BK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.31Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.50Å | Aromatic |
| C4 | CAE | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | CAF | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | OAJ | sing | 1.35Å | 1.39Å | |
| CAG | CAA | sing | 1.53Å | 1.32Å | |
| CAA | HA1 | sing | 1.09Å | 1.10Å | |
| CAA | HA2 | sing | 1.09Å | 1.10Å | |
| CAA | HA3 | sing | 1.09Å | 1.10Å | |
| CAE | CAB | doub | 1.36Å | 1.27Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.36Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAF | CAC | doub | 1.36Å | 1.26Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| OAJ | CAG | sing | 1.43Å | 1.26Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 114.6° | 121.5° |
| N1 | C2 | N3 | 128.9° | 122.9° |
| N1 | C2 | H2 | 115.5° | 118.5° |
| N1 | C6 | C5 | 124.7° | 118.3° |
| N1 | C6 | OAJ | 117.2° | 120.9° |
| N3 | C2 | H2 | 115.5° | 118.6° |
| C2 | N3 | C4 | 117.3° | 120.4° |
| N3 | C4 | C5 | 118.6° | 118.7° |
| N3 | C4 | CAE | 127.0° | 122.0° |
| C5 | C4 | CAE | 114.4° | 119.3° |
| C4 | C5 | C6 | 115.9° | 118.2° |
| C4 | C5 | CAF | 110.1° | 119.7° |
| C4 | CAE | CAB | 130.6° | 119.6° |
| C4 | CAE | HAE | 114.7° | 120.2° |
| C6 | C5 | CAF | 134.0° | 122.2° |
| C5 | C6 | OAJ | 118.1° | 120.9° |
| C5 | CAF | CAC | 129.3° | 119.5° |
| C5 | CAF | HAF | 115.3° | 120.2° |
| C6 | OAJ | CAG | 136.2° | 117.0° |
| CAG | CAA | HA1 | 109.5° | 109.5° |
| CAG | CAA | HA2 | 109.4° | 109.5° |
| CAG | CAA | HA3 | 109.5° | 109.5° |
| CAA | CAG | OAJ | 148.8° | 109.4° |
| CAA | CAG | HAG1 | 98.9° | 109.4° |
| CAA | CAG | HAG2 | 99.0° | 109.5° |
| HA1 | CAA | HA2 | 109.5° | 109.4° |
| HA1 | CAA | HA3 | 109.5° | 109.4° |
| HA2 | CAA | HA3 | 109.5° | 109.5° |
| CAE | CAB | CAC | 115.0° | 121.1° |
| CAE | CAB | HAB | 122.5° | 119.5° |
| CAB | CAE | HAE | 114.7° | 120.2° |
| CAC | CAB | HAB | 122.5° | 119.4° |
| CAB | CAC | CAF | 120.6° | 120.9° |
| CAB | CAC | HAC | 119.7° | 119.6° |
| CAF | CAC | HAC | 119.7° | 119.5° |
| CAC | CAF | HAF | 115.4° | 120.3° |
| OAJ | CAG | HAG1 | 99.0° | 109.5° |
| OAJ | CAG | HAG2 | 98.9° | 109.5° |
| HAG1 | CAG | HAG2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| C2 | N1 | C6 | OAJ | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | H2 | 179.9° | 179.9° |
| N1 | C6 | C5 | C4 | 0.1° | 0.1° |
| N1 | C6 | C5 | OAJ | 180.0° | 180.0° |
| N1 | C6 | C5 | CAF | 180.0° | 179.9° |
| N1 | C6 | OAJ | CAG | 32.4° | 0.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | CAE | 179.9° | 180.0° |
| H2 | C2 | N3 | C4 | 179.9° | 179.9° |
| N3 | C4 | C5 | CAE | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.1° |
| N3 | C4 | C5 | CAF | 180.0° | 180.0° |
| N3 | C4 | CAE | CAB | 180.0° | 180.0° |
| N3 | C4 | CAE | HAE | 0.0° | 0.1° |
| C4 | C5 | C6 | CAF | 179.9° | 179.9° |
| C4 | C5 | C6 | OAJ | 180.0° | 180.0° |
| C5 | C4 | CAE | CAB | 0.1° | 0.0° |
| C4 | C5 | CAF | CAC | 0.0° | 0.1° |
| C5 | C4 | CAE | HAE | 179.9° | 180.0° |
| C4 | C5 | CAF | HAF | 180.0° | 180.0° |
| CAE | C4 | C5 | C6 | 179.8° | 180.0° |
| CAE | C4 | C5 | CAF | 0.1° | 0.1° |
| C4 | CAE | CAB | HAE | 180.0° | 179.9° |
| C4 | CAE | CAB | CAC | 0.1° | 0.0° |
| C4 | CAE | CAB | HAB | 179.9° | 180.0° |
| C6 | C5 | CAF | CAC | 179.8° | 179.9° |
| C6 | C5 | CAF | HAF | 0.1° | 0.2° |
| C5 | C6 | OAJ | CAG | 147.7° | 180.0° |
| CAF | C5 | C6 | OAJ | 0.1° | 0.1° |
| C5 | CAF | CAC | CAB | 0.0° | 0.0° |
| C5 | CAF | CAC | HAF | 180.0° | 179.9° |
| C5 | CAF | CAC | HAC | 179.9° | 180.0° |
| C6 | OAJ | CAG | CAA | 166.1° | 180.0° |
| C6 | OAJ | CAG | HAG1 | 69.6° | 60.1° |
| C6 | OAJ | CAG | HAG2 | 41.8° | 60.0° |
| CAG | CAA | HA1 | HA2 | 120.0° | 120.0° |
| CAG | CAA | HA1 | HA3 | 120.0° | 120.0° |
| CAG | CAA | HA2 | HA3 | 120.0° | 120.1° |
| CAA | CAG | OAJ | HAG1 | 124.3° | 119.9° |
| CAA | CAG | OAJ | HAG2 | 124.3° | 120.0° |
| CAA | CAG | HAG1 | HAG2 | 102.9° | 120.0° |
| HA1 | CAA | HA2 | HA3 | 120.0° | 119.9° |
| HA1 | CAA | CAG | OAJ | 180.0° | 60.0° |
| HA1 | CAA | CAG | HAG1 | 55.7° | 180.0° |
| HA1 | CAA | CAG | HAG2 | 55.7° | 60.0° |
| HA2 | CAA | CAG | OAJ | 60.0° | 180.0° |
| HA2 | CAA | CAG | HAG1 | 64.3° | 60.0° |
| HA2 | CAA | CAG | HAG2 | 175.7° | 60.0° |
| HA3 | CAA | CAG | OAJ | 60.0° | 59.9° |
| HA3 | CAA | CAG | HAG1 | 175.7° | 60.0° |
| HA3 | CAA | CAG | HAG2 | 64.3° | 179.9° |
| CAE | CAB | CAC | HAB | 180.0° | 180.0° |
| CAE | CAB | CAC | CAF | 0.0° | 0.0° |
| CAE | CAB | CAC | HAC | 179.9° | 179.9° |
| CAB | CAC | CAF | HAC | 180.0° | 179.9° |
| CAC | CAB | CAE | HAE | 179.9° | 179.9° |
| CAB | CAC | CAF | HAF | 180.0° | 179.9° |
| HAB | CAB | CAC | CAF | 180.0° | 180.0° |
| HAB | CAB | CAC | HAC | 0.1° | 0.1° |
| HAB | CAB | CAE | HAE | 0.1° | 0.1° |
| HAC | CAC | CAF | HAF | 0.0° | 0.1° |
| OAJ | CAG | HAG1 | HAG2 | 102.8° | 120.1° |
