2XR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAJ | CAI | doub | 1.21Å | 1.22Å | |
| CAP | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.42Å | Aromatic |
| CAI | CAH | sing | 1.51Å | 1.49Å | |
| CAI | CAN | sing | 1.42Å | 1.50Å | |
| CAQ | CAR | sing | 1.39Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.48Å | 1.44Å | Aromatic |
| CAO | CAK | doub | 1.40Å | 1.38Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAS | sing | 1.39Å | 1.43Å | Aromatic |
| CAK | NAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | NAL | sing | 1.35Å | 1.34Å | Aromatic |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.08Å | 1.08Å | |
| CAQ | H5 | sing | 1.08Å | 1.08Å | |
| CAR | H6 | sing | 1.08Å | 1.08Å | |
| CAS | H7 | sing | 1.08Å | 1.08Å | |
| NAL | H8 | sing | 0.97Å | 1.00Å | |
| CAM | H9 | sing | 1.08Å | 1.08Å | |
| CAH | CL1 | sing | 1.80Å | 17.65Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAJ | CAI | CAH | 118.0° | 120.0° |
| OAJ | CAI | CAN | 119.6° | 120.1° |
| CAQ | CAP | CAO | 120.6° | 119.6° |
| CAP | CAQ | CAR | 119.9° | 120.3° |
| CAQ | CAP | H4 | 119.7° | 120.2° |
| CAP | CAQ | H5 | 120.1° | 119.8° |
| CAP | CAO | CAN | 133.3° | 133.9° |
| CAP | CAO | CAK | 119.6° | 120.2° |
| CAO | CAP | H4 | 119.7° | 120.2° |
| CAH | CAI | CAN | 122.4° | 120.0° |
| CAI | CAH | H1 | 97.3° | 109.5° |
| CAI | CAH | H2 | 97.4° | 109.5° |
| CAI | CAH | CL1 | 154.4° | 109.4° |
| CAI | CAN | CAO | 126.0° | 126.9° |
| CAI | CAN | CAM | 127.6° | 126.9° |
| CAQ | CAR | CAS | 119.8° | 120.6° |
| CAR | CAQ | H5 | 120.0° | 119.9° |
| CAQ | CAR | H6 | 120.1° | 119.7° |
| CAN | CAO | CAK | 107.0° | 105.9° |
| CAO | CAN | CAM | 106.4° | 106.2° |
| CAO | CAK | CAS | 119.8° | 119.3° |
| CAO | CAK | NAL | 107.7° | 107.7° |
| CAN | CAM | NAL | 108.1° | 109.6° |
| CAN | CAM | H9 | 125.9° | 125.2° |
| CAR | CAS | CAK | 120.3° | 119.9° |
| CAS | CAR | H6 | 120.1° | 119.7° |
| CAR | CAS | H7 | 119.9° | 120.0° |
| CAS | CAK | NAL | 132.5° | 133.0° |
| CAK | CAS | H7 | 119.8° | 120.1° |
| CAK | NAL | CAM | 110.8° | 110.7° |
| CAK | NAL | H8 | 124.6° | 124.6° |
| CAM | NAL | H8 | 124.6° | 124.7° |
| NAL | CAM | H9 | 126.0° | 125.2° |
| H1 | CAH | H2 | 109.5° | 109.5° |
| H1 | CAH | CL1 | 97.3° | 109.4° |
| H2 | CAH | CL1 | 97.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | CAI | CAH | CAN | 178.8° | 180.0° |
| OAJ | CAI | CAN | CAO | 14.2° | 0.3° |
| OAJ | CAI | CAN | CAM | 164.8° | 180.0° |
| OAJ | CAI | CAH | H1 | 41.1° | 120.0° |
| OAJ | CAI | CAH | H2 | 69.8° | 120.0° |
| OAJ | CAI | CAH | CL1 | 165.7° | 0.0° |
| CAQ | CAP | CAO | H4 | 180.0° | 179.9° |
| CAP | CAQ | CAR | H5 | 180.0° | 180.0° |
| CAQ | CAP | CAO | CAN | 179.8° | 180.0° |
| CAQ | CAP | CAO | CAK | 0.0° | 0.0° |
| CAP | CAQ | CAR | CAS | 0.4° | 0.0° |
| CAP | CAQ | CAR | H6 | 179.6° | 180.0° |
| CAP | CAO | CAN | CAI | 0.8° | 0.1° |
| CAO | CAP | CAQ | CAR | 0.4° | 0.0° |
| CAP | CAO | CAN | CAK | 179.8° | 179.9° |
| CAP | CAO | CAN | CAM | 180.0° | 179.8° |
| CAP | CAO | CAK | CAS | 0.2° | 0.0° |
| CAP | CAO | CAK | NAL | 180.0° | 179.9° |
| CAO | CAP | CAQ | H5 | 179.7° | 180.0° |
| CAH | CAI | CAN | CAO | 166.9° | 179.7° |
| CAH | CAI | CAN | CAM | 14.0° | 0.0° |
| CAI | CAH | H1 | H2 | 100.5° | 120.1° |
| CAI | CAH | H1 | CL1 | 159.0° | 120.0° |
| CAI | CAH | H2 | CL1 | 159.0° | 120.0° |
| CAI | CAN | CAO | CAM | 179.2° | 179.7° |
| CAI | CAN | CAO | CAK | 179.4° | 180.0° |
| CAI | CAN | CAM | NAL | 179.3° | 179.8° |
| CAN | CAI | CAH | H1 | 137.8° | 60.0° |
| CAN | CAI | CAH | H2 | 111.4° | 60.0° |
| CAI | CAN | CAM | H9 | 0.7° | 0.0° |
| CAN | CAI | CAH | CL1 | 13.2° | 180.0° |
| CAQ | CAR | CAS | H6 | 180.0° | 179.9° |
| CAQ | CAR | CAS | CAK | 0.2° | 0.0° |
| CAR | CAQ | CAP | H4 | 179.6° | 179.9° |
| CAQ | CAR | CAS | H7 | 179.8° | 179.9° |
| CAN | CAO | CAK | CAS | 179.6° | 180.0° |
| CAN | CAO | CAK | NAL | 0.1° | 0.0° |
| CAO | CAN | CAM | NAL | 0.1° | 0.5° |
| CAN | CAO | CAP | H4 | 0.2° | 0.1° |
| CAO | CAN | CAM | H9 | 179.8° | 179.7° |
| CAK | CAO | CAN | CAM | 0.2° | 0.3° |
| CAO | CAK | CAS | CAR | 0.1° | 0.0° |
| CAO | CAK | CAS | NAL | 179.7° | 180.0° |
| CAO | CAK | NAL | CAM | 0.1° | 0.3° |
| CAK | CAO | CAP | H4 | 180.0° | 180.0° |
| CAO | CAK | CAS | H7 | 179.9° | 180.0° |
| CAO | CAK | NAL | H8 | 179.9° | 180.0° |
| CAN | CAM | NAL | CAK | 0.1° | 0.5° |
| CAN | CAM | NAL | H9 | 180.0° | 179.8° |
| CAN | CAM | NAL | H8 | 180.0° | 179.8° |
| CAR | CAS | CAK | H7 | 180.0° | 180.0° |
| CAR | CAS | CAK | NAL | 179.8° | 180.0° |
| CAS | CAR | CAQ | H5 | 179.6° | 180.0° |
| CAS | CAK | NAL | CAM | 179.7° | 179.7° |
| CAK | CAS | CAR | H6 | 179.8° | 180.0° |
| CAS | CAK | NAL | H8 | 0.3° | 0.0° |
| CAK | NAL | CAM | H8 | 180.0° | 179.7° |
| NAL | CAK | CAS | H7 | 0.2° | 0.0° |
| CAK | NAL | CAM | H9 | 179.9° | 179.7° |
| H1 | CAH | H2 | CL1 | 100.5° | 120.0° |
| H4 | CAP | CAQ | H5 | 0.3° | 0.0° |
| H5 | CAQ | CAR | H6 | 0.4° | 0.1° |
| H6 | CAR | CAS | H7 | 0.2° | 0.0° |
| H8 | NAL | CAM | H9 | 0.1° | 0.0° |
