01I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | doub | 1.39Å | 1.39Å | Aromatic |
| CAA | CAF | sing | 1.40Å | 1.39Å | Aromatic |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAK | CAB | sing | 1.46Å | 1.44Å | Aromatic |
| CAC | CAB | sing | 1.42Å | 1.36Å | Aromatic |
| OAM | CAC | sing | 1.35Å | 1.42Å | Aromatic |
| CAC | CAD | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.37Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAG | doub | 1.46Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.42Å | 1.40Å | Aromatic |
| CAF | CAJ | doub | 1.41Å | 1.39Å | Aromatic |
| CAN | CAG | sing | 1.41Å | 1.43Å | Aromatic |
| CAG | CAH | sing | 1.40Å | 1.36Å | Aromatic |
| CAH | OAP | sing | 1.35Å | 1.42Å | Aromatic |
| CAH | CAI | doub | 1.40Å | 1.37Å | Aromatic |
| CAJ | CAI | sing | 1.35Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | CAK | doub | 1.36Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAR | CAL | sing | 1.47Å | 1.50Å | |
| CAL | OAM | sing | 1.35Å | 1.27Å | Aromatic |
| CAN | CAO | doub | 1.36Å | 1.40Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | CAQ | sing | 1.47Å | 1.48Å | |
| CAO | OAP | sing | 1.35Å | 1.27Å | Aromatic |
| OAU | CAQ | doub | 1.22Å | 1.26Å | |
| CAQ | OAT | sing | 1.35Å | 1.26Å | |
| OAS | CAR | doub | 1.22Å | 1.26Å | |
| OAV | CAR | sing | 1.35Å | 1.25Å | |
| OAT | HOAT | sing | 0.97Å | 0.95Å | |
| OAV | HOAV | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAF | 116.6° | 119.5° |
| CAB | CAA | HAA | 121.7° | 120.3° |
| CAA | CAB | CAK | 133.7° | 133.7° |
| CAA | CAB | CAC | 120.7° | 120.8° |
| CAF | CAA | HAA | 121.7° | 120.2° |
| CAA | CAF | CAE | 121.7° | 119.6° |
| CAA | CAF | CAJ | 118.3° | 120.9° |
| CAK | CAB | CAC | 105.6° | 105.6° |
| CAB | CAK | CAL | 105.9° | 106.2° |
| CAB | CAK | HAK | 127.1° | 126.9° |
| CAB | CAC | OAM | 108.5° | 107.4° |
| CAB | CAC | CAD | 123.7° | 119.9° |
| OAM | CAC | CAD | 127.9° | 132.7° |
| CAC | OAM | CAL | 109.0° | 110.9° |
| CAC | CAD | CAE | 116.7° | 120.0° |
| CAC | CAD | HAD | 121.7° | 120.0° |
| CAE | CAD | HAD | 121.7° | 120.0° |
| CAD | CAE | CAG | 121.3° | 121.2° |
| CAD | CAE | CAF | 120.7° | 120.3° |
| CAG | CAE | CAF | 118.0° | 118.5° |
| CAE | CAG | CAN | 132.0° | 134.1° |
| CAE | CAG | CAH | 121.2° | 119.2° |
| CAE | CAF | CAJ | 120.0° | 119.5° |
| CAF | CAJ | CAI | 120.8° | 121.2° |
| CAF | CAJ | HAJ | 119.6° | 119.4° |
| CAN | CAG | CAH | 106.8° | 106.7° |
| CAG | CAN | CAO | 104.7° | 106.9° |
| CAG | CAN | HAN | 127.7° | 126.5° |
| CAG | CAH | OAP | 108.4° | 107.4° |
| CAG | CAH | CAI | 121.7° | 119.9° |
| OAP | CAH | CAI | 129.9° | 132.7° |
| CAH | OAP | CAO | 107.9° | 109.9° |
| CAH | CAI | CAJ | 118.2° | 121.7° |
| CAH | CAI | HAI | 120.9° | 119.1° |
| CAJ | CAI | HAI | 120.9° | 119.1° |
| CAI | CAJ | HAJ | 119.6° | 119.4° |
| CAL | CAK | HAK | 127.0° | 126.9° |
| CAK | CAL | CAR | 135.0° | 125.1° |
| CAK | CAL | OAM | 111.0° | 109.9° |
| CAR | CAL | OAM | 114.0° | 125.0° |
| CAL | CAR | OAS | 118.4° | 120.0° |
| CAL | CAR | OAV | 119.1° | 120.0° |
| CAO | CAN | HAN | 127.7° | 126.6° |
| CAN | CAO | CAQ | 132.7° | 125.4° |
| CAN | CAO | OAP | 112.2° | 109.2° |
| CAQ | CAO | OAP | 115.0° | 125.5° |
| CAO | CAQ | OAU | 117.2° | 120.0° |
| CAO | CAQ | OAT | 117.5° | 120.0° |
| OAU | CAQ | OAT | 125.3° | 120.0° |
| CAQ | OAT | HOAT | 109.5° | 117.0° |
| OAS | CAR | OAV | 122.6° | 119.9° |
| CAR | OAV | HOAV | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | CAF | HAA | 180.0° | 179.7° |
| CAA | CAB | CAK | CAC | 179.3° | 179.9° |
| CAA | CAB | CAC | OAM | 179.9° | 180.0° |
| CAA | CAB | CAC | CAD | 0.3° | 0.0° |
| CAB | CAA | CAF | CAE | 0.5° | 0.0° |
| CAB | CAA | CAF | CAJ | 179.5° | 179.7° |
| CAA | CAB | CAK | CAL | 179.9° | 179.9° |
| CAA | CAB | CAK | HAK | 0.0° | 0.0° |
| CAF | CAA | CAB | CAK | 179.6° | 180.0° |
| CAF | CAA | CAB | CAC | 0.4° | 0.0° |
| CAA | CAF | CAE | CAD | 0.6° | 0.0° |
| CAA | CAF | CAE | CAG | 179.8° | 180.0° |
| CAA | CAF | CAE | CAJ | 180.0° | 179.7° |
| CAA | CAF | CAJ | CAI | 179.4° | 179.7° |
| CAA | CAF | CAJ | HAJ | 0.7° | 0.0° |
| HAA | CAA | CAB | CAK | 0.4° | 0.3° |
| HAA | CAA | CAB | CAC | 179.6° | 179.8° |
| HAA | CAA | CAF | CAE | 179.5° | 179.7° |
| HAA | CAA | CAF | CAJ | 0.5° | 0.0° |
| CAK | CAB | CAC | OAM | 0.5° | 0.0° |
| CAK | CAB | CAC | CAD | 179.7° | 180.0° |
| CAB | CAK | CAL | HAK | 180.0° | 179.9° |
| CAB | CAK | CAL | CAR | 179.7° | 180.0° |
| CAB | CAK | CAL | OAM | 0.5° | 0.0° |
| CAB | CAC | OAM | CAD | 179.8° | 179.9° |
| CAB | CAC | CAD | CAE | 0.3° | 0.0° |
| CAB | CAC | CAD | HAD | 179.7° | 180.0° |
| CAC | CAB | CAK | CAL | 0.6° | 0.0° |
| CAC | CAB | CAK | HAK | 179.3° | 179.9° |
| CAB | CAC | OAM | CAL | 0.2° | 0.1° |
| OAM | CAC | CAD | CAE | 180.0° | 179.9° |
| OAM | CAC | CAD | HAD | 0.1° | 0.1° |
| CAC | OAM | CAL | CAK | 0.2° | 0.1° |
| CAC | OAM | CAL | CAR | 179.5° | 180.0° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAG | 179.7° | 180.0° |
| CAC | CAD | CAE | CAF | 0.4° | 0.0° |
| CAD | CAC | OAM | CAL | 180.0° | 180.0° |
| CAD | CAE | CAG | CAF | 179.3° | 180.0° |
| CAD | CAE | CAF | CAJ | 179.5° | 179.8° |
| CAD | CAE | CAG | CAN | 0.3° | 0.0° |
| CAD | CAE | CAG | CAH | 178.7° | 180.0° |
| HAD | CAD | CAE | CAG | 0.3° | 0.0° |
| HAD | CAD | CAE | CAF | 179.5° | 180.0° |
| CAG | CAE | CAF | CAJ | 0.2° | 0.3° |
| CAE | CAG | CAN | CAH | 179.1° | 180.0° |
| CAE | CAG | CAH | OAP | 179.7° | 180.0° |
| CAE | CAG | CAH | CAI | 2.2° | 0.0° |
| CAE | CAG | CAN | CAO | 179.8° | 180.0° |
| CAE | CAG | CAN | HAN | 0.2° | 0.0° |
| CAF | CAE | CAG | CAN | 179.6° | 180.0° |
| CAF | CAE | CAG | CAH | 0.6° | 0.0° |
| CAE | CAF | CAJ | CAI | 0.6° | 0.6° |
| CAE | CAF | CAJ | HAJ | 179.4° | 179.7° |
| CAF | CAJ | CAI | CAH | 2.2° | 0.6° |
| CAF | CAJ | CAI | HAJ | 180.0° | 179.7° |
| CAF | CAJ | CAI | HAI | 177.8° | 179.8° |
| CAN | CAG | CAH | OAP | 0.5° | 0.0° |
| CAN | CAG | CAH | CAI | 178.6° | 180.0° |
| CAG | CAN | CAO | HAN | 180.0° | 180.0° |
| CAG | CAN | CAO | CAQ | 179.0° | 180.0° |
| CAG | CAN | CAO | OAP | 1.4° | 0.0° |
| CAG | CAH | OAP | CAI | 177.8° | 180.0° |
| CAG | CAH | CAI | CAJ | 3.0° | 0.3° |
| CAG | CAH | CAI | HAI | 177.0° | 180.0° |
| CAH | CAG | CAN | CAO | 1.1° | 0.0° |
| CAH | CAG | CAN | HAN | 178.9° | 180.0° |
| CAG | CAH | OAP | CAO | 0.3° | 0.0° |
| OAP | CAH | CAI | CAJ | 179.5° | 179.7° |
| OAP | CAH | CAI | HAI | 0.6° | 0.1° |
| CAH | OAP | CAO | CAN | 1.1° | 0.0° |
| CAH | OAP | CAO | CAQ | 179.3° | 180.0° |
| CAH | CAI | CAJ | HAI | 180.0° | 179.7° |
| CAH | CAI | CAJ | HAJ | 177.8° | 179.7° |
| CAI | CAH | OAP | CAO | 177.5° | 180.0° |
| HAI | CAI | CAJ | HAJ | 2.2° | 0.0° |
| CAK | CAL | CAR | OAM | 179.1° | 179.9° |
| CAK | CAL | CAR | OAS | 169.2° | 0.1° |
| CAK | CAL | CAR | OAV | 10.3° | 180.0° |
| HAK | CAK | CAL | CAR | 0.3° | 0.1° |
| HAK | CAK | CAL | OAM | 179.4° | 180.0° |
| CAL | CAR | OAS | OAV | 179.5° | 179.9° |
| CAL | CAR | OAV | HOAV | 179.5° | 180.0° |
| OAM | CAL | CAR | OAS | 11.7° | 180.0° |
| OAM | CAL | CAR | OAV | 168.8° | 0.1° |
| CAN | CAO | CAQ | OAP | 179.6° | 179.9° |
| CAN | CAO | CAQ | OAU | 14.0° | 0.1° |
| CAN | CAO | CAQ | OAT | 168.1° | 180.0° |
| HAN | CAN | CAO | CAQ | 0.9° | 0.0° |
| HAN | CAN | CAO | OAP | 178.7° | 180.0° |
| CAO | CAQ | OAU | OAT | 177.7° | 179.9° |
| CAO | CAQ | OAT | HOAT | 177.7° | 180.0° |
| OAP | CAO | CAQ | OAU | 166.5° | 180.0° |
| OAP | CAO | CAQ | OAT | 11.4° | 0.1° |
| OAU | CAQ | OAT | HOAT | 0.0° | 0.1° |
| OAS | CAR | OAV | HOAV | 0.0° | 0.1° |
