EES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAP | sing | 1.74Å | 1.84Å | |
| CAP | CAR | doub | 1.38Å | 1.38Å | Aromatic |
| CAP | NAS | sing | 1.34Å | 1.33Å | Aromatic |
| CAR | CAQ | sing | 1.47Å | 1.40Å | Aromatic |
| CAR | CAJ | sing | 1.41Å | 1.39Å | Aromatic |
| CAJ | CAN | doub | 1.36Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAN | CAH | sing | 1.40Å | 1.40Å | Aromatic |
| CAN | OAC | sing | 1.36Å | 1.36Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| CAH | CAI | doub | 1.36Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAQ | sing | 1.41Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAQ | NAL | doub | 1.32Å | 1.36Å | Aromatic |
| NAL | NAS | sing | 1.40Å | 1.40Å | Aromatic |
| NAS | CAO | sing | 1.40Å | 1.35Å | Aromatic |
| CAO | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| CAO | CAF | doub | 1.39Å | 1.41Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAG | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAM | OAB | sing | 1.36Å | 1.24Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CAP | CAR | 122.1° | 126.1° |
| CL1 | CAP | NAS | 128.8° | 126.1° |
| CAR | CAP | NAS | 109.1° | 107.9° |
| CAP | CAR | CAQ | 106.4° | 106.4° |
| CAP | CAR | CAJ | 131.3° | 134.8° |
| CAP | NAS | NAL | 109.3° | 109.9° |
| CAP | NAS | CAO | 129.2° | 125.1° |
| CAQ | CAR | CAJ | 122.3° | 118.9° |
| CAR | CAQ | CAI | 118.6° | 118.6° |
| CAR | CAQ | NAL | 109.0° | 106.8° |
| CAR | CAJ | CAN | 118.5° | 119.5° |
| CAR | CAJ | HAJ | 120.7° | 120.3° |
| CAN | CAJ | HAJ | 120.8° | 120.2° |
| CAJ | CAN | CAH | 120.0° | 121.6° |
| CAJ | CAN | OAC | 120.3° | 119.2° |
| CAH | CAN | OAC | 119.6° | 119.2° |
| CAN | CAH | CAI | 120.7° | 121.8° |
| CAN | CAH | HAH | 119.7° | 119.1° |
| CAN | OAC | HOAC | 109.5° | 114.0° |
| CAI | CAH | HAH | 119.6° | 119.1° |
| CAH | CAI | CAQ | 119.9° | 119.7° |
| CAH | CAI | HAI | 120.1° | 120.2° |
| CAQ | CAI | HAI | 120.1° | 120.1° |
| CAI | CAQ | NAL | 132.4° | 134.6° |
| CAQ | NAL | NAS | 106.2° | 109.0° |
| NAL | NAS | CAO | 121.5° | 125.0° |
| NAS | CAO | CAG | 119.5° | 120.0° |
| NAS | CAO | CAF | 124.9° | 120.0° |
| CAG | CAO | CAF | 115.5° | 120.0° |
| CAO | CAG | CAE | 122.7° | 120.0° |
| CAO | CAG | HAG | 118.7° | 120.0° |
| CAO | CAF | CAD | 122.7° | 120.0° |
| CAO | CAF | HAF | 118.7° | 120.0° |
| CAD | CAF | HAF | 118.6° | 120.0° |
| CAF | CAD | CAM | 119.4° | 120.0° |
| CAF | CAD | HAD | 120.3° | 120.0° |
| CAM | CAD | HAD | 120.3° | 120.0° |
| CAD | CAM | CAE | 120.0° | 120.0° |
| CAD | CAM | OAB | 120.8° | 120.0° |
| CAE | CAG | HAG | 118.7° | 120.0° |
| CAG | CAE | CAM | 119.7° | 120.0° |
| CAG | CAE | HAE | 120.1° | 120.0° |
| CAM | CAE | HAE | 120.1° | 120.0° |
| CAE | CAM | OAB | 119.2° | 120.0° |
| CAM | OAB | HOAB | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAP | CAR | NAS | 179.6° | 179.8° |
| CL1 | CAP | CAR | CAQ | 179.8° | 180.0° |
| CL1 | CAP | CAR | CAJ | 0.1° | 0.1° |
| CL1 | CAP | NAS | NAL | 179.6° | 179.8° |
| CL1 | CAP | NAS | CAO | 1.9° | 0.0° |
| CAP | CAR | CAQ | CAJ | 179.9° | 179.9° |
| CAP | CAR | CAJ | CAN | 179.7° | 180.0° |
| CAP | CAR | CAJ | HAJ | 0.3° | 0.1° |
| CAP | CAR | CAQ | CAI | 179.8° | 179.9° |
| CAP | CAR | CAQ | NAL | 0.1° | 0.0° |
| CAR | CAP | NAS | NAL | 0.8° | 0.4° |
| CAR | CAP | NAS | CAO | 178.5° | 179.8° |
| NAS | CAP | CAR | CAQ | 0.6° | 0.2° |
| NAS | CAP | CAR | CAJ | 179.6° | 179.7° |
| CAP | NAS | NAL | CAQ | 0.7° | 0.4° |
| CAP | NAS | NAL | CAO | 177.8° | 179.9° |
| CAP | NAS | CAO | CAG | 168.3° | 145.0° |
| CAP | NAS | CAO | CAF | 15.0° | 34.7° |
| CAQ | CAR | CAJ | CAN | 0.1° | 0.0° |
| CAQ | CAR | CAJ | HAJ | 179.9° | 180.0° |
| CAR | CAQ | CAI | CAH | 0.0° | 0.0° |
| CAR | CAQ | CAI | NAL | 179.9° | 180.0° |
| CAR | CAQ | CAI | HAI | 180.0° | 179.9° |
| CAR | CAQ | NAL | NAS | 0.4° | 0.2° |
| CAR | CAJ | CAN | HAJ | 180.0° | 179.9° |
| CAR | CAJ | CAN | CAH | 0.1° | 0.1° |
| CAR | CAJ | CAN | OAC | 179.9° | 180.0° |
| CAJ | CAR | CAQ | CAI | 0.0° | 0.0° |
| CAJ | CAR | CAQ | NAL | 180.0° | 180.0° |
| CAJ | CAN | CAH | OAC | 180.0° | 180.0° |
| CAJ | CAN | OAC | HOAC | 151.4° | 90.0° |
| CAJ | CAN | CAH | CAI | 0.0° | 0.0° |
| CAJ | CAN | CAH | HAH | 179.9° | 180.0° |
| HAJ | CAJ | CAN | CAH | 179.9° | 180.0° |
| HAJ | CAJ | CAN | OAC | 0.1° | 0.0° |
| CAH | CAN | OAC | HOAC | 28.6° | 89.9° |
| CAN | CAH | CAI | HAH | 180.0° | 180.0° |
| CAN | CAH | CAI | CAQ | 0.0° | 0.0° |
| CAN | CAH | CAI | HAI | 180.0° | 179.9° |
| OAC | CAN | CAH | CAI | 180.0° | 180.0° |
| OAC | CAN | CAH | HAH | 0.1° | 0.0° |
| CAH | CAI | CAQ | HAI | 180.0° | 179.9° |
| CAH | CAI | CAQ | NAL | 179.9° | 180.0° |
| HAH | CAH | CAI | CAQ | 180.0° | 180.0° |
| HAH | CAH | CAI | HAI | 0.0° | 0.0° |
| CAI | CAQ | NAL | NAS | 179.7° | 179.7° |
| HAI | CAI | CAQ | NAL | 0.1° | 0.1° |
| CAQ | NAL | NAS | CAO | 178.6° | 179.7° |
| NAL | NAS | CAO | CAG | 9.1° | 34.8° |
| NAL | NAS | CAO | CAF | 167.6° | 145.5° |
| NAS | CAO | CAG | CAF | 177.0° | 179.7° |
| NAS | CAO | CAF | CAD | 177.0° | 180.0° |
| NAS | CAO | CAF | HAF | 3.0° | 0.1° |
| NAS | CAO | CAG | CAE | 177.6° | 180.0° |
| NAS | CAO | CAG | HAG | 2.4° | 0.1° |
| CAG | CAO | CAF | CAD | 0.1° | 0.3° |
| CAG | CAO | CAF | HAF | 179.9° | 179.8° |
| CAO | CAG | CAE | HAG | 180.0° | 179.9° |
| CAO | CAG | CAE | CAM | 0.6° | 0.0° |
| CAO | CAG | CAE | HAE | 179.4° | 180.0° |
| CAO | CAF | CAD | HAF | 180.0° | 179.9° |
| CAO | CAF | CAD | CAM | 0.2° | 0.0° |
| CAO | CAF | CAD | HAD | 179.8° | 180.0° |
| CAF | CAO | CAG | CAE | 0.5° | 0.3° |
| CAF | CAO | CAG | HAG | 179.5° | 179.7° |
| CAF | CAD | CAM | HAD | 180.0° | 180.0° |
| CAF | CAD | CAM | CAE | 0.1° | 0.3° |
| CAF | CAD | CAM | OAB | 179.8° | 180.0° |
| HAF | CAF | CAD | CAM | 179.8° | 179.9° |
| HAF | CAF | CAD | HAD | 0.2° | 0.0° |
| CAD | CAM | CAE | CAG | 0.3° | 0.3° |
| CAD | CAM | CAE | OAB | 179.9° | 179.7° |
| CAD | CAM | CAE | HAE | 179.7° | 179.7° |
| CAD | CAM | OAB | HOAB | 17.7° | 90.0° |
| HAD | CAD | CAM | CAE | 179.9° | 179.7° |
| HAD | CAD | CAM | OAB | 0.2° | 0.0° |
| CAG | CAE | CAM | HAE | 180.0° | 180.0° |
| CAG | CAE | CAM | OAB | 179.8° | 179.9° |
| HAG | CAG | CAE | CAM | 179.4° | 180.0° |
| HAG | CAG | CAE | HAE | 0.6° | 0.1° |
| CAE | CAM | OAB | HOAB | 162.4° | 89.7° |
| HAE | CAE | CAM | OAB | 0.2° | 0.0° |
