BK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| NAW | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | CAR | sing | 1.46Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.32Å | |
| CAA | CAX | sing | 1.53Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAX | CAB | sing | 1.53Å | 1.53Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | CAX | sing | 1.53Å | 1.53Å | |
| 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 | |
| CAI | CAE | doub | 1.36Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAJ | CAF | doub | 1.36Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | CAK | sing | 1.36Å | 1.38Å | Aromatic |
| CAH | CAQ | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAS | CAI | sing | 1.40Å | 1.38Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAT | CAJ | sing | 1.41Å | 1.38Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | CAS | doub | 1.41Å | 1.37Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAQ | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAT | doub | 1.40Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| NAW | NAO | sing | 1.40Å | 1.24Å | Aromatic |
| NAO | CAR | doub | 1.31Å | 1.33Å | Aromatic |
| CAR | CAQ | sing | 1.48Å | 1.39Å | Aromatic |
| CAS | CAT | sing | 1.42Å | 1.40Å | Aromatic |
| CAX | NAW | sing | 1.46Å | 1.50Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.8° | 121.1° |
| N1 | C2 | N3 | 122.2° | 122.7° |
| N1 | C2 | H2 | 118.9° | 118.7° |
| N1 | C6 | C5 | 119.5° | 118.3° |
| N1 | C6 | NAD | 118.6° | 120.8° |
| N3 | C2 | H2 | 118.9° | 118.6° |
| C2 | N3 | C4 | 120.6° | 120.7° |
| N3 | C4 | NAW | 133.7° | 134.5° |
| N3 | C4 | C5 | 119.4° | 118.6° |
| NAW | C4 | C5 | 106.8° | 106.9° |
| C4 | NAW | NAO | 111.4° | 109.4° |
| C4 | NAW | CAX | 125.5° | 125.3° |
| C4 | C5 | CAR | 103.7° | 106.4° |
| C4 | C5 | C6 | 118.5° | 118.6° |
| CAR | C5 | C6 | 137.8° | 135.0° |
| C5 | CAR | NAO | 107.4° | 107.4° |
| C5 | CAR | CAQ | 128.5° | 126.3° |
| C5 | C6 | NAD | 121.9° | 120.8° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAA | 109.5° | 120.0° |
| CAX | CAA | HAA | 109.5° | 109.5° |
| CAX | CAA | HAAA | 109.5° | 109.5° |
| CAX | CAA | HAAB | 109.5° | 109.4° |
| CAA | CAX | CAB | 110.9° | 109.4° |
| CAA | CAX | CAC | 108.5° | 109.5° |
| CAA | CAX | NAW | 108.9° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAX | CAB | HAB | 109.5° | 109.5° |
| CAX | CAB | HABA | 109.4° | 109.5° |
| CAX | CAB | HABB | 109.5° | 109.5° |
| CAB | CAX | CAC | 110.3° | 109.5° |
| CAB | CAX | NAW | 109.6° | 109.5° |
| HAB | CAB | HABA | 109.4° | 109.4° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| CAX | CAC | HAC | 109.5° | 109.5° |
| CAX | CAC | HACA | 109.4° | 109.5° |
| CAX | CAC | HACB | 109.5° | 109.5° |
| CAC | CAX | NAW | 108.6° | 109.5° |
| HAC | CAC | HACA | 109.5° | 109.4° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| HNAD | NAD | HNAA | 109.4° | 120.0° |
| CAI | CAE | CAF | 119.2° | 121.0° |
| CAI | CAE | HAE | 120.4° | 119.5° |
| CAE | CAI | CAS | 119.1° | 119.7° |
| CAE | CAI | HAI | 120.4° | 120.1° |
| CAF | CAE | HAE | 120.4° | 119.4° |
| CAE | CAF | CAJ | 121.6° | 120.9° |
| CAE | CAF | HAF | 119.2° | 119.5° |
| CAJ | CAF | HAF | 119.2° | 119.5° |
| CAF | CAJ | CAT | 119.3° | 119.7° |
| CAF | CAJ | HAJ | 120.3° | 120.2° |
| CAK | CAH | CAQ | 121.3° | 120.9° |
| CAK | CAH | HAH | 119.4° | 119.6° |
| CAH | CAK | CAS | 119.9° | 120.0° |
| CAH | CAK | HAK | 120.1° | 120.0° |
| CAQ | CAH | HAH | 119.3° | 119.5° |
| CAH | CAQ | CAL | 119.2° | 120.5° |
| CAH | CAQ | CAR | 117.3° | 119.8° |
| CAS | CAI | HAI | 120.4° | 120.1° |
| CAI | CAS | CAK | 118.6° | 121.1° |
| CAI | CAS | CAT | 121.7° | 119.3° |
| CAT | CAJ | HAJ | 120.3° | 120.2° |
| CAJ | CAT | CAL | 120.3° | 121.1° |
| CAJ | CAT | CAS | 119.0° | 119.3° |
| CAS | CAK | HAK | 120.0° | 120.0° |
| CAK | CAS | CAT | 119.6° | 119.6° |
| CAQ | CAL | CAT | 119.2° | 119.5° |
| CAQ | CAL | HAL | 120.4° | 120.2° |
| CAL | CAQ | CAR | 123.3° | 119.7° |
| CAT | CAL | HAL | 120.4° | 120.3° |
| CAL | CAT | CAS | 120.7° | 119.5° |
| NAW | NAO | CAR | 110.6° | 109.9° |
| NAO | NAW | CAX | 123.1° | 125.3° |
| NAO | CAR | CAQ | 124.1° | 126.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| C2 | N1 | C6 | NAD | 179.7° | 179.9° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | H2 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | CAR | 179.5° | 180.0° |
| N1 | C6 | C5 | NAD | 179.7° | 180.0° |
| N1 | C6 | NAD | HNAD | 0.0° | 16.7° |
| N1 | C6 | NAD | HNAA | 120.0° | 163.2° |
| C2 | N3 | C4 | NAW | 179.4° | 180.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| H2 | C2 | N3 | C4 | 179.9° | 180.0° |
| N3 | C4 | NAW | C5 | 179.1° | 180.0° |
| N3 | C4 | C5 | CAR | 179.4° | 180.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.0° |
| N3 | C4 | NAW | NAO | 179.7° | 180.0° |
| N3 | C4 | NAW | CAX | 1.6° | 0.0° |
| NAW | C4 | C5 | CAR | 0.1° | 0.1° |
| NAW | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | NAW | CAX | CAA | 176.7° | 60.0° |
| C4 | NAW | CAX | CAB | 61.8° | 60.0° |
| C4 | NAW | CAX | CAC | 58.7° | 180.0° |
| C4 | NAW | NAO | CAX | 178.7° | 179.9° |
| C4 | NAW | NAO | CAR | 0.8° | 0.0° |
| C4 | C5 | CAR | C6 | 179.8° | 179.9° |
| C4 | C5 | C6 | NAD | 179.4° | 179.9° |
| C5 | C4 | NAW | NAO | 0.6° | 0.0° |
| C4 | C5 | CAR | NAO | 0.3° | 0.0° |
| C4 | C5 | CAR | CAQ | 179.8° | 180.0° |
| C5 | C4 | NAW | CAX | 179.3° | 180.0° |
| CAR | C5 | C6 | NAD | 0.8° | 0.0° |
| C5 | CAR | CAQ | CAH | 131.2° | 44.7° |
| C5 | CAR | CAQ | CAL | 52.8° | 136.5° |
| C5 | CAR | NAO | NAW | 0.7° | 0.0° |
| C5 | CAR | NAO | CAQ | 179.9° | 180.0° |
| C5 | C6 | NAD | HNAD | 179.7° | 163.2° |
| C5 | C6 | NAD | HNAA | 60.3° | 16.8° |
| C6 | C5 | CAR | NAO | 179.9° | 180.0° |
| C6 | C5 | CAR | CAQ | 0.0° | 0.1° |
| C6 | NAD | HNAD | HNAA | 120.0° | 180.0° |
| CAX | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAX | CAA | HAA | HAAB | 120.0° | 119.9° |
| CAX | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAX | CAB | CAC | 120.2° | 120.0° |
| CAA | CAX | CAB | NAW | 120.2° | 120.0° |
| CAA | CAX | CAB | HAB | 180.0° | 60.1° |
| CAA | CAX | CAB | HABA | 60.0° | 180.0° |
| CAA | CAX | CAB | HABB | 60.0° | 60.0° |
| CAA | CAX | CAC | NAW | 118.3° | 120.0° |
| CAA | CAX | CAC | HAC | 180.0° | 60.1° |
| CAA | CAX | CAC | HACA | 60.0° | 180.0° |
| CAA | CAX | CAC | HACB | 60.0° | 60.0° |
| CAA | CAX | NAW | NAO | 1.8° | 120.1° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAX | CAB | 180.0° | 60.1° |
| HAA | CAA | CAX | CAC | 58.7° | 59.9° |
| HAA | CAA | CAX | NAW | 59.4° | 180.0° |
| HAAA | CAA | CAX | CAB | 60.0° | 60.0° |
| HAAA | CAA | CAX | CAC | 178.7° | 180.0° |
| HAAA | CAA | CAX | NAW | 60.6° | 60.0° |
| HAAB | CAA | CAX | CAB | 60.0° | 180.0° |
| HAAB | CAA | CAX | CAC | 61.3° | 60.0° |
| HAAB | CAA | CAX | NAW | 179.4° | 60.0° |
| CAX | CAB | HAB | HABA | 120.0° | 120.0° |
| CAX | CAB | HAB | HABB | 120.0° | 120.1° |
| CAX | CAB | HABA | HABB | 120.0° | 120.1° |
| CAB | CAX | CAC | NAW | 120.1° | 120.0° |
| CAB | CAX | CAC | HAC | 58.4° | 179.9° |
| CAB | CAX | CAC | HACA | 178.4° | 60.0° |
| CAB | CAX | CAC | HACB | 61.7° | 60.0° |
| CAB | CAX | NAW | NAO | 119.6° | 120.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CAX | CAC | 59.8° | 60.0° |
| HAB | CAB | CAX | NAW | 59.8° | 180.0° |
| HABA | CAB | CAX | CAC | 60.2° | 60.0° |
| HABA | CAB | CAX | NAW | 179.8° | 60.0° |
| HABB | CAB | CAX | CAC | 179.8° | 180.0° |
| HABB | CAB | CAX | NAW | 60.3° | 60.0° |
| CAX | CAC | HAC | HACA | 120.0° | 120.0° |
| CAX | CAC | HAC | HACB | 120.0° | 120.1° |
| CAX | CAC | HACA | HACB | 120.0° | 120.1° |
| CAC | CAX | NAW | NAO | 119.8° | 0.0° |
| HAC | CAC | HACA | HACB | 120.0° | 119.9° |
| HAC | CAC | CAX | NAW | 61.7° | 60.0° |
| HACA | CAC | CAX | NAW | 58.3° | 60.0° |
| HACB | CAC | CAX | NAW | 178.2° | 180.0° |
| CAI | CAE | CAF | HAE | 180.0° | 179.7° |
| CAI | CAE | CAF | CAJ | 0.5° | 0.4° |
| CAI | CAE | CAF | HAF | 179.5° | 179.8° |
| CAE | CAI | CAS | HAI | 180.0° | 180.0° |
| CAE | CAI | CAS | CAK | 179.7° | 180.0° |
| CAE | CAI | CAS | CAT | 0.4° | 0.6° |
| CAE | CAF | CAJ | HAF | 180.0° | 179.9° |
| CAF | CAE | CAI | CAS | 0.3° | 0.0° |
| CAF | CAE | CAI | HAI | 179.7° | 179.9° |
| CAE | CAF | CAJ | CAT | 0.8° | 0.1° |
| CAE | CAF | CAJ | HAJ | 179.2° | 179.9° |
| HAE | CAE | CAF | CAJ | 179.5° | 180.0° |
| HAE | CAE | CAF | HAF | 0.5° | 0.1° |
| HAE | CAE | CAI | CAS | 179.7° | 179.7° |
| HAE | CAE | CAI | HAI | 0.3° | 0.3° |
| CAF | CAJ | CAT | HAJ | 180.0° | 180.0° |
| CAF | CAJ | CAT | CAL | 179.9° | 179.8° |
| CAF | CAJ | CAT | CAS | 0.9° | 0.5° |
| HAF | CAF | CAJ | CAT | 179.2° | 179.9° |
| HAF | CAF | CAJ | HAJ | 0.8° | 0.1° |
| CAK | CAH | CAQ | HAH | 180.0° | 179.0° |
| CAH | CAK | CAS | CAI | 179.7° | 180.0° |
| CAH | CAK | CAS | HAK | 180.0° | 179.9° |
| CAK | CAH | CAQ | CAL | 2.1° | 1.2° |
| CAK | CAH | CAQ | CAR | 178.3° | 180.0° |
| CAH | CAK | CAS | CAT | 0.4° | 0.6° |
| CAQ | CAH | CAK | CAS | 0.9° | 1.2° |
| CAQ | CAH | CAK | HAK | 179.1° | 178.9° |
| CAH | CAQ | CAL | CAR | 175.9° | 178.8° |
| CAH | CAQ | CAL | CAT | 2.1° | 0.6° |
| CAH | CAQ | CAL | HAL | 177.9° | 179.4° |
| CAH | CAQ | CAR | NAO | 48.7° | 135.4° |
| HAH | CAH | CAK | CAS | 179.1° | 179.9° |
| HAH | CAH | CAK | HAK | 0.9° | 0.0° |
| HAH | CAH | CAQ | CAL | 177.9° | 179.9° |
| HAH | CAH | CAQ | CAR | 1.7° | 1.1° |
| CAI | CAS | CAT | CAJ | 0.7° | 0.9° |
| CAI | CAS | CAK | CAT | 179.9° | 179.4° |
| CAI | CAS | CAK | HAK | 0.3° | 0.1° |
| CAI | CAS | CAT | CAL | 179.7° | 179.5° |
| HAI | CAI | CAS | CAK | 0.3° | 0.1° |
| HAI | CAI | CAS | CAT | 179.6° | 179.5° |
| CAJ | CAT | CAS | CAK | 179.4° | 179.7° |
| CAJ | CAT | CAL | CAQ | 178.2° | 179.7° |
| CAJ | CAT | CAL | CAS | 179.0° | 179.7° |
| CAJ | CAT | CAL | HAL | 1.8° | 0.3° |
| HAJ | CAJ | CAT | CAL | 0.1° | 0.2° |
| HAJ | CAJ | CAT | CAS | 179.1° | 179.5° |
| CAK | CAS | CAT | CAL | 0.4° | 0.1° |
| HAK | CAK | CAS | CAT | 179.6° | 179.5° |
| CAQ | CAL | CAT | HAL | 180.0° | 180.0° |
| CAL | CAQ | CAR | NAO | 127.3° | 43.5° |
| CAQ | CAL | CAT | CAS | 0.8° | 0.0° |
| CAT | CAL | CAQ | CAR | 178.0° | 179.4° |
| HAL | CAL | CAQ | CAR | 2.0° | 0.6° |
| HAL | CAL | CAT | CAS | 179.2° | 180.0° |
| NAW | NAO | CAR | CAQ | 179.4° | 180.0° |
| CAR | NAO | NAW | CAX | 179.5° | 180.0° |
