BK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | CAS | sing | 1.46Å | 1.39Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.33Å | |
| CAA | OAO | sing | 1.43Å | 1.46Å | |
| 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 | 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 | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAI | doub | 1.36Å | 1.40Å | Aromatic |
| CAG | CAQ | sing | 1.41Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAF | doub | 1.36Å | 1.38Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAT | sing | 1.41Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAP | doub | 1.37Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | CAU | sing | 1.40Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| NAN | CAS | doub | 1.31Å | 1.34Å | Aromatic |
| CAP | CAF | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | OAO | sing | 1.36Å | 1.36Å | |
| CAQ | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAS | CAQ | sing | 1.48Å | 1.39Å | |
| CAT | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAT | CAU | doub | 1.42Å | 1.40Å | Aromatic |
| CAU | CAH | sing | 1.41Å | 1.38Å | Aromatic |
| CAX | CAB | sing | 1.53Å | 1.53Å | |
| CAX | NAY | sing | 1.46Å | 1.49Å | |
| CAX | HAX | sing | 1.09Å | 1.10Å | |
| NAY | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| NAY | NAN | sing | 1.40Å | 1.24Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 123.6° | 121.1° |
| N1 | C6 | C5 | 118.5° | 118.4° |
| N1 | C6 | NAD | 118.5° | 120.9° |
| N1 | C2 | H2 | 120.7° | 118.7° |
| N1 | C2 | N3 | 118.6° | 122.7° |
| H2 | C2 | N3 | 120.7° | 118.6° |
| C2 | N3 | C4 | 121.2° | 120.7° |
| N3 | C4 | C5 | 121.0° | 118.6° |
| N3 | C4 | NAY | 132.7° | 134.5° |
| C4 | C5 | C6 | 117.1° | 118.5° |
| C4 | C5 | CAS | 104.4° | 106.4° |
| C5 | C4 | NAY | 106.3° | 106.9° |
| C6 | C5 | CAS | 138.5° | 135.0° |
| C5 | C6 | NAD | 123.0° | 120.8° |
| C5 | CAS | NAN | 107.4° | 107.4° |
| C5 | CAS | CAQ | 124.9° | 126.3° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAA | 109.4° | 120.0° |
| OAO | CAA | HAA | 109.5° | 109.5° |
| OAO | CAA | HAAA | 109.5° | 109.4° |
| OAO | CAA | HAAB | 109.4° | 109.5° |
| CAA | OAO | CAP | 113.2° | 117.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| 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° |
| HAB | CAB | CAX | 109.5° | 109.4° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | CAX | 109.5° | 109.5° |
| HABB | CAB | CAX | 109.5° | 109.5° |
| CAX | CAC | HAC | 109.5° | 109.4° |
| CAX | CAC | HACA | 109.5° | 109.5° |
| CAX | CAC | HACB | 109.5° | 109.5° |
| CAC | CAX | CAB | 110.1° | 109.5° |
| CAC | CAX | NAY | 109.1° | 109.4° |
| CAC | CAX | HAX | 110.5° | 109.4° |
| HAC | CAC | HACA | 109.5° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.4° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| HNAD | NAD | HNAA | 109.5° | 120.0° |
| HAF | CAF | CAH | 120.0° | 119.5° |
| HAF | CAF | CAP | 120.0° | 119.6° |
| CAI | CAG | CAQ | 120.7° | 120.9° |
| CAI | CAG | HAG | 119.6° | 119.6° |
| CAG | CAI | CAT | 120.2° | 120.0° |
| CAG | CAI | HAI | 119.9° | 120.0° |
| CAQ | CAG | HAG | 119.6° | 119.5° |
| CAG | CAQ | CAK | 119.1° | 120.5° |
| CAG | CAQ | CAS | 119.0° | 119.7° |
| CAF | CAH | HAH | 119.5° | 120.1° |
| CAH | CAF | CAP | 120.0° | 120.9° |
| CAF | CAH | CAU | 121.0° | 119.7° |
| HAH | CAH | CAU | 119.5° | 120.2° |
| CAT | CAI | HAI | 119.9° | 120.0° |
| CAI | CAT | CAJ | 120.6° | 121.0° |
| CAI | CAT | CAU | 119.1° | 119.7° |
| CAP | CAJ | HAJ | 120.2° | 120.2° |
| CAJ | CAP | CAF | 120.0° | 120.9° |
| CAJ | CAP | OAO | 121.5° | 119.5° |
| CAP | CAJ | CAT | 119.6° | 119.7° |
| HAJ | CAJ | CAT | 120.2° | 120.1° |
| CAU | CAK | HAK | 119.9° | 120.3° |
| CAU | CAK | CAQ | 120.1° | 119.5° |
| CAK | CAU | CAT | 120.7° | 119.5° |
| CAK | CAU | CAH | 120.2° | 121.0° |
| HAK | CAK | CAQ | 119.9° | 120.2° |
| NAN | CAS | CAQ | 127.7° | 126.3° |
| CAS | NAN | NAY | 109.9° | 109.9° |
| CAF | CAP | OAO | 118.5° | 119.6° |
| CAK | CAQ | CAS | 121.9° | 119.7° |
| CAJ | CAT | CAU | 120.2° | 119.3° |
| CAT | CAU | CAH | 119.1° | 119.5° |
| CAB | CAX | NAY | 112.8° | 109.5° |
| CAB | CAX | HAX | 106.6° | 109.5° |
| NAY | CAX | HAX | 107.7° | 109.5° |
| CAX | NAY | C4 | 122.5° | 125.2° |
| CAX | NAY | NAN | 125.5° | 125.3° |
| C4 | NAY | NAN | 111.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | H2 | 179.2° | 180.0° |
| C6 | N1 | C2 | N3 | 0.8° | 0.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.0° |
| N1 | C6 | C5 | NAD | 179.6° | 179.9° |
| N1 | C6 | C5 | CAS | 179.3° | 180.0° |
| N1 | C6 | NAD | HNAD | 0.0° | 16.7° |
| N1 | C6 | NAD | HNAA | 120.0° | 163.3° |
| N1 | C2 | H2 | N3 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.8° | 0.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.1° |
| C2 | N1 | C6 | NAD | 179.6° | 180.0° |
| H2 | C2 | N3 | C4 | 179.2° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | NAY | 179.2° | 180.0° |
| N3 | C4 | C5 | NAY | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 0.9° | 0.0° |
| N3 | C4 | C5 | CAS | 179.2° | 180.0° |
| N3 | C4 | NAY | CAX | 0.7° | 0.0° |
| N3 | C4 | NAY | NAN | 180.0° | 180.0° |
| C4 | C5 | C6 | CAS | 179.9° | 179.9° |
| C4 | C5 | C6 | NAD | 179.6° | 180.0° |
| C4 | C5 | CAS | NAN | 0.9° | 0.0° |
| C4 | C5 | CAS | CAQ | 179.5° | 180.0° |
| C5 | C4 | NAY | CAX | 179.9° | 180.0° |
| C5 | C4 | NAY | NAN | 0.7° | 0.0° |
| C5 | C6 | NAD | HNAD | 179.6° | 163.3° |
| C5 | C6 | NAD | HNAA | 59.6° | 16.8° |
| C6 | C5 | CAS | NAN | 179.0° | 180.0° |
| C6 | C5 | CAS | CAQ | 0.4° | 0.1° |
| C6 | C5 | C4 | NAY | 179.8° | 180.0° |
| CAS | C5 | C6 | NAD | 0.3° | 0.1° |
| C5 | CAS | CAQ | CAG | 130.3° | 44.6° |
| C5 | CAS | NAN | CAQ | 178.6° | 180.0° |
| C5 | CAS | CAQ | CAK | 51.2° | 135.3° |
| CAS | C5 | C4 | NAY | 0.1° | 0.0° |
| C5 | CAS | NAN | NAY | 1.4° | 0.0° |
| C6 | NAD | HNAD | HNAA | 120.0° | 179.9° |
| OAO | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAO | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAO | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | OAO | CAP | CAJ | 14.2° | 180.0° |
| CAA | OAO | CAP | CAF | 166.6° | 0.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | OAO | CAP | 180.0° | 60.0° |
| HAAA | CAA | OAO | CAP | 60.0° | 60.0° |
| HAAB | CAA | OAO | CAP | 60.0° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | HABA | CAX | 120.0° | 120.0° |
| HAB | CAB | HABB | CAX | 120.0° | 120.0° |
| HAB | CAB | CAX | CAC | 180.0° | 180.0° |
| HAB | CAB | CAX | NAY | 57.9° | 60.0° |
| HAB | CAB | CAX | HAX | 60.1° | 60.1° |
| HABA | CAB | HABB | CAX | 120.0° | 120.0° |
| HABA | CAB | CAX | CAC | 60.0° | 60.0° |
| HABA | CAB | CAX | NAY | 177.9° | 59.9° |
| HABA | CAB | CAX | HAX | 59.9° | 179.9° |
| HABB | CAB | CAX | CAC | 60.0° | 60.0° |
| HABB | CAB | CAX | NAY | 62.1° | 180.0° |
| HABB | CAB | CAX | HAX | 179.9° | 59.9° |
| CAX | CAC | HAC | HACA | 120.0° | 120.0° |
| CAX | CAC | HAC | HACB | 120.0° | 119.9° |
| CAX | CAC | HACA | HACB | 120.0° | 120.0° |
| CAC | CAX | CAB | NAY | 122.1° | 120.0° |
| CAC | CAX | CAB | HAX | 119.9° | 119.9° |
| CAC | CAX | NAY | HAX | 120.0° | 119.9° |
| CAC | CAX | NAY | C4 | 87.1° | 120.0° |
| CAC | CAX | NAY | NAN | 92.1° | 60.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
| HAC | CAC | CAX | CAB | 180.0° | 60.0° |
| HAC | CAC | CAX | NAY | 55.7° | 60.0° |
| HAC | CAC | CAX | HAX | 62.5° | 180.0° |
| HACA | CAC | CAX | CAB | 60.0° | 180.0° |
| HACA | CAC | CAX | NAY | 64.3° | 60.0° |
| HACA | CAC | CAX | HAX | 177.5° | 60.0° |
| HACB | CAC | CAX | CAB | 60.0° | 59.9° |
| HACB | CAC | CAX | NAY | 175.7° | 180.0° |
| HACB | CAC | CAX | HAX | 57.5° | 60.0° |
| HAF | CAF | CAH | CAP | 180.0° | 179.8° |
| HAF | CAF | CAH | HAH | 1.2° | 0.0° |
| HAF | CAF | CAP | CAJ | 179.8° | 180.0° |
| HAF | CAF | CAP | OAO | 0.6° | 0.0° |
| HAF | CAF | CAH | CAU | 178.9° | 180.0° |
| CAI | CAG | CAQ | HAG | 180.0° | 179.8° |
| CAG | CAI | CAT | HAI | 180.0° | 179.8° |
| CAI | CAG | CAQ | CAK | 0.9° | 0.2° |
| CAI | CAG | CAQ | CAS | 179.5° | 179.9° |
| CAG | CAI | CAT | CAJ | 179.7° | 179.9° |
| CAG | CAI | CAT | CAU | 0.2° | 0.2° |
| CAQ | CAG | CAI | CAT | 0.4° | 0.2° |
| CAQ | CAG | CAI | HAI | 179.6° | 180.0° |
| CAG | CAQ | CAK | CAU | 0.8° | 0.1° |
| CAG | CAQ | CAK | HAK | 179.1° | 179.9° |
| CAG | CAQ | CAS | NAN | 48.1° | 135.4° |
| CAG | CAQ | CAK | CAS | 178.5° | 179.9° |
| HAG | CAG | CAI | CAT | 179.6° | 180.0° |
| HAG | CAG | CAI | HAI | 0.4° | 0.3° |
| HAG | CAG | CAQ | CAK | 179.1° | 179.9° |
| HAG | CAG | CAQ | CAS | 0.5° | 0.2° |
| CAF | CAH | HAH | CAU | 180.0° | 180.0° |
| CAH | CAF | CAP | CAJ | 0.1° | 0.1° |
| CAF | CAH | CAU | CAK | 178.7° | 180.0° |
| CAH | CAF | CAP | OAO | 179.4° | 179.8° |
| CAF | CAH | CAU | CAT | 1.5° | 0.1° |
| HAH | CAH | CAU | CAK | 1.3° | 0.1° |
| HAH | CAH | CAF | CAP | 178.8° | 179.8° |
| HAH | CAH | CAU | CAT | 178.5° | 180.0° |
| CAI | CAT | CAJ | CAP | 179.2° | 180.0° |
| CAI | CAT | CAJ | HAJ | 0.8° | 0.1° |
| CAI | CAT | CAU | CAK | 0.2° | 0.1° |
| CAI | CAT | CAJ | CAU | 179.8° | 179.7° |
| CAI | CAT | CAU | CAH | 179.6° | 180.0° |
| HAI | CAI | CAT | CAJ | 0.3° | 0.4° |
| HAI | CAI | CAT | CAU | 179.9° | 179.9° |
| CAP | CAJ | HAJ | CAT | 180.0° | 179.9° |
| CAJ | CAP | CAF | OAO | 179.2° | 179.9° |
| CAP | CAJ | CAT | CAU | 0.7° | 0.3° |
| HAJ | CAJ | CAP | CAF | 179.0° | 180.0° |
| HAJ | CAJ | CAP | OAO | 0.2° | 0.1° |
| HAJ | CAJ | CAT | CAU | 179.3° | 179.8° |
| CAU | CAK | HAK | CAQ | 180.0° | 179.8° |
| CAU | CAK | CAQ | CAS | 179.3° | 180.0° |
| CAK | CAU | CAT | CAJ | 179.6° | 179.8° |
| CAK | CAU | CAT | CAH | 179.8° | 179.9° |
| HAK | CAK | CAQ | CAS | 0.6° | 0.2° |
| HAK | CAK | CAU | CAT | 179.7° | 179.9° |
| HAK | CAK | CAU | CAH | 0.1° | 0.2° |
| NAN | CAS | CAQ | CAK | 130.4° | 44.7° |
| CAS | NAN | NAY | CAX | 179.3° | 180.0° |
| CAS | NAN | NAY | C4 | 1.3° | 0.0° |
| CAF | CAP | CAJ | CAT | 1.0° | 0.1° |
| CAP | CAF | CAH | CAU | 1.1° | 0.2° |
| OAO | CAP | CAJ | CAT | 179.8° | 180.0° |
| CAQ | CAK | CAU | CAT | 0.3° | 0.1° |
| CAQ | CAK | CAU | CAH | 179.9° | 180.0° |
| CAQ | CAS | NAN | NAY | 180.0° | 180.0° |
| CAJ | CAT | CAU | CAH | 0.6° | 0.3° |
| CAB | CAX | NAY | HAX | 117.3° | 120.1° |
| CAB | CAX | NAY | C4 | 150.2° | 120.0° |
| CAB | CAX | NAY | NAN | 30.6° | 60.0° |
| CAX | NAY | C4 | NAN | 179.3° | 180.0° |
| HAX | CAX | NAY | C4 | 32.8° | 0.1° |
| HAX | CAX | NAY | NAN | 147.9° | 179.9° |
