2D3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAI | sing | 1.45Å | 1.35Å | |
| OAI | CAK | sing | 1.35Å | 1.31Å | |
| CAK | OAC | doub | 1.22Å | 1.20Å | |
| CAK | CAO | sing | 1.47Å | 1.50Å | |
| CAO | CAL | doub | 1.38Å | 1.35Å | Aromatic |
| CAO | CAN | sing | 1.47Å | 1.37Å | Aromatic |
| CAL | CAB | sing | 1.51Å | 1.49Å | |
| CAL | NAG | sing | 1.34Å | 1.28Å | Aromatic |
| NAG | NAH | sing | 1.40Å | 1.20Å | Aromatic |
| NAH | CAN | doub | 1.32Å | 1.29Å | Aromatic |
| CAN | CAM | sing | 1.48Å | 1.38Å | Aromatic |
| CAM | CAE | doub | 1.37Å | 1.30Å | Aromatic |
| CAM | OAJ | sing | 1.35Å | 1.20Å | Aromatic |
| CAE | CAD | sing | 1.41Å | 1.29Å | Aromatic |
| CAD | NAF | doub | 1.30Å | 1.30Å | Aromatic |
| NAF | OAJ | sing | 1.21Å | 1.20Å | Aromatic |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| NAG | HAG | sing | 0.97Å | 1.00Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAI | CAK | 113.7° | 117.0° |
| OAI | CAA | HAA1 | 109.5° | 109.5° |
| OAI | CAA | HAA2 | 109.5° | 109.4° |
| OAI | CAA | HAA3 | 109.5° | 109.4° |
| OAI | CAK | OAC | 118.6° | 120.0° |
| OAI | CAK | CAO | 118.3° | 120.0° |
| OAC | CAK | CAO | 123.1° | 120.0° |
| CAK | CAO | CAL | 126.0° | 126.8° |
| CAK | CAO | CAN | 130.1° | 126.9° |
| CAL | CAO | CAN | 104.0° | 106.3° |
| CAO | CAL | CAB | 129.2° | 126.1° |
| CAO | CAL | NAG | 107.6° | 107.9° |
| CAO | CAN | NAH | 105.5° | 107.0° |
| CAO | CAN | CAM | 128.5° | 126.5° |
| CAB | CAL | NAG | 123.2° | 126.0° |
| CAL | CAB | HAB1 | 109.5° | 109.5° |
| CAL | CAB | HAB2 | 109.4° | 109.5° |
| CAL | CAB | HAB3 | 109.4° | 109.4° |
| CAL | NAG | NAH | 110.6° | 109.7° |
| CAL | NAG | HAG | 124.7° | 125.2° |
| NAG | NAH | CAN | 112.4° | 109.0° |
| NAH | NAG | HAG | 124.7° | 125.1° |
| NAH | CAN | CAM | 126.0° | 126.5° |
| CAN | CAM | CAE | 130.5° | 126.9° |
| CAN | CAM | OAJ | 120.3° | 126.9° |
| CAE | CAM | OAJ | 109.2° | 106.1° |
| CAM | CAE | CAD | 104.9° | 103.9° |
| CAM | CAE | HAE | 127.5° | 128.1° |
| CAM | OAJ | NAF | 111.5° | 111.5° |
| CAE | CAD | NAF | 105.9° | 106.6° |
| CAD | CAE | HAE | 127.6° | 128.1° |
| CAE | CAD | HAD | 127.0° | 126.7° |
| CAD | NAF | OAJ | 108.5° | 111.9° |
| NAF | CAD | HAD | 127.0° | 126.6° |
| HAA1 | CAA | HAA2 | 109.4° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAI | CAK | OAC | 36.1° | 0.0° |
| CAA | OAI | CAK | CAO | 143.3° | 180.0° |
| OAI | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAI | CAA | HAA1 | HAA3 | 120.0° | 119.9° |
| OAI | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| OAI | CAK | OAC | CAO | 179.3° | 179.9° |
| OAI | CAK | CAO | CAL | 17.7° | 90.1° |
| OAI | CAK | CAO | CAN | 161.5° | 89.7° |
| CAK | OAI | CAA | HAA1 | 180.0° | 180.0° |
| CAK | OAI | CAA | HAA2 | 60.0° | 60.0° |
| CAK | OAI | CAA | HAA3 | 60.0° | 60.0° |
| OAC | CAK | CAO | CAL | 161.6° | 90.0° |
| OAC | CAK | CAO | CAN | 19.2° | 90.3° |
| CAK | CAO | CAL | CAN | 179.3° | 179.8° |
| CAK | CAO | CAL | CAB | 0.1° | 0.1° |
| CAK | CAO | CAL | NAG | 179.7° | 180.0° |
| CAK | CAO | CAN | NAH | 179.4° | 179.9° |
| CAK | CAO | CAN | CAM | 0.2° | 0.0° |
| CAO | CAL | CAB | NAG | 179.8° | 179.9° |
| CAO | CAL | NAG | NAH | 0.6° | 0.0° |
| CAL | CAO | CAN | NAH | 0.1° | 0.4° |
| CAL | CAO | CAN | CAM | 179.5° | 179.8° |
| CAO | CAL | CAB | HAB1 | 90.1° | 90.0° |
| CAO | CAL | CAB | HAB2 | 149.9° | 150.0° |
| CAO | CAL | CAB | HAB3 | 29.9° | 30.1° |
| CAO | CAL | NAG | HAG | 179.4° | 180.0° |
| CAN | CAO | CAL | CAB | 179.4° | 179.7° |
| CAN | CAO | CAL | NAG | 0.4° | 0.2° |
| CAO | CAN | NAH | NAG | 0.2° | 0.4° |
| CAO | CAN | NAH | CAM | 179.6° | 179.8° |
| CAO | CAN | CAM | CAE | 13.0° | 145.0° |
| CAO | CAN | CAM | OAJ | 167.9° | 35.3° |
| CAB | CAL | NAG | NAH | 179.3° | 179.9° |
| CAL | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAL | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAL | CAB | HAB2 | HAB3 | 119.9° | 119.9° |
| CAB | CAL | NAG | HAG | 0.8° | 0.1° |
| CAL | NAG | NAH | HAG | 180.0° | 179.9° |
| CAL | NAG | NAH | CAN | 0.5° | 0.3° |
| NAG | CAL | CAB | HAB1 | 90.1° | 89.9° |
| NAG | CAL | CAB | HAB2 | 29.9° | 30.1° |
| NAG | CAL | CAB | HAB3 | 149.9° | 150.1° |
| NAG | NAH | CAN | CAM | 179.8° | 179.8° |
| NAH | CAN | CAM | CAE | 167.5° | 34.8° |
| NAH | CAN | CAM | OAJ | 11.6° | 144.9° |
| CAN | NAH | NAG | HAG | 179.5° | 179.8° |
| CAN | CAM | CAE | OAJ | 179.2° | 179.7° |
| CAN | CAM | CAE | CAD | 179.8° | 180.0° |
| CAN | CAM | OAJ | NAF | 179.2° | 179.8° |
| CAN | CAM | CAE | HAE | 0.3° | 0.1° |
| CAM | CAE | CAD | HAE | 180.0° | 180.0° |
| CAM | CAE | CAD | NAF | 1.0° | 0.0° |
| CAE | CAM | OAJ | NAF | 0.2° | 0.4° |
| CAM | CAE | CAD | HAD | 179.0° | 180.0° |
| OAJ | CAM | CAE | CAD | 0.6° | 0.2° |
| CAM | OAJ | NAF | CAD | 0.8° | 0.5° |
| OAJ | CAM | CAE | HAE | 179.5° | 179.8° |
| CAE | CAD | NAF | HAD | 180.0° | 180.0° |
| CAE | CAD | NAF | OAJ | 1.1° | 0.3° |
| NAF | CAD | CAE | HAE | 179.0° | 180.0° |
| OAJ | NAF | CAD | HAD | 178.9° | 179.8° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAE | CAE | CAD | HAD | 1.0° | 0.0° |
