OZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAF | doub | 1.21Å | 1.26Å | |
| CAF | CAP | sing | 1.47Å | 1.52Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAP | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | CAH | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAQ | sing | 1.40Å | 1.36Å | Aromatic |
| CAQ | CAS | sing | 1.48Å | 1.46Å | |
| CAS | NAM | sing | 1.37Å | 1.35Å | Aromatic |
| CAS | CAR | doub | 1.39Å | 1.44Å | Aromatic |
| NAM | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | NAB | sing | 1.38Å | 1.33Å | |
| C2 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.37Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | CAR | sing | 1.47Å | 1.39Å | Aromatic |
| CAR | CAE | sing | 1.43Å | 1.33Å | |
| CAE | NAA | trip | 1.14Å | 1.15Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| NAM | HAM | sing | 0.97Å | 1.00Å | |
| NAB | HAB1 | sing | 0.97Å | 1.00Å | |
| NAB | HAB2 | sing | 0.97Å | 1.00Å | |
| NAC | HAC1 | sing | 0.97Å | 1.00Å | |
| NAC | HAC2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAF | CAP | 124.1° | 120.1° |
| OAD | CAF | HAF | 117.9° | 119.9° |
| CAP | CAF | HAF | 117.9° | 120.0° |
| CAF | CAP | CAJ | 123.2° | 120.1° |
| CAF | CAP | CAH | 118.8° | 120.0° |
| CAJ | CAP | CAH | 117.6° | 119.8° |
| CAP | CAJ | CAQ | 121.2° | 119.6° |
| CAP | CAJ | HAJ | 119.4° | 120.1° |
| CAP | CAH | CAG | 120.8° | 120.1° |
| CAP | CAH | HAH | 119.6° | 120.0° |
| CAJ | CAQ | CAI | 120.4° | 119.9° |
| CAJ | CAQ | CAS | 115.3° | 120.1° |
| CAQ | CAJ | HAJ | 119.4° | 120.2° |
| CAH | CAG | CAI | 120.9° | 120.3° |
| CAG | CAH | HAH | 119.6° | 119.9° |
| CAH | CAG | HAG | 119.5° | 119.8° |
| CAG | CAI | CAQ | 118.6° | 120.2° |
| CAI | CAG | HAG | 119.5° | 119.9° |
| CAG | CAI | HAI | 120.7° | 119.9° |
| CAI | CAQ | CAS | 123.4° | 120.1° |
| CAQ | CAI | HAI | 120.7° | 119.9° |
| CAQ | CAS | NAM | 125.3° | 125.5° |
| CAQ | CAS | CAR | 126.0° | 125.5° |
| NAM | CAS | CAR | 108.2° | 109.0° |
| CAS | NAM | C4 | 107.6° | 110.5° |
| CAS | NAM | HAM | 126.2° | 124.7° |
| CAS | CAR | C5 | 109.3° | 106.2° |
| CAS | CAR | CAE | 118.9° | 126.9° |
| NAM | C4 | N3 | 130.8° | 133.6° |
| NAM | C4 | C5 | 111.3° | 108.0° |
| C4 | NAM | HAM | 126.2° | 124.8° |
| N3 | C4 | C5 | 117.9° | 118.5° |
| C4 | N3 | C2 | 120.4° | 120.8° |
| C4 | C5 | C6 | 120.7° | 119.0° |
| C4 | C5 | CAR | 103.6° | 106.4° |
| N3 | C2 | NAB | 117.7° | 118.8° |
| N3 | C2 | N1 | 122.4° | 122.4° |
| NAB | C2 | N1 | 119.8° | 118.8° |
| C2 | NAB | HAB1 | 109.5° | 120.0° |
| C2 | NAB | HAB2 | 109.5° | 120.0° |
| C2 | N1 | C6 | 120.8° | 120.9° |
| N1 | C6 | NAC | 120.5° | 120.8° |
| N1 | C6 | C5 | 117.7° | 118.5° |
| NAC | C6 | C5 | 121.8° | 120.8° |
| C6 | NAC | HAC1 | 109.5° | 120.0° |
| C6 | NAC | HAC2 | 109.5° | 120.0° |
| C6 | C5 | CAR | 135.8° | 134.7° |
| C5 | CAR | CAE | 131.9° | 126.9° |
| CAR | CAE | NAA | 179.0° | 180.0° |
| HAB1 | NAB | HAB2 | 109.5° | 120.0° |
| HAC1 | NAC | HAC2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAF | CAP | HAF | 180.0° | 179.7° |
| OAD | CAF | CAP | CAJ | 82.3° | 180.0° |
| OAD | CAF | CAP | CAH | 105.0° | 0.3° |
| CAF | CAP | CAJ | CAH | 172.8° | 179.7° |
| CAF | CAP | CAJ | CAQ | 178.4° | 180.0° |
| CAF | CAP | CAH | CAG | 175.2° | 180.0° |
| CAF | CAP | CAJ | HAJ | 1.5° | 0.1° |
| CAF | CAP | CAH | HAH | 4.8° | 0.0° |
| HAF | CAF | CAP | CAJ | 97.7° | 0.4° |
| HAF | CAF | CAP | CAH | 74.9° | 180.0° |
| CAP | CAJ | CAQ | HAJ | 180.0° | 179.9° |
| CAJ | CAP | CAH | CAG | 2.1° | 0.3° |
| CAP | CAJ | CAQ | CAI | 7.6° | 0.1° |
| CAP | CAJ | CAQ | CAS | 177.3° | 179.9° |
| CAJ | CAP | CAH | HAH | 177.9° | 179.6° |
| CAH | CAP | CAJ | CAQ | 5.7° | 0.4° |
| CAP | CAH | CAG | HAH | 180.0° | 180.0° |
| CAP | CAH | CAG | CAI | 0.3° | 0.0° |
| CAH | CAP | CAJ | HAJ | 174.3° | 179.8° |
| CAP | CAH | CAG | HAG | 179.7° | 180.0° |
| CAJ | CAQ | CAI | CAG | 5.6° | 0.2° |
| CAJ | CAQ | CAI | CAS | 168.9° | 180.0° |
| CAJ | CAQ | CAS | NAM | 49.9° | 45.0° |
| CAJ | CAQ | CAS | CAR | 120.4° | 135.3° |
| CAJ | CAQ | CAI | HAI | 174.4° | 179.9° |
| CAH | CAG | CAI | HAG | 180.0° | 180.0° |
| CAH | CAG | CAI | CAQ | 2.0° | 0.3° |
| CAH | CAG | CAI | HAI | 177.9° | 180.0° |
| CAG | CAI | CAQ | HAI | 180.0° | 179.7° |
| CAG | CAI | CAQ | CAS | 174.4° | 179.7° |
| CAI | CAG | CAH | HAH | 179.7° | 180.0° |
| CAI | CAQ | CAS | NAM | 140.7° | 135.0° |
| CAI | CAQ | CAS | CAR | 49.0° | 44.7° |
| CAI | CAQ | CAJ | HAJ | 172.4° | 180.0° |
| CAQ | CAI | CAG | HAG | 178.0° | 179.7° |
| CAQ | CAS | NAM | CAR | 171.7° | 179.8° |
| CAQ | CAS | NAM | C4 | 174.2° | 180.0° |
| CAQ | CAS | CAR | C5 | 174.0° | 179.9° |
| CAQ | CAS | CAR | CAE | 6.5° | 0.0° |
| CAS | CAQ | CAJ | HAJ | 2.7° | 0.1° |
| CAS | CAQ | CAI | HAI | 5.5° | 0.0° |
| CAQ | CAS | NAM | HAM | 5.8° | 0.0° |
| CAS | NAM | C4 | HAM | 180.0° | 179.9° |
| CAS | NAM | C4 | N3 | 179.5° | 180.0° |
| CAS | NAM | C4 | C5 | 1.9° | 0.1° |
| NAM | CAS | CAR | C5 | 2.3° | 0.4° |
| NAM | CAS | CAR | CAE | 178.1° | 179.8° |
| CAR | CAS | NAM | C4 | 2.5° | 0.2° |
| CAS | CAR | C5 | C4 | 1.1° | 0.4° |
| CAS | CAR | C5 | C6 | 179.6° | 180.0° |
| CAS | CAR | C5 | CAE | 179.5° | 179.9° |
| CAS | CAR | CAE | NAA | 29.4° | 145.4° |
| CAR | CAS | NAM | HAM | 177.5° | 179.7° |
| NAM | C4 | N3 | C5 | 178.5° | 180.0° |
| NAM | C4 | N3 | C2 | 178.0° | 180.0° |
| NAM | C4 | C5 | C6 | 179.0° | 180.0° |
| NAM | C4 | C5 | CAR | 0.5° | 0.3° |
| C4 | N3 | C2 | NAB | 178.6° | 180.0° |
| C4 | N3 | C2 | N1 | 2.2° | 0.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | CAR | 179.3° | 179.7° |
| N3 | C4 | NAM | HAM | 0.5° | 0.0° |
| C5 | C4 | N3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | N1 | 0.6° | 0.0° |
| C4 | C5 | C6 | NAC | 179.2° | 180.0° |
| C4 | C5 | C6 | CAR | 179.3° | 179.6° |
| C4 | C5 | CAR | CAE | 179.4° | 179.7° |
| C5 | C4 | NAM | HAM | 178.1° | 180.0° |
| N3 | C2 | NAB | N1 | 179.3° | 180.0° |
| N3 | C2 | N1 | C6 | 3.1° | 0.0° |
| N3 | C2 | NAB | HAB1 | 0.0° | 0.0° |
| N3 | C2 | NAB | HAB2 | 120.0° | 180.0° |
| NAB | C2 | N1 | C6 | 177.6° | 180.0° |
| C2 | NAB | HAB1 | HAB2 | 120.0° | 180.0° |
| C2 | N1 | C6 | NAC | 177.6° | 180.0° |
| C2 | N1 | C6 | C5 | 2.3° | 0.0° |
| N1 | C2 | NAB | HAB1 | 179.2° | 180.0° |
| N1 | C2 | NAB | HAB2 | 60.7° | 0.0° |
| N1 | C6 | NAC | C5 | 179.9° | 180.0° |
| N1 | C6 | C5 | CAR | 179.9° | 179.6° |
| N1 | C6 | NAC | HAC1 | 0.0° | 0.0° |
| N1 | C6 | NAC | HAC2 | 120.0° | 180.0° |
| NAC | C6 | C5 | CAR | 0.1° | 0.4° |
| C6 | NAC | HAC1 | HAC2 | 120.0° | 180.0° |
| C6 | C5 | CAR | CAE | 0.0° | 0.1° |
| C5 | C6 | NAC | HAC1 | 179.9° | 180.0° |
| C5 | C6 | NAC | HAC2 | 59.8° | 0.0° |
| C5 | CAR | CAE | NAA | 151.1° | 34.7° |
| HAH | CAH | CAG | HAG | 0.3° | 0.0° |
| HAG | CAG | CAI | HAI | 2.1° | 0.0° |
