1A6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAD | doub | 1.36Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.41Å | 1.40Å | Aromatic |
| CAD | CAP | sing | 1.41Å | 1.38Å | Aromatic |
| CAC | CAE | doub | 1.35Å | 1.38Å | Aromatic |
| CAP | NAI | doub | 1.32Å | 1.33Å | Aromatic |
| CAP | NAQ | sing | 1.38Å | 1.33Å | Aromatic |
| CAE | NAQ | sing | 1.37Å | 1.34Å | Aromatic |
| NAI | NAH | sing | 1.29Å | 1.36Å | Aromatic |
| NAQ | CAO | sing | 1.36Å | 1.36Å | Aromatic |
| NAH | CAO | doub | 1.31Å | 1.35Å | Aromatic |
| CAO | SAL | sing | 1.76Å | 1.76Å | |
| SAL | CAG | sing | 1.81Å | 1.78Å | |
| OAK | NAJ | sing | 1.21Å | 1.37Å | Aromatic |
| OAK | CAN | sing | 1.34Å | 1.33Å | Aromatic |
| NAJ | CAM | doub | 1.30Å | 1.36Å | Aromatic |
| CAG | CAN | sing | 1.51Å | 1.50Å | |
| CAN | CAF | doub | 1.35Å | 1.38Å | Aromatic |
| CAM | CAF | sing | 1.41Å | 1.41Å | Aromatic |
| CAM | CAA | sing | 1.51Å | 1.49Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAB | H9 | sing | 1.08Å | 1.08Å | |
| CAD | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAB | CAC | 120.1° | 119.9° |
| CAB | CAD | CAP | 118.6° | 119.2° |
| CAD | CAB | H9 | 119.9° | 120.1° |
| CAB | CAD | H10 | 120.7° | 120.4° |
| CAB | CAC | CAE | 118.8° | 120.5° |
| CAB | CAC | H8 | 120.6° | 119.8° |
| CAC | CAB | H9 | 119.9° | 120.0° |
| CAD | CAP | NAI | 131.6° | 133.5° |
| CAD | CAP | NAQ | 119.4° | 119.6° |
| CAP | CAD | H10 | 120.7° | 120.3° |
| CAC | CAE | NAQ | 119.3° | 120.5° |
| CAC | CAE | H7 | 120.3° | 119.8° |
| CAE | CAC | H8 | 120.6° | 119.8° |
| NAI | CAP | NAQ | 109.0° | 106.9° |
| CAP | NAI | NAH | 107.6° | 109.7° |
| CAP | NAQ | CAE | 123.8° | 120.4° |
| CAP | NAQ | CAO | 108.5° | 105.8° |
| CAE | NAQ | CAO | 127.7° | 133.8° |
| NAQ | CAE | H7 | 120.4° | 119.8° |
| NAI | NAH | CAO | 108.4° | 110.3° |
| NAQ | CAO | NAH | 106.4° | 107.3° |
| NAQ | CAO | SAL | 125.5° | 126.3° |
| NAH | CAO | SAL | 128.1° | 126.4° |
| CAO | SAL | CAG | 111.2° | 103.0° |
| SAL | CAG | CAN | 114.1° | 109.4° |
| SAL | CAG | H5 | 108.3° | 109.5° |
| SAL | CAG | H6 | 108.3° | 109.5° |
| NAJ | OAK | CAN | 111.9° | 111.6° |
| OAK | NAJ | CAM | 106.8° | 111.6° |
| OAK | CAN | CAG | 128.9° | 126.8° |
| OAK | CAN | CAF | 106.2° | 106.4° |
| NAJ | CAM | CAF | 106.9° | 106.4° |
| NAJ | CAM | CAA | 127.8° | 126.8° |
| CAG | CAN | CAF | 125.0° | 126.8° |
| CAN | CAG | H5 | 108.3° | 109.5° |
| CAN | CAG | H6 | 108.3° | 109.4° |
| CAN | CAF | CAM | 108.2° | 104.0° |
| CAN | CAF | H4 | 125.9° | 128.0° |
| CAF | CAM | CAA | 125.3° | 126.8° |
| CAM | CAF | H4 | 125.9° | 128.0° |
| CAM | CAA | H1 | 109.5° | 109.5° |
| CAM | CAA | H2 | 109.5° | 109.5° |
| CAM | CAA | H3 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.4° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H5 | CAG | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAB | CAC | H9 | 180.0° | 179.6° |
| CAB | CAD | CAP | H10 | 180.0° | 179.5° |
| CAD | CAB | CAC | CAE | 0.1° | 0.2° |
| CAB | CAD | CAP | NAI | 179.9° | 179.9° |
| CAB | CAD | CAP | NAQ | 0.0° | 0.5° |
| CAD | CAB | CAC | H8 | 179.9° | 179.8° |
| CAC | CAB | CAD | CAP | 0.0° | 0.5° |
| CAB | CAC | CAE | H8 | 180.0° | 180.0° |
| CAB | CAC | CAE | NAQ | 0.2° | 0.1° |
| CAB | CAC | CAE | H7 | 179.8° | 180.0° |
| CAC | CAB | CAD | H10 | 180.0° | 180.0° |
| CAD | CAP | NAI | NAQ | 180.0° | 179.7° |
| CAD | CAP | NAQ | CAE | 0.1° | 0.2° |
| CAD | CAP | NAI | NAH | 179.3° | 179.9° |
| CAD | CAP | NAQ | CAO | 179.9° | 179.9° |
| CAP | CAD | CAB | H9 | 179.9° | 179.9° |
| CAC | CAE | NAQ | CAP | 0.2° | 0.1° |
| CAC | CAE | NAQ | H7 | 180.0° | 179.9° |
| CAC | CAE | NAQ | CAO | 179.9° | 179.5° |
| CAE | CAC | CAB | H9 | 179.9° | 179.8° |
| NAI | CAP | NAQ | CAE | 179.8° | 179.9° |
| NAI | CAP | NAQ | CAO | 0.1° | 0.4° |
| CAP | NAI | NAH | CAO | 0.9° | 0.0° |
| NAI | CAP | CAD | H10 | 0.1° | 0.4° |
| CAP | NAQ | CAE | CAO | 179.7° | 179.6° |
| NAQ | CAP | NAI | NAH | 0.6° | 0.3° |
| CAP | NAQ | CAO | NAH | 0.5° | 0.4° |
| CAP | NAQ | CAO | SAL | 179.9° | 179.9° |
| CAP | NAQ | CAE | H7 | 179.8° | 180.0° |
| NAQ | CAP | CAD | H10 | 180.0° | 180.0° |
| CAE | NAQ | CAO | NAH | 179.3° | 180.0° |
| CAE | NAQ | CAO | SAL | 0.3° | 0.3° |
| NAQ | CAE | CAC | H8 | 179.8° | 179.9° |
| NAI | NAH | CAO | NAQ | 0.9° | 0.3° |
| NAI | NAH | CAO | SAL | 179.6° | 180.0° |
| NAQ | CAO | NAH | SAL | 179.5° | 179.7° |
| NAQ | CAO | SAL | CAG | 88.1° | 179.7° |
| CAO | NAQ | CAE | H7 | 0.0° | 0.4° |
| NAH | CAO | SAL | CAG | 92.4° | 0.1° |
| CAO | SAL | CAG | CAN | 75.6° | 180.0° |
| CAO | SAL | CAG | H5 | 45.0° | 60.0° |
| CAO | SAL | CAG | H6 | 163.7° | 60.1° |
| SAL | CAG | CAN | OAK | 49.6° | 90.1° |
| SAL | CAG | CAN | H5 | 120.7° | 120.0° |
| SAL | CAG | CAN | H6 | 120.7° | 120.0° |
| SAL | CAG | CAN | CAF | 131.3° | 89.6° |
| SAL | CAG | H5 | H6 | 117.9° | 120.0° |
| NAJ | OAK | CAN | CAG | 179.8° | 179.9° |
| NAJ | OAK | CAN | CAF | 0.5° | 0.4° |
| OAK | NAJ | CAM | CAF | 0.1° | 0.1° |
| OAK | NAJ | CAM | CAA | 179.8° | 179.7° |
| CAN | OAK | NAJ | CAM | 0.3° | 0.3° |
| OAK | CAN | CAG | CAF | 179.1° | 179.6° |
| OAK | CAN | CAF | CAM | 0.6° | 0.3° |
| OAK | CAN | CAF | H4 | 179.4° | 179.6° |
| OAK | CAN | CAG | H5 | 170.3° | 29.9° |
| OAK | CAN | CAG | H6 | 71.1° | 150.0° |
| NAJ | CAM | CAF | CAN | 0.4° | 0.2° |
| NAJ | CAM | CAF | CAA | 180.0° | 179.7° |
| NAJ | CAM | CAA | H1 | 0.0° | 90.3° |
| NAJ | CAM | CAA | H2 | 120.0° | 29.7° |
| NAJ | CAM | CAA | H3 | 120.0° | 149.7° |
| NAJ | CAM | CAF | H4 | 179.5° | 179.8° |
| CAG | CAN | CAF | CAM | 179.9° | 180.0° |
| CAG | CAN | CAF | H4 | 0.1° | 0.1° |
| CAN | CAG | H5 | H6 | 117.9° | 120.0° |
| CAN | CAF | CAM | H4 | 180.0° | 179.9° |
| CAN | CAF | CAM | CAA | 179.5° | 179.9° |
| CAF | CAN | CAG | H5 | 10.6° | 150.4° |
| CAF | CAN | CAG | H6 | 108.0° | 30.4° |
| CAF | CAM | CAA | H1 | 179.9° | 90.0° |
| CAF | CAM | CAA | H2 | 60.0° | 150.0° |
| CAF | CAM | CAA | H3 | 60.0° | 30.0° |
| CAM | CAA | H1 | H2 | 120.0° | 120.0° |
| CAM | CAA | H1 | H3 | 120.0° | 120.0° |
| CAM | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAM | CAF | H4 | 0.5° | 0.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H7 | CAE | CAC | H8 | 0.2° | 0.0° |
| H8 | CAC | CAB | H9 | 0.1° | 0.2° |
| H9 | CAB | CAD | H10 | 0.1° | 0.4° |
