67K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAM | CAI | sing | 1.36Å | 1.38Å | |
| CAI | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CAK | CAN | sing | 1.48Å | 1.40Å | |
| CAK | NAL | doub | 1.33Å | 1.36Å | Aromatic |
| CAG | NAL | sing | 1.32Å | 1.37Å | Aromatic |
| CAG | CAD | sing | 1.48Å | 1.42Å | |
| CAC | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.41Å | Aromatic |
| CAN | OAO | doub | 1.21Å | 1.23Å | |
| CAD | NAE | sing | 1.33Å | 1.36Å | Aromatic |
| CAB | CAA | doub | 1.39Å | 1.39Å | Aromatic |
| NAE | CAF | doub | 1.32Å | 1.44Å | Aromatic |
| CAA | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAA | H3 | sing | 1.08Å | 1.08Å | |
| CAN | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| OAM | H7 | sing | 0.97Å | 0.95Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAM | CAI | CAJ | 120.5° | 120.8° |
| OAM | CAI | CAH | 120.0° | 120.7° |
| CAI | OAM | H7 | 109.5° | 114.0° |
| CAJ | CAI | CAH | 119.4° | 118.5° |
| CAI | CAJ | CAK | 119.7° | 119.2° |
| CAI | CAJ | H6 | 120.1° | 120.4° |
| CAI | CAH | CAG | 120.3° | 119.2° |
| CAI | CAH | H5 | 119.8° | 120.4° |
| CAJ | CAK | CAN | 118.9° | 119.7° |
| CAJ | CAK | NAL | 119.5° | 120.7° |
| CAK | CAJ | H6 | 120.2° | 120.4° |
| CAH | CAG | NAL | 118.0° | 120.8° |
| CAH | CAG | CAD | 122.0° | 119.6° |
| CAG | CAH | H5 | 119.8° | 120.4° |
| CAN | CAK | NAL | 121.7° | 119.7° |
| CAK | CAN | OAO | 122.3° | 120.0° |
| CAK | CAN | H4 | 118.9° | 120.0° |
| CAK | NAL | CAG | 123.0° | 121.6° |
| NAL | CAG | CAD | 119.9° | 119.6° |
| CAG | CAD | CAC | 122.9° | 119.7° |
| CAG | CAD | NAE | 120.4° | 119.7° |
| CAD | CAC | CAB | 120.7° | 119.1° |
| CAC | CAD | NAE | 116.6° | 120.6° |
| CAD | CAC | H1 | 119.6° | 120.5° |
| CAC | CAB | CAA | 123.2° | 118.5° |
| CAB | CAC | H1 | 119.6° | 120.5° |
| CAC | CAB | H2 | 118.4° | 120.7° |
| OAO | CAN | H4 | 118.8° | 120.0° |
| CAD | NAE | CAF | 123.3° | 121.6° |
| CAB | CAA | CAF | 116.0° | 119.4° |
| CAA | CAB | H2 | 118.4° | 120.8° |
| CAB | CAA | H3 | 122.0° | 120.3° |
| NAE | CAF | CAA | 120.2° | 120.9° |
| NAE | CAF | H8 | 119.9° | 119.6° |
| CAF | CAA | H3 | 122.0° | 120.3° |
| CAA | CAF | H8 | 119.9° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAM | CAI | CAJ | CAH | 179.1° | 179.8° |
| OAM | CAI | CAJ | CAK | 179.5° | 180.0° |
| OAM | CAI | CAH | CAG | 179.8° | 179.8° |
| OAM | CAI | CAH | H5 | 0.2° | 0.2° |
| OAM | CAI | CAJ | H6 | 0.5° | 0.0° |
| CAI | CAJ | CAK | H6 | 180.0° | 180.0° |
| CAJ | CAI | CAH | CAG | 0.7° | 0.0° |
| CAI | CAJ | CAK | CAN | 180.0° | 180.0° |
| CAI | CAJ | CAK | NAL | 0.5° | 0.5° |
| CAJ | CAI | CAH | H5 | 179.3° | 180.0° |
| CAJ | CAI | OAM | H7 | 180.0° | 90.0° |
| CAH | CAI | CAJ | CAK | 0.3° | 0.2° |
| CAI | CAH | CAG | H5 | 180.0° | 180.0° |
| CAI | CAH | CAG | NAL | 1.2° | 0.0° |
| CAI | CAH | CAG | CAD | 179.4° | 179.7° |
| CAH | CAI | CAJ | H6 | 179.7° | 179.8° |
| CAH | CAI | OAM | H7 | 0.9° | 90.2° |
| CAJ | CAK | CAN | NAL | 179.5° | 179.5° |
| CAJ | CAK | NAL | CAG | 1.0° | 0.6° |
| CAJ | CAK | CAN | OAO | 176.8° | 179.5° |
| CAJ | CAK | CAN | H4 | 3.2° | 0.5° |
| CAH | CAG | NAL | CAK | 1.4° | 0.3° |
| CAH | CAG | NAL | CAD | 178.2° | 179.7° |
| CAH | CAG | CAD | CAC | 2.4° | 179.7° |
| CAH | CAG | CAD | NAE | 179.1° | 0.3° |
| CAN | CAK | NAL | CAG | 179.4° | 180.0° |
| CAK | CAN | OAO | H4 | 180.0° | 180.0° |
| CAN | CAK | CAJ | H6 | 0.0° | 0.0° |
| CAK | NAL | CAG | CAD | 179.6° | 180.0° |
| NAL | CAK | CAN | OAO | 3.7° | 0.0° |
| NAL | CAK | CAN | H4 | 176.3° | 180.0° |
| NAL | CAK | CAJ | H6 | 179.5° | 179.5° |
| NAL | CAG | CAD | CAC | 175.7° | 0.0° |
| NAL | CAG | CAD | NAE | 2.7° | 180.0° |
| NAL | CAG | CAH | H5 | 178.8° | 180.0° |
| CAG | CAD | CAC | NAE | 178.5° | 180.0° |
| CAG | CAD | CAC | CAB | 179.0° | 180.0° |
| CAG | CAD | NAE | CAF | 178.1° | 180.0° |
| CAG | CAD | CAC | H1 | 1.0° | 0.3° |
| CAD | CAG | CAH | H5 | 0.6° | 0.3° |
| CAD | CAC | CAB | H1 | 180.0° | 179.7° |
| CAD | CAC | CAB | CAA | 1.3° | 0.0° |
| CAC | CAD | NAE | CAF | 0.4° | 0.1° |
| CAD | CAC | CAB | H2 | 178.7° | 180.0° |
| CAB | CAC | CAD | NAE | 0.6° | 0.0° |
| CAC | CAB | CAA | H2 | 180.0° | 180.0° |
| CAC | CAB | CAA | CAF | 0.9° | 0.0° |
| CAC | CAB | CAA | H3 | 179.1° | 180.0° |
| CAD | NAE | CAF | CAA | 0.7° | 0.1° |
| NAE | CAD | CAC | H1 | 179.4° | 179.7° |
| CAD | NAE | CAF | H8 | 179.2° | 180.0° |
| CAB | CAA | CAF | NAE | 0.1° | 0.1° |
| CAB | CAA | CAF | H3 | 180.0° | 180.0° |
| CAA | CAB | CAC | H1 | 178.7° | 179.7° |
| CAB | CAA | CAF | H8 | 179.9° | 180.0° |
| NAE | CAF | CAA | H8 | 180.0° | 179.9° |
| NAE | CAF | CAA | H3 | 179.9° | 179.9° |
| CAF | CAA | CAB | H2 | 179.1° | 180.0° |
| H1 | CAC | CAB | H2 | 1.3° | 0.3° |
| H2 | CAB | CAA | H3 | 0.9° | 0.0° |
| H3 | CAA | CAF | H8 | 0.1° | 0.0° |
