SAS | CBB | 109.6° | 103.0° |
| SAS | CAY | CAL | 119.9° | 120.0° |
| SAS | CBB | CBE | 125.7° | 126.7° |
| SAS | CBB | CAX | 126.3° | 126.7° |
| CD | CG | CB | 118.9° | 109.4° |
| CG | CD | OE2 | 120.0° | 120.0° |
| CG | CD | OE1 | 120.0° | 120.0° |
| CD | CG | H2 | 107.1° | 109.5° |
| CD | CG | H3 | 107.1° | 109.5° |
| CG | CB | CA | 121.2° | 109.5° |
| CB | CG | H2 | 107.1° | 109.4° |
| CB | CG | H3 | 107.0° | 109.5° |
| CG | CB | H4 | 106.5° | 109.5° |
| CG | CB | H5 | 106.5° | 109.5° |
| CAY | CAL | CAZ | 119.5° | 120.0° |
| CAY | CAL | H9 | 120.3° | 120.0° |
| CA | N | CAV | 122.5° | 120.0° |
| N | CA | C | 118.5° | 109.5° |
| N | CA | CB | 121.4° | 109.5° |
| N | CA | H6 | 93.9° | 109.5° |
| CA | N | H8 | 118.7° | 120.0° |
| N | CAV | CBA | 119.0° | 120.0° |
| N | CAV | OAE | 120.6° | 120.0° |
| CAV | N | H8 | 118.8° | 120.0° |
| OE2 | CD | OE1 | 120.0° | 120.0° |
| CA | C | O | 120.0° | 120.0° |
| C | CA | CB | 118.8° | 109.5° |
| C | CA | H6 | 93.8° | 109.4° |
| C | O | H7 | 109.5° | 117.0° |
| CD | OE1 | H1 | 109.5° | 117.0° |
| CA | CB | H4 | 106.5° | 109.4° |
| CA | CB | H5 | 106.5° | 109.4° |
| CB | CA | H6 | 93.8° | 109.4° |
| OAF | CBC | CBE | 120.7° | 120.9° |
| OAF | CBC | NAQ | 119.6° | 120.8° |
| CAV | CBA | CAZ | 120.6° | 120.1° |
| CBA | CAV | OAE | 120.4° | 120.0° |
| CBA | CAZ | CAL | 120.1° | 119.7° |
| CBA | CAZ | CL1 | 120.4° | 120.1° |
| CBE | CBB | CAX | 107.9° | 106.6° |
| CBB | CBE | CBC | 133.3° | 134.5° |
| CBB | CBE | CBD | 107.1° | 106.4° |
| CBB | CAX | CAA | 126.0° | 125.3° |
| CBB | CAX | NAR | 108.7° | 109.5° |
| CAL | CAZ | CL1 | 119.5° | 120.2° |
| CAZ | CAL | H9 | 120.2° | 120.0° |
| CBE | CBC | NAQ | 119.7° | 118.3° |
| CBC | CBE | CBD | 119.6° | 119.1° |
| CBC | NAQ | CAW | 119.8° | 120.1° |
| CBC | NAQ | H12 | 120.1° | 119.9° |
| CAA | CAX | NAR | 125.2° | 125.3° |
| CAX | CAA | H16 | 109.5° | 109.5° |
| CAX | CAA | H17 | 109.4° | 109.5° |
| CAX | CAA | H18 | 109.5° | 109.4° |
| CBE | CBD | NAR | 108.5° | 107.4° |
| CBE | CBD | NAO | 121.0° | 119.1° |
| CAX | NAR | CBD | 107.8° | 110.1° |
| CAX | NAR | H15 | 126.1° | 124.9° |
| NAQ | CAW | NAO | 118.2° | 122.1° |
| NAQ | CAW | NAB | 120.8° | 118.9° |
| CAW | NAQ | H12 | 120.1° | 119.9° |
| NAR | CBD | NAO | 130.5° | 133.4° |
| CBD | NAR | H15 | 126.1° | 125.0° |
| CBD | NAO | CAW | 121.6° | 121.2° |
| NAO | CAW | NAB | 121.0° | 119.0° |
| CAW | NAB | H13 | 120.0° | 120.0° |
| CAW | NAB | H14 | 120.0° | 120.0° |
| H2 | CG | H3 | 109.5° | 109.5° |
| H4 | CB | H5 | 109.5° | 109.5° |
| H13 | NAB | H14 | 120.0° | 120.0° |
| H16 | CAA | H17 | 109.5° | 109.5° |
| H16 | CAA | H18 | 109.5° | 109.5° |
| H17 | CAA | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAJ | CAY | H11 | 180.0° | 180.0° |
| CAJ | CAK | CBA | H10 | 180.0° | 180.0° |
| CAK | CAJ | CAY | SAS | 179.9° | 180.0° |
| CAK | CAJ | CAY | CAL | 0.2° | 0.3° |
| CAJ | CAK | CBA | CAV | 179.7° | 180.0° |
| CAJ | CAK | CBA | CAZ | 0.1° | 0.3° |
| CAY | CAJ | CAK | CBA | 0.1° | 0.0° |
| CAJ | CAY | SAS | CAL | 179.8° | 179.7° |
| CAJ | CAY | SAS | CBB | 172.8° | 180.0° |
| CAJ | CAY | CAL | CAZ | 0.1° | 0.3° |
| CAJ | CAY | CAL | H9 | 179.9° | 179.8° |
| CAY | CAJ | CAK | H10 | 180.0° | 180.0° |
| OXT | C | CA | N | 55.1° | 0.0° |
| OXT | C | CA | O | 180.0° | 180.0° |
| OXT | C | CA | CB | 111.9° | 120.0° |
| OXT | C | CA | H6 | 151.7° | 120.0° |
| OXT | C | O | H7 | 0.0° | 0.0° |
| CAK | CBA | CAV | N | 50.6° | 0.2° |
| CAK | CBA | CAV | CAZ | 179.6° | 179.7° |
| CAK | CBA | CAV | OAE | 128.6° | 179.7° |
| CAK | CBA | CAZ | CAL | 0.2° | 0.3° |
| CAK | CBA | CAZ | CL1 | 179.9° | 179.7° |
| CBA | CAK | CAJ | H11 | 179.9° | 180.0° |
| CAY | SAS | CBB | CBE | 75.8° | 90.0° |
| CAY | SAS | CBB | CAX | 104.2° | 90.3° |
| SAS | CAY | CAL | CAZ | 179.8° | 180.0° |
| SAS | CAY | CAL | H9 | 0.2° | 0.0° |
| SAS | CAY | CAJ | H11 | 0.1° | 0.0° |
| CBB | SAS | CAY | CAL | 7.0° | 0.3° |
| SAS | CBB | CBE | CAX | 179.9° | 179.7° |
| SAS | CBB | CBE | CBC | 0.1° | 0.0° |
| SAS | CBB | CAX | CAA | 0.1° | 0.0° |
| SAS | CBB | CBE | CBD | 179.9° | 180.0° |
| SAS | CBB | CAX | NAR | 180.0° | 179.9° |
| CD | CG | CB | H2 | 121.3° | 119.9° |
| CD | CG | CB | H3 | 121.3° | 120.0° |
| CG | CD | OE2 | OE1 | 179.9° | 179.9° |
| CD | CG | CB | CA | 146.9° | 180.0° |
| CG | CD | OE1 | H1 | 179.9° | 179.9° |
| CD | CG | H2 | H3 | 115.8° | 120.1° |
| CD | CG | CB | H4 | 25.2° | 60.0° |
| CD | CG | CB | H5 | 91.5° | 60.0° |
| CG | CB | CA | N | 25.7° | 65.0° |
| CB | CG | CD | OE2 | 78.2° | 0.1° |
| CG | CB | CA | C | 140.9° | 175.0° |
| CB | CG | CD | OE1 | 101.7° | 180.0° |
| CG | CB | CA | H4 | 121.6° | 120.0° |
| CG | CB | CA | H5 | 121.7° | 120.0° |
| CB | CG | H2 | H3 | 115.7° | 120.0° |
| CG | CB | H4 | H5 | 114.7° | 120.1° |
| CG | CB | CA | H6 | 122.6° | 55.0° |
| CAY | CAL | CAZ | CBA | 0.1° | 0.0° |
| CAY | CAL | CAZ | H9 | 180.0° | 180.0° |
| CAY | CAL | CAZ | CL1 | 179.8° | 180.0° |
| CAL | CAY | CAJ | H11 | 179.8° | 179.7° |
| CA | N | CAV | H8 | 180.0° | 179.9° |
| N | CA | C | CB | 167.0° | 120.0° |
| N | CA | C | H6 | 96.6° | 120.0° |
| N | CA | C | O | 124.9° | 180.0° |
| N | CA | CB | H6 | 96.9° | 120.0° |
| CA | N | CAV | CBA | 179.7° | 180.0° |
| CA | N | CAV | OAE | 1.1° | 0.0° |
| N | CA | CB | H4 | 95.9° | 175.0° |
| N | CA | CB | H5 | 147.3° | 55.0° |
| CAV | N | CA | C | 148.0° | 85.0° |
| CAV | N | CA | CB | 45.3° | 154.9° |
| N | CAV | CBA | OAE | 179.2° | 179.9° |
| N | CAV | CBA | CAZ | 129.0° | 179.9° |
| CAV | N | CA | H6 | 51.5° | 35.0° |
| OE2 | CD | OE1 | H1 | 0.0° | 0.0° |
| OE2 | CD | CG | H2 | 43.1° | 120.0° |
| OE2 | CD | CG | H3 | 160.5° | 119.9° |
| C | CA | CB | H6 | 96.4° | 120.0° |
| C | CA | CB | H4 | 97.4° | 54.9° |
| C | CA | CB | H5 | 19.3° | 65.0° |
| CA | C | O | H7 | 179.9° | 179.9° |
| C | CA | N | H8 | 32.0° | 95.1° |
| O | C | CA | CB | 68.1° | 60.0° |
| O | C | CA | H6 | 28.3° | 60.0° |
| OE1 | CD | CG | H2 | 137.0° | 60.1° |
| OE1 | CD | CG | H3 | 19.6° | 60.0° |
| CA | CB | CG | H2 | 91.8° | 60.0° |
| CA | CB | CG | H3 | 25.5° | 60.0° |
| CA | CB | H4 | H5 | 114.7° | 119.9° |
| CB | CA | N | H8 | 134.7° | 25.0° |
| OAF | CBC | CBE | CBB | 0.2° | 0.0° |
| OAF | CBC | CBE | NAQ | 179.9° | 180.0° |
| OAF | CBC | CBE | CBD | 180.0° | 180.0° |
| OAF | CBC | NAQ | CAW | 180.0° | 179.9° |
| OAF | CBC | NAQ | H12 | 0.0° | 0.0° |
| CAV | CBA | CAZ | CAL | 179.8° | 180.0° |
| CAV | CBA | CAZ | CL1 | 0.5° | 0.0° |
| CBA | CAV | N | H8 | 0.3° | 0.1° |
| CAV | CBA | CAK | H10 | 0.2° | 0.0° |
| CAZ | CBA | CAV | OAE | 51.8° | 0.0° |
| CBA | CAZ | CAL | CL1 | 179.7° | 180.0° |
| CBA | CAZ | CAL | H9 | 179.9° | 179.9° |
| CAZ | CBA | CAK | H10 | 179.8° | 179.7° |
| OAE | CAV | N | H8 | 178.9° | 180.0° |
| CBB | CBE | CBC | CBD | 179.8° | 180.0° |
| CBB | CBE | CBC | NAQ | 180.0° | 180.0° |
| CBE | CBB | CAX | CAA | 179.9° | 179.7° |
| CBE | CBB | CAX | NAR | 0.0° | 0.4° |
| CBB | CBE | CBD | NAR | 0.1° | 0.0° |
| CBB | CBE | CBD | NAO | 180.0° | 179.9° |
| CAX | CBB | CBE | CBC | 179.9° | 179.7° |
| CBB | CAX | CAA | NAR | 179.9° | 179.8° |
| CAX | CBB | CBE | CBD | 0.0° | 0.3° |
| CBB | CAX | NAR | CBD | 0.1° | 0.4° |
| CBB | CAX | NAR | H15 | 179.9° | 179.8° |
| CBB | CAX | CAA | H16 | 90.1° | 90.0° |
| CBB | CAX | CAA | H17 | 150.0° | 149.9° |
| CBB | CAX | CAA | H18 | 29.9° | 30.0° |
| CBE | CBC | NAQ | CAW | 0.1° | 0.0° |
| CBC | CBE | CBD | NAR | 179.9° | 180.0° |
| CBC | CBE | CBD | NAO | 0.1° | 0.1° |
| CBE | CBC | NAQ | H12 | 179.9° | 180.0° |
| NAQ | CBC | CBE | CBD | 0.1° | 0.0° |
| CBC | NAQ | CAW | H12 | 180.0° | 179.9° |
| CBC | NAQ | CAW | NAO | 0.0° | 0.0° |
| CBC | NAQ | CAW | NAB | 180.0° | 180.0° |
| CAA | CAX | NAR | CBD | 180.0° | 179.7° |
| CAA | CAX | NAR | H15 | 0.0° | 0.0° |
| CAX | CAA | H16 | H17 | 120.0° | 120.0° |
| CAX | CAA | H16 | H18 | 120.0° | 120.0° |
| CAX | CAA | H17 | H18 | 120.0° | 119.9° |
| CL1 | CAZ | CAL | H9 | 0.2° | 0.0° |
| CBE | CBD | NAR | CAX | 0.1° | 0.3° |
| CBE | CBD | NAR | NAO | 180.0° | 179.9° |
| CBE | CBD | NAO | CAW | 0.0° | 0.0° |
| CBE | CBD | NAR | H15 | 179.9° | 180.0° |
| CAX | NAR | CBD | H15 | 180.0° | 179.7° |
| CAX | NAR | CBD | NAO | 180.0° | 179.8° |
| NAR | CAX | CAA | H16 | 90.1° | 89.8° |
| NAR | CAX | CAA | H17 | 29.9° | 30.2° |
| NAR | CAX | CAA | H18 | 149.9° | 150.1° |
| NAQ | CAW | NAO | CBD | 0.0° | 0.0° |
| NAQ | CAW | NAO | NAB | 180.0° | 179.9° |
| NAQ | CAW | NAB | H13 | 180.0° | 0.0° |
| NAQ | CAW | NAB | H14 | 0.0° | 180.0° |
| NAR | CBD | NAO | CAW | 180.0° | 180.0° |
| CBD | NAO | CAW | NAB | 180.0° | 179.9° |
| NAO | CBD | NAR | H15 | 0.0° | 0.1° |
| NAO | CAW | NAQ | H12 | 180.0° | 180.0° |
| NAO | CAW | NAB | H13 | 0.0° | 179.9° |
| NAO | CAW | NAB | H14 | 180.0° | 0.0° |
| NAB | CAW | NAQ | H12 | 0.0° | 0.1° |
| CAW | NAB | H13 | H14 | 180.0° | 180.0° |
| H2 | CG | CB | H4 | 146.6° | 180.0° |
| H2 | CG | CB | H5 | 29.8° | 59.9° |
| H3 | CG | CB | H4 | 96.1° | 60.0° |
| H3 | CG | CB | H5 | 147.2° | 180.0° |
| H4 | CB | CA | H6 | 1.0° | 65.0° |
| H5 | CB | CA | H6 | 115.7° | 175.0° |
| H6 | CA | N | H8 | 128.5° | 144.9° |
| H10 | CAK | CAJ | H11 | 0.0° | 0.0° |
| H16 | CAA | H17 | H18 | 120.0° | 120.1° |
