BK3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
N3 | C2 | sing | 1.31Å | 1.31Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
NBB | C4 | sing | 1.36Å | 1.32Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
CAV | C5 | sing | 1.41Å | 1.41Å | Aromatic |
C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
C6 | NAA | sing | 1.38Å | 1.33Å | |
NAA | HNAA | sing | 0.97Å | 1.00Å | |
NAA | HNAB | sing | 0.97Å | 1.00Å | |
CAO | NBB | sing | 1.47Å | 1.46Å | |
NBB | NAR | sing | 1.40Å | 1.25Å | Aromatic |
NAR | CAV | doub | 1.30Å | 1.33Å | Aromatic |
CAJ | NAS | sing | 1.47Å | 1.46Å | |
NAS | CAK | sing | 1.47Å | 1.49Å | |
NAS | HNAS | sing | 1.01Å | 1.00Å | |
CAC | CAB | doub | 1.39Å | 1.41Å | Aromatic |
CAG | CAB | sing | 1.36Å | 1.40Å | Aromatic |
CAB | HAB | sing | 1.08Å | 1.08Å | |
CAI | CAC | sing | 1.36Å | 1.40Å | Aromatic |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAE | CAD | sing | 1.39Å | 1.40Å | Aromatic |
CAD | CAH | doub | 1.36Å | 1.39Å | Aromatic |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAE | CAU | doub | 1.36Å | 1.40Å | Aromatic |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAW | CAG | doub | 1.40Å | 1.41Å | Aromatic |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAH | CAW | sing | 1.41Å | 1.38Å | Aromatic |
CAH | HAH | sing | 1.08Å | 1.08Å | |
CAX | CAI | doub | 1.40Å | 1.40Å | Aromatic |
CAI | HAI | sing | 1.08Å | 1.08Å | |
CAJ | CAL | sing | 1.53Å | 1.55Å | |
CAJ | HAJ | sing | 1.09Å | 1.10Å | |
CAJ | HAJA | sing | 1.09Å | 1.10Å | |
CAK | CAM | sing | 1.53Å | 1.55Å | |
CAK | HAK | sing | 1.09Å | 1.10Å | |
CAK | HAKA | sing | 1.09Å | 1.10Å | |
CAL | CBA | sing | 1.53Å | 1.54Å | |
CAL | HAL | sing | 1.09Å | 1.10Å | |
CAL | HALA | sing | 1.09Å | 1.10Å | |
CBA | CAM | sing | 1.53Å | 1.54Å | |
CAM | HAM | sing | 1.09Å | 1.10Å | |
CAM | HAMA | sing | 1.09Å | 1.10Å | |
CAV | CAN | sing | 1.51Å | 1.52Å | |
CAN | CAU | sing | 1.51Å | 1.55Å | |
CAN | HAN | sing | 1.09Å | 1.10Å | |
CAN | HANA | sing | 1.09Å | 1.10Å | |
CBA | CAO | sing | 1.53Å | 1.56Å | |
CAO | HAO | sing | 1.09Å | 1.10Å | |
CAO | HAOA | sing | 1.09Å | 1.10Å | |
CAU | CAX | sing | 1.41Å | 1.41Å | Aromatic |
CAX | CAW | sing | 1.42Å | 1.40Å | Aromatic |
CBA | HBA | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 120.1° | 121.2° |
N1 | C2 | N3 | 122.6° | 122.7° |
N1 | C2 | H2 | 118.7° | 118.6° |
N1 | C6 | C5 | 119.4° | 118.4° |
N1 | C6 | NAA | 117.0° | 120.8° |
N3 | C2 | H2 | 118.7° | 118.7° |
C2 | N3 | C4 | 119.9° | 120.7° |
N3 | C4 | NBB | 132.7° | 134.7° |
N3 | C4 | C5 | 120.8° | 118.8° |
NBB | C4 | C5 | 106.4° | 106.5° |
C4 | NBB | CAO | 122.0° | 125.8° |
C4 | NBB | NAR | 113.3° | 108.3° |
C4 | C5 | CAV | 104.3° | 107.0° |
C4 | C5 | C6 | 117.1° | 118.3° |
CAV | C5 | C6 | 138.6° | 134.7° |
C5 | CAV | NAR | 107.2° | 108.4° |
C5 | CAV | CAN | 130.1° | 125.8° |
C5 | C6 | NAA | 123.6° | 120.8° |
C6 | NAA | HNAA | 109.5° | 120.0° |
C6 | NAA | HNAB | 109.5° | 120.0° |
HNAA | NAA | HNAB | 109.5° | 120.1° |
CAO | NBB | NAR | 124.7° | 125.9° |
NBB | CAO | CBA | 112.9° | 109.4° |
NBB | CAO | HAO | 108.3° | 109.5° |
NBB | CAO | HAOA | 108.3° | 109.5° |
NBB | NAR | CAV | 108.8° | 109.7° |
NAR | CAV | CAN | 122.7° | 125.8° |
CAJ | NAS | CAK | 111.5° | 111.2° |
CAJ | NAS | HNAS | 108.8° | 111.0° |
NAS | CAJ | CAL | 107.5° | 109.5° |
NAS | CAJ | HAJ | 110.1° | 109.5° |
NAS | CAJ | HAJA | 110.1° | 109.5° |
CAK | NAS | HNAS | 108.8° | 111.0° |
NAS | CAK | CAM | 111.5° | 109.5° |
NAS | CAK | HAK | 108.8° | 109.5° |
NAS | CAK | HAKA | 108.8° | 109.4° |
CAC | CAB | CAG | 118.3° | 120.9° |
CAC | CAB | HAB | 120.8° | 119.5° |
CAB | CAC | CAI | 119.5° | 121.0° |
CAB | CAC | HAC | 120.2° | 119.5° |
CAG | CAB | HAB | 120.8° | 119.5° |
CAB | CAG | CAW | 121.6° | 119.7° |
CAB | CAG | HAG | 119.2° | 120.1° |
CAI | CAC | HAC | 120.2° | 119.5° |
CAC | CAI | CAX | 122.6° | 119.7° |
CAC | CAI | HAI | 118.7° | 120.1° |
CAE | CAD | CAH | 119.7° | 121.0° |
CAE | CAD | HAD | 120.2° | 119.6° |
CAD | CAE | CAU | 121.0° | 121.0° |
CAD | CAE | HAE | 119.5° | 119.5° |
CAH | CAD | HAD | 120.1° | 119.5° |
CAD | CAH | CAW | 120.6° | 119.7° |
CAD | CAH | HAH | 119.7° | 120.2° |
CAU | CAE | HAE | 119.5° | 119.6° |
CAE | CAU | CAN | 119.1° | 120.1° |
CAE | CAU | CAX | 118.1° | 119.7° |
CAW | CAG | HAG | 119.2° | 120.2° |
CAG | CAW | CAH | 120.2° | 121.3° |
CAG | CAW | CAX | 120.1° | 119.4° |
CAW | CAH | HAH | 119.7° | 120.2° |
CAH | CAW | CAX | 119.7° | 119.4° |
CAX | CAI | HAI | 118.7° | 120.2° |
CAI | CAX | CAU | 121.3° | 121.3° |
CAI | CAX | CAW | 117.8° | 119.4° |
CAL | CAJ | HAJ | 110.1° | 109.5° |
CAL | CAJ | HAJA | 110.1° | 109.4° |
CAJ | CAL | CBA | 108.7° | 109.3° |
CAJ | CAL | HAL | 109.7° | 109.5° |
CAJ | CAL | HALA | 109.7° | 109.5° |
HAJ | CAJ | HAJA | 108.8° | 109.5° |
CAM | CAK | HAK | 108.8° | 109.5° |
CAM | CAK | HAKA | 108.8° | 109.5° |
CAK | CAM | CBA | 112.9° | 109.3° |
CAK | CAM | HAM | 108.4° | 109.5° |
CAK | CAM | HAMA | 108.4° | 109.5° |
HAK | CAK | HAKA | 110.1° | 109.4° |
CBA | CAL | HAL | 109.7° | 109.5° |
CBA | CAL | HALA | 109.7° | 109.5° |
CAL | CBA | CAM | 107.4° | 109.1° |
CAL | CBA | CAO | 110.6° | 109.5° |
CAL | CBA | HBA | 110.8° | 109.5° |
HAL | CAL | HALA | 109.2° | 109.5° |
CBA | CAM | HAM | 108.3° | 109.5° |
CBA | CAM | HAMA | 108.4° | 109.5° |
CAM | CBA | CAO | 111.4° | 109.6° |
CAM | CBA | HBA | 110.0° | 109.6° |
HAM | CAM | HAMA | 110.5° | 109.5° |
CAV | CAN | CAU | 117.8° | 109.5° |
CAV | CAN | HAN | 106.8° | 109.5° |
CAV | CAN | HANA | 106.8° | 109.5° |
CAU | CAN | HAN | 106.8° | 109.5° |
CAU | CAN | HANA | 106.8° | 109.5° |
CAN | CAU | CAX | 122.7° | 120.2° |
HAN | CAN | HANA | 112.0° | 109.4° |
CBA | CAO | HAO | 108.3° | 109.4° |
CBA | CAO | HAOA | 108.4° | 109.5° |
CAO | CBA | HBA | 106.7° | 109.6° |
HAO | CAO | HAOA | 110.6° | 109.5° |
CAU | CAX | CAW | 120.9° | 119.3° |
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 | 0.2° | 0.0° |
C2 | N1 | C6 | C5 | 0.6° | 0.0° |
C2 | N1 | C6 | NAA | 179.8° | 180.0° |
C6 | N1 | C2 | N3 | 0.0° | 0.0° |
C6 | N1 | C2 | H2 | 180.0° | 180.0° |
N1 | C6 | C5 | C4 | 1.0° | 0.0° |
N1 | C6 | C5 | CAV | 178.3° | 180.0° |
N1 | C6 | C5 | NAA | 179.6° | 180.0° |
N1 | C6 | NAA | HNAA | 0.0° | 5.9° |
N1 | C6 | NAA | HNAB | 120.0° | 174.0° |
C2 | N3 | C4 | NBB | 179.0° | 180.0° |
C2 | N3 | C4 | C5 | 0.3° | 0.0° |
H2 | C2 | N3 | C4 | 179.9° | 180.0° |
N3 | C4 | NBB | C5 | 179.4° | 180.0° |
N3 | C4 | C5 | CAV | 179.0° | 180.0° |
N3 | C4 | C5 | C6 | 0.9° | 0.0° |
N3 | C4 | NBB | CAO | 1.6° | 0.0° |
N3 | C4 | NBB | NAR | 179.8° | 180.0° |
NBB | C4 | C5 | CAV | 0.5° | 0.0° |
NBB | C4 | C5 | C6 | 178.6° | 180.0° |
C4 | NBB | CAO | NAR | 178.4° | 179.9° |
C4 | NBB | NAR | CAV | 1.2° | 0.0° |
C4 | NBB | CAO | CBA | 89.1° | 90.0° |
C4 | NBB | CAO | HAO | 150.9° | 150.0° |
C4 | NBB | CAO | HAOA | 30.9° | 30.0° |
C4 | C5 | CAV | C6 | 177.5° | 180.0° |
C4 | C5 | C6 | NAA | 179.4° | 180.0° |
C5 | C4 | NBB | CAO | 179.0° | 180.0° |
C5 | C4 | NBB | NAR | 0.4° | 0.0° |
C4 | C5 | CAV | NAR | 1.1° | 0.0° |
C4 | C5 | CAV | CAN | 178.9° | 180.0° |
CAV | C5 | C6 | NAA | 2.1° | 0.0° |
C5 | CAV | NAR | NBB | 1.4° | 0.0° |
C5 | CAV | NAR | CAN | 180.0° | 180.0° |
C5 | CAV | CAN | CAU | 75.8° | 95.1° |
C5 | CAV | CAN | HAN | 164.2° | 25.0° |
C5 | CAV | CAN | HANA | 44.2° | 144.9° |
C5 | C6 | NAA | HNAA | 179.6° | 174.1° |
C5 | C6 | NAA | HNAB | 59.6° | 6.0° |
C6 | C5 | CAV | NAR | 178.6° | 180.0° |
C6 | C5 | CAV | CAN | 1.4° | 0.1° |
C6 | NAA | HNAA | HNAB | 120.0° | 179.9° |
CAO | NBB | NAR | CAV | 179.7° | 180.0° |
NBB | CAO | CBA | CAL | 163.4° | 175.0° |
NBB | CAO | CBA | CAM | 44.0° | 65.3° |
NBB | CAO | CBA | HAO | 120.0° | 120.0° |
NBB | CAO | CBA | HAOA | 120.0° | 120.0° |
NBB | CAO | HAO | HAOA | 118.6° | 120.1° |
NBB | CAO | CBA | HBA | 76.1° | 54.9° |
NBB | NAR | CAV | CAN | 178.6° | 180.0° |
NAR | NBB | CAO | CBA | 92.5° | 90.0° |
NAR | NBB | CAO | HAO | 27.5° | 29.9° |
NAR | NBB | CAO | HAOA | 147.5° | 150.0° |
NAR | CAV | CAN | CAU | 104.2° | 85.0° |
NAR | CAV | CAN | HAN | 15.8° | 155.0° |
NAR | CAV | CAN | HANA | 135.8° | 35.1° |
CAJ | NAS | CAK | HNAS | 120.0° | 124.1° |
NAS | CAJ | CAL | HAJ | 120.0° | 120.0° |
NAS | CAJ | CAL | HAJA | 120.0° | 120.0° |
NAS | CAJ | HAJ | HAJA | 120.8° | 120.0° |
CAJ | NAS | CAK | CAM | 55.8° | 61.7° |
CAJ | NAS | CAK | HAK | 175.8° | 178.3° |
CAJ | NAS | CAK | HAKA | 64.2° | 58.3° |
NAS | CAJ | CAL | CBA | 67.1° | 59.2° |
NAS | CAJ | CAL | HAL | 173.0° | 179.1° |
NAS | CAJ | CAL | HALA | 52.9° | 60.8° |
CAK | NAS | CAJ | CAL | 64.0° | 61.7° |
CAK | NAS | CAJ | HAJ | 56.1° | 58.3° |
CAK | NAS | CAJ | HAJA | 176.0° | 178.3° |
NAS | CAK | CAM | HAK | 120.0° | 120.1° |
NAS | CAK | CAM | HAKA | 120.0° | 120.0° |
NAS | CAK | HAK | HAKA | 119.2° | 120.0° |
NAS | CAK | CAM | CBA | 50.1° | 59.2° |
NAS | CAK | CAM | HAM | 69.9° | 60.8° |
NAS | CAK | CAM | HAMA | 170.1° | 179.1° |
HNAS | NAS | CAJ | CAL | 56.0° | 62.4° |
HNAS | NAS | CAJ | HAJ | 176.0° | 177.6° |
HNAS | NAS | CAJ | HAJA | 64.0° | 57.7° |
HNAS | NAS | CAK | CAM | 64.2° | 62.4° |
HNAS | NAS | CAK | HAK | 55.8° | 57.6° |
HNAS | NAS | CAK | HAKA | 175.8° | 177.6° |
CAC | CAB | CAG | HAB | 180.0° | 179.7° |
CAB | CAC | CAI | HAC | 180.0° | 179.9° |
CAC | CAB | CAG | CAW | 0.4° | 0.3° |
CAC | CAB | CAG | HAG | 179.6° | 179.7° |
CAB | CAC | CAI | CAX | 0.2° | 0.1° |
CAB | CAC | CAI | HAI | 179.8° | 180.0° |
CAG | CAB | CAC | CAI | 0.3° | 0.4° |
CAG | CAB | CAC | HAC | 179.7° | 179.8° |
CAB | CAG | CAW | HAG | 180.0° | 180.0° |
CAB | CAG | CAW | CAH | 179.1° | 179.9° |
CAB | CAG | CAW | CAX | 1.3° | 0.0° |
HAB | CAB | CAC | CAI | 179.7° | 179.9° |
HAB | CAB | CAC | HAC | 0.3° | 0.1° |
HAB | CAB | CAG | CAW | 179.6° | 180.0° |
HAB | CAB | CAG | HAG | 0.4° | 0.0° |
CAC | CAI | CAX | HAI | 180.0° | 180.0° |
CAC | CAI | CAX | CAU | 179.2° | 180.0° |
CAC | CAI | CAX | CAW | 0.6° | 0.2° |
HAC | CAC | CAI | CAX | 179.8° | 180.0° |
HAC | CAC | CAI | HAI | 0.2° | 0.1° |
CAE | CAD | CAH | HAD | 180.0° | 179.7° |
CAD | CAE | CAU | HAE | 180.0° | 179.5° |
CAE | CAD | CAH | CAW | 0.8° | 0.3° |
CAE | CAD | CAH | HAH | 179.2° | 179.8° |
CAD | CAE | CAU | CAN | 177.8° | 180.0° |
CAD | CAE | CAU | CAX | 1.0° | 0.4° |
CAH | CAD | CAE | CAU | 1.0° | 0.5° |
CAH | CAD | CAE | HAE | 178.9° | 180.0° |
CAD | CAH | CAW | CAG | 178.5° | 180.0° |
CAD | CAH | CAW | HAH | 180.0° | 180.0° |
CAD | CAH | CAW | CAX | 0.7° | 0.0° |
HAD | CAD | CAE | CAU | 178.9° | 179.8° |
HAD | CAD | CAE | HAE | 1.1° | 0.3° |
HAD | CAD | CAH | CAW | 179.1° | 180.0° |
HAD | CAD | CAH | HAH | 0.8° | 0.0° |
CAE | CAU | CAX | CAI | 179.0° | 180.0° |
CAE | CAU | CAN | CAV | 19.2° | 96.1° |
CAE | CAU | CAN | CAX | 178.7° | 179.6° |
CAE | CAU | CAN | HAN | 139.2° | 23.9° |
CAE | CAU | CAN | HANA | 100.8° | 143.9° |
CAE | CAU | CAX | CAW | 0.8° | 0.2° |
HAE | CAE | CAU | CAN | 2.2° | 0.5° |
HAE | CAE | CAU | CAX | 179.0° | 179.9° |
CAG | CAW | CAH | CAX | 177.8° | 180.0° |
CAG | CAW | CAH | HAH | 1.5° | 0.0° |
CAG | CAW | CAX | CAI | 1.3° | 0.2° |
CAG | CAW | CAX | CAU | 178.5° | 180.0° |
HAG | CAG | CAW | CAH | 0.9° | 0.0° |
HAG | CAG | CAW | CAX | 178.7° | 180.0° |
CAH | CAW | CAX | CAI | 179.2° | 179.8° |
CAH | CAW | CAX | CAU | 0.7° | 0.0° |
HAH | CAH | CAW | CAX | 179.4° | 180.0° |
CAI | CAX | CAU | CAN | 2.3° | 0.5° |
CAI | CAX | CAU | CAW | 179.8° | 179.8° |
HAI | CAI | CAX | CAU | 0.7° | 0.0° |
HAI | CAI | CAX | CAW | 179.4° | 179.7° |
CAL | CAJ | HAJ | HAJA | 120.8° | 120.0° |
CAJ | CAL | CBA | HAL | 120.0° | 120.0° |
CAJ | CAL | CBA | HALA | 120.0° | 119.9° |
CAJ | CAL | HAL | HALA | 120.3° | 120.1° |
CAJ | CAL | CBA | CAM | 60.4° | 57.6° |
CAJ | CAL | CBA | CAO | 177.9° | 177.6° |
CAJ | CAL | CBA | HBA | 59.8° | 62.3° |
HAJ | CAJ | CAL | CBA | 52.9° | 60.8° |
HAJ | CAJ | CAL | HAL | 67.1° | 59.1° |
HAJ | CAJ | CAL | HALA | 172.9° | 179.2° |
HAJA | CAJ | CAL | CBA | 173.0° | 179.2° |
HAJA | CAJ | CAL | HAL | 53.0° | 60.9° |
HAJA | CAJ | CAL | HALA | 67.0° | 59.3° |
CAM | CAK | HAK | HAKA | 119.1° | 120.0° |
CAK | CAM | CBA | CAL | 52.5° | 57.7° |
CAK | CAM | CBA | HAM | 120.0° | 120.0° |
CAK | CAM | CBA | HAMA | 120.0° | 120.0° |
CAK | CAM | HAM | HAMA | 118.6° | 120.0° |
CAK | CAM | CBA | CAO | 173.8° | 177.6° |
CAK | CAM | CBA | HBA | 68.1° | 62.2° |
HAK | CAK | CAM | CBA | 170.1° | 179.2° |
HAK | CAK | CAM | HAM | 50.1° | 59.2° |
HAK | CAK | CAM | HAMA | 69.9° | 60.8° |
HAKA | CAK | CAM | CBA | 69.9° | 60.8° |
HAKA | CAK | CAM | HAM | 170.1° | 179.2° |
HAKA | CAK | CAM | HAMA | 50.1° | 59.2° |
CBA | CAL | HAL | HALA | 120.3° | 120.1° |
CAL | CBA | CAM | CAO | 121.3° | 119.9° |
CAL | CBA | CAM | HBA | 120.6° | 119.9° |
CAL | CBA | CAM | HAM | 67.5° | 62.3° |
CAL | CBA | CAM | HAMA | 172.5° | 177.6° |
CAL | CBA | CAO | HBA | 120.6° | 120.1° |
CAL | CBA | CAO | HAO | 43.4° | 65.0° |
CAL | CBA | CAO | HAOA | 76.7° | 55.0° |
HAL | CAL | CBA | CAM | 179.6° | 177.6° |
HAL | CAL | CBA | CAO | 57.9° | 62.5° |
HAL | CAL | CBA | HBA | 60.2° | 57.7° |
HALA | CAL | CBA | CAM | 59.6° | 62.3° |
HALA | CAL | CBA | CAO | 62.1° | 57.6° |
HALA | CAL | CBA | HBA | 179.8° | 177.8° |
CBA | CAM | HAM | HAMA | 118.6° | 120.1° |
CAM | CBA | CAO | HBA | 120.0° | 120.2° |
CAM | CBA | CAO | HAO | 76.0° | 54.6° |
CAM | CBA | CAO | HAOA | 163.9° | 174.7° |
HAM | CAM | CBA | CAO | 53.8° | 57.6° |
HAM | CAM | CBA | HBA | 171.9° | 177.8° |
HAMA | CAM | CBA | CAO | 66.2° | 62.5° |
HAMA | CAM | CBA | HBA | 51.9° | 57.8° |
CAV | CAN | CAU | HAN | 120.0° | 120.0° |
CAV | CAN | CAU | HANA | 120.0° | 120.0° |
CAV | CAN | HAN | HANA | 116.6° | 120.0° |
CAV | CAN | CAU | CAX | 162.1° | 84.3° |
CAU | CAN | HAN | HANA | 116.6° | 120.0° |
CAN | CAU | CAX | CAW | 177.9° | 179.8° |
HAN | CAN | CAU | CAX | 42.1° | 155.6° |
HANA | CAN | CAU | CAX | 77.9° | 35.7° |
CBA | CAO | HAO | HAOA | 118.6° | 120.0° |
HAO | CAO | CBA | HBA | 163.9° | 174.9° |
HAOA | CAO | CBA | HBA | 43.9° | 65.1° |