1LR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAI | CAG | doub | 1.22Å | 1.28Å | |
| CAE | CAF | sing | 1.38Å | 1.42Å | Aromatic |
| CAE | CAD | doub | 1.40Å | 1.40Å | Aromatic |
| CAG | OAH | sing | 1.35Å | 1.26Å | |
| CAG | CAD | sing | 1.47Å | 1.41Å | |
| CAF | CAA | doub | 1.38Å | 1.41Å | Aromatic |
| CAD | CAC | sing | 1.40Å | 1.43Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.46Å | Aromatic |
| CAC | CAB | doub | 1.39Å | 1.43Å | Aromatic |
| CAC | OAJ | sing | 1.36Å | 1.26Å | |
| CAB | NAK | sing | 1.40Å | 1.38Å | |
| NAK | CAL | sing | 1.35Å | 1.32Å | |
| OAM | CAL | doub | 1.22Å | 1.24Å | |
| CAL | CAN | sing | 1.48Å | 1.43Å | |
| CAS | CAN | doub | 1.40Å | 1.40Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.44Å | Aromatic |
| CAN | CAO | sing | 1.40Å | 1.38Å | Aromatic |
| CAR | CAQ | doub | 1.38Å | 1.38Å | Aromatic |
| CAO | CAP | doub | 1.38Å | 1.43Å | Aromatic |
| CAQ | CAP | sing | 1.38Å | 1.40Å | Aromatic |
| OAH | H1 | sing | 0.97Å | 0.95Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAA | H4 | sing | 1.08Å | 1.08Å | |
| CAO | H5 | sing | 1.08Å | 1.08Å | |
| CAP | H6 | sing | 1.08Å | 1.08Å | |
| CAQ | H7 | sing | 1.08Å | 1.08Å | |
| CAR | H8 | sing | 1.08Å | 1.08Å | |
| CAS | H9 | sing | 1.08Å | 1.08Å | |
| OAJ | H10 | sing | 0.97Å | 0.95Å | |
| NAK | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAI | CAG | OAH | 116.8° | 120.0° |
| OAI | CAG | CAD | 122.4° | 120.0° |
| CAF | CAE | CAD | 123.0° | 120.0° |
| CAE | CAF | CAA | 116.3° | 120.3° |
| CAF | CAE | H2 | 118.5° | 120.0° |
| CAE | CAF | H3 | 121.8° | 119.8° |
| CAE | CAD | CAG | 120.6° | 120.2° |
| CAE | CAD | CAC | 120.6° | 119.7° |
| CAD | CAE | H2 | 118.5° | 119.9° |
| OAH | CAG | CAD | 120.7° | 120.0° |
| CAG | OAH | H1 | 109.5° | 117.0° |
| CAG | CAD | CAC | 118.8° | 120.2° |
| CAF | CAA | CAB | 123.0° | 120.4° |
| CAA | CAF | H3 | 121.9° | 119.9° |
| CAF | CAA | H4 | 118.5° | 119.8° |
| CAD | CAC | CAB | 119.0° | 119.7° |
| CAD | CAC | OAJ | 118.1° | 120.2° |
| CAA | CAB | CAC | 118.1° | 119.9° |
| CAA | CAB | NAK | 126.8° | 120.1° |
| CAB | CAA | H4 | 118.5° | 119.8° |
| CAB | CAC | OAJ | 122.8° | 120.2° |
| CAC | CAB | NAK | 115.1° | 120.0° |
| CAC | OAJ | H10 | 109.5° | 114.0° |
| CAB | NAK | CAL | 129.3° | 120.0° |
| CAB | NAK | H11 | 115.3° | 120.0° |
| NAK | CAL | OAM | 122.7° | 120.0° |
| NAK | CAL | CAN | 118.0° | 120.0° |
| CAL | NAK | H11 | 115.3° | 120.0° |
| OAM | CAL | CAN | 119.2° | 120.0° |
| CAL | CAN | CAS | 118.9° | 120.1° |
| CAL | CAN | CAO | 123.5° | 120.2° |
| CAN | CAS | CAR | 120.4° | 119.9° |
| CAS | CAN | CAO | 117.6° | 119.7° |
| CAN | CAS | H9 | 119.8° | 120.1° |
| CAS | CAR | CAQ | 120.8° | 120.1° |
| CAS | CAR | H8 | 119.6° | 120.0° |
| CAR | CAS | H9 | 119.8° | 120.0° |
| CAN | CAO | CAP | 122.8° | 119.9° |
| CAN | CAO | H5 | 118.5° | 120.0° |
| CAR | CAQ | CAP | 119.4° | 120.3° |
| CAR | CAQ | H7 | 120.3° | 119.9° |
| CAQ | CAR | H8 | 119.6° | 119.9° |
| CAO | CAP | CAQ | 119.0° | 120.1° |
| CAP | CAO | H5 | 118.6° | 120.1° |
| CAO | CAP | H6 | 120.5° | 119.9° |
| CAQ | CAP | H6 | 120.5° | 120.0° |
| CAP | CAQ | H7 | 120.3° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAI | CAG | CAD | CAE | 1.4° | 180.0° |
| OAI | CAG | OAH | CAD | 177.5° | 179.9° |
| OAI | CAG | CAD | CAC | 178.0° | 0.1° |
| OAI | CAG | OAH | H1 | 0.0° | 0.1° |
| CAF | CAE | CAD | H2 | 180.0° | 179.9° |
| CAF | CAE | CAD | CAG | 178.3° | 180.0° |
| CAE | CAF | CAA | H3 | 180.0° | 179.9° |
| CAF | CAE | CAD | CAC | 2.4° | 0.1° |
| CAE | CAF | CAA | CAB | 1.1° | 0.0° |
| CAE | CAF | CAA | H4 | 178.9° | 180.0° |
| CAE | CAD | CAG | OAH | 176.0° | 0.1° |
| CAE | CAD | CAG | CAC | 179.3° | 179.9° |
| CAD | CAE | CAF | CAA | 2.2° | 0.0° |
| CAE | CAD | CAC | CAB | 1.3° | 0.1° |
| CAE | CAD | CAC | OAJ | 179.7° | 179.7° |
| CAD | CAE | CAF | H3 | 177.8° | 180.0° |
| OAH | CAG | CAD | CAC | 4.6° | 180.0° |
| CAG | CAD | CAC | CAB | 179.4° | 180.0° |
| CAG | CAD | CAC | OAJ | 0.3° | 0.3° |
| CAD | CAG | OAH | H1 | 177.5° | 180.0° |
| CAG | CAD | CAE | H2 | 1.7° | 0.0° |
| CAF | CAA | CAB | H4 | 180.0° | 180.0° |
| CAF | CAA | CAB | CAC | 0.1° | 0.1° |
| CAF | CAA | CAB | NAK | 177.1° | 179.7° |
| CAA | CAF | CAE | H2 | 177.8° | 180.0° |
| CAD | CAC | CAB | CAA | 0.2° | 0.1° |
| CAD | CAC | CAB | OAJ | 179.0° | 179.7° |
| CAD | CAC | CAB | NAK | 177.5° | 179.7° |
| CAC | CAD | CAE | H2 | 177.6° | 180.0° |
| CAD | CAC | OAJ | H10 | 180.0° | 89.7° |
| CAA | CAB | CAC | NAK | 177.3° | 179.8° |
| CAA | CAB | CAC | OAJ | 179.2° | 179.7° |
| CAA | CAB | NAK | CAL | 2.5° | 24.8° |
| CAB | CAA | CAF | H3 | 178.9° | 180.0° |
| CAA | CAB | NAK | H11 | 177.6° | 155.2° |
| CAC | CAB | NAK | CAL | 174.6° | 154.9° |
| CAC | CAB | CAA | H4 | 179.9° | 180.0° |
| CAB | CAC | OAJ | H10 | 1.0° | 90.0° |
| CAC | CAB | NAK | H11 | 5.4° | 25.1° |
| OAJ | CAC | CAB | NAK | 3.5° | 0.0° |
| CAB | NAK | CAL | H11 | 180.0° | 180.0° |
| CAB | NAK | CAL | OAM | 16.1° | 5.6° |
| CAB | NAK | CAL | CAN | 166.1° | 174.5° |
| NAK | CAB | CAA | H4 | 2.9° | 0.2° |
| NAK | CAL | OAM | CAN | 177.8° | 179.9° |
| NAK | CAL | CAN | CAS | 150.9° | 0.2° |
| NAK | CAL | CAN | CAO | 30.2° | 180.0° |
| OAM | CAL | CAN | CAS | 27.0° | 179.7° |
| OAM | CAL | CAN | CAO | 151.9° | 0.0° |
| OAM | CAL | NAK | H11 | 163.9° | 174.4° |
| CAL | CAN | CAS | CAO | 179.0° | 179.7° |
| CAL | CAN | CAS | CAR | 179.0° | 179.7° |
| CAL | CAN | CAO | CAP | 179.8° | 180.0° |
| CAL | CAN | CAO | H5 | 0.3° | 0.0° |
| CAL | CAN | CAS | H9 | 1.0° | 0.0° |
| CAN | CAL | NAK | H11 | 13.9° | 5.5° |
| CAN | CAS | CAR | H9 | 180.0° | 179.7° |
| CAN | CAS | CAR | CAQ | 1.4° | 0.6° |
| CAS | CAN | CAO | CAP | 0.8° | 0.3° |
| CAS | CAN | CAO | H5 | 179.2° | 179.8° |
| CAN | CAS | CAR | H8 | 178.7° | 179.7° |
| CAR | CAS | CAN | CAO | 0.0° | 0.6° |
| CAS | CAR | CAQ | H8 | 180.0° | 179.7° |
| CAS | CAR | CAQ | CAP | 1.8° | 0.4° |
| CAS | CAR | CAQ | H7 | 178.2° | 179.7° |
| CAN | CAO | CAP | H5 | 180.0° | 179.9° |
| CAN | CAO | CAP | CAQ | 0.3° | 0.1° |
| CAN | CAO | CAP | H6 | 179.7° | 180.0° |
| CAO | CAN | CAS | H9 | 180.0° | 179.7° |
| CAR | CAQ | CAP | CAO | 1.0° | 0.1° |
| CAR | CAQ | CAP | H7 | 180.0° | 179.9° |
| CAR | CAQ | CAP | H6 | 179.0° | 179.9° |
| CAQ | CAR | CAS | H9 | 178.7° | 179.7° |
| CAO | CAP | CAQ | H6 | 180.0° | 180.0° |
| CAO | CAP | CAQ | H7 | 179.0° | 180.0° |
| CAQ | CAP | CAO | H5 | 179.7° | 180.0° |
| CAP | CAQ | CAR | H8 | 178.2° | 180.0° |
| H2 | CAE | CAF | H3 | 2.2° | 0.1° |
| H3 | CAF | CAA | H4 | 1.1° | 0.1° |
| H5 | CAO | CAP | H6 | 0.3° | 0.0° |
| H6 | CAP | CAQ | H7 | 1.0° | 0.0° |
| H7 | CAQ | CAR | H8 | 1.8° | 0.0° |
| H8 | CAR | CAS | H9 | 1.3° | 0.0° |
