O74
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | CAB | sing | 1.74Å | 1.68Å | |
| CAB | CAC | doub | 1.38Å | 1.37Å | Aromatic |
| CAB | CAE | sing | 1.39Å | 1.37Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.37Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAG | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | CAE | doub | 1.39Å | 1.37Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | NAJ | sing | 1.40Å | 1.31Å | |
| NAJ | C6 | sing | 1.37Å | 1.31Å | |
| C6 | N1 | doub | 1.33Å | 1.32Å | |
| C6 | C5 | sing | 1.47Å | 1.37Å | |
| N1 | C2 | sing | 1.32Å | 1.36Å | |
| C5 | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| CAI | CAH | doub | 1.37Å | 1.38Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAH | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAK | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAO | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| C4 | N3 | sing | 1.38Å | 1.35Å | |
| N3 | C2 | sing | 1.36Å | 1.33Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | CAS | doub | 1.47Å | 1.40Å | |
| CAS | CAT | sing | 1.40Å | 1.42Å | |
| CAS | CAV | sing | 1.41Å | 1.38Å | |
| CAT | CAW | doub | 1.37Å | 1.37Å | |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAW | CAY | sing | 1.39Å | 1.39Å | |
| CAW | HAW1 | sing | 1.08Å | 1.08Å | |
| CAY | CAX | doub | 1.38Å | 1.38Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAX | CAV | sing | 1.40Å | 1.40Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAV | OAU | doub | 1.33Å | 1.37Å | |
| NAJ | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | CAB | CAC | 123.3° | 120.0° |
| CL | CAB | CAE | 114.5° | 120.1° |
| CAC | CAB | CAE | 122.2° | 119.9° |
| CAB | CAC | CAD | 117.0° | 120.1° |
| CAB | CAC | HAC | 121.5° | 120.0° |
| CAB | CAE | CAF | 121.6° | 119.9° |
| CAB | CAE | NAJ | 108.4° | 120.0° |
| CAD | CAC | HAC | 121.5° | 119.9° |
| CAC | CAD | CAG | 120.8° | 120.2° |
| CAC | CAD | HAD | 119.6° | 119.9° |
| CAG | CAD | HAD | 119.6° | 119.9° |
| CAD | CAG | CAF | 121.9° | 120.1° |
| CAD | CAG | HAG | 119.1° | 119.9° |
| CAF | CAG | HAG | 119.1° | 120.0° |
| CAG | CAF | CAE | 116.5° | 119.9° |
| CAG | CAF | HAF | 121.7° | 120.0° |
| CAE | CAF | HAF | 121.8° | 120.1° |
| CAF | CAE | NAJ | 129.9° | 120.1° |
| CAE | NAJ | C6 | 123.6° | 120.0° |
| CAE | NAJ | H14 | 118.2° | 120.0° |
| NAJ | C6 | N1 | 125.0° | 120.7° |
| NAJ | C6 | C5 | 114.3° | 120.7° |
| C6 | NAJ | H14 | 118.2° | 120.0° |
| N1 | C6 | C5 | 120.7° | 118.6° |
| C6 | N1 | C2 | 122.0° | 121.9° |
| C6 | C5 | CAI | 120.6° | 121.9° |
| C6 | C5 | C4 | 117.0° | 118.2° |
| N1 | C2 | N3 | 119.0° | 122.8° |
| N1 | C2 | CAS | 118.6° | 118.6° |
| CAI | C5 | C4 | 122.5° | 119.9° |
| C5 | CAI | CAH | 118.0° | 119.6° |
| C5 | CAI | HAI | 121.0° | 120.2° |
| C5 | C4 | CAO | 119.2° | 119.6° |
| C5 | C4 | N3 | 120.8° | 118.5° |
| CAH | CAI | HAI | 121.0° | 120.2° |
| CAI | CAH | CAK | 120.1° | 120.7° |
| CAI | CAH | HAH | 120.0° | 119.7° |
| CAK | CAH | HAH | 119.9° | 119.6° |
| CAH | CAK | CAO | 121.3° | 120.7° |
| CAH | CAK | HAK | 119.3° | 119.6° |
| CAO | CAK | HAK | 119.3° | 119.7° |
| CAK | CAO | C4 | 118.8° | 119.5° |
| CAK | CAO | HAO | 120.6° | 120.3° |
| C4 | CAO | HAO | 120.6° | 120.2° |
| CAO | C4 | N3 | 120.0° | 121.9° |
| C4 | N3 | C2 | 120.5° | 120.1° |
| C4 | N3 | H3 | 119.8° | 120.0° |
| C2 | N3 | H3 | 119.7° | 119.9° |
| N3 | C2 | CAS | 122.1° | 118.6° |
| C2 | CAS | CAT | 117.3° | 120.3° |
| C2 | CAS | CAV | 124.3° | 120.3° |
| CAT | CAS | CAV | 118.1° | 119.4° |
| CAS | CAT | CAW | 122.2° | 120.0° |
| CAS | CAT | HAT | 118.9° | 120.0° |
| CAS | CAV | CAX | 119.9° | 119.4° |
| CAS | CAV | OAU | 119.2° | 120.3° |
| CAW | CAT | HAT | 118.9° | 120.0° |
| CAT | CAW | CAY | 118.6° | 120.6° |
| CAT | CAW | HAW1 | 120.7° | 119.7° |
| CAY | CAW | HAW1 | 120.7° | 119.7° |
| CAW | CAY | CAX | 120.1° | 120.6° |
| CAW | CAY | HAY | 119.9° | 119.7° |
| CAX | CAY | HAY | 120.0° | 119.7° |
| CAY | CAX | CAV | 120.9° | 119.9° |
| CAY | CAX | HAX | 119.6° | 120.0° |
| CAV | CAX | HAX | 119.6° | 120.1° |
| CAX | CAV | OAU | 120.9° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | CAB | CAC | CAE | 179.5° | 179.7° |
| CL | CAB | CAC | CAD | 179.9° | 180.0° |
| CL | CAB | CAC | HAC | 0.1° | 0.1° |
| CL | CAB | CAE | CAF | 179.5° | 179.7° |
| CL | CAB | CAE | NAJ | 0.9° | 0.0° |
| CAB | CAC | CAD | HAC | 180.0° | 179.9° |
| CAB | CAC | CAD | CAG | 0.7° | 0.0° |
| CAB | CAC | CAD | HAD | 179.3° | 180.0° |
| CAC | CAB | CAE | CAF | 0.1° | 0.6° |
| CAC | CAB | CAE | NAJ | 178.7° | 179.7° |
| CAE | CAB | CAC | CAD | 0.4° | 0.3° |
| CAE | CAB | CAC | HAC | 179.6° | 179.8° |
| CAB | CAE | CAF | CAG | 0.3° | 0.6° |
| CAB | CAE | CAF | NAJ | 178.3° | 179.7° |
| CAB | CAE | CAF | HAF | 179.7° | 179.7° |
| CAB | CAE | NAJ | C6 | 177.4° | 149.7° |
| CAB | CAE | NAJ | H14 | 2.5° | 30.3° |
| CAC | CAD | CAG | HAD | 180.0° | 180.0° |
| CAC | CAD | CAG | CAF | 0.6° | 0.0° |
| CAC | CAD | CAG | HAG | 179.4° | 179.9° |
| HAC | CAC | CAD | CAG | 179.3° | 179.9° |
| HAC | CAC | CAD | HAD | 0.7° | 0.1° |
| CAD | CAG | CAF | HAG | 180.0° | 180.0° |
| CAD | CAG | CAF | CAE | 0.1° | 0.3° |
| CAD | CAG | CAF | HAF | 180.0° | 180.0° |
| HAD | CAD | CAG | CAF | 179.4° | 180.0° |
| HAD | CAD | CAG | HAG | 0.6° | 0.0° |
| CAG | CAF | CAE | HAF | 180.0° | 179.7° |
| CAG | CAF | CAE | NAJ | 178.5° | 179.7° |
| HAG | CAG | CAF | CAE | 179.9° | 179.8° |
| HAG | CAG | CAF | HAF | 0.0° | 0.0° |
| CAF | CAE | NAJ | C6 | 1.0° | 29.9° |
| CAF | CAE | NAJ | H14 | 179.0° | 150.0° |
| HAF | CAF | CAE | NAJ | 1.4° | 0.0° |
| CAE | NAJ | C6 | H14 | 180.0° | 179.9° |
| CAE | NAJ | C6 | N1 | 7.9° | 6.2° |
| CAE | NAJ | C6 | C5 | 172.2° | 173.6° |
| NAJ | C6 | N1 | C5 | 179.9° | 179.8° |
| NAJ | C6 | N1 | C2 | 179.0° | 180.0° |
| NAJ | C6 | C5 | CAI | 0.3° | 0.0° |
| NAJ | C6 | C5 | C4 | 179.4° | 180.0° |
| N1 | C6 | C5 | CAI | 179.6° | 179.8° |
| N1 | C6 | C5 | C4 | 0.5° | 0.2° |
| C6 | N1 | C2 | N3 | 2.6° | 0.0° |
| C6 | N1 | C2 | CAS | 176.5° | 180.0° |
| N1 | C6 | NAJ | H14 | 172.1° | 173.9° |
| C5 | C6 | N1 | C2 | 1.2° | 0.2° |
| C6 | C5 | CAI | C4 | 179.0° | 180.0° |
| C6 | C5 | CAI | CAH | 179.1° | 180.0° |
| C6 | C5 | CAI | HAI | 0.9° | 0.1° |
| C6 | C5 | C4 | CAO | 179.2° | 180.0° |
| C6 | C5 | C4 | N3 | 0.7° | 0.1° |
| C5 | C6 | NAJ | H14 | 7.8° | 6.4° |
| N1 | C2 | N3 | C4 | 2.3° | 0.3° |
| N1 | C2 | N3 | CAS | 173.6° | 179.9° |
| N1 | C2 | N3 | H3 | 177.7° | 180.0° |
| N1 | C2 | CAS | CAT | 9.7° | 8.2° |
| N1 | C2 | CAS | CAV | 177.1° | 172.1° |
| C5 | CAI | CAH | HAI | 180.0° | 179.9° |
| C5 | CAI | CAH | CAK | 0.6° | 0.0° |
| C5 | CAI | CAH | HAH | 179.4° | 180.0° |
| CAI | C5 | C4 | CAO | 0.1° | 0.0° |
| CAI | C5 | C4 | N3 | 179.8° | 180.0° |
| C4 | C5 | CAI | CAH | 0.0° | 0.0° |
| C4 | C5 | CAI | HAI | 180.0° | 179.9° |
| C5 | C4 | CAO | CAK | 0.4° | 0.0° |
| C5 | C4 | CAO | N3 | 179.9° | 179.9° |
| C5 | C4 | CAO | HAO | 179.6° | 180.0° |
| C5 | C4 | N3 | C2 | 0.7° | 0.3° |
| C5 | C4 | N3 | H3 | 179.3° | 180.0° |
| CAI | CAH | CAK | HAH | 180.0° | 180.0° |
| CAI | CAH | CAK | CAO | 1.1° | 0.0° |
| CAI | CAH | CAK | HAK | 178.8° | 180.0° |
| HAI | CAI | CAH | CAK | 179.4° | 179.9° |
| HAI | CAI | CAH | HAH | 0.6° | 0.1° |
| CAH | CAK | CAO | HAK | 180.0° | 180.0° |
| CAH | CAK | CAO | C4 | 1.0° | 0.0° |
| CAH | CAK | CAO | HAO | 179.0° | 180.0° |
| HAH | CAH | CAK | CAO | 178.9° | 180.0° |
| HAH | CAH | CAK | HAK | 1.1° | 0.0° |
| CAK | CAO | C4 | HAO | 180.0° | 180.0° |
| CAK | CAO | C4 | N3 | 179.7° | 179.9° |
| HAK | CAK | CAO | C4 | 179.0° | 180.0° |
| HAK | CAK | CAO | HAO | 1.1° | 0.1° |
| CAO | C4 | N3 | C2 | 179.4° | 179.7° |
| CAO | C4 | N3 | H3 | 0.6° | 0.0° |
| HAO | CAO | C4 | N3 | 0.3° | 0.1° |
| C4 | N3 | C2 | H3 | 180.0° | 179.7° |
| C4 | N3 | C2 | CAS | 175.9° | 179.7° |
| N3 | C2 | CAS | CAT | 164.0° | 171.9° |
| N3 | C2 | CAS | CAV | 9.2° | 7.8° |
| H3 | N3 | C2 | CAS | 4.1° | 0.0° |
| C2 | CAS | CAT | CAV | 173.6° | 179.7° |
| C2 | CAS | CAT | CAW | 177.8° | 180.0° |
| C2 | CAS | CAT | HAT | 2.2° | 0.1° |
| C2 | CAS | CAV | CAX | 176.6° | 179.7° |
| C2 | CAS | CAV | OAU | 3.3° | 0.0° |
| CAS | CAT | CAW | HAT | 180.0° | 179.9° |
| CAS | CAT | CAW | CAY | 3.3° | 0.0° |
| CAS | CAT | CAW | HAW1 | 176.7° | 180.0° |
| CAT | CAS | CAV | CAX | 3.5° | 0.6° |
| CAT | CAS | CAV | OAU | 176.4° | 179.7° |
| CAV | CAS | CAT | CAW | 4.2° | 0.3° |
| CAV | CAS | CAT | HAT | 175.8° | 179.7° |
| CAS | CAV | CAX | CAY | 2.0° | 0.6° |
| CAS | CAV | CAX | OAU | 179.9° | 179.7° |
| CAS | CAV | CAX | HAX | 178.0° | 179.6° |
| CAT | CAW | CAY | HAW1 | 180.0° | 180.0° |
| CAT | CAW | CAY | CAX | 1.7° | 0.0° |
| CAT | CAW | CAY | HAY | 178.3° | 180.0° |
| HAT | CAT | CAW | CAY | 176.7° | 179.9° |
| HAT | CAT | CAW | HAW1 | 3.3° | 0.0° |
| CAW | CAY | CAX | HAY | 180.0° | 180.0° |
| CAW | CAY | CAX | CAV | 1.1° | 0.3° |
| CAW | CAY | CAX | HAX | 178.9° | 179.9° |
| HAW1 | CAW | CAY | CAX | 178.3° | 180.0° |
| HAW1 | CAW | CAY | HAY | 1.7° | 0.0° |
| CAY | CAX | CAV | HAX | 180.0° | 179.8° |
| CAY | CAX | CAV | OAU | 177.9° | 179.7° |
| HAY | CAY | CAX | CAV | 178.9° | 179.7° |
| HAY | CAY | CAX | HAX | 1.1° | 0.1° |
| HAX | CAX | CAV | OAU | 2.1° | 0.0° |
