67L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAO | CAN | sing | 1.43Å | 1.45Å | |
| CAN | CAK | sing | 1.51Å | 1.41Å | |
| CAK | NAL | doub | 1.32Å | 1.35Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| NAL | CAG | sing | 1.33Å | 1.37Å | Aromatic |
| CAJ | CAI | doub | 1.39Å | 1.41Å | Aromatic |
| NAE | CAF | doub | 1.32Å | 1.44Å | Aromatic |
| NAE | CAD | sing | 1.33Å | 1.36Å | Aromatic |
| CAG | CAD | sing | 1.48Å | 1.39Å | |
| CAG | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.37Å | Aromatic |
| CAI | OAM | sing | 1.36Å | 1.34Å | |
| CAF | CAA | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | CAC | doub | 1.39Å | 1.40Å | Aromatic |
| CAA | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAA | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| OAM | H6 | sing | 0.97Å | 0.95Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| OAO | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAO | CAN | CAK | 110.3° | 109.5° |
| OAO | CAN | H8 | 109.3° | 109.5° |
| OAO | CAN | H9 | 109.3° | 109.4° |
| CAN | OAO | H10 | 109.5° | 114.0° |
| CAN | CAK | NAL | 118.9° | 119.5° |
| CAN | CAK | CAJ | 122.4° | 119.5° |
| CAK | CAN | H8 | 109.3° | 109.5° |
| CAK | CAN | H9 | 109.3° | 109.5° |
| NAL | CAK | CAJ | 118.7° | 121.0° |
| CAK | NAL | CAG | 122.5° | 121.8° |
| CAK | CAJ | CAI | 118.4° | 119.3° |
| CAK | CAJ | H7 | 120.8° | 120.4° |
| NAL | CAG | CAD | 117.9° | 119.7° |
| NAL | CAG | CAH | 121.0° | 120.6° |
| CAJ | CAI | CAH | 122.0° | 118.4° |
| CAJ | CAI | OAM | 122.6° | 120.8° |
| CAI | CAJ | H7 | 120.8° | 120.3° |
| CAF | NAE | CAD | 119.6° | 121.7° |
| NAE | CAF | CAA | 120.3° | 120.8° |
| NAE | CAF | H4 | 119.9° | 119.5° |
| NAE | CAD | CAG | 118.1° | 119.7° |
| NAE | CAD | CAC | 120.2° | 120.5° |
| CAD | CAG | CAH | 121.1° | 119.7° |
| CAG | CAD | CAC | 121.7° | 119.7° |
| CAG | CAH | CAI | 117.3° | 119.0° |
| CAG | CAH | H5 | 121.3° | 120.5° |
| CAH | CAI | OAM | 115.4° | 120.8° |
| CAI | CAH | H5 | 121.3° | 120.5° |
| CAI | OAM | H6 | 109.5° | 114.0° |
| CAF | CAA | CAB | 118.7° | 119.4° |
| CAF | CAA | H3 | 120.6° | 120.3° |
| CAA | CAF | H4 | 119.9° | 119.6° |
| CAD | CAC | CAB | 120.5° | 119.1° |
| CAD | CAC | H1 | 119.8° | 120.5° |
| CAA | CAB | CAC | 120.8° | 118.5° |
| CAA | CAB | H2 | 119.6° | 120.7° |
| CAB | CAA | H3 | 120.7° | 120.4° |
| CAB | CAC | H1 | 119.8° | 120.4° |
| CAC | CAB | H2 | 119.6° | 120.8° |
| H8 | CAN | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAO | CAN | CAK | H8 | 120.1° | 120.0° |
| OAO | CAN | CAK | H9 | 120.1° | 120.0° |
| OAO | CAN | CAK | NAL | 51.6° | 179.9° |
| OAO | CAN | CAK | CAJ | 128.4° | 0.0° |
| OAO | CAN | H8 | H9 | 119.6° | 120.0° |
| CAN | CAK | NAL | CAJ | 180.0° | 179.9° |
| CAN | CAK | NAL | CAG | 179.5° | 180.0° |
| CAN | CAK | CAJ | CAI | 179.8° | 179.7° |
| CAN | CAK | CAJ | H7 | 0.2° | 0.0° |
| CAK | CAN | H8 | H9 | 119.6° | 120.0° |
| CAK | CAN | OAO | H10 | 180.0° | 180.0° |
| NAL | CAK | CAJ | CAI | 0.2° | 0.2° |
| CAK | NAL | CAG | CAD | 180.0° | 180.0° |
| CAK | NAL | CAG | CAH | 0.6° | 0.3° |
| NAL | CAK | CAJ | H7 | 179.8° | 180.0° |
| NAL | CAK | CAN | H8 | 171.8° | 60.1° |
| NAL | CAK | CAN | H9 | 68.5° | 60.0° |
| CAJ | CAK | NAL | CAG | 0.5° | 0.1° |
| CAK | CAJ | CAI | H7 | 180.0° | 179.8° |
| CAK | CAJ | CAI | CAH | 0.1° | 0.2° |
| CAK | CAJ | CAI | OAM | 179.4° | 179.8° |
| CAJ | CAK | CAN | H8 | 8.2° | 120.0° |
| CAJ | CAK | CAN | H9 | 111.5° | 120.0° |
| NAL | CAG | CAD | NAE | 5.4° | 179.8° |
| NAL | CAG | CAD | CAH | 179.4° | 179.7° |
| NAL | CAG | CAH | CAI | 0.2° | 0.3° |
| NAL | CAG | CAD | CAC | 173.0° | 0.3° |
| NAL | CAG | CAH | H5 | 179.8° | 179.7° |
| CAJ | CAI | CAH | CAG | 0.1° | 0.0° |
| CAJ | CAI | CAH | OAM | 179.6° | 180.0° |
| CAJ | CAI | CAH | H5 | 179.9° | 180.0° |
| CAJ | CAI | OAM | H6 | 180.0° | 90.0° |
| CAF | NAE | CAD | CAG | 178.5° | 180.0° |
| NAE | CAF | CAA | H4 | 180.0° | 180.0° |
| CAF | NAE | CAD | CAC | 0.1° | 0.6° |
| NAE | CAF | CAA | CAB | 0.1° | 0.1° |
| NAE | CAF | CAA | H3 | 180.0° | 180.0° |
| NAE | CAD | CAG | CAC | 178.4° | 179.4° |
| NAE | CAD | CAG | CAH | 174.0° | 0.0° |
| CAD | NAE | CAF | CAA | 0.3° | 0.3° |
| NAE | CAD | CAC | CAB | 0.8° | 0.5° |
| NAE | CAD | CAC | H1 | 179.2° | 179.7° |
| CAD | NAE | CAF | H4 | 179.7° | 179.7° |
| CAD | CAG | CAH | CAI | 179.6° | 180.0° |
| CAG | CAD | CAC | CAB | 179.2° | 180.0° |
| CAG | CAD | CAC | H1 | 0.8° | 0.3° |
| CAD | CAG | CAH | H5 | 0.4° | 0.0° |
| CAG | CAH | CAI | H5 | 180.0° | 180.0° |
| CAG | CAH | CAI | OAM | 179.5° | 180.0° |
| CAH | CAG | CAD | CAC | 7.6° | 179.4° |
| CAH | CAI | OAM | H6 | 0.4° | 90.0° |
| CAH | CAI | CAJ | H7 | 179.8° | 180.0° |
| OAM | CAI | CAH | H5 | 0.5° | 0.0° |
| OAM | CAI | CAJ | H7 | 0.6° | 0.0° |
| CAF | CAA | CAB | H3 | 180.0° | 180.0° |
| CAF | CAA | CAB | CAC | 0.8° | 0.0° |
| CAF | CAA | CAB | H2 | 179.2° | 180.0° |
| CAD | CAC | CAB | CAA | 1.2° | 0.3° |
| CAD | CAC | CAB | H1 | 180.0° | 179.7° |
| CAD | CAC | CAB | H2 | 178.8° | 179.7° |
| CAA | CAB | CAC | H2 | 180.0° | 180.0° |
| CAA | CAB | CAC | H1 | 178.8° | 180.0° |
| CAB | CAA | CAF | H4 | 179.9° | 180.0° |
| CAC | CAB | CAA | H3 | 179.2° | 180.0° |
| H1 | CAC | CAB | H2 | 1.2° | 0.0° |
| H2 | CAB | CAA | H3 | 0.8° | 0.0° |
| H3 | CAA | CAF | H4 | 0.0° | 0.0° |
| H8 | CAN | OAO | H10 | 59.9° | 60.0° |
| H9 | CAN | OAO | H10 | 59.8° | 60.0° |
