1UR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAB | doub | 1.21Å | 1.25Å | |
| OAA | CAB | sing | 1.35Å | 1.24Å | |
| CAB | CAD | sing | 1.48Å | 1.44Å | |
| CAD | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.41Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAE | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | CAG | doub | 1.40Å | 1.41Å | Aromatic |
| CAF | CAG | sing | 1.40Å | 1.41Å | Aromatic |
| CAG | CAJ | sing | 1.48Å | 1.44Å | |
| CAJ | OAT | sing | 1.34Å | 1.36Å | |
| CAJ | CAK | doub | 1.36Å | 1.42Å | |
| OAT | CAS | sing | 1.35Å | 1.37Å | |
| CAK | CAL | sing | 1.42Å | 1.40Å | |
| CAS | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAS | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAN | sing | 1.48Å | 1.43Å | |
| CAL | OAM | doub | 1.22Å | 1.26Å | |
| CAN | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAP | doub | 1.39Å | 1.41Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | H1 | sing | 1.08Å | 1.08Å | |
| CAO | H2 | sing | 1.08Å | 1.08Å | |
| CAP | H3 | sing | 1.08Å | 1.08Å | |
| CAQ | H4 | sing | 1.08Å | 1.08Å | |
| CAR | H5 | sing | 1.08Å | 1.08Å | |
| CAF | H6 | sing | 1.08Å | 1.08Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| OAA | H8 | sing | 0.97Å | 0.95Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAB | OAA | 115.6° | 120.0° |
| OAC | CAB | CAD | 124.3° | 120.0° |
| OAA | CAB | CAD | 120.1° | 120.0° |
| CAB | OAA | H8 | 109.5° | 117.0° |
| CAB | CAD | CAI | 122.1° | 120.0° |
| CAB | CAD | CAE | 121.5° | 120.0° |
| CAI | CAD | CAE | 116.4° | 120.0° |
| CAD | CAI | CAH | 121.9° | 120.0° |
| CAD | CAI | H9 | 119.0° | 120.0° |
| CAD | CAE | CAF | 122.0° | 120.0° |
| CAD | CAE | H7 | 119.0° | 120.0° |
| CAI | CAH | CAG | 122.4° | 120.0° |
| CAH | CAI | H9 | 119.0° | 120.0° |
| CAI | CAH | H10 | 118.8° | 120.0° |
| CAE | CAF | CAG | 121.7° | 120.0° |
| CAE | CAF | H6 | 119.2° | 120.1° |
| CAF | CAE | H7 | 119.0° | 120.0° |
| CAH | CAG | CAF | 115.5° | 120.0° |
| CAH | CAG | CAJ | 120.1° | 120.0° |
| CAG | CAH | H10 | 118.8° | 120.0° |
| CAF | CAG | CAJ | 124.4° | 120.0° |
| CAG | CAF | H6 | 119.2° | 120.0° |
| CAG | CAJ | OAT | 113.6° | 118.8° |
| CAG | CAJ | CAK | 127.2° | 118.7° |
| OAT | CAJ | CAK | 119.1° | 122.5° |
| CAJ | OAT | CAS | 122.2° | 122.4° |
| CAJ | CAK | CAL | 120.8° | 119.5° |
| CAJ | CAK | H1 | 119.6° | 120.3° |
| OAT | CAS | CAR | 118.1° | 120.8° |
| OAT | CAS | CAN | 118.9° | 119.8° |
| CAK | CAL | CAN | 117.3° | 117.3° |
| CAK | CAL | OAM | 120.7° | 121.3° |
| CAL | CAK | H1 | 119.6° | 120.2° |
| CAR | CAS | CAN | 123.0° | 119.3° |
| CAS | CAR | CAQ | 118.9° | 119.9° |
| CAS | CAR | H5 | 120.5° | 120.0° |
| CAS | CAN | CAL | 121.4° | 118.4° |
| CAS | CAN | CAO | 117.6° | 120.2° |
| CAR | CAQ | CAP | 118.2° | 120.7° |
| CAR | CAQ | H4 | 120.9° | 119.6° |
| CAQ | CAR | H5 | 120.5° | 120.1° |
| CAN | CAL | OAM | 121.9° | 121.3° |
| CAL | CAN | CAO | 121.0° | 121.3° |
| CAN | CAO | CAP | 120.3° | 119.6° |
| CAN | CAO | H2 | 119.9° | 120.2° |
| CAQ | CAP | CAO | 121.9° | 120.3° |
| CAQ | CAP | H3 | 119.1° | 119.9° |
| CAP | CAQ | H4 | 120.9° | 119.6° |
| CAP | CAO | H2 | 119.8° | 120.2° |
| CAO | CAP | H3 | 119.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAB | OAA | CAD | 179.9° | 179.9° |
| OAC | CAB | CAD | CAI | 5.9° | 0.1° |
| OAC | CAB | CAD | CAE | 174.9° | 179.7° |
| OAC | CAB | OAA | H8 | 0.0° | 0.0° |
| OAA | CAB | CAD | CAI | 174.0° | 180.0° |
| OAA | CAB | CAD | CAE | 5.2° | 0.4° |
| CAB | CAD | CAI | CAE | 179.2° | 179.6° |
| CAB | CAD | CAI | CAH | 179.0° | 180.0° |
| CAB | CAD | CAE | CAF | 179.1° | 179.7° |
| CAB | CAD | CAE | H7 | 0.9° | 0.4° |
| CAD | CAB | OAA | H8 | 179.9° | 180.0° |
| CAB | CAD | CAI | H9 | 1.0° | 0.3° |
| CAD | CAI | CAH | H9 | 180.0° | 179.7° |
| CAI | CAD | CAE | CAF | 0.1° | 0.1° |
| CAD | CAI | CAH | CAG | 0.3° | 0.6° |
| CAI | CAD | CAE | H7 | 180.0° | 180.0° |
| CAD | CAI | CAH | H10 | 179.7° | 179.9° |
| CAE | CAD | CAI | CAH | 0.2° | 0.3° |
| CAD | CAE | CAF | H7 | 180.0° | 179.9° |
| CAD | CAE | CAF | CAG | 0.1° | 0.1° |
| CAD | CAE | CAF | H6 | 179.9° | 180.0° |
| CAE | CAD | CAI | H9 | 179.9° | 179.9° |
| CAI | CAH | CAG | H10 | 180.0° | 179.5° |
| CAI | CAH | CAG | CAF | 0.4° | 0.6° |
| CAI | CAH | CAG | CAJ | 179.9° | 179.7° |
| CAE | CAF | CAG | CAH | 0.3° | 0.3° |
| CAE | CAF | CAG | H6 | 180.0° | 179.9° |
| CAE | CAF | CAG | CAJ | 179.8° | 180.0° |
| CAH | CAG | CAF | CAJ | 179.5° | 179.7° |
| CAH | CAG | CAJ | OAT | 0.4° | 179.7° |
| CAH | CAG | CAJ | CAK | 176.9° | 0.8° |
| CAH | CAG | CAF | H6 | 179.7° | 179.8° |
| CAG | CAH | CAI | H9 | 179.7° | 179.7° |
| CAF | CAG | CAJ | OAT | 179.9° | 0.0° |
| CAF | CAG | CAJ | CAK | 2.6° | 179.5° |
| CAG | CAF | CAE | H7 | 179.9° | 180.0° |
| CAF | CAG | CAH | H10 | 179.6° | 179.9° |
| CAG | CAJ | OAT | CAK | 177.5° | 179.4° |
| CAG | CAJ | OAT | CAS | 177.0° | 180.0° |
| CAG | CAJ | CAK | CAL | 179.5° | 180.0° |
| CAG | CAJ | CAK | H1 | 0.5° | 0.3° |
| CAJ | CAG | CAF | H6 | 0.2° | 0.1° |
| CAJ | CAG | CAH | H10 | 0.1° | 0.2° |
| OAT | CAJ | CAK | CAL | 2.4° | 0.5° |
| CAJ | OAT | CAS | CAR | 175.6° | 179.7° |
| CAJ | OAT | CAS | CAN | 3.8° | 0.3° |
| OAT | CAJ | CAK | H1 | 177.6° | 179.7° |
| CAK | CAJ | OAT | CAS | 5.5° | 0.6° |
| CAJ | CAK | CAL | H1 | 180.0° | 179.8° |
| CAJ | CAK | CAL | CAN | 2.2° | 0.2° |
| CAJ | CAK | CAL | OAM | 174.6° | 179.8° |
| OAT | CAS | CAR | CAN | 179.4° | 180.0° |
| OAT | CAS | CAR | CAQ | 178.6° | 180.0° |
| OAT | CAS | CAN | CAL | 1.1° | 0.0° |
| OAT | CAS | CAN | CAO | 177.0° | 180.0° |
| OAT | CAS | CAR | H5 | 1.4° | 0.0° |
| CAK | CAL | CAN | CAS | 4.0° | 0.0° |
| CAK | CAL | CAN | OAM | 176.8° | 180.0° |
| CAK | CAL | CAN | CAO | 174.1° | 180.0° |
| CAS | CAR | CAQ | H5 | 180.0° | 180.0° |
| CAR | CAS | CAN | CAL | 179.5° | 180.0° |
| CAR | CAS | CAN | CAO | 2.4° | 0.0° |
| CAS | CAR | CAQ | CAP | 0.2° | 0.0° |
| CAS | CAR | CAQ | H4 | 179.7° | 180.0° |
| CAN | CAS | CAR | CAQ | 0.8° | 0.0° |
| CAS | CAN | CAL | CAO | 178.0° | 180.0° |
| CAS | CAN | CAL | OAM | 172.8° | 180.0° |
| CAS | CAN | CAO | CAP | 3.0° | 0.1° |
| CAS | CAN | CAO | H2 | 177.0° | 180.0° |
| CAN | CAS | CAR | H5 | 179.2° | 180.0° |
| CAR | CAQ | CAP | H4 | 180.0° | 180.0° |
| CAR | CAQ | CAP | CAO | 0.4° | 0.0° |
| CAR | CAQ | CAP | H3 | 179.6° | 179.9° |
| CAL | CAN | CAO | CAP | 178.9° | 179.9° |
| CAN | CAL | CAK | H1 | 177.8° | 180.0° |
| CAL | CAN | CAO | H2 | 1.1° | 0.0° |
| OAM | CAL | CAN | CAO | 9.1° | 0.0° |
| OAM | CAL | CAK | H1 | 5.4° | 0.0° |
| CAN | CAO | CAP | CAQ | 2.1° | 0.1° |
| CAN | CAO | CAP | H2 | 180.0° | 179.9° |
| CAN | CAO | CAP | H3 | 177.9° | 180.0° |
| CAQ | CAP | CAO | H3 | 180.0° | 179.9° |
| CAQ | CAP | CAO | H2 | 177.9° | 180.0° |
| CAP | CAQ | CAR | H5 | 179.8° | 180.0° |
| CAO | CAP | CAQ | H4 | 179.6° | 180.0° |
| H2 | CAO | CAP | H3 | 2.1° | 0.1° |
| H3 | CAP | CAQ | H4 | 0.4° | 0.1° |
| H4 | CAQ | CAR | H5 | 0.3° | 0.0° |
| H6 | CAF | CAE | H7 | 0.1° | 0.1° |
| H9 | CAI | CAH | H10 | 0.3° | 0.2° |
