ES1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | CAF | sing | 1.36Å | 1.40Å | |
| CAD | CAE | doub | 1.39Å | 1.42Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| CAE | NAH | sing | 1.31Å | 1.39Å | Aromatic |
| CAF | CAL | doub | 1.41Å | 1.39Å | Aromatic |
| CAG | CAI | doub | 1.36Å | 1.41Å | Aromatic |
| CAG | CAK | sing | 1.39Å | 1.42Å | Aromatic |
| NAH | CAM | doub | 1.34Å | 1.39Å | Aromatic |
| CAI | CAL | sing | 1.40Å | 1.42Å | Aromatic |
| CAJ | CAK | doub | 1.36Å | 1.42Å | Aromatic |
| CAJ | CAM | sing | 1.40Å | 1.41Å | Aromatic |
| CAL | CAM | sing | 1.42Å | 1.41Å | Aromatic |
| O01 | HO01 | sing | 0.97Å | 0.95Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | CAF | CAD | 120.3° | 121.0° |
| O01 | CAF | CAL | 119.2° | 121.1° |
| CAF | O01 | HO01 | 109.5° | 114.0° |
| CAE | CAD | CAF | 119.9° | 119.7° |
| CAD | CAE | NAH | 119.7° | 121.9° |
| CAE | CAD | HAD | 120.1° | 120.1° |
| CAD | CAE | HAE | 120.2° | 119.1° |
| CAD | CAF | CAL | 120.5° | 117.9° |
| CAF | CAD | HAD | 120.1° | 120.2° |
| CAE | NAH | CAM | 120.4° | 121.6° |
| NAH | CAE | HAE | 120.1° | 119.1° |
| CAF | CAL | CAI | 119.5° | 121.3° |
| CAF | CAL | CAM | 119.8° | 119.0° |
| CAI | CAG | CAK | 120.1° | 120.8° |
| CAG | CAI | CAL | 119.3° | 119.6° |
| CAI | CAG | HAG | 120.0° | 119.6° |
| CAG | CAI | HAI | 120.4° | 120.2° |
| CAG | CAK | CAJ | 120.4° | 121.1° |
| CAK | CAG | HAG | 120.0° | 119.6° |
| CAG | CAK | HAK | 119.8° | 119.4° |
| NAH | CAM | CAJ | 120.3° | 121.0° |
| NAH | CAM | CAL | 119.7° | 119.9° |
| CAI | CAL | CAM | 120.7° | 119.6° |
| CAL | CAI | HAI | 120.4° | 120.2° |
| CAK | CAJ | CAM | 119.6° | 119.8° |
| CAK | CAJ | HAJ | 120.2° | 120.1° |
| CAJ | CAK | HAK | 119.8° | 119.5° |
| CAJ | CAM | CAL | 119.9° | 119.1° |
| CAM | CAJ | HAJ | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | CAF | CAD | CAE | 178.9° | 179.9° |
| O01 | CAF | CAD | CAL | 179.2° | 180.0° |
| O01 | CAF | CAL | CAI | 1.1° | 0.0° |
| O01 | CAF | CAL | CAM | 178.9° | 179.9° |
| O01 | CAF | CAD | HAD | 1.0° | 0.3° |
| CAE | CAD | CAF | HAD | 180.0° | 179.7° |
| CAD | CAE | NAH | HAE | 180.0° | 179.9° |
| CAE | CAD | CAF | CAL | 0.2° | 0.0° |
| CAD | CAE | NAH | CAM | 0.3° | 0.1° |
| CAF | CAD | CAE | NAH | 0.2° | 0.1° |
| CAD | CAF | CAL | CAI | 179.7° | 180.0° |
| CAD | CAF | CAL | CAM | 0.3° | 0.0° |
| CAD | CAF | O01 | HO01 | 180.0° | 90.0° |
| CAF | CAD | CAE | HAE | 179.8° | 179.9° |
| CAE | NAH | CAM | CAJ | 179.9° | 180.0° |
| CAE | NAH | CAM | CAL | 0.4° | 0.1° |
| NAH | CAE | CAD | HAD | 179.8° | 179.7° |
| CAF | CAL | CAI | CAG | 179.8° | 180.0° |
| CAF | CAL | CAM | NAH | 0.4° | 0.1° |
| CAF | CAL | CAI | CAM | 180.0° | 179.9° |
| CAF | CAL | CAM | CAJ | 179.9° | 180.0° |
| CAL | CAF | O01 | HO01 | 0.8° | 90.0° |
| CAL | CAF | CAD | HAD | 179.8° | 179.7° |
| CAF | CAL | CAI | HAI | 0.1° | 0.0° |
| CAI | CAG | CAK | HAG | 180.0° | 179.9° |
| CAG | CAI | CAL | HAI | 180.0° | 180.0° |
| CAI | CAG | CAK | CAJ | 0.0° | 0.2° |
| CAG | CAI | CAL | CAM | 0.2° | 0.0° |
| CAI | CAG | CAK | HAK | 180.0° | 180.0° |
| CAK | CAG | CAI | CAL | 0.2° | 0.1° |
| CAG | CAK | CAJ | HAK | 180.0° | 179.9° |
| CAG | CAK | CAJ | CAM | 0.3° | 0.1° |
| CAK | CAG | CAI | HAI | 179.8° | 179.9° |
| CAG | CAK | CAJ | HAJ | 179.7° | 180.0° |
| NAH | CAM | CAL | CAI | 179.6° | 180.0° |
| NAH | CAM | CAJ | CAK | 179.9° | 179.9° |
| NAH | CAM | CAJ | CAL | 179.5° | 179.9° |
| CAM | NAH | CAE | HAE | 179.7° | 180.0° |
| NAH | CAM | CAJ | HAJ | 0.2° | 0.0° |
| CAI | CAL | CAM | CAJ | 0.2° | 0.1° |
| CAL | CAI | CAG | HAG | 179.8° | 180.0° |
| CAK | CAJ | CAM | HAJ | 180.0° | 179.9° |
| CAK | CAJ | CAM | CAL | 0.4° | 0.0° |
| CAJ | CAK | CAG | HAG | 180.0° | 179.9° |
| CAM | CAJ | CAK | HAK | 179.7° | 180.0° |
| CAM | CAL | CAI | HAI | 179.9° | 179.9° |
| CAL | CAM | CAJ | HAJ | 179.6° | 179.9° |
| HAD | CAD | CAE | HAE | 0.2° | 0.4° |
| HAG | CAG | CAI | HAI | 0.2° | 0.0° |
| HAG | CAG | CAK | HAK | 0.0° | 0.0° |
| HAJ | CAJ | CAK | HAK | 0.3° | 0.1° |
