A1E3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAB | sing | 1.40Å | 1.32Å | |
| CAB | CAC | doub | 1.39Å | 1.41Å | Aromatic |
| CAB | CAG | sing | 1.39Å | 1.38Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CLAR | CAO | sing | 1.74Å | 1.68Å | |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.41Å | Aromatic |
| NAP | CAO | doub | 1.32Å | 1.34Å | Aromatic |
| NAP | NAQ | sing | 1.28Å | 1.34Å | Aromatic |
| CAO | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | SAH | sing | 1.76Å | 1.75Å | |
| NAQ | CAL | doub | 1.32Å | 1.34Å | Aromatic |
| CAN | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.39Å | 1.41Å | Aromatic |
| CAL | NAK | sing | 1.39Å | 1.36Å | |
| NAK | SAH | sing | 1.66Å | 1.72Å | |
| SAH | OAI | doub | 1.42Å | 1.51Å | |
| SAH | OAJ | doub | 1.42Å | 1.55Å | |
| CAD | H1 | sing | 1.08Å | 1.08Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| NAA | H3 | sing | 0.97Å | 1.00Å | |
| NAA | H4 | sing | 0.97Å | 1.00Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAF | H6 | sing | 1.08Å | 1.08Å | |
| NAK | H7 | sing | 0.97Å | 1.00Å | |
| CAN | H8 | sing | 1.08Å | 1.08Å | |
| CAM | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAB | CAC | 119.3° | 120.1° |
| NAA | CAB | CAG | 119.1° | 120.1° |
| CAB | NAA | H3 | 109.5° | 120.0° |
| CAB | NAA | H4 | 109.5° | 120.0° |
| CAC | CAB | CAG | 121.6° | 119.9° |
| CAB | CAC | CAD | 121.1° | 119.9° |
| CAB | CAC | H2 | 119.4° | 120.0° |
| CAB | CAG | CAF | 118.0° | 119.9° |
| CAB | CAG | H5 | 121.0° | 120.0° |
| CAC | CAD | CAE | 116.9° | 120.1° |
| CAC | CAD | H1 | 121.6° | 120.0° |
| CAD | CAC | H2 | 119.5° | 120.1° |
| CAG | CAF | CAE | 120.7° | 120.1° |
| CAF | CAG | H5 | 121.0° | 120.1° |
| CAG | CAF | H6 | 119.6° | 120.0° |
| CLAR | CAO | NAP | 117.8° | 120.0° |
| CLAR | CAO | CAN | 121.6° | 120.0° |
| CAD | CAE | CAF | 121.8° | 120.2° |
| CAD | CAE | SAH | 119.6° | 119.9° |
| CAE | CAD | H1 | 121.6° | 119.9° |
| CAF | CAE | SAH | 118.6° | 119.9° |
| CAE | CAF | H6 | 119.7° | 120.0° |
| CAO | NAP | NAQ | 121.6° | 122.3° |
| NAP | CAO | CAN | 120.6° | 120.0° |
| NAP | NAQ | CAL | 121.3° | 122.1° |
| CAO | CAN | CAM | 117.3° | 118.0° |
| CAO | CAN | H8 | 121.3° | 121.0° |
| CAE | SAH | NAK | 117.1° | 107.2° |
| CAE | SAH | OAI | 104.7° | 106.4° |
| CAE | SAH | OAJ | 106.4° | 106.4° |
| NAQ | CAL | CAM | 118.4° | 119.8° |
| NAQ | CAL | NAK | 115.8° | 120.1° |
| CAN | CAM | CAL | 120.7° | 117.9° |
| CAM | CAN | H8 | 121.3° | 121.0° |
| CAN | CAM | H9 | 119.6° | 121.1° |
| CAM | CAL | NAK | 125.7° | 120.1° |
| CAL | CAM | H9 | 119.7° | 121.0° |
| CAL | NAK | SAH | 122.6° | 120.0° |
| CAL | NAK | H7 | 106.1° | 120.0° |
| NAK | SAH | OAI | 106.2° | 106.4° |
| NAK | SAH | OAJ | 109.6° | 106.4° |
| SAH | NAK | H7 | 106.1° | 120.0° |
| OAI | SAH | OAJ | 113.0° | 123.2° |
| H3 | NAA | H4 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAB | CAC | CAG | 179.8° | 180.0° |
| NAA | CAB | CAC | CAD | 178.8° | 180.0° |
| NAA | CAB | CAG | CAF | 179.2° | 180.0° |
| NAA | CAB | CAC | H2 | 1.2° | 0.0° |
| CAB | NAA | H3 | H4 | 120.0° | 180.0° |
| NAA | CAB | CAG | H5 | 0.8° | 0.1° |
| CAB | CAC | CAD | H2 | 180.0° | 180.0° |
| CAC | CAB | CAG | CAF | 0.5° | 0.0° |
| CAB | CAC | CAD | CAE | 0.0° | 0.0° |
| CAB | CAC | CAD | H1 | 179.9° | 179.7° |
| CAC | CAB | NAA | H3 | 180.0° | 0.0° |
| CAC | CAB | NAA | H4 | 60.0° | 180.0° |
| CAC | CAB | CAG | H5 | 179.4° | 179.9° |
| CAG | CAB | CAC | CAD | 1.0° | 0.0° |
| CAB | CAG | CAF | H5 | 180.0° | 179.9° |
| CAB | CAG | CAF | CAE | 0.9° | 0.0° |
| CAG | CAB | CAC | H2 | 179.0° | 180.0° |
| CAG | CAB | NAA | H3 | 0.2° | 179.9° |
| CAG | CAB | NAA | H4 | 120.2° | 0.1° |
| CAB | CAG | CAF | H6 | 179.1° | 179.9° |
| CAC | CAD | CAE | H1 | 180.0° | 179.7° |
| CAC | CAD | CAE | CAF | 1.5° | 0.0° |
| CAC | CAD | CAE | SAH | 178.7° | 179.7° |
| CAG | CAF | CAE | CAD | 2.0° | 0.0° |
| CAG | CAF | CAE | H6 | 180.0° | 179.9° |
| CAG | CAF | CAE | SAH | 179.3° | 179.7° |
| CLAR | CAO | NAP | CAN | 179.8° | 180.0° |
| CLAR | CAO | NAP | NAQ | 179.7° | 180.0° |
| CLAR | CAO | CAN | CAM | 178.8° | 180.0° |
| CLAR | CAO | CAN | H8 | 1.2° | 0.0° |
| CAD | CAE | CAF | SAH | 177.2° | 179.7° |
| CAD | CAE | SAH | NAK | 95.5° | 90.0° |
| CAD | CAE | SAH | OAI | 21.7° | 156.5° |
| CAD | CAE | SAH | OAJ | 141.6° | 23.6° |
| CAE | CAD | CAC | H2 | 180.0° | 180.0° |
| CAD | CAE | CAF | H6 | 178.0° | 179.9° |
| CAF | CAE | SAH | NAK | 87.2° | 90.3° |
| CAF | CAE | SAH | OAI | 155.6° | 23.2° |
| CAF | CAE | SAH | OAJ | 35.7° | 156.2° |
| CAF | CAE | CAD | H1 | 178.5° | 179.7° |
| CAE | CAF | CAG | H5 | 179.1° | 179.9° |
| CAO | NAP | NAQ | CAL | 1.1° | 0.0° |
| NAP | CAO | CAN | CAM | 1.0° | 0.0° |
| NAP | CAO | CAN | H8 | 179.0° | 180.0° |
| NAQ | NAP | CAO | CAN | 0.1° | 0.0° |
| NAP | NAQ | CAL | CAM | 1.3° | 0.1° |
| NAP | NAQ | CAL | NAK | 179.7° | 179.7° |
| CAO | CAN | CAM | H8 | 180.0° | 180.0° |
| CAO | CAN | CAM | CAL | 0.8° | 0.0° |
| CAO | CAN | CAM | H9 | 179.2° | 179.7° |
| CAE | SAH | NAK | CAL | 70.8° | 65.0° |
| CAE | SAH | NAK | OAI | 116.4° | 113.5° |
| CAE | SAH | NAK | OAJ | 121.2° | 113.5° |
| CAE | SAH | OAI | OAJ | 115.3° | 122.9° |
| SAH | CAE | CAD | H1 | 1.3° | 0.0° |
| SAH | CAE | CAF | H6 | 0.8° | 0.4° |
| CAE | SAH | NAK | H7 | 51.0° | 115.0° |
| NAQ | CAL | CAM | CAN | 0.3° | 0.1° |
| NAQ | CAL | CAM | NAK | 178.9° | 179.7° |
| NAQ | CAL | NAK | SAH | 145.9° | 0.3° |
| NAQ | CAL | NAK | H7 | 24.0° | 179.7° |
| NAQ | CAL | CAM | H9 | 179.7° | 179.7° |
| CAN | CAM | CAL | H9 | 180.0° | 179.8° |
| CAN | CAM | CAL | NAK | 179.2° | 179.7° |
| CAM | CAL | NAK | SAH | 35.2° | 180.0° |
| CAM | CAL | NAK | H7 | 157.0° | 0.0° |
| CAL | CAM | CAN | H8 | 179.2° | 180.0° |
| CAL | NAK | SAH | H7 | 121.8° | 179.9° |
| CAL | NAK | SAH | OAI | 45.6° | 48.5° |
| CAL | NAK | SAH | OAJ | 168.0° | 178.5° |
| NAK | CAL | CAM | H9 | 0.8° | 0.0° |
| NAK | SAH | OAI | OAJ | 120.2° | 123.0° |
| OAI | SAH | NAK | H7 | 167.4° | 131.4° |
| OAJ | SAH | NAK | H7 | 70.2° | 1.5° |
| H1 | CAD | CAC | H2 | 0.0° | 0.3° |
| H5 | CAG | CAF | H6 | 0.9° | 0.0° |
| H8 | CAN | CAM | H9 | 0.8° | 0.3° |
