BK6
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 |
N3 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
C4 | NBC | sing | 1.36Å | 1.33Å | Aromatic |
C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
C5 | CAW | sing | 1.46Å | 1.41Å | Aromatic |
C6 | NAB | sing | 1.38Å | 1.34Å | |
CAA | OAS | sing | 1.43Å | 1.46Å | |
CAD | CAF | doub | 1.36Å | 1.40Å | Aromatic |
CAD | CAU | sing | 1.41Å | 1.40Å | Aromatic |
CAE | CAC | doub | 1.36Å | 1.39Å | Aromatic |
CAF | CAX | sing | 1.41Å | 1.40Å | Aromatic |
CAH | CAT | doub | 1.37Å | 1.39Å | Aromatic |
CAI | CAY | sing | 1.40Å | 1.40Å | Aromatic |
CAJ | CAL | sing | 1.53Å | 1.54Å | |
CAK | NAR | sing | 1.47Å | 1.48Å | |
CAK | CAM | sing | 1.53Å | 1.55Å | |
CAL | CBB | sing | 1.53Å | 1.54Å | |
CAM | CBB | sing | 1.53Å | 1.54Å | |
CAN | NBC | sing | 1.46Å | 1.48Å | |
NAQ | CAW | doub | 1.31Å | 1.34Å | Aromatic |
NAR | CAJ | sing | 1.47Å | 1.47Å | |
CAT | CAC | sing | 1.40Å | 1.39Å | Aromatic |
CAT | OAS | sing | 1.36Å | 1.37Å | |
CAU | CAI | doub | 1.38Å | 1.40Å | Aromatic |
CAW | CAU | sing | 1.48Å | 1.39Å | |
CAX | CAH | sing | 1.40Å | 1.40Å | Aromatic |
CAX | CAY | doub | 1.42Å | 1.39Å | Aromatic |
CAY | CAE | sing | 1.41Å | 1.38Å | Aromatic |
CBB | CAN | sing | 1.53Å | 1.57Å | |
NBC | NAQ | 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 | |
NAB | HNAB | sing | 0.97Å | 1.00Å | |
NAB | HNAA | sing | 0.97Å | 1.00Å | |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAH | HAH | sing | 1.08Å | 1.08Å | |
CAI | HAI | sing | 1.08Å | 1.08Å | |
CAJ | HAJ | sing | 1.09Å | 1.10Å | |
CAJ | HAJA | sing | 1.09Å | 1.10Å | |
CAK | HAK | sing | 1.09Å | 1.10Å | |
CAK | HAKA | sing | 1.09Å | 1.10Å | |
CAL | HAL | sing | 1.09Å | 1.10Å | |
CAL | HALA | sing | 1.09Å | 1.10Å | |
CAM | HAM | sing | 1.09Å | 1.10Å | |
CAM | HAMA | sing | 1.09Å | 1.10Å | |
CAN | HAN | sing | 1.09Å | 1.10Å | |
CAN | HANA | sing | 1.09Å | 1.10Å | |
NAR | HNAR | sing | 1.01Å | 1.00Å | |
CBB | HBB | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | N1 | C2 | 122.0° | 121.1° |
N1 | C6 | C5 | 118.4° | 118.4° |
N1 | C6 | NAB | 118.5° | 120.8° |
N1 | C2 | N3 | 121.0° | 122.7° |
N1 | C2 | H2 | 119.5° | 118.7° |
C2 | N3 | C4 | 120.1° | 120.7° |
N3 | C2 | H2 | 119.5° | 118.6° |
N3 | C4 | NBC | 132.5° | 134.5° |
N3 | C4 | C5 | 120.9° | 118.7° |
NBC | C4 | C5 | 106.6° | 106.9° |
C4 | NBC | CAN | 123.8° | 125.3° |
C4 | NBC | NAQ | 112.5° | 109.4° |
C4 | C5 | C6 | 117.6° | 118.5° |
C4 | C5 | CAW | 104.0° | 106.4° |
C6 | C5 | CAW | 138.4° | 135.0° |
C5 | C6 | NAB | 123.1° | 120.8° |
C5 | CAW | NAQ | 107.2° | 107.4° |
C5 | CAW | CAU | 127.7° | 126.3° |
C6 | NAB | HNAB | 109.5° | 120.0° |
C6 | NAB | HNAA | 109.5° | 120.0° |
CAA | OAS | CAT | 116.5° | 117.0° |
OAS | CAA | HAA | 109.5° | 109.5° |
OAS | CAA | HAAA | 109.5° | 109.5° |
OAS | CAA | HAAB | 109.4° | 109.4° |
CAF | CAD | CAU | 120.0° | 120.8° |
CAD | CAF | CAX | 121.0° | 120.0° |
CAF | CAD | HAD | 120.0° | 119.7° |
CAD | CAF | HAF | 119.5° | 119.9° |
CAD | CAU | CAI | 118.4° | 120.5° |
CAD | CAU | CAW | 120.5° | 119.7° |
CAU | CAD | HAD | 120.0° | 119.5° |
CAE | CAC | CAT | 119.1° | 120.9° |
CAC | CAE | CAY | 121.9° | 119.8° |
CAE | CAC | HAC | 120.5° | 119.5° |
CAC | CAE | HAE | 119.1° | 120.1° |
CAF | CAX | CAH | 121.2° | 121.0° |
CAF | CAX | CAY | 119.0° | 119.6° |
CAX | CAF | HAF | 119.5° | 120.0° |
CAH | CAT | CAC | 119.5° | 120.9° |
CAH | CAT | OAS | 121.8° | 119.6° |
CAT | CAH | CAX | 120.5° | 119.7° |
CAT | CAH | HAH | 119.7° | 120.1° |
CAY | CAI | CAU | 121.5° | 119.5° |
CAI | CAY | CAX | 120.0° | 119.5° |
CAI | CAY | CAE | 120.9° | 121.1° |
CAY | CAI | HAI | 119.3° | 120.3° |
CAJ | CAL | CBB | 110.3° | 109.3° |
CAL | CAJ | NAR | 107.9° | 109.5° |
CAL | CAJ | HAJ | 110.0° | 109.5° |
CAL | CAJ | HAJA | 110.0° | 109.5° |
CAJ | CAL | HAL | 109.2° | 109.5° |
CAJ | CAL | HALA | 109.2° | 109.5° |
NAR | CAK | CAM | 110.9° | 109.5° |
CAK | NAR | CAJ | 109.7° | 111.2° |
NAR | CAK | HAK | 109.0° | 109.5° |
NAR | CAK | HAKA | 109.0° | 109.5° |
CAK | NAR | HNAR | 109.4° | 110.9° |
CAK | CAM | CBB | 114.5° | 109.3° |
CAM | CAK | HAK | 109.0° | 109.4° |
CAM | CAK | HAKA | 109.0° | 109.5° |
CAK | CAM | HAM | 107.8° | 109.5° |
CAK | CAM | HAMA | 107.8° | 109.5° |
CAL | CBB | CAM | 109.7° | 109.2° |
CAL | CBB | CAN | 108.6° | 109.5° |
CBB | CAL | HAL | 109.2° | 109.5° |
CBB | CAL | HALA | 109.2° | 109.5° |
CAL | CBB | HBB | 110.3° | 109.6° |
CAM | CBB | CAN | 110.5° | 109.5° |
CBB | CAM | HAM | 107.8° | 109.5° |
CBB | CAM | HAMA | 107.8° | 109.5° |
CAM | CBB | HBB | 108.3° | 109.5° |
NBC | CAN | CBB | 113.8° | 109.5° |
CAN | NBC | NAQ | 123.7° | 125.3° |
NBC | CAN | HAN | 108.1° | 109.5° |
NBC | CAN | HANA | 108.1° | 109.5° |
NAQ | CAW | CAU | 125.2° | 126.3° |
CAW | NAQ | NBC | 109.8° | 109.9° |
NAR | CAJ | HAJ | 110.0° | 109.4° |
NAR | CAJ | HAJA | 110.0° | 109.5° |
CAJ | NAR | HNAR | 109.4° | 111.0° |
CAC | CAT | OAS | 118.7° | 119.5° |
CAT | CAC | HAC | 120.5° | 119.6° |
CAI | CAU | CAW | 120.9° | 119.8° |
CAU | CAI | HAI | 119.3° | 120.2° |
CAH | CAX | CAY | 119.8° | 119.3° |
CAX | CAH | HAH | 119.7° | 120.2° |
CAX | CAY | CAE | 119.1° | 119.4° |
CAY | CAE | HAE | 119.1° | 120.1° |
CBB | CAN | HAN | 108.1° | 109.5° |
CBB | CAN | HANA | 108.1° | 109.5° |
CAN | CBB | HBB | 109.5° | 109.6° |
HAA | CAA | HAAA | 109.4° | 109.5° |
HAA | CAA | HAAB | 109.5° | 109.5° |
HAAA | CAA | HAAB | 109.5° | 109.5° |
HNAB | NAB | HNAA | 109.4° | 120.0° |
HAJ | CAJ | HAJA | 108.9° | 109.4° |
HAK | CAK | HAKA | 110.0° | 109.5° |
HAL | CAL | HALA | 109.7° | 109.6° |
HAM | CAM | HAMA | 111.1° | 109.6° |
HAN | CAN | HANA | 110.8° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | N1 | C2 | N3 | 0.4° | 0.0° |
N1 | C6 | C5 | C4 | 0.5° | 0.0° |
N1 | C6 | C5 | NAB | 179.2° | 180.0° |
N1 | C6 | C5 | CAW | 179.6° | 180.0° |
C6 | N1 | C2 | H2 | 179.6° | 180.0° |
N1 | C6 | NAB | HNAB | 0.0° | 16.8° |
N1 | C6 | NAB | HNAA | 120.0° | 163.3° |
N1 | C2 | N3 | H2 | 180.0° | 180.0° |
N1 | C2 | N3 | C4 | 0.8° | 0.0° |
C2 | N1 | C6 | C5 | 1.0° | 0.0° |
C2 | N1 | C6 | NAB | 179.7° | 180.0° |
C2 | N3 | C4 | NBC | 180.0° | 180.0° |
C2 | N3 | C4 | C5 | 1.3° | 0.0° |
N3 | C4 | NBC | C5 | 178.8° | 180.0° |
N3 | C4 | C5 | C6 | 0.7° | 0.0° |
N3 | C4 | C5 | CAW | 178.7° | 180.0° |
N3 | C4 | NBC | CAN | 0.9° | 0.0° |
N3 | C4 | NBC | NAQ | 177.7° | 180.0° |
C4 | N3 | C2 | H2 | 179.2° | 180.0° |
NBC | C4 | C5 | C6 | 179.7° | 180.0° |
NBC | C4 | C5 | CAW | 0.3° | 0.0° |
C4 | NBC | CAN | NAQ | 178.5° | 179.9° |
C4 | NBC | NAQ | CAW | 1.5° | 0.0° |
C4 | NBC | CAN | CBB | 74.9° | 90.0° |
C4 | NBC | CAN | HAN | 165.1° | 30.0° |
C4 | NBC | CAN | HANA | 45.1° | 150.0° |
C4 | C5 | C6 | CAW | 179.1° | 180.0° |
C4 | C5 | C6 | NAB | 179.7° | 180.0° |
C5 | C4 | NBC | CAN | 179.8° | 180.0° |
C4 | C5 | CAW | NAQ | 0.5° | 0.0° |
C4 | C5 | CAW | CAU | 178.7° | 180.0° |
C5 | C4 | NBC | NAQ | 1.1° | 0.0° |
C6 | C5 | CAW | NAQ | 178.6° | 180.0° |
C6 | C5 | CAW | CAU | 0.4° | 0.1° |
C5 | C6 | NAB | HNAB | 179.2° | 163.2° |
C5 | C6 | NAB | HNAA | 60.8° | 16.7° |
CAW | C5 | C6 | NAB | 1.3° | 0.0° |
C5 | CAW | CAU | CAD | 132.1° | 44.7° |
C5 | CAW | NAQ | CAU | 178.3° | 180.0° |
C5 | CAW | CAU | CAI | 52.7° | 135.3° |
C5 | CAW | NAQ | NBC | 1.2° | 0.0° |
C6 | NAB | HNAB | HNAA | 120.0° | 179.9° |
CAA | OAS | CAT | CAH | 5.4° | 180.0° |
CAA | OAS | CAT | CAC | 174.0° | 0.0° |
OAS | CAA | HAA | HAAA | 120.0° | 120.0° |
OAS | CAA | HAA | HAAB | 120.0° | 120.0° |
OAS | CAA | HAAA | HAAB | 120.0° | 120.0° |
CAF | CAD | CAU | HAD | 180.0° | 179.9° |
CAD | CAF | CAX | HAF | 180.0° | 179.9° |
CAF | CAD | CAU | CAI | 2.9° | 0.0° |
CAF | CAD | CAU | CAW | 178.3° | 180.0° |
CAD | CAF | CAX | CAH | 179.9° | 179.8° |
CAD | CAF | CAX | CAY | 0.0° | 0.1° |
CAU | CAD | CAF | CAX | 1.7° | 0.1° |
CAD | CAU | CAI | CAY | 2.6° | 0.0° |
CAD | CAU | CAW | NAQ | 50.0° | 135.3° |
CAD | CAU | CAI | CAW | 175.3° | 179.9° |
CAU | CAD | CAF | HAF | 178.3° | 180.0° |
CAD | CAU | CAI | HAI | 177.5° | 180.0° |
CAE | CAC | CAT | CAH | 0.3° | 0.2° |
CAC | CAE | CAY | CAI | 179.0° | 180.0° |
CAE | CAC | CAT | HAC | 180.0° | 179.7° |
CAE | CAC | CAT | OAS | 179.7° | 179.8° |
CAC | CAE | CAY | CAX | 0.8° | 0.0° |
CAC | CAE | CAY | HAE | 180.0° | 180.0° |
CAF | CAX | CAH | CAT | 179.7° | 180.0° |
CAF | CAX | CAY | CAI | 0.4° | 0.1° |
CAF | CAX | CAH | CAY | 179.9° | 179.7° |
CAF | CAX | CAY | CAE | 179.7° | 180.0° |
CAX | CAF | CAD | HAD | 178.3° | 180.0° |
CAF | CAX | CAH | HAH | 0.3° | 0.1° |
CAH | CAT | CAC | OAS | 179.5° | 180.0° |
CAT | CAH | CAX | HAH | 180.0° | 179.9° |
CAT | CAH | CAX | CAY | 0.4° | 0.3° |
CAH | CAT | CAC | HAC | 179.7° | 180.0° |
CAY | CAI | CAU | HAI | 180.0° | 180.0° |
CAY | CAI | CAU | CAW | 177.9° | 180.0° |
CAI | CAY | CAX | CAH | 179.7° | 179.8° |
CAI | CAY | CAX | CAE | 179.8° | 180.0° |
CAI | CAY | CAE | HAE | 1.0° | 0.0° |
CAL | CAJ | NAR | CAK | 67.8° | 61.8° |
CAJ | CAL | CBB | HAL | 120.0° | 119.9° |
CAJ | CAL | CBB | HALA | 120.0° | 120.0° |
CAJ | CAL | CBB | CAM | 52.7° | 57.7° |
CAL | CAJ | NAR | HAJ | 120.0° | 120.0° |
CAL | CAJ | NAR | HAJA | 120.0° | 120.0° |
CAJ | CAL | CBB | CAN | 173.5° | 177.6° |
CAL | CAJ | HAJ | HAJA | 120.7° | 120.0° |
CAJ | CAL | HAL | HALA | 119.6° | 120.1° |
CAL | CAJ | NAR | HNAR | 172.2° | 174.2° |
CAJ | CAL | CBB | HBB | 66.6° | 62.2° |
NAR | CAK | CAM | HAK | 120.0° | 120.0° |
NAR | CAK | CAM | HAKA | 120.0° | 120.0° |
NAR | CAK | CAM | CBB | 48.6° | 59.2° |
CAK | NAR | CAJ | HNAR | 120.0° | 124.0° |
CAK | NAR | CAJ | HAJ | 172.2° | 178.2° |
CAK | NAR | CAJ | HAJA | 52.2° | 58.3° |
NAR | CAK | HAK | HAKA | 119.4° | 120.0° |
NAR | CAK | CAM | HAM | 71.4° | 60.7° |
NAR | CAK | CAM | HAMA | 168.6° | 179.1° |
CAK | CAM | CBB | CAL | 45.2° | 57.7° |
CAK | CAM | CBB | HAM | 120.0° | 119.9° |
CAK | CAM | CBB | HAMA | 120.0° | 119.9° |
CAM | CAK | NAR | CAJ | 59.4° | 61.8° |
CAK | CAM | CBB | CAN | 164.9° | 177.6° |
CAM | CAK | HAK | HAKA | 119.4° | 119.9° |
CAK | CAM | HAM | HAMA | 117.9° | 120.1° |
CAM | CAK | NAR | HNAR | 179.4° | 174.1° |
CAK | CAM | CBB | HBB | 75.2° | 62.3° |
CAL | CBB | CAM | CAN | 119.7° | 119.9° |
CAL | CBB | CAM | HBB | 120.4° | 120.0° |
CAL | CBB | CAN | NBC | 178.3° | 175.0° |
CBB | CAL | CAJ | NAR | 64.8° | 59.2° |
CAL | CBB | CAN | HBB | 120.4° | 120.2° |
CBB | CAL | CAJ | HAJ | 175.2° | 179.2° |
CBB | CAL | CAJ | HAJA | 55.2° | 60.8° |
CBB | CAL | HAL | HALA | 119.7° | 120.1° |
CAL | CBB | CAM | HAM | 74.8° | 62.2° |
CAL | CBB | CAM | HAMA | 165.2° | 177.6° |
CAL | CBB | CAN | HAN | 58.2° | 55.0° |
CAL | CBB | CAN | HANA | 61.8° | 64.9° |
CAM | CBB | CAN | NBC | 57.9° | 65.3° |
CAM | CBB | CAN | HBB | 119.2° | 120.1° |
CBB | CAM | CAK | HAK | 168.6° | 60.9° |
CBB | CAM | CAK | HAKA | 71.4° | 179.2° |
CAM | CBB | CAL | HAL | 172.6° | 177.6° |
CAM | CBB | CAL | HALA | 67.4° | 62.3° |
CBB | CAM | HAM | HAMA | 117.9° | 120.1° |
CAM | CBB | CAN | HAN | 62.1° | 174.7° |
CAM | CBB | CAN | HANA | 177.9° | 54.7° |
CAN | NBC | NAQ | CAW | 179.8° | 180.0° |
NBC | CAN | CBB | HAN | 120.0° | 120.0° |
NBC | CAN | CBB | HANA | 120.0° | 120.0° |
NBC | CAN | HAN | HANA | 118.2° | 120.0° |
NBC | CAN | CBB | HBB | 61.3° | 54.8° |
NAQ | CAW | CAU | CAI | 125.2° | 44.6° |
NAR | CAJ | HAJ | HAJA | 120.6° | 120.0° |
CAJ | NAR | CAK | HAK | 179.3° | 58.2° |
CAJ | NAR | CAK | HAKA | 60.7° | 178.2° |
NAR | CAJ | CAL | HAL | 175.2° | 179.1° |
NAR | CAJ | CAL | HALA | 55.2° | 60.7° |
CAC | CAT | CAH | CAX | 0.4° | 0.1° |
CAT | CAC | CAE | CAY | 0.9° | 0.2° |
CAT | CAC | CAE | HAE | 179.1° | 179.8° |
CAC | CAT | CAH | HAH | 179.6° | 180.0° |
OAS | CAT | CAH | CAX | 179.1° | 179.9° |
CAT | OAS | CAA | HAA | 180.0° | 60.0° |
CAT | OAS | CAA | HAAA | 60.0° | 180.0° |
CAT | OAS | CAA | HAAB | 60.0° | 60.0° |
OAS | CAT | CAC | HAC | 0.3° | 0.0° |
OAS | CAT | CAH | HAH | 0.9° | 0.0° |
CAU | CAI | CAY | CAX | 0.9° | 0.0° |
CAU | CAI | CAY | CAE | 179.0° | 180.0° |
CAI | CAU | CAD | HAD | 177.1° | 179.9° |
CAU | CAW | NAQ | NBC | 179.5° | 180.0° |
CAW | CAU | CAD | HAD | 1.7° | 0.1° |
CAW | CAU | CAI | HAI | 2.1° | 0.0° |
CAH | CAX | CAY | CAE | 0.2° | 0.3° |
CAH | CAX | CAF | HAF | 0.1° | 0.3° |
CAX | CAY | CAE | HAE | 179.2° | 180.0° |
CAY | CAX | CAF | HAF | 180.0° | 180.0° |
CAY | CAX | CAH | HAH | 179.6° | 179.8° |
CAX | CAY | CAI | HAI | 179.1° | 180.0° |
CAY | CAE | CAC | HAC | 179.1° | 180.0° |
CAE | CAY | CAI | HAI | 1.0° | 0.0° |
CBB | CAN | NBC | NAQ | 106.6° | 90.0° |
CAN | CBB | CAL | HAL | 66.5° | 62.5° |
CAN | CBB | CAL | HALA | 53.5° | 57.6° |
CAN | CBB | CAM | HAM | 44.9° | 57.7° |
CAN | CBB | CAM | HAMA | 75.1° | 62.5° |
CBB | CAN | HAN | HANA | 118.3° | 120.0° |
NAQ | NBC | CAN | HAN | 13.5° | 150.0° |
NAQ | NBC | CAN | HANA | 133.5° | 30.1° |
HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
HAC | CAC | CAE | HAE | 0.9° | 0.0° |
HAD | CAD | CAF | HAF | 1.7° | 0.1° |
HAJ | CAJ | CAL | HAL | 55.2° | 60.9° |
HAJ | CAJ | CAL | HALA | 64.8° | 59.3° |
HAJ | CAJ | NAR | HNAR | 52.2° | 54.2° |
HAJA | CAJ | CAL | HAL | 64.8° | 59.1° |
HAJA | CAJ | CAL | HALA | 175.2° | 179.2° |
HAJA | CAJ | NAR | HNAR | 67.8° | 65.8° |
HAK | CAK | CAM | HAM | 48.6° | 179.2° |
HAK | CAK | CAM | HAMA | 71.4° | 59.1° |
HAK | CAK | NAR | HNAR | 60.7° | 65.9° |
HAKA | CAK | CAM | HAM | 168.6° | 59.3° |
HAKA | CAK | CAM | HAMA | 48.6° | 60.9° |
HAKA | CAK | NAR | HNAR | 59.4° | 54.1° |
HAL | CAL | CBB | HBB | 53.4° | 57.7° |
HALA | CAL | CBB | HBB | 173.4° | 177.8° |
HAM | CAM | CBB | HBB | 164.8° | 177.8° |
HAMA | CAM | CBB | HBB | 44.8° | 57.7° |
HAN | CAN | CBB | HBB | 178.7° | 65.2° |
HANA | CAN | CBB | HBB | 58.7° | 174.8° |