BK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | NAZ | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | CAT | sing | 1.46Å | 1.41Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.33Å | |
| CAC | CAY | sing | 1.53Å | 1.53Å | |
| CAF | CAH | doub | 1.36Å | 1.39Å | Aromatic |
| CAF | CAR | sing | 1.40Å | 1.40Å | Aromatic |
| CAG | CAE | doub | 1.36Å | 1.40Å | Aromatic |
| CAH | CAU | sing | 1.41Å | 1.39Å | Aromatic |
| CAJ | CAQ | doub | 1.37Å | 1.39Å | Aromatic |
| CAK | CAV | sing | 1.40Å | 1.40Å | Aromatic |
| CAL | CAA | sing | 1.53Å | 1.54Å | |
| CAL | OAP | sing | 1.43Å | 1.45Å | |
| NAO | CAT | doub | 1.31Å | 1.34Å | Aromatic |
| CAQ | CAE | sing | 1.40Å | 1.40Å | Aromatic |
| CAQ | OAP | sing | 1.36Å | 1.36Å | |
| CAR | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAR | sing | 1.48Å | 1.40Å | |
| CAU | CAJ | sing | 1.40Å | 1.40Å | Aromatic |
| CAU | CAV | doub | 1.42Å | 1.40Å | Aromatic |
| CAV | CAG | sing | 1.41Å | 1.39Å | Aromatic |
| CAY | CAB | sing | 1.53Å | 1.53Å | |
| CAY | NAZ | sing | 1.47Å | 1.48Å | |
| NAZ | NAO | sing | 1.40Å | 1.24Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| NAD | HNAD | sing | 0.97Å | 1.00Å | |
| NAD | HNAA | sing | 0.97Å | 1.00Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 121.4° | 121.1° |
| N1 | C6 | C5 | 118.9° | 118.3° |
| N1 | C6 | NAD | 118.0° | 120.8° |
| N1 | C2 | N3 | 121.1° | 122.7° |
| N1 | C2 | H2 | 119.5° | 118.7° |
| C2 | N3 | C4 | 120.5° | 120.7° |
| N3 | C2 | H2 | 119.4° | 118.6° |
| N3 | C4 | NAZ | 132.7° | 134.5° |
| N3 | C4 | C5 | 120.4° | 118.6° |
| NAZ | C4 | C5 | 106.9° | 106.9° |
| C4 | NAZ | CAY | 122.4° | 125.3° |
| C4 | NAZ | NAO | 112.5° | 109.4° |
| C4 | C5 | C6 | 117.6° | 118.6° |
| C4 | C5 | CAT | 103.7° | 106.4° |
| C6 | C5 | CAT | 138.7° | 135.0° |
| C5 | C6 | NAD | 123.1° | 120.8° |
| C5 | CAT | NAO | 107.4° | 107.4° |
| C5 | CAT | CAR | 127.0° | 126.3° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAA | 109.5° | 120.1° |
| CAC | CAY | CAB | 110.9° | 109.5° |
| CAC | CAY | NAZ | 108.7° | 109.5° |
| CAY | CAC | HAC | 109.5° | 109.5° |
| CAY | CAC | HACA | 109.5° | 109.5° |
| CAY | CAC | HACB | 109.5° | 109.5° |
| CAC | CAY | HAY | 109.5° | 109.5° |
| CAH | CAF | CAR | 121.0° | 120.9° |
| CAF | CAH | CAU | 120.1° | 119.9° |
| CAH | CAF | HAF | 119.5° | 119.5° |
| CAF | CAH | HAH | 119.9° | 120.0° |
| CAF | CAR | CAK | 118.6° | 120.5° |
| CAF | CAR | CAT | 119.0° | 119.7° |
| CAR | CAF | HAF | 119.5° | 119.6° |
| CAG | CAE | CAQ | 120.0° | 120.9° |
| CAE | CAG | CAV | 120.6° | 119.7° |
| CAG | CAE | HAE | 120.0° | 119.5° |
| CAE | CAG | HAG | 119.7° | 120.2° |
| CAH | CAU | CAJ | 120.0° | 121.0° |
| CAH | CAU | CAV | 119.6° | 119.6° |
| CAU | CAH | HAH | 120.0° | 120.0° |
| CAJ | CAQ | CAE | 119.6° | 120.8° |
| CAJ | CAQ | OAP | 121.6° | 119.6° |
| CAQ | CAJ | CAU | 120.1° | 119.7° |
| CAQ | CAJ | HAJ | 120.0° | 120.1° |
| CAV | CAK | CAR | 120.6° | 119.4° |
| CAK | CAV | CAU | 120.1° | 119.5° |
| CAK | CAV | CAG | 120.6° | 121.0° |
| CAV | CAK | HAK | 119.7° | 120.3° |
| CAA | CAL | OAP | 110.5° | 109.4° |
| CAL | CAA | HAA | 109.5° | 109.5° |
| CAL | CAA | HAAA | 109.4° | 109.5° |
| CAL | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAL | HAL | 109.1° | 109.5° |
| CAA | CAL | HALA | 109.1° | 109.5° |
| CAL | OAP | CAQ | 115.4° | 117.0° |
| OAP | CAL | HAL | 109.1° | 109.5° |
| OAP | CAL | HALA | 109.2° | 109.5° |
| NAO | CAT | CAR | 125.6° | 126.4° |
| CAT | NAO | NAZ | 109.5° | 109.9° |
| CAE | CAQ | OAP | 118.8° | 119.6° |
| CAQ | CAE | HAE | 120.0° | 119.6° |
| CAK | CAR | CAT | 122.4° | 119.7° |
| CAR | CAK | HAK | 119.7° | 120.3° |
| CAJ | CAU | CAV | 120.4° | 119.4° |
| CAU | CAJ | HAJ | 120.0° | 120.2° |
| CAU | CAV | CAG | 119.3° | 119.4° |
| CAV | CAG | HAG | 119.7° | 120.1° |
| CAB | CAY | NAZ | 111.0° | 109.5° |
| CAY | CAB | HAB | 109.5° | 109.5° |
| CAY | CAB | HABA | 109.5° | 109.5° |
| CAY | CAB | HABB | 109.5° | 109.5° |
| CAB | CAY | HAY | 107.2° | 109.5° |
| CAY | NAZ | NAO | 125.1° | 125.3° |
| NAZ | CAY | HAY | 109.4° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| HAC | CAC | HACA | 109.5° | 109.4° |
| HAC | CAC | HACB | 109.4° | 109.4° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| HNAD | NAD | HNAA | 109.4° | 119.9° |
| HAL | CAL | HALA | 109.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.1° |
| N1 | C6 | C5 | NAD | 179.2° | 180.0° |
| N1 | C6 | C5 | CAT | 179.6° | 180.0° |
| C6 | N1 | C2 | H2 | 179.9° | 179.9° |
| N1 | C6 | NAD | HNAD | 0.0° | 16.8° |
| N1 | C6 | NAD | HNAA | 120.0° | 163.2° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.8° | 0.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.1° |
| C2 | N1 | C6 | NAD | 180.0° | 180.0° |
| C2 | N3 | C4 | NAZ | 179.8° | 180.0° |
| C2 | N3 | C4 | C5 | 1.0° | 0.0° |
| N3 | C4 | NAZ | C5 | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| N3 | C4 | C5 | CAT | 179.0° | 180.0° |
| N3 | C4 | NAZ | CAY | 0.8° | 0.0° |
| N3 | C4 | NAZ | NAO | 178.8° | 180.0° |
| C4 | N3 | C2 | H2 | 179.3° | 180.0° |
| NAZ | C4 | C5 | C6 | 179.8° | 180.0° |
| NAZ | C4 | C5 | CAT | 0.4° | 0.0° |
| C4 | NAZ | CAY | CAC | 87.7° | 120.0° |
| C4 | NAZ | NAO | CAT | 0.3° | 0.0° |
| C4 | NAZ | CAY | CAB | 150.1° | 120.0° |
| C4 | NAZ | CAY | NAO | 179.6° | 180.0° |
| C4 | NAZ | CAY | HAY | 31.9° | 0.0° |
| C4 | C5 | C6 | CAT | 179.1° | 180.0° |
| C4 | C5 | C6 | NAD | 179.7° | 180.0° |
| C4 | C5 | CAT | NAO | 0.2° | 0.0° |
| C4 | C5 | CAT | CAR | 179.9° | 180.0° |
| C5 | C4 | NAZ | CAY | 179.9° | 180.0° |
| C5 | C4 | NAZ | NAO | 0.4° | 0.0° |
| C6 | C5 | CAT | NAO | 179.4° | 180.0° |
| C6 | C5 | CAT | CAR | 0.9° | 0.1° |
| C5 | C6 | NAD | HNAD | 179.2° | 163.3° |
| C5 | C6 | NAD | HNAA | 60.8° | 16.8° |
| CAT | C5 | C6 | NAD | 1.2° | 0.0° |
| C5 | CAT | CAR | CAF | 130.7° | 44.7° |
| C5 | CAT | NAO | CAR | 179.7° | 180.0° |
| C5 | CAT | CAR | CAK | 52.1° | 135.3° |
| C5 | CAT | NAO | NAZ | 0.0° | 0.0° |
| C6 | NAD | HNAD | HNAA | 120.0° | 180.0° |
| CAC | CAY | CAB | NAZ | 121.0° | 120.0° |
| CAC | CAY | CAB | HAY | 119.5° | 120.0° |
| CAC | CAY | NAZ | HAY | 119.6° | 120.0° |
| CAC | CAY | NAZ | NAO | 92.8° | 60.0° |
| CAC | CAY | CAB | HAB | 180.0° | 60.0° |
| CAC | CAY | CAB | HABA | 60.0° | 180.0° |
| CAC | CAY | CAB | HABB | 60.0° | 60.1° |
| CAY | CAC | HAC | HACA | 120.0° | 120.0° |
| CAY | CAC | HAC | HACB | 120.0° | 120.0° |
| CAY | CAC | HACA | HACB | 120.0° | 120.0° |
| CAH | CAF | CAR | HAF | 180.0° | 179.9° |
| CAF | CAH | CAU | HAH | 180.0° | 179.8° |
| CAH | CAF | CAR | CAK | 1.9° | 0.0° |
| CAH | CAF | CAR | CAT | 179.2° | 179.9° |
| CAF | CAH | CAU | CAJ | 180.0° | 179.8° |
| CAF | CAH | CAU | CAV | 0.5° | 0.1° |
| CAR | CAF | CAH | CAU | 1.0° | 0.1° |
| CAF | CAR | CAK | CAV | 1.3° | 0.0° |
| CAF | CAR | CAT | NAO | 48.9° | 135.3° |
| CAF | CAR | CAK | CAT | 177.3° | 180.0° |
| CAR | CAF | CAH | HAH | 179.0° | 179.9° |
| CAF | CAR | CAK | HAK | 178.7° | 180.0° |
| CAG | CAE | CAQ | CAJ | 0.5° | 0.1° |
| CAE | CAG | CAV | CAK | 179.1° | 180.0° |
| CAG | CAE | CAQ | HAE | 180.0° | 179.9° |
| CAG | CAE | CAQ | OAP | 179.3° | 179.8° |
| CAE | CAG | CAV | CAU | 0.0° | 0.0° |
| CAE | CAG | CAV | HAG | 180.0° | 180.0° |
| CAH | CAU | CAJ | CAQ | 179.7° | 180.0° |
| CAH | CAU | CAV | CAK | 1.0° | 0.1° |
| CAH | CAU | CAJ | CAV | 179.5° | 179.7° |
| CAH | CAU | CAV | CAG | 179.9° | 179.9° |
| CAU | CAH | CAF | HAF | 179.0° | 180.0° |
| CAH | CAU | CAJ | HAJ | 0.3° | 0.1° |
| CAJ | CAQ | OAP | CAL | 29.6° | 180.0° |
| CAJ | CAQ | CAE | OAP | 178.8° | 179.9° |
| CAQ | CAJ | CAU | HAJ | 180.0° | 180.0° |
| CAQ | CAJ | CAU | CAV | 0.8° | 0.3° |
| CAJ | CAQ | CAE | HAE | 179.5° | 180.0° |
| CAV | CAK | CAR | HAK | 180.0° | 180.0° |
| CAV | CAK | CAR | CAT | 178.6° | 180.0° |
| CAK | CAV | CAU | CAJ | 179.5° | 179.8° |
| CAK | CAV | CAU | CAG | 179.1° | 180.0° |
| CAK | CAV | CAG | HAG | 0.9° | 0.0° |
| CAA | CAL | OAP | HAL | 120.0° | 120.0° |
| CAA | CAL | OAP | HALA | 120.0° | 120.0° |
| CAA | CAL | OAP | CAQ | 173.0° | 180.0° |
| CAL | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAL | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAL | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAL | HAL | HALA | 119.6° | 120.0° |
| CAL | OAP | CAQ | CAE | 151.6° | 0.1° |
| OAP | CAL | CAA | HAA | 180.0° | 180.0° |
| OAP | CAL | CAA | HAAA | 60.0° | 60.0° |
| OAP | CAL | CAA | HAAB | 60.0° | 60.0° |
| OAP | CAL | HAL | HALA | 119.6° | 120.0° |
| NAO | CAT | CAR | CAK | 128.3° | 44.6° |
| CAT | NAO | NAZ | CAY | 179.9° | 180.0° |
| CAE | CAQ | CAJ | CAU | 0.9° | 0.1° |
| CAQ | CAE | CAG | CAV | 0.1° | 0.2° |
| CAQ | CAE | CAG | HAG | 179.9° | 179.8° |
| CAE | CAQ | CAJ | HAJ | 179.1° | 179.9° |
| OAP | CAQ | CAJ | CAU | 179.7° | 180.0° |
| OAP | CAQ | CAE | HAE | 0.7° | 0.1° |
| OAP | CAQ | CAJ | HAJ | 0.3° | 0.0° |
| CAQ | OAP | CAL | HAL | 53.0° | 60.0° |
| CAQ | OAP | CAL | HALA | 67.0° | 60.0° |
| CAR | CAK | CAV | CAU | 0.1° | 0.0° |
| CAR | CAK | CAV | CAG | 179.2° | 180.0° |
| CAK | CAR | CAF | HAF | 178.1° | 180.0° |
| CAR | CAT | NAO | NAZ | 179.7° | 180.0° |
| CAT | CAR | CAF | HAF | 0.7° | 0.0° |
| CAT | CAR | CAK | HAK | 1.4° | 0.0° |
| CAJ | CAU | CAV | CAG | 0.3° | 0.3° |
| CAJ | CAU | CAH | HAH | 0.0° | 0.4° |
| CAU | CAV | CAG | HAG | 180.0° | 180.0° |
| CAV | CAU | CAH | HAH | 179.6° | 180.0° |
| CAV | CAU | CAJ | HAJ | 179.2° | 179.8° |
| CAU | CAV | CAK | HAK | 179.9° | 180.0° |
| CAV | CAG | CAE | HAE | 180.0° | 180.0° |
| CAG | CAV | CAK | HAK | 0.8° | 0.0° |
| CAB | CAY | NAZ | HAY | 118.1° | 120.1° |
| CAB | CAY | NAZ | NAO | 29.5° | 60.0° |
| CAY | CAB | HAB | HABA | 120.0° | 120.0° |
| CAY | CAB | HAB | HABB | 120.0° | 120.1° |
| CAY | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAY | CAC | HAC | 180.0° | 180.0° |
| CAB | CAY | CAC | HACA | 60.0° | 60.0° |
| CAB | CAY | CAC | HACB | 60.0° | 60.0° |
| NAZ | CAY | CAB | HAB | 59.0° | 180.0° |
| NAZ | CAY | CAB | HABA | 179.0° | 60.0° |
| NAZ | CAY | CAB | HABB | 61.0° | 59.9° |
| NAZ | CAY | CAC | HAC | 57.7° | 60.0° |
| NAZ | CAY | CAC | HACA | 62.3° | 180.0° |
| NAZ | CAY | CAC | HACB | 177.7° | 60.0° |
| NAO | NAZ | CAY | HAY | 147.6° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAL | HAL | 60.0° | 60.0° |
| HAA | CAA | CAL | HALA | 60.0° | 60.0° |
| HAAA | CAA | CAL | HAL | 60.0° | 60.0° |
| HAAA | CAA | CAL | HALA | 180.0° | 180.0° |
| HAAB | CAA | CAL | HAL | 180.0° | 180.0° |
| HAAB | CAA | CAL | HALA | 60.0° | 60.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CAY | HAY | 60.5° | 60.0° |
| HABA | CAB | CAY | HAY | 59.5° | 60.0° |
| HABB | CAB | CAY | HAY | 179.5° | 179.9° |
| HAC | CAC | HACA | HACB | 120.0° | 119.9° |
| HAC | CAC | CAY | HAY | 61.9° | 60.0° |
| HACA | CAC | CAY | HAY | 178.1° | 60.0° |
| HACB | CAC | CAY | HAY | 58.1° | 180.0° |
| HAE | CAE | CAG | HAG | 0.1° | 0.0° |
| HAF | CAF | CAH | HAH | 1.0° | 0.1° |
