8IR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | CBB | sing | 1.74Å | 1.76Å | |
| CBB | CBD | sing | 1.38Å | 1.40Å | Aromatic |
| CBB | CBA | doub | 1.39Å | 1.41Å | Aromatic |
| CBD | CBE | doub | 1.38Å | 1.39Å | Aromatic |
| CBE | CBF | sing | 1.38Å | 1.39Å | Aromatic |
| CBF | CBG | doub | 1.38Å | 1.38Å | Aromatic |
| CBG | CBA | sing | 1.39Å | 1.39Å | Aromatic |
| CBA | NAT | sing | 1.40Å | 1.35Å | |
| NAT | C4 | sing | 1.39Å | 1.33Å | |
| NAT | CAR | sing | 1.35Å | 1.35Å | |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | OAS | doub | 1.22Å | 1.24Å | |
| CAR | CAO | sing | 1.48Å | 1.39Å | |
| CAO | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAO | CAN | doub | 1.40Å | 1.39Å | Aromatic |
| CAP | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | NAA | sing | 1.39Å | 1.36Å | |
| NAA | CAB | sing | 1.35Å | 1.35Å | |
| CAB | OAC | doub | 1.22Å | 1.24Å | |
| CAB | CAD | sing | 1.48Å | 1.41Å | |
| CAD | CAE | sing | 1.40Å | 1.40Å | Aromatic |
| CAD | CAK | doub | 1.40Å | 1.38Å | Aromatic |
| CAE | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.39Å | 1.38Å | Aromatic |
| CAG | OAH | sing | 1.36Å | 1.38Å | |
| CAG | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| OAH | CAI | sing | 1.43Å | 1.44Å | |
| CAJ | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CBD | HBD | sing | 1.08Å | 1.08Å | |
| CBE | HBE | sing | 1.08Å | 1.08Å | |
| CBF | HBF | sing | 1.08Å | 1.08Å | |
| CBG | HBG | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| NAA | HAA | sing | 0.97Å | 1.00Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | CBB | CBD | 117.0° | 120.0° |
| CL | CBB | CBA | 125.1° | 120.0° |
| CBD | CBB | CBA | 117.9° | 120.0° |
| CBB | CBD | CBE | 120.8° | 120.0° |
| CBB | CBD | HBD | 119.6° | 120.0° |
| CBB | CBA | CBG | 120.9° | 119.8° |
| CBB | CBA | NAT | 121.6° | 120.1° |
| CBD | CBE | CBF | 120.7° | 120.2° |
| CBE | CBD | HBD | 119.6° | 120.0° |
| CBD | CBE | HBE | 119.6° | 119.9° |
| CBE | CBF | CBG | 119.5° | 120.1° |
| CBF | CBE | HBE | 119.7° | 119.9° |
| CBE | CBF | HBF | 120.3° | 119.9° |
| CBF | CBG | CBA | 120.2° | 120.0° |
| CBG | CBF | HBF | 120.2° | 120.0° |
| CBF | CBG | HBG | 119.9° | 120.0° |
| CBG | CBA | NAT | 117.5° | 120.1° |
| CBA | CBG | HBG | 119.9° | 120.0° |
| CBA | NAT | C4 | 121.3° | 120.0° |
| CBA | NAT | CAR | 120.7° | 119.9° |
| C4 | NAT | CAR | 117.7° | 120.0° |
| NAT | C4 | N3 | 117.2° | 120.5° |
| NAT | C4 | C5 | 121.3° | 120.5° |
| NAT | CAR | OAS | 122.9° | 120.0° |
| NAT | CAR | CAO | 114.5° | 120.0° |
| N3 | C4 | C5 | 121.5° | 118.9° |
| C4 | N3 | C2 | 120.2° | 120.7° |
| C4 | C5 | C6 | 119.7° | 118.4° |
| C4 | C5 | H5 | 120.2° | 120.8° |
| N3 | C2 | N1 | 119.9° | 121.9° |
| N3 | C2 | H2 | 120.1° | 119.0° |
| C2 | N1 | C6 | 119.3° | 121.0° |
| N1 | C2 | H2 | 120.1° | 119.1° |
| N1 | C6 | C5 | 119.4° | 119.2° |
| N1 | C6 | H6 | 120.3° | 120.4° |
| C6 | C5 | H5 | 120.1° | 120.8° |
| C5 | C6 | H6 | 120.3° | 120.5° |
| OAS | CAR | CAO | 122.5° | 120.0° |
| CAR | CAO | CAP | 122.9° | 120.1° |
| CAR | CAO | CAN | 117.9° | 120.0° |
| CAP | CAO | CAN | 119.3° | 119.9° |
| CAO | CAP | CAQ | 120.8° | 120.0° |
| CAO | CAP | HAP | 119.6° | 120.0° |
| CAO | CAN | CAM | 119.5° | 119.9° |
| CAO | CAN | HAN | 120.3° | 120.1° |
| CAP | CAQ | CAL | 120.2° | 120.1° |
| CAQ | CAP | HAP | 119.6° | 120.0° |
| CAP | CAQ | HAQ | 119.9° | 120.0° |
| CAQ | CAL | CAM | 118.3° | 120.1° |
| CAQ | CAL | NAA | 122.4° | 119.9° |
| CAL | CAQ | HAQ | 119.9° | 120.0° |
| CAN | CAM | CAL | 122.0° | 120.1° |
| CAM | CAN | HAN | 120.3° | 120.1° |
| CAN | CAM | HAM | 119.0° | 120.0° |
| CAM | CAL | NAA | 119.2° | 119.9° |
| CAL | CAM | HAM | 119.0° | 119.9° |
| CAL | NAA | CAB | 124.6° | 120.0° |
| CAL | NAA | HAA | 117.7° | 120.0° |
| NAA | CAB | OAC | 126.0° | 120.0° |
| NAA | CAB | CAD | 112.5° | 120.0° |
| CAB | NAA | HAA | 117.7° | 120.0° |
| OAC | CAB | CAD | 121.5° | 120.0° |
| CAB | CAD | CAE | 120.6° | 120.1° |
| CAB | CAD | CAK | 121.2° | 120.1° |
| CAE | CAD | CAK | 118.3° | 119.8° |
| CAD | CAE | CAF | 121.8° | 119.9° |
| CAD | CAE | HAE | 119.1° | 120.1° |
| CAD | CAK | CAJ | 120.4° | 119.9° |
| CAD | CAK | HAK | 119.8° | 120.1° |
| CAE | CAF | CAG | 119.3° | 120.1° |
| CAF | CAE | HAE | 119.1° | 120.0° |
| CAE | CAF | HAF | 120.4° | 120.0° |
| CAF | CAG | OAH | 122.1° | 119.9° |
| CAF | CAG | CAJ | 119.1° | 120.2° |
| CAG | CAF | HAF | 120.3° | 119.9° |
| OAH | CAG | CAJ | 118.8° | 119.9° |
| CAG | OAH | CAI | 115.9° | 117.0° |
| CAG | CAJ | CAK | 121.0° | 120.1° |
| CAG | CAJ | HAJ | 119.5° | 120.0° |
| OAH | CAI | HAI1 | 109.5° | 109.4° |
| OAH | CAI | HAI2 | 109.5° | 109.5° |
| OAH | CAI | HAI3 | 109.5° | 109.5° |
| CAJ | CAK | HAK | 119.8° | 120.0° |
| CAK | CAJ | HAJ | 119.5° | 119.9° |
| HAI1 | CAI | HAI2 | 109.5° | 109.5° |
| HAI1 | CAI | HAI3 | 109.4° | 109.5° |
| HAI2 | CAI | HAI3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | CBB | CBD | CBA | 179.7° | 179.8° |
| CL | CBB | CBD | CBE | 179.8° | 179.9° |
| CL | CBB | CBA | CBG | 179.6° | 179.7° |
| CL | CBB | CBA | NAT | 0.7° | 0.1° |
| CL | CBB | CBD | HBD | 0.1° | 0.1° |
| CBB | CBD | CBE | HBD | 180.0° | 180.0° |
| CBB | CBD | CBE | CBF | 0.4° | 0.0° |
| CBD | CBB | CBA | CBG | 0.8° | 0.5° |
| CBD | CBB | CBA | NAT | 179.7° | 179.7° |
| CBB | CBD | CBE | HBE | 179.6° | 180.0° |
| CBA | CBB | CBD | CBE | 0.5° | 0.2° |
| CBB | CBA | CBG | CBF | 1.1° | 0.5° |
| CBB | CBA | CBG | NAT | 178.9° | 179.8° |
| CBB | CBA | NAT | C4 | 62.7° | 80.6° |
| CBB | CBA | NAT | CAR | 124.4° | 99.4° |
| CBA | CBB | CBD | HBD | 179.5° | 179.8° |
| CBB | CBA | CBG | HBG | 178.9° | 179.8° |
| CBD | CBE | CBF | HBE | 180.0° | 180.0° |
| CBD | CBE | CBF | CBG | 0.7° | 0.0° |
| CBD | CBE | CBF | HBF | 179.3° | 180.0° |
| CBE | CBF | CBG | HBF | 180.0° | 180.0° |
| CBE | CBF | CBG | CBA | 1.0° | 0.3° |
| CBF | CBE | CBD | HBD | 179.6° | 180.0° |
| CBE | CBF | CBG | HBG | 179.0° | 180.0° |
| CBF | CBG | CBA | HBG | 180.0° | 179.7° |
| CBF | CBG | CBA | NAT | 180.0° | 179.7° |
| CBG | CBF | CBE | HBE | 179.4° | 180.0° |
| CBG | CBA | NAT | C4 | 116.2° | 99.7° |
| CBG | CBA | NAT | CAR | 56.7° | 80.4° |
| CBA | CBG | CBF | HBF | 179.0° | 179.8° |
| CBA | NAT | C4 | CAR | 173.2° | 179.9° |
| CBA | NAT | C4 | N3 | 121.0° | 170.4° |
| CBA | NAT | C4 | C5 | 60.0° | 9.3° |
| CBA | NAT | CAR | OAS | 176.6° | 170.0° |
| CBA | NAT | CAR | CAO | 7.7° | 10.0° |
| NAT | CBA | CBG | HBG | 0.0° | 0.0° |
| NAT | C4 | N3 | C5 | 179.0° | 179.7° |
| NAT | C4 | N3 | C2 | 179.7° | 179.9° |
| NAT | C4 | C5 | C6 | 179.4° | 179.8° |
| C4 | NAT | CAR | OAS | 3.4° | 10.0° |
| C4 | NAT | CAR | CAO | 179.1° | 170.0° |
| NAT | C4 | C5 | H5 | 0.6° | 0.1° |
| CAR | NAT | C4 | N3 | 65.8° | 9.7° |
| CAR | NAT | C4 | C5 | 113.2° | 170.6° |
| NAT | CAR | OAS | CAO | 175.4° | 180.0° |
| NAT | CAR | CAO | CAP | 129.3° | 144.9° |
| NAT | CAR | CAO | CAN | 50.6° | 35.4° |
| C4 | N3 | C2 | N1 | 0.6° | 0.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.5° |
| N3 | C4 | C5 | H5 | 179.5° | 179.7° |
| C4 | N3 | C2 | H2 | 179.4° | 180.0° |
| C5 | C4 | N3 | C2 | 0.7° | 0.2° |
| C4 | C5 | C6 | N1 | 0.1° | 0.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.3° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.3° |
| C2 | N1 | C6 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.8° |
| N1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| OAS | CAR | CAO | CAP | 54.9° | 35.1° |
| OAS | CAR | CAO | CAN | 125.1° | 144.6° |
| CAR | CAO | CAP | CAN | 180.0° | 179.7° |
| CAR | CAO | CAP | CAQ | 179.7° | 180.0° |
| CAR | CAO | CAN | CAM | 179.9° | 180.0° |
| CAR | CAO | CAP | HAP | 0.3° | 0.1° |
| CAR | CAO | CAN | HAN | 0.1° | 0.0° |
| CAO | CAP | CAQ | HAP | 180.0° | 179.9° |
| CAO | CAP | CAQ | CAL | 0.1° | 0.1° |
| CAP | CAO | CAN | CAM | 0.1° | 0.3° |
| CAP | CAO | CAN | HAN | 180.0° | 179.7° |
| CAO | CAP | CAQ | HAQ | 179.9° | 180.0° |
| CAN | CAO | CAP | CAQ | 0.3° | 0.3° |
| CAO | CAN | CAM | HAN | 180.0° | 180.0° |
| CAO | CAN | CAM | CAL | 1.0° | 0.0° |
| CAN | CAO | CAP | HAP | 179.7° | 179.8° |
| CAO | CAN | CAM | HAM | 179.0° | 180.0° |
| CAP | CAQ | CAL | HAQ | 180.0° | 180.0° |
| CAP | CAQ | CAL | CAM | 1.0° | 0.2° |
| CAP | CAQ | CAL | NAA | 176.3° | 180.0° |
| CAQ | CAL | CAM | CAN | 1.4° | 0.2° |
| CAQ | CAL | CAM | NAA | 175.4° | 179.8° |
| CAQ | CAL | NAA | CAB | 52.1° | 31.7° |
| CAL | CAQ | CAP | HAP | 179.8° | 180.0° |
| CAQ | CAL | CAM | HAM | 178.6° | 179.7° |
| CAQ | CAL | NAA | HAA | 128.0° | 148.4° |
| CAN | CAM | CAL | HAM | 180.0° | 179.9° |
| CAN | CAM | CAL | NAA | 176.9° | 180.0° |
| CAM | CAL | NAA | CAB | 132.7° | 148.1° |
| CAL | CAM | CAN | HAN | 179.1° | 179.9° |
| CAM | CAL | CAQ | HAQ | 179.0° | 179.8° |
| CAM | CAL | NAA | HAA | 47.3° | 31.8° |
| CAL | NAA | CAB | HAA | 180.0° | 179.9° |
| CAL | NAA | CAB | OAC | 2.9° | 8.0° |
| CAL | NAA | CAB | CAD | 176.4° | 171.9° |
| NAA | CAL | CAQ | HAQ | 3.7° | 0.0° |
| NAA | CAL | CAM | HAM | 3.1° | 0.1° |
| NAA | CAB | OAC | CAD | 179.2° | 180.0° |
| NAA | CAB | CAD | CAE | 16.4° | 180.0° |
| NAA | CAB | CAD | CAK | 163.8° | 0.3° |
| OAC | CAB | CAD | CAE | 162.9° | 0.0° |
| OAC | CAB | CAD | CAK | 16.9° | 179.7° |
| OAC | CAB | NAA | HAA | 177.1° | 171.9° |
| CAB | CAD | CAE | CAK | 179.8° | 179.7° |
| CAB | CAD | CAE | CAF | 179.6° | 180.0° |
| CAB | CAD | CAK | CAJ | 179.8° | 179.8° |
| CAD | CAB | NAA | HAA | 3.6° | 8.1° |
| CAB | CAD | CAE | HAE | 0.4° | 0.1° |
| CAB | CAD | CAK | HAK | 0.2° | 0.0° |
| CAD | CAE | CAF | HAE | 180.0° | 179.9° |
| CAD | CAE | CAF | CAG | 0.0° | 0.0° |
| CAE | CAD | CAK | CAJ | 0.0° | 0.5° |
| CAE | CAD | CAK | HAK | 180.0° | 179.7° |
| CAD | CAE | CAF | HAF | 180.0° | 180.0° |
| CAK | CAD | CAE | CAF | 0.2° | 0.3° |
| CAD | CAK | CAJ | CAG | 0.5° | 0.5° |
| CAD | CAK | CAJ | HAK | 180.0° | 179.8° |
| CAK | CAD | CAE | HAE | 179.8° | 179.8° |
| CAD | CAK | CAJ | HAJ | 179.5° | 179.8° |
| CAE | CAF | CAG | HAF | 180.0° | 180.0° |
| CAE | CAF | CAG | OAH | 179.9° | 180.0° |
| CAE | CAF | CAG | CAJ | 0.5° | 0.0° |
| CAF | CAG | OAH | CAJ | 179.4° | 180.0° |
| CAF | CAG | OAH | CAI | 7.5° | 180.0° |
| CAF | CAG | CAJ | CAK | 0.8° | 0.2° |
| CAG | CAF | CAE | HAE | 180.0° | 179.9° |
| CAF | CAG | CAJ | HAJ | 179.3° | 180.0° |
| OAH | CAG | CAJ | CAK | 179.8° | 179.7° |
| OAH | CAG | CAF | HAF | 0.1° | 0.0° |
| OAH | CAG | CAJ | HAJ | 0.2° | 0.0° |
| CAG | OAH | CAI | HAI1 | 180.0° | 60.0° |
| CAG | OAH | CAI | HAI2 | 60.0° | 60.0° |
| CAG | OAH | CAI | HAI3 | 60.0° | 180.0° |
| CAJ | CAG | OAH | CAI | 171.9° | 0.0° |
| CAG | CAJ | CAK | HAJ | 180.0° | 179.8° |
| CAG | CAJ | CAK | HAK | 179.5° | 179.7° |
| CAJ | CAG | CAF | HAF | 179.5° | 180.0° |
| OAH | CAI | HAI1 | HAI2 | 120.0° | 120.0° |
| OAH | CAI | HAI1 | HAI3 | 120.0° | 120.0° |
| OAH | CAI | HAI2 | HAI3 | 120.0° | 120.0° |
| HBD | CBD | CBE | HBE | 0.4° | 0.0° |
| HBE | CBE | CBF | HBF | 0.6° | 0.1° |
| HBF | CBF | CBG | HBG | 1.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| HAP | CAP | CAQ | HAQ | 0.1° | 0.1° |
| HAN | CAN | CAM | HAM | 0.9° | 0.0° |
| HAE | CAE | CAF | HAF | 0.0° | 0.1° |
| HAK | CAK | CAJ | HAJ | 0.5° | 0.0° |
| HAI1 | CAI | HAI2 | HAI3 | 120.0° | 120.0° |
