BI9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CBC | CBE | sing | 1.54Å | 1.54Å | |
CBC | NBB | sing | 1.48Å | 1.48Å | |
CBE | OBG | sing | 1.42Å | 1.42Å | |
OBG | CBF | sing | 1.42Å | 1.42Å | |
CBF | CBD | sing | 1.53Å | 1.53Å | |
CBD | NBB | sing | 1.48Å | 1.48Å | |
NBB | CBA | sing | 1.44Å | 1.44Å | |
CBA | CAY | sing | 1.40Å | 1.40Å | Aromatic |
CBA | CAX | doub | 1.40Å | 1.40Å | Aromatic |
CAY | CAS | doub | 1.41Å | 1.41Å | Aromatic |
CAS | OAT | sing | 1.36Å | 1.36Å | |
CAS | CAL | sing | 1.39Å | 1.39Å | Aromatic |
OAT | CAU | sing | 1.44Å | 1.44Å | |
CAX | CAR | sing | 1.40Å | 1.40Å | Aromatic |
CAR | CAL | doub | 1.41Å | 1.41Å | Aromatic |
CAL | NAH | sing | 1.35Å | 1.35Å | |
NAH | C2 | sing | 1.35Å | 1.35Å | |
C2 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
C2 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
N3 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
N1 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | CL5 | sing | 1.74Å | 1.74Å | |
C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C4 | NAE | sing | 1.35Å | 1.35Å | |
NAE | CAJ | sing | 1.35Å | 1.35Å | |
CAJ | CAQ | sing | 1.41Å | 1.41Å | Aromatic |
CAJ | CAP | doub | 1.41Å | 1.41Å | Aromatic |
CAQ | CAW | doub | 1.38Å | 1.38Å | Aromatic |
CAW | CAZ | sing | 1.40Å | 1.40Å | Aromatic |
CAZ | CAV | doub | 1.39Å | 1.39Å | Aromatic |
CAV | CAP | sing | 1.39Å | 1.39Å | Aromatic |
CAP | CAO | sing | 1.53Å | 1.53Å | |
CAO | OAI | doub | 1.22Å | 1.22Å | |
CAO | NAN | sing | 1.34Å | 1.34Å | |
NAN | CAM | sing | 1.47Å | 1.47Å | |
CBC | HBC1 | sing | 1.10Å | 1.10Å | |
CBC | HBC2 | sing | 1.10Å | 1.10Å | |
CBE | HBE1 | sing | 1.10Å | 1.10Å | |
CBE | HBE2 | sing | 1.10Å | 1.10Å | |
CBF | HBF1 | sing | 1.10Å | 1.10Å | |
CBF | HBF2 | sing | 1.10Å | 1.10Å | |
CBD | HBD1 | sing | 1.10Å | 1.10Å | |
CBD | HBD2 | sing | 1.10Å | 1.10Å | |
CAY | HAY | sing | 1.08Å | 1.08Å | |
CAX | HAX | sing | 1.08Å | 1.08Å | |
CAU | HAU1 | sing | 1.10Å | 1.10Å | |
CAU | HAU2 | sing | 1.10Å | 1.10Å | |
CAU | HAU3 | sing | 1.10Å | 1.10Å | |
CAR | HAR | sing | 1.08Å | 1.08Å | |
NAH | HAH | sing | 1.00Å | 1.00Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
NAE | HAE | sing | 1.00Å | 1.00Å | |
CAQ | HAQ | sing | 1.08Å | 1.08Å | |
CAW | HAW | sing | 1.08Å | 1.08Å | |
CAZ | HAZ | sing | 1.08Å | 1.08Å | |
CAV | HAV | sing | 1.08Å | 1.08Å | |
NAN | HAN | sing | 1.00Å | 1.00Å | |
CAM | HAM1 | sing | 1.10Å | 1.10Å | |
CAM | HAM2 | sing | 1.10Å | 1.10Å | |
CAM | HAM3 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CBE | CBC | NBB | 112.1° | 112.1° |
CBC | CBE | OBG | 110.3° | 110.3° |
CBE | CBC | HBC1 | 108.6° | 108.6° |
CBE | CBC | HBC2 | 108.0° | 108.0° |
CBC | CBE | HBE1 | 109.2° | 109.2° |
CBC | CBE | HBE2 | 109.0° | 109.0° |
CBC | NBB | CBD | 120.0° | 120.0° |
CBC | NBB | CBA | 120.5° | 120.5° |
NBB | CBC | HBC1 | 108.6° | 108.6° |
NBB | CBC | HBC2 | 108.0° | 108.0° |
CBE | OBG | CBF | 110.6° | 110.6° |
OBG | CBE | HBE1 | 109.2° | 109.2° |
OBG | CBE | HBE2 | 109.0° | 109.0° |
OBG | CBF | CBD | 113.1° | 113.1° |
OBG | CBF | HBF1 | 108.3° | 108.3° |
OBG | CBF | HBF2 | 107.5° | 107.5° |
CBF | CBD | NBB | 114.4° | 114.4° |
CBD | CBF | HBF1 | 108.3° | 108.3° |
CBD | CBF | HBF2 | 107.5° | 107.5° |
CBF | CBD | HBD1 | 107.9° | 107.9° |
CBF | CBD | HBD2 | 106.7° | 106.7° |
CBD | NBB | CBA | 119.5° | 119.5° |
NBB | CBD | HBD1 | 107.8° | 107.8° |
NBB | CBD | HBD2 | 106.7° | 106.7° |
NBB | CBA | CAY | 121.8° | 121.8° |
NBB | CBA | CAX | 119.6° | 119.6° |
CAY | CBA | CAX | 118.5° | 118.5° |
CBA | CAY | CAS | 121.4° | 121.4° |
CBA | CAY | HAY | 119.3° | 119.3° |
CBA | CAX | CAR | 120.0° | 120.0° |
CBA | CAX | HAX | 120.0° | 120.0° |
CAY | CAS | OAT | 123.4° | 123.4° |
CAY | CAS | CAL | 120.0° | 120.0° |
CAS | CAY | HAY | 119.3° | 119.3° |
OAT | CAS | CAL | 116.6° | 116.6° |
CAS | OAT | CAU | 111.2° | 111.2° |
CAS | CAL | CAR | 118.7° | 118.7° |
CAS | CAL | NAH | 116.9° | 116.9° |
OAT | CAU | HAU1 | 109.5° | 109.5° |
OAT | CAU | HAU2 | 109.5° | 109.4° |
OAT | CAU | HAU3 | 109.4° | 109.4° |
CAX | CAR | CAL | 121.4° | 121.4° |
CAR | CAX | HAX | 120.0° | 120.0° |
CAX | CAR | HAR | 119.3° | 119.3° |
CAR | CAL | NAH | 124.4° | 124.4° |
CAL | CAR | HAR | 119.3° | 119.3° |
CAL | NAH | C2 | 126.0° | 126.0° |
CAL | NAH | HAH | 117.0° | 117.0° |
NAH | C2 | N3 | 122.2° | 122.2° |
NAH | C2 | N1 | 118.9° | 118.9° |
C2 | NAH | HAH | 117.0° | 117.0° |
N3 | C2 | N1 | 118.9° | 118.9° |
C2 | N3 | C4 | 123.6° | 123.6° |
C2 | N1 | C6 | 120.9° | 120.9° |
N3 | C4 | C5 | 116.9° | 116.9° |
N3 | C4 | NAE | 122.7° | 122.7° |
N1 | C6 | C5 | 121.5° | 121.5° |
N1 | C6 | H6 | 119.3° | 119.3° |
C6 | C5 | CL5 | 120.3° | 120.3° |
C6 | C5 | C4 | 118.0° | 118.0° |
C5 | C6 | H6 | 119.2° | 119.2° |
CL5 | C5 | C4 | 121.6° | 121.6° |
C5 | C4 | NAE | 120.3° | 120.3° |
C4 | NAE | CAJ | 127.7° | 127.7° |
C4 | NAE | HAE | 116.1° | 116.1° |
NAE | CAJ | CAQ | 119.2° | 119.2° |
NAE | CAJ | CAP | 122.5° | 122.5° |
CAJ | NAE | HAE | 116.2° | 116.2° |
CAQ | CAJ | CAP | 118.3° | 118.3° |
CAJ | CAQ | CAW | 121.8° | 121.8° |
CAJ | CAQ | HAQ | 119.1° | 119.1° |
CAJ | CAP | CAV | 119.5° | 119.5° |
CAJ | CAP | CAO | 122.8° | 122.8° |
CAQ | CAW | CAZ | 119.3° | 119.3° |
CAW | CAQ | HAQ | 119.1° | 119.1° |
CAQ | CAW | HAW | 120.3° | 120.3° |
CAW | CAZ | CAV | 119.6° | 119.6° |
CAZ | CAW | HAW | 120.3° | 120.3° |
CAW | CAZ | HAZ | 120.2° | 120.2° |
CAZ | CAV | CAP | 121.4° | 121.4° |
CAV | CAZ | HAZ | 120.2° | 120.2° |
CAZ | CAV | HAV | 119.3° | 119.3° |
CAV | CAP | CAO | 117.7° | 117.7° |
CAP | CAV | HAV | 119.3° | 119.3° |
CAP | CAO | OAI | 119.8° | 119.8° |
CAP | CAO | NAN | 115.8° | 115.8° |
OAI | CAO | NAN | 124.4° | 124.4° |
CAO | NAN | CAM | 118.2° | 118.2° |
CAO | NAN | HAN | 120.9° | 120.9° |
CAM | NAN | HAN | 120.9° | 120.9° |
NAN | CAM | HAM1 | 109.5° | 109.5° |
NAN | CAM | HAM2 | 109.5° | 109.5° |
NAN | CAM | HAM3 | 109.4° | 109.4° |
HBC1 | CBC | HBC2 | 111.6° | 111.6° |
HBE1 | CBE | HBE2 | 110.1° | 110.1° |
HBF1 | CBF | HBF2 | 112.3° | 112.3° |
HBD1 | CBD | HBD2 | 113.4° | 113.4° |
HAU1 | CAU | HAU2 | 109.5° | 109.5° |
HAU1 | CAU | HAU3 | 109.5° | 109.5° |
HAU2 | CAU | HAU3 | 109.5° | 109.5° |
HAM1 | CAM | HAM2 | 109.5° | 109.5° |
HAM1 | CAM | HAM3 | 109.5° | 109.4° |
HAM2 | CAM | HAM3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CBE | CBC | NBB | HBC1 | 120.0° | 120.0° |
CBE | CBC | NBB | HBC2 | 118.9° | 118.9° |
CBC | CBE | OBG | HBE1 | 120.0° | 120.0° |
CBC | CBE | OBG | HBE2 | 119.6° | 119.6° |
CBC | CBE | OBG | CBF | 67.1° | 67.1° |
CBE | CBC | NBB | CBD | 27.7° | 27.7° |
CBE | CBC | NBB | CBA | 151.3° | 151.3° |
CBE | CBC | HBC1 | HBC2 | 118.9° | 118.9° |
CBC | CBE | HBE1 | HBE2 | 119.7° | 119.7° |
NBB | CBC | CBE | OBG | 49.2° | 49.2° |
CBC | NBB | CBD | CBF | 21.5° | 21.5° |
CBC | NBB | CBD | CBA | 179.1° | 179.1° |
CBC | NBB | CBA | CAY | 2.9° | 2.9° |
CBC | NBB | CBA | CAX | 178.2° | 178.2° |
NBB | CBC | HBC1 | HBC2 | 118.9° | 118.9° |
NBB | CBC | CBE | HBE1 | 70.8° | 70.8° |
NBB | CBC | CBE | HBE2 | 168.9° | 168.9° |
CBC | NBB | CBD | HBD1 | 141.5° | 141.5° |
CBC | NBB | CBD | HBD2 | 96.3° | 96.3° |
CBE | OBG | CBF | CBD | 60.6° | 60.6° |
OBG | CBE | CBC | HBC1 | 70.7° | 70.7° |
OBG | CBE | CBC | HBC2 | 168.1° | 168.1° |
OBG | CBE | HBE1 | HBE2 | 119.7° | 119.7° |
CBE | OBG | CBF | HBF1 | 59.4° | 59.4° |
CBE | OBG | CBF | HBF2 | 179.0° | 179.0° |
OBG | CBF | CBD | HBF1 | 120.0° | 120.0° |
OBG | CBF | CBD | HBF2 | 118.4° | 118.4° |
OBG | CBF | CBD | NBB | 36.4° | 36.4° |
CBF | OBG | CBE | HBE1 | 52.9° | 52.9° |
CBF | OBG | CBE | HBE2 | 173.3° | 173.3° |
OBG | CBF | HBF1 | HBF2 | 118.6° | 118.6° |
OBG | CBF | CBD | HBD1 | 156.4° | 156.4° |
OBG | CBF | CBD | HBD2 | 81.4° | 81.4° |
CBF | CBD | NBB | HBD1 | 120.0° | 120.0° |
CBF | CBD | NBB | HBD2 | 117.8° | 117.8° |
CBF | CBD | NBB | CBA | 157.5° | 157.5° |
CBD | CBF | HBF1 | HBF2 | 118.5° | 118.5° |
CBF | CBD | HBD1 | HBD2 | 118.0° | 118.0° |
CBD | NBB | CBA | CAY | 176.2° | 176.2° |
CBD | NBB | CBA | CAX | 2.7° | 2.7° |
CBD | NBB | CBC | HBC1 | 92.3° | 92.2° |
CBD | NBB | CBC | HBC2 | 146.6° | 146.6° |
NBB | CBD | CBF | HBF1 | 83.6° | 83.6° |
NBB | CBD | CBF | HBF2 | 154.9° | 154.9° |
NBB | CBD | HBD1 | HBD2 | 118.0° | 118.0° |
NBB | CBA | CAY | CAX | 178.9° | 178.9° |
NBB | CBA | CAY | CAS | 179.5° | 179.5° |
NBB | CBA | CAX | CAR | 179.2° | 179.2° |
CBA | NBB | CBC | HBC1 | 88.7° | 88.7° |
CBA | NBB | CBC | HBC2 | 32.4° | 32.4° |
CBA | NBB | CBD | HBD1 | 37.5° | 37.5° |
CBA | NBB | CBD | HBD2 | 84.7° | 84.7° |
NBB | CBA | CAY | HAY | 0.5° | 0.5° |
NBB | CBA | CAX | HAX | 0.8° | 0.8° |
CBA | CAY | CAS | HAY | 180.0° | 180.0° |
CBA | CAY | CAS | OAT | 179.5° | 179.5° |
CBA | CAY | CAS | CAL | 1.0° | 1.0° |
CAY | CBA | CAX | CAR | 1.9° | 1.9° |
CAY | CBA | CAX | HAX | 178.1° | 178.1° |
CAX | CBA | CAY | CAS | 1.6° | 1.6° |
CBA | CAX | CAR | HAX | 180.0° | 180.0° |
CBA | CAX | CAR | CAL | 1.7° | 1.7° |
CAX | CBA | CAY | HAY | 178.4° | 178.4° |
CBA | CAX | CAR | HAR | 178.2° | 178.2° |
CAY | CAS | OAT | CAL | 179.5° | 179.5° |
CAY | CAS | OAT | CAU | 4.3° | 4.3° |
CAY | CAS | CAL | CAR | 0.8° | 0.8° |
CAY | CAS | CAL | NAH | 179.8° | 179.8° |
OAT | CAS | CAL | CAR | 179.7° | 179.7° |
OAT | CAS | CAL | NAH | 0.3° | 0.3° |
OAT | CAS | CAY | HAY | 0.5° | 0.5° |
CAS | OAT | CAU | HAU1 | 69.3° | 69.3° |
CAS | OAT | CAU | HAU2 | 50.7° | 50.7° |
CAS | OAT | CAU | HAU3 | 170.6° | 170.6° |
CAL | CAS | OAT | CAU | 176.2° | 176.2° |
CAS | CAL | CAR | CAX | 1.2° | 1.2° |
CAS | CAL | CAR | NAH | 179.4° | 179.4° |
CAS | CAL | NAH | C2 | 143.0° | 143.0° |
CAL | CAS | CAY | HAY | 179.0° | 179.0° |
CAS | CAL | CAR | HAR | 178.8° | 178.8° |
CAS | CAL | NAH | HAH | 37.0° | 37.0° |
OAT | CAU | HAU1 | HAU2 | 120.0° | 119.9° |
OAT | CAU | HAU1 | HAU3 | 120.0° | 120.0° |
OAT | CAU | HAU2 | HAU3 | 119.9° | 119.9° |
CAX | CAR | CAL | HAR | 180.0° | 180.0° |
CAX | CAR | CAL | NAH | 179.5° | 179.5° |
CAR | CAL | NAH | C2 | 37.6° | 37.6° |
CAL | CAR | CAX | HAX | 178.3° | 178.3° |
CAR | CAL | NAH | HAH | 142.4° | 142.4° |
CAL | NAH | C2 | HAH | 180.0° | 180.0° |
CAL | NAH | C2 | N3 | 3.6° | 3.6° |
CAL | NAH | C2 | N1 | 177.1° | 177.1° |
NAH | CAL | CAR | HAR | 0.6° | 0.6° |
NAH | C2 | N3 | N1 | 179.3° | 179.3° |
NAH | C2 | N3 | C4 | 177.2° | 177.2° |
NAH | C2 | N1 | C6 | 179.5° | 179.5° |
N3 | C2 | N1 | C6 | 0.2° | 0.2° |
C2 | N3 | C4 | C5 | 3.3° | 3.3° |
C2 | N3 | C4 | NAE | 177.6° | 177.6° |
N3 | C2 | NAH | HAH | 176.4° | 176.4° |
N1 | C2 | N3 | C4 | 2.1° | 2.1° |
C2 | N1 | C6 | C5 | 1.0° | 1.0° |
N1 | C2 | NAH | HAH | 2.9° | 2.9° |
C2 | N1 | C6 | H6 | 179.0° | 179.0° |
N3 | C4 | C5 | C6 | 2.3° | 2.3° |
N3 | C4 | C5 | CL5 | 178.8° | 178.8° |
N3 | C4 | C5 | NAE | 179.1° | 179.1° |
N3 | C4 | NAE | CAJ | 6.4° | 6.4° |
N3 | C4 | NAE | HAE | 173.5° | 173.5° |
N1 | C6 | C5 | H6 | 180.0° | 180.0° |
N1 | C6 | C5 | CL5 | 179.2° | 179.2° |
N1 | C6 | C5 | C4 | 0.3° | 0.3° |
C6 | C5 | CL5 | C4 | 178.9° | 178.9° |
C6 | C5 | C4 | NAE | 178.6° | 178.6° |
CL5 | C5 | C4 | NAE | 0.3° | 0.3° |
CL5 | C5 | C6 | H6 | 0.8° | 0.8° |
C5 | C4 | NAE | CAJ | 174.5° | 174.5° |
C4 | C5 | C6 | H6 | 179.7° | 179.7° |
C5 | C4 | NAE | HAE | 5.5° | 5.5° |
C4 | NAE | CAJ | HAE | 180.0° | 180.0° |
C4 | NAE | CAJ | CAQ | 56.8° | 56.8° |
C4 | NAE | CAJ | CAP | 125.2° | 125.2° |
NAE | CAJ | CAQ | CAP | 178.1° | 178.1° |
NAE | CAJ | CAQ | CAW | 179.9° | 179.9° |
NAE | CAJ | CAP | CAV | 178.3° | 178.3° |
NAE | CAJ | CAP | CAO | 1.4° | 1.4° |
NAE | CAJ | CAQ | HAQ | 0.1° | 0.1° |
CAJ | CAQ | CAW | HAQ | 180.0° | 180.0° |
CAJ | CAQ | CAW | CAZ | 2.4° | 2.4° |
CAQ | CAJ | CAP | CAV | 0.3° | 0.3° |
CAQ | CAJ | CAP | CAO | 179.3° | 179.3° |
CAQ | CAJ | NAE | HAE | 123.2° | 123.2° |
CAJ | CAQ | CAW | HAW | 177.6° | 177.6° |
CAP | CAJ | CAQ | CAW | 1.8° | 1.8° |
CAJ | CAP | CAV | CAZ | 0.6° | 0.6° |
CAJ | CAP | CAV | CAO | 179.7° | 179.7° |
CAJ | CAP | CAO | OAI | 24.8° | 24.8° |
CAJ | CAP | CAO | NAN | 153.8° | 153.8° |
CAP | CAJ | NAE | HAE | 54.8° | 54.8° |
CAP | CAJ | CAQ | HAQ | 178.2° | 178.2° |
CAJ | CAP | CAV | HAV | 179.4° | 179.4° |
CAQ | CAW | CAZ | HAW | 180.0° | 180.0° |
CAQ | CAW | CAZ | CAV | 1.4° | 1.4° |
CAQ | CAW | CAZ | HAZ | 178.6° | 178.6° |
CAW | CAZ | CAV | HAZ | 180.0° | 180.0° |
CAW | CAZ | CAV | CAP | 0.0° | 0.0° |
CAZ | CAW | CAQ | HAQ | 177.7° | 177.7° |
CAW | CAZ | CAV | HAV | 180.0° | 180.0° |
CAZ | CAV | CAP | HAV | 180.0° | 180.0° |
CAZ | CAV | CAP | CAO | 179.7° | 179.7° |
CAV | CAZ | CAW | HAW | 178.6° | 178.6° |
CAV | CAP | CAO | OAI | 154.9° | 154.9° |
CAV | CAP | CAO | NAN | 26.5° | 26.5° |
CAP | CAV | CAZ | HAZ | 179.9° | 179.9° |
CAP | CAO | OAI | NAN | 178.5° | 178.5° |
CAP | CAO | NAN | CAM | 178.1° | 178.1° |
CAO | CAP | CAV | HAV | 0.3° | 0.3° |
CAP | CAO | NAN | HAN | 1.8° | 1.9° |
OAI | CAO | NAN | CAM | 3.3° | 3.3° |
OAI | CAO | NAN | HAN | 176.7° | 176.7° |
CAO | NAN | CAM | HAN | 180.0° | 180.0° |
CAO | NAN | CAM | HAM1 | 38.2° | 38.1° |
CAO | NAN | CAM | HAM2 | 158.2° | 158.2° |
CAO | NAN | CAM | HAM3 | 81.8° | 81.8° |
NAN | CAM | HAM1 | HAM2 | 120.0° | 120.0° |
NAN | CAM | HAM1 | HAM3 | 120.0° | 120.0° |
NAN | CAM | HAM2 | HAM3 | 120.0° | 120.0° |
HBC1 | CBC | CBE | HBE1 | 169.3° | 169.3° |
HBC1 | CBC | CBE | HBE2 | 48.9° | 48.9° |
HBC2 | CBC | CBE | HBE1 | 48.1° | 48.1° |
HBC2 | CBC | CBE | HBE2 | 72.2° | 72.2° |
HBF1 | CBF | CBD | HBD1 | 36.4° | 36.4° |
HBF1 | CBF | CBD | HBD2 | 158.6° | 158.6° |
HBF2 | CBF | CBD | HBD1 | 85.2° | 85.2° |
HBF2 | CBF | CBD | HBD2 | 37.1° | 37.1° |
HAX | CAX | CAR | HAR | 1.8° | 1.8° |
HAU1 | CAU | HAU2 | HAU3 | 120.1° | 120.1° |
HAQ | CAQ | CAW | HAW | 2.4° | 2.4° |
HAW | CAW | CAZ | HAZ | 1.4° | 1.4° |
HAZ | CAZ | CAV | HAV | 0.1° | 0.1° |
HAN | NAN | CAM | HAM1 | 141.8° | 141.9° |
HAN | NAN | CAM | HAM2 | 21.8° | 21.9° |
HAN | NAN | CAM | HAM3 | 98.2° | 98.2° |
HAM1 | CAM | HAM2 | HAM3 | 120.0° | 120.0° |