BK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| NAX | C4 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| CAR | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.33Å | |
| CAW | CAA | 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 | |
| CAB | CAW | 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 | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAA | sing | 0.97Å | 1.00Å | |
| CAE | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAH | sing | 1.36Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAJ | CAE | sing | 1.36Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | CAF | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAI | doub | 1.36Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAQ | CAG | doub | 1.36Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAS | CAH | doub | 1.41Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAS | CAI | sing | 1.40Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAT | doub | 1.41Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAR | CAL | sing | 1.51Å | 1.54Å | |
| CAL | CAQ | sing | 1.51Å | 1.54Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| NAX | NAO | sing | 1.40Å | 1.23Å | Aromatic |
| NAO | CAR | doub | 1.30Å | 1.34Å | Aromatic |
| CAQ | CAT | sing | 1.41Å | 1.40Å | Aromatic |
| CAT | CAS | sing | 1.42Å | 1.40Å | Aromatic |
| CAW | NAX | sing | 1.47Å | 1.47Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.0° | 121.2° |
| N1 | C2 | N3 | 121.8° | 122.6° |
| N1 | C2 | H2 | 119.1° | 118.7° |
| N1 | C6 | C5 | 118.6° | 118.4° |
| N1 | C6 | NAC | 118.6° | 120.7° |
| N3 | C2 | H2 | 119.1° | 118.7° |
| C2 | N3 | C4 | 120.1° | 120.7° |
| N3 | C4 | NAX | 133.0° | 134.6° |
| N3 | C4 | C5 | 120.2° | 118.9° |
| NAX | C4 | C5 | 106.8° | 106.5° |
| C4 | NAX | NAO | 112.0° | 108.2° |
| C4 | NAX | CAW | 123.1° | 125.9° |
| C4 | C5 | CAR | 104.2° | 107.1° |
| C4 | C5 | C6 | 118.2° | 118.3° |
| CAR | C5 | C6 | 137.6° | 134.7° |
| C5 | CAR | CAL | 129.8° | 125.8° |
| C5 | CAR | NAO | 106.8° | 108.4° |
| C5 | C6 | NAC | 122.8° | 120.9° |
| C6 | NAC | HNAC | 109.5° | 119.9° |
| C6 | NAC | HNAA | 109.4° | 120.0° |
| CAW | CAA | HAA | 109.5° | 109.4° |
| CAW | CAA | HAAA | 109.5° | 109.4° |
| CAW | CAA | HAAB | 109.4° | 109.5° |
| CAA | CAW | CAB | 111.1° | 109.5° |
| CAA | CAW | NAX | 111.5° | 109.4° |
| CAA | CAW | HAW | 106.8° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAW | CAB | HAB | 109.5° | 109.4° |
| CAW | CAB | HABA | 109.5° | 109.4° |
| CAW | CAB | HABB | 109.4° | 109.5° |
| CAB | CAW | NAX | 108.9° | 109.5° |
| CAB | CAW | HAW | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.4° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.6° |
| HNAC | NAC | HNAA | 109.5° | 120.1° |
| CAE | CAD | CAH | 119.7° | 121.0° |
| CAE | CAD | HAD | 120.2° | 119.5° |
| CAD | CAE | CAJ | 120.3° | 121.0° |
| CAD | CAE | HAE | 119.8° | 119.5° |
| CAH | CAD | HAD | 120.1° | 119.5° |
| CAD | CAH | CAS | 120.1° | 119.6° |
| CAD | CAH | HAH | 119.9° | 120.1° |
| CAJ | CAE | HAE | 119.9° | 119.5° |
| CAE | CAJ | CAT | 120.4° | 119.7° |
| CAE | CAJ | HAJ | 119.8° | 120.2° |
| CAG | CAF | CAI | 120.4° | 121.0° |
| CAG | CAF | HAF | 119.8° | 119.5° |
| CAF | CAG | CAQ | 121.2° | 121.0° |
| CAF | CAG | HAG | 119.4° | 119.5° |
| CAI | CAF | HAF | 119.8° | 119.5° |
| CAF | CAI | CAS | 119.3° | 119.6° |
| CAF | CAI | HAI | 120.3° | 120.1° |
| CAQ | CAG | HAG | 119.4° | 119.5° |
| CAG | CAQ | CAL | 120.1° | 120.2° |
| CAG | CAQ | CAT | 117.9° | 119.6° |
| CAS | CAH | HAH | 119.9° | 120.2° |
| CAH | CAS | CAI | 119.3° | 121.3° |
| CAH | CAS | CAT | 120.4° | 119.3° |
| CAS | CAI | HAI | 120.3° | 120.2° |
| CAI | CAS | CAT | 120.2° | 119.4° |
| CAT | CAJ | HAJ | 119.8° | 120.1° |
| CAJ | CAT | CAQ | 119.9° | 121.3° |
| CAJ | CAT | CAS | 119.1° | 119.4° |
| CAR | CAL | CAQ | 116.7° | 109.5° |
| CAR | CAL | HAL | 107.1° | 109.5° |
| CAR | CAL | HALA | 107.1° | 109.5° |
| CAL | CAR | NAO | 123.3° | 125.8° |
| CAQ | CAL | HAL | 107.1° | 109.4° |
| CAQ | CAL | HALA | 107.1° | 109.4° |
| CAL | CAQ | CAT | 122.0° | 120.2° |
| HAL | CAL | HALA | 111.7° | 109.5° |
| NAX | NAO | CAR | 110.2° | 109.7° |
| NAO | NAX | CAW | 124.9° | 125.9° |
| CAQ | CAT | CAS | 121.0° | 119.3° |
| NAX | CAW | HAW | 109.1° | 109.5° |
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 | 0.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| C2 | N1 | C6 | NAC | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H2 | 179.7° | 179.9° |
| N1 | C6 | C5 | C4 | 0.3° | 0.1° |
| N1 | C6 | C5 | CAR | 179.1° | 180.0° |
| N1 | C6 | C5 | NAC | 179.8° | 179.9° |
| N1 | C6 | NAC | HNAC | 0.0° | 174.1° |
| N1 | C6 | NAC | HNAA | 120.0° | 6.0° |
| C2 | N3 | C4 | NAX | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| H2 | C2 | N3 | C4 | 179.6° | 180.0° |
| N3 | C4 | NAX | C5 | 179.8° | 180.0° |
| N3 | C4 | C5 | CAR | 179.3° | 179.9° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | NAX | NAO | 179.6° | 180.0° |
| N3 | C4 | NAX | CAW | 0.7° | 0.0° |
| NAX | C4 | C5 | CAR | 0.5° | 0.1° |
| NAX | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | NAX | CAW | CAA | 149.1° | 120.0° |
| C4 | NAX | CAW | CAB | 88.0° | 120.0° |
| C4 | NAX | NAO | CAW | 179.7° | 180.0° |
| C4 | NAX | NAO | CAR | 0.2° | 0.0° |
| C4 | NAX | CAW | HAW | 31.4° | 0.0° |
| C4 | C5 | CAR | C6 | 178.8° | 179.9° |
| C4 | C5 | C6 | NAC | 179.8° | 180.0° |
| C4 | C5 | CAR | CAL | 179.1° | 180.0° |
| C5 | C4 | NAX | NAO | 0.2° | 0.0° |
| C4 | C5 | CAR | NAO | 0.6° | 0.0° |
| C5 | C4 | NAX | CAW | 179.5° | 180.0° |
| CAR | C5 | C6 | NAC | 1.1° | 0.1° |
| C5 | CAR | CAL | NAO | 178.2° | 180.0° |
| C5 | CAR | CAL | CAQ | 72.1° | 95.0° |
| C5 | CAR | CAL | HAL | 167.9° | 25.0° |
| C5 | CAR | CAL | HALA | 47.8° | 145.0° |
| C5 | CAR | NAO | NAX | 0.5° | 0.0° |
| C5 | C6 | NAC | HNAC | 179.8° | 6.0° |
| C5 | C6 | NAC | HNAA | 60.2° | 173.9° |
| C6 | C5 | CAR | CAL | 2.1° | 0.1° |
| C6 | C5 | CAR | NAO | 179.5° | 179.9° |
| C6 | NAC | HNAC | HNAA | 120.0° | 179.9° |
| CAW | CAA | HAA | HAAA | 120.0° | 119.9° |
| CAW | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAW | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAW | CAB | NAX | 123.1° | 120.0° |
| CAA | CAW | CAB | HAW | 117.7° | 120.0° |
| CAA | CAW | CAB | HAB | 180.0° | 60.0° |
| CAA | CAW | CAB | HABA | 60.0° | 59.9° |
| CAA | CAW | CAB | HABB | 60.0° | 180.0° |
| CAA | CAW | NAX | NAO | 31.2° | 60.0° |
| CAA | CAW | NAX | HAW | 117.7° | 120.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
| HAA | CAA | CAW | CAB | 180.0° | 60.0° |
| HAA | CAA | CAW | NAX | 58.4° | 180.0° |
| HAA | CAA | CAW | HAW | 60.7° | 60.0° |
| HAAA | CAA | CAW | CAB | 60.0° | 180.0° |
| HAAA | CAA | CAW | NAX | 178.4° | 60.0° |
| HAAA | CAA | CAW | HAW | 59.3° | 60.0° |
| HAAB | CAA | CAW | CAB | 60.0° | 60.0° |
| HAAB | CAA | CAW | NAX | 61.6° | 60.0° |
| HAAB | CAA | CAW | HAW | 179.3° | 179.9° |
| CAW | CAB | HAB | HABA | 120.0° | 119.9° |
| CAW | CAB | HAB | HABB | 120.0° | 120.0° |
| CAW | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAW | NAX | NAO | 91.7° | 60.0° |
| CAB | CAW | NAX | HAW | 119.4° | 120.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.1° |
| HAB | CAB | CAW | NAX | 56.9° | 180.0° |
| HAB | CAB | CAW | HAW | 62.3° | 60.0° |
| HABA | CAB | CAW | NAX | 63.1° | 60.0° |
| HABA | CAB | CAW | HAW | 177.7° | 180.0° |
| HABB | CAB | CAW | NAX | 176.9° | 60.0° |
| HABB | CAB | CAW | HAW | 57.7° | 60.0° |
| CAE | CAD | CAH | HAD | 180.0° | 179.7° |
| CAD | CAE | CAJ | HAE | 180.0° | 179.9° |
| CAE | CAD | CAH | CAS | 0.1° | 0.3° |
| CAE | CAD | CAH | HAH | 179.9° | 179.7° |
| CAD | CAE | CAJ | CAT | 0.3° | 0.0° |
| CAD | CAE | CAJ | HAJ | 179.7° | 180.0° |
| CAH | CAD | CAE | CAJ | 0.2° | 0.1° |
| CAH | CAD | CAE | HAE | 179.8° | 180.0° |
| CAD | CAH | CAS | HAH | 180.0° | 180.0° |
| CAD | CAH | CAS | CAI | 179.9° | 180.0° |
| CAD | CAH | CAS | CAT | 0.0° | 0.5° |
| HAD | CAD | CAE | CAJ | 179.8° | 179.8° |
| HAD | CAD | CAE | HAE | 0.2° | 0.3° |
| HAD | CAD | CAH | CAS | 179.9° | 180.0° |
| HAD | CAD | CAH | HAH | 0.1° | 0.0° |
| CAE | CAJ | CAT | HAJ | 180.0° | 180.0° |
| CAE | CAJ | CAT | CAQ | 180.0° | 179.9° |
| CAE | CAJ | CAT | CAS | 0.2° | 0.2° |
| HAE | CAE | CAJ | CAT | 179.7° | 179.9° |
| HAE | CAE | CAJ | HAJ | 0.3° | 0.0° |
| CAG | CAF | CAI | HAF | 180.0° | 179.2° |
| CAF | CAG | CAQ | HAG | 180.0° | 179.1° |
| CAG | CAF | CAI | CAS | 0.4° | 0.9° |
| CAG | CAF | CAI | HAI | 179.6° | 179.2° |
| CAF | CAG | CAQ | CAL | 179.6° | 179.4° |
| CAF | CAG | CAQ | CAT | 0.3° | 0.6° |
| CAI | CAF | CAG | CAQ | 0.4° | 0.9° |
| CAI | CAF | CAG | HAG | 179.6° | 180.0° |
| CAF | CAI | CAS | CAH | 179.7° | 180.0° |
| CAF | CAI | CAS | HAI | 180.0° | 179.9° |
| CAF | CAI | CAS | CAT | 0.2° | 0.5° |
| HAF | CAF | CAG | CAQ | 179.6° | 179.9° |
| HAF | CAF | CAG | HAG | 0.4° | 0.8° |
| HAF | CAF | CAI | CAS | 179.7° | 180.0° |
| HAF | CAF | CAI | HAI | 0.3° | 0.0° |
| CAG | CAQ | CAT | CAJ | 179.9° | 179.9° |
| CAG | CAQ | CAL | CAR | 9.7° | 96.1° |
| CAG | CAQ | CAL | CAT | 179.3° | 180.0° |
| CAG | CAQ | CAL | HAL | 129.7° | 24.0° |
| CAG | CAQ | CAL | HALA | 110.3° | 143.9° |
| CAG | CAQ | CAT | CAS | 0.1° | 0.2° |
| HAG | CAG | CAQ | CAL | 0.4° | 0.3° |
| HAG | CAG | CAQ | CAT | 179.7° | 179.7° |
| CAH | CAS | CAI | CAT | 179.9° | 179.5° |
| CAH | CAS | CAI | HAI | 0.3° | 0.1° |
| CAH | CAS | CAT | CAJ | 0.0° | 0.5° |
| CAH | CAS | CAT | CAQ | 179.8° | 179.7° |
| HAH | CAH | CAS | CAI | 0.1° | 0.0° |
| HAH | CAH | CAS | CAT | 180.0° | 179.5° |
| CAI | CAS | CAT | CAJ | 179.8° | 179.9° |
| CAI | CAS | CAT | CAQ | 0.0° | 0.2° |
| HAI | CAI | CAS | CAT | 179.8° | 179.5° |
| CAJ | CAT | CAQ | CAL | 0.8° | 0.1° |
| CAJ | CAT | CAQ | CAS | 179.8° | 179.8° |
| HAJ | CAJ | CAT | CAQ | 0.0° | 0.1° |
| HAJ | CAJ | CAT | CAS | 179.8° | 179.8° |
| CAR | CAL | CAQ | HAL | 120.0° | 120.0° |
| CAR | CAL | CAQ | HALA | 120.0° | 120.0° |
| CAR | CAL | HAL | HALA | 117.0° | 120.1° |
| CAL | CAR | NAO | NAX | 179.1° | 180.0° |
| CAR | CAL | CAQ | CAT | 171.0° | 84.0° |
| CAQ | CAL | HAL | HALA | 117.0° | 120.0° |
| CAQ | CAL | CAR | NAO | 109.6° | 85.0° |
| CAL | CAQ | CAT | CAS | 179.4° | 179.8° |
| HAL | CAL | CAR | NAO | 10.4° | 155.0° |
| HAL | CAL | CAQ | CAT | 51.0° | 156.0° |
| HALA | CAL | CAR | NAO | 130.4° | 35.0° |
| HALA | CAL | CAQ | CAT | 69.0° | 36.0° |
| NAO | NAX | CAW | HAW | 148.9° | 180.0° |
| CAR | NAO | NAX | CAW | 180.0° | 180.0° |
