KGW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CBC | CBE | sing | 1.53Å | 1.54Å | |
CBC | NBB | sing | 1.47Å | 1.49Å | |
CBE | OBG | sing | 1.43Å | 1.48Å | |
OBG | CBF | sing | 1.43Å | 1.42Å | |
CBF | CBD | sing | 1.53Å | 1.54Å | |
CBD | NBB | sing | 1.47Å | 1.49Å | |
NBB | CBA | sing | 1.40Å | 1.46Å | |
CBA | CAY | sing | 1.39Å | 1.41Å | Aromatic |
CBA | CAX | doub | 1.39Å | 1.40Å | Aromatic |
CAY | CAS | doub | 1.38Å | 1.41Å | Aromatic |
CAS | OAT | sing | 1.36Å | 1.35Å | |
CAS | CAL | sing | 1.39Å | 1.39Å | Aromatic |
OAT | CAU | sing | 1.43Å | 1.52Å | |
CAX | CAR | sing | 1.38Å | 1.40Å | Aromatic |
CAR | CAL | doub | 1.39Å | 1.39Å | Aromatic |
CAL | NAH | sing | 1.40Å | 1.36Å | |
NAH | C2 | sing | 1.38Å | 1.36Å | |
C2 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
C2 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
C6 | NAQ | doub | 1.32Å | 1.34Å | Aromatic |
C4 | NAE | sing | 1.38Å | 1.33Å | |
C4 | NAQ | sing | 1.33Å | 1.33Å | Aromatic |
NAE | CAJ | sing | 1.39Å | 1.34Å | |
CAJ | CAQ | sing | 1.39Å | 1.41Å | Aromatic |
CAJ | CAP | doub | 1.40Å | 1.41Å | Aromatic |
CAQ | CAW | doub | 1.38Å | 1.38Å | Aromatic |
CAW | CAZ | sing | 1.39Å | 1.41Å | Aromatic |
CAZ | CAV | doub | 1.38Å | 1.40Å | Aromatic |
CAV | CAP | sing | 1.40Å | 1.40Å | Aromatic |
CAP | CAO | sing | 1.47Å | 1.54Å | |
CAO | OAI | doub | 1.22Å | 1.25Å | |
CAO | NAN | sing | 1.35Å | 1.35Å | |
NAN | CAM | sing | 1.47Å | 1.49Å | |
CBC | HBC1 | sing | 1.09Å | 1.10Å | |
CBC | HBC2 | sing | 1.09Å | 1.10Å | |
CBE | HBE1 | sing | 1.09Å | 1.10Å | |
CBE | HBE2 | sing | 1.09Å | 1.10Å | |
CBF | HBF1 | sing | 1.09Å | 1.10Å | |
CBF | HBF2 | sing | 1.09Å | 1.10Å | |
CBD | HBD1 | sing | 1.09Å | 1.10Å | |
CBD | HBD2 | sing | 1.09Å | 1.10Å | |
CAY | HAY | sing | 1.08Å | 1.08Å | |
CAX | HAX | sing | 1.08Å | 1.08Å | |
CAU | HAU1 | sing | 1.09Å | 1.10Å | |
CAU | HAU2 | sing | 1.09Å | 1.10Å | |
CAU | HAU3 | sing | 1.09Å | 1.10Å | |
CAR | HAR | sing | 1.08Å | 1.08Å | |
NAH | HAH | sing | 0.97Å | 1.00Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
NAE | HAE | sing | 0.97Å | 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 | 0.97Å | 1.00Å | |
CAM | HAM1 | sing | 1.09Å | 1.10Å | |
CAM | HAM2 | sing | 1.09Å | 1.10Å | |
CAM | HAM3 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CBE | CBC | NBB | 113.4° | 109.3° |
CBC | CBE | OBG | 112.3° | 109.3° |
CBE | CBC | HBC1 | 108.5° | 109.5° |
CBE | CBC | HBC2 | 108.5° | 109.5° |
CBC | CBE | HBE1 | 108.7° | 109.5° |
CBC | CBE | HBE2 | 108.8° | 109.5° |
CBC | NBB | CBD | 123.7° | 110.7° |
CBC | NBB | CBA | 117.5° | 111.0° |
NBB | CBC | HBC1 | 108.5° | 109.5° |
NBB | CBC | HBC2 | 108.4° | 109.5° |
CBE | OBG | CBF | 117.0° | 113.8° |
OBG | CBE | HBE1 | 108.8° | 109.5° |
OBG | CBE | HBE2 | 108.7° | 109.5° |
OBG | CBF | CBD | 110.4° | 109.3° |
OBG | CBF | HBF1 | 109.3° | 109.5° |
OBG | CBF | HBF2 | 109.3° | 109.5° |
CBF | CBD | NBB | 115.2° | 109.2° |
CBD | CBF | HBF1 | 109.2° | 109.5° |
CBD | CBF | HBF2 | 109.2° | 109.5° |
CBF | CBD | HBD1 | 108.0° | 109.5° |
CBF | CBD | HBD2 | 108.0° | 109.5° |
CBD | NBB | CBA | 118.4° | 111.0° |
NBB | CBD | HBD1 | 108.0° | 109.5° |
NBB | CBD | HBD2 | 108.0° | 109.5° |
NBB | CBA | CAY | 121.5° | 120.0° |
NBB | CBA | CAX | 119.4° | 120.0° |
CAY | CBA | CAX | 119.0° | 120.0° |
CBA | CAY | CAS | 119.4° | 119.9° |
CBA | CAY | HAY | 120.3° | 120.1° |
CBA | CAX | CAR | 120.2° | 120.1° |
CBA | CAX | HAX | 119.9° | 120.0° |
CAY | CAS | OAT | 122.0° | 120.1° |
CAY | CAS | CAL | 121.4° | 119.9° |
CAS | CAY | HAY | 120.3° | 120.0° |
OAT | CAS | CAL | 116.6° | 120.0° |
CAS | OAT | CAU | 109.6° | 117.0° |
CAS | CAL | CAR | 118.7° | 119.9° |
CAS | CAL | NAH | 117.5° | 120.1° |
OAT | CAU | HAU1 | 109.5° | 109.4° |
OAT | CAU | HAU2 | 109.4° | 109.5° |
OAT | CAU | HAU3 | 109.5° | 109.5° |
CAX | CAR | CAL | 121.3° | 120.1° |
CAR | CAX | HAX | 119.9° | 119.9° |
CAX | CAR | HAR | 119.3° | 120.0° |
CAR | CAL | NAH | 123.9° | 120.0° |
CAL | CAR | HAR | 119.4° | 120.0° |
CAL | NAH | C2 | 128.2° | 120.0° |
CAL | NAH | HAH | 115.9° | 120.0° |
NAH | C2 | N3 | 122.4° | 120.1° |
NAH | C2 | N1 | 119.1° | 120.0° |
C2 | NAH | HAH | 115.9° | 120.0° |
N3 | C2 | N1 | 118.5° | 119.9° |
C2 | N3 | C4 | 120.8° | 119.9° |
C2 | N1 | C6 | 120.6° | 120.1° |
N3 | C4 | NAE | 121.9° | 120.1° |
N3 | C4 | NAQ | 120.3° | 119.9° |
N1 | C6 | NAQ | 120.2° | 120.2° |
N1 | C6 | H6 | 119.9° | 119.9° |
C6 | NAQ | C4 | 119.6° | 120.1° |
NAQ | C6 | H6 | 119.9° | 119.9° |
NAE | C4 | NAQ | 117.7° | 120.0° |
C4 | NAE | CAJ | 126.1° | 120.0° |
C4 | NAE | HAE | 117.0° | 120.0° |
NAE | CAJ | CAQ | 117.4° | 120.2° |
NAE | CAJ | CAP | 121.2° | 120.1° |
CAJ | NAE | HAE | 116.9° | 120.0° |
CAQ | CAJ | CAP | 121.3° | 119.7° |
CAJ | CAQ | CAW | 119.5° | 120.0° |
CAJ | CAQ | HAQ | 120.2° | 120.0° |
CAJ | CAP | CAV | 118.8° | 119.6° |
CAJ | CAP | CAO | 123.8° | 120.3° |
CAQ | CAW | CAZ | 119.6° | 120.4° |
CAW | CAQ | HAQ | 120.2° | 120.0° |
CAQ | CAW | HAW | 120.2° | 119.7° |
CAW | CAZ | CAV | 121.0° | 120.4° |
CAZ | CAW | HAW | 120.2° | 119.9° |
CAW | CAZ | HAZ | 119.5° | 119.8° |
CAZ | CAV | CAP | 119.6° | 119.9° |
CAV | CAZ | HAZ | 119.5° | 119.8° |
CAZ | CAV | HAV | 120.2° | 120.0° |
CAV | CAP | CAO | 117.3° | 120.2° |
CAP | CAV | HAV | 120.2° | 120.1° |
CAP | CAO | OAI | 121.9° | 120.0° |
CAP | CAO | NAN | 114.3° | 120.0° |
OAI | CAO | NAN | 123.4° | 120.0° |
CAO | NAN | CAM | 117.7° | 120.0° |
CAO | NAN | HAN | 121.2° | 120.0° |
CAM | NAN | HAN | 121.1° | 120.0° |
NAN | CAM | HAM1 | 109.5° | 109.5° |
NAN | CAM | HAM2 | 109.5° | 109.4° |
NAN | CAM | HAM3 | 109.5° | 109.5° |
HBC1 | CBC | HBC2 | 109.5° | 109.5° |
HBE1 | CBE | HBE2 | 109.5° | 109.5° |
HBF1 | CBF | HBF2 | 109.4° | 109.5° |
HBD1 | CBD | HBD2 | 109.5° | 109.6° |
HAU1 | CAU | HAU2 | 109.5° | 109.5° |
HAU1 | CAU | HAU3 | 109.4° | 109.5° |
HAU2 | CAU | HAU3 | 109.5° | 109.5° |
HAM1 | CAM | HAM2 | 109.5° | 109.5° |
HAM1 | CAM | HAM3 | 109.4° | 109.6° |
HAM2 | CAM | HAM3 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CBE | CBC | NBB | HBC1 | 120.6° | 119.9° |
CBE | CBC | NBB | HBC2 | 120.6° | 120.0° |
CBC | CBE | OBG | HBE1 | 120.4° | 120.0° |
CBC | CBE | OBG | HBE2 | 120.4° | 119.9° |
CBC | CBE | OBG | CBF | 57.3° | 58.6° |
CBE | CBC | NBB | CBD | 13.6° | 58.7° |
CBE | CBC | NBB | CBA | 174.0° | 177.6° |
CBE | CBC | HBC1 | HBC2 | 118.2° | 120.1° |
CBC | CBE | HBE1 | HBE2 | 118.7° | 120.1° |
NBB | CBC | CBE | OBG | 30.8° | 56.9° |
CBC | NBB | CBD | CBF | 15.8° | 58.6° |
CBC | NBB | CBD | CBA | 172.4° | 123.7° |
CBC | NBB | CBA | CAY | 7.0° | 180.0° |
CBC | NBB | CBA | CAX | 169.9° | 0.3° |
NBB | CBC | HBC1 | HBC2 | 118.2° | 120.1° |
NBB | CBC | CBE | HBE1 | 151.3° | 176.8° |
NBB | CBC | CBE | HBE2 | 89.6° | 63.1° |
CBC | NBB | CBD | HBD1 | 105.1° | 61.3° |
CBC | NBB | CBD | HBD2 | 136.6° | 178.5° |
CBE | OBG | CBF | CBD | 58.6° | 58.6° |
OBG | CBE | CBC | HBC1 | 151.4° | 176.8° |
OBG | CBE | CBC | HBC2 | 89.7° | 63.1° |
OBG | CBE | HBE1 | HBE2 | 118.7° | 120.1° |
CBE | OBG | CBF | HBF1 | 178.8° | 178.6° |
CBE | OBG | CBF | HBF2 | 61.5° | 61.3° |
OBG | CBF | CBD | HBF1 | 120.2° | 120.0° |
OBG | CBF | CBD | HBF2 | 120.2° | 119.9° |
OBG | CBF | CBD | NBB | 35.6° | 56.8° |
CBF | OBG | CBE | HBE1 | 177.7° | 178.6° |
CBF | OBG | CBE | HBE2 | 63.1° | 61.3° |
OBG | CBF | HBF1 | HBF2 | 119.6° | 120.0° |
OBG | CBF | CBD | HBD1 | 85.3° | 63.1° |
OBG | CBF | CBD | HBD2 | 156.4° | 176.7° |
CBF | CBD | NBB | HBD1 | 120.8° | 119.9° |
CBF | CBD | NBB | HBD2 | 120.8° | 119.9° |
CBF | CBD | NBB | CBA | 171.9° | 177.6° |
CBD | CBF | HBF1 | HBF2 | 119.5° | 120.2° |
CBF | CBD | HBD1 | HBD2 | 117.4° | 120.1° |
CBD | NBB | CBA | CAY | 179.9° | 56.4° |
CBD | NBB | CBA | CAX | 3.0° | 123.9° |
CBD | NBB | CBC | HBC1 | 134.2° | 178.6° |
CBD | NBB | CBC | HBC2 | 107.0° | 61.3° |
NBB | CBD | CBF | HBF1 | 155.8° | 176.8° |
NBB | CBD | CBF | HBF2 | 84.6° | 63.1° |
NBB | CBD | HBD1 | HBD2 | 117.4° | 120.1° |
NBB | CBA | CAY | CAX | 176.9° | 179.6° |
NBB | CBA | CAY | CAS | 178.2° | 180.0° |
NBB | CBA | CAX | CAR | 178.7° | 179.9° |
CBA | NBB | CBC | HBC1 | 53.4° | 57.7° |
CBA | NBB | CBC | HBC2 | 65.4° | 62.4° |
CBA | NBB | CBD | HBD1 | 67.3° | 62.4° |
CBA | NBB | CBD | HBD2 | 51.1° | 57.7° |
NBB | CBA | CAY | HAY | 1.8° | 0.1° |
NBB | CBA | CAX | HAX | 1.3° | 0.0° |
CBA | CAY | CAS | HAY | 180.0° | 179.9° |
CBA | CAY | CAS | OAT | 178.4° | 180.0° |
CBA | CAY | CAS | CAL | 0.4° | 0.1° |
CAY | CBA | CAX | CAR | 1.7° | 0.3° |
CAY | CBA | CAX | HAX | 178.2° | 179.7° |
CAX | CBA | CAY | CAS | 1.3° | 0.4° |
CBA | CAX | CAR | HAX | 180.0° | 179.9° |
CBA | CAX | CAR | CAL | 1.3° | 0.1° |
CAX | CBA | CAY | HAY | 178.7° | 179.7° |
CBA | CAX | CAR | HAR | 178.7° | 180.0° |
CAY | CAS | OAT | CAL | 178.8° | 179.9° |
CAY | CAS | OAT | CAU | 4.4° | 0.1° |
CAY | CAS | CAL | CAR | 0.1° | 0.3° |
CAY | CAS | CAL | NAH | 179.1° | 179.9° |
OAT | CAS | CAL | CAR | 178.9° | 179.6° |
OAT | CAS | CAL | NAH | 0.3° | 0.0° |
OAT | CAS | CAY | HAY | 1.6° | 0.1° |
CAS | OAT | CAU | HAU1 | 180.0° | 60.0° |
CAS | OAT | CAU | HAU2 | 60.0° | 180.0° |
CAS | OAT | CAU | HAU3 | 60.0° | 60.0° |
CAL | CAS | OAT | CAU | 176.8° | 180.0° |
CAS | CAL | CAR | CAX | 0.4° | 0.4° |
CAS | CAL | CAR | NAH | 179.2° | 179.6° |
CAS | CAL | NAH | C2 | 149.3° | 144.9° |
CAL | CAS | CAY | HAY | 179.6° | 180.0° |
CAS | CAL | CAR | HAR | 179.6° | 179.7° |
CAS | CAL | NAH | HAH | 30.7° | 35.0° |
OAT | CAU | HAU1 | HAU2 | 120.0° | 120.0° |
OAT | CAU | HAU1 | HAU3 | 120.0° | 120.0° |
OAT | CAU | HAU2 | HAU3 | 120.0° | 120.0° |
CAX | CAR | CAL | HAR | 180.0° | 179.9° |
CAX | CAR | CAL | NAH | 179.6° | 180.0° |
CAR | CAL | NAH | C2 | 31.5° | 34.7° |
CAL | CAR | CAX | HAX | 178.7° | 180.0° |
CAR | CAL | NAH | HAH | 148.5° | 145.3° |
CAL | NAH | C2 | HAH | 180.0° | 180.0° |
CAL | NAH | C2 | N3 | 1.3° | 175.4° |
CAL | NAH | C2 | N1 | 178.9° | 4.3° |
NAH | CAL | CAR | HAR | 0.4° | 0.1° |
NAH | C2 | N3 | N1 | 179.8° | 179.7° |
NAH | C2 | N3 | C4 | 179.5° | 180.0° |
NAH | C2 | N1 | C6 | 179.7° | 180.0° |
N3 | C2 | N1 | C6 | 0.1° | 0.3° |
C2 | N3 | C4 | NAE | 176.5° | 180.0° |
C2 | N3 | C4 | NAQ | 1.1° | 0.1° |
N3 | C2 | NAH | HAH | 178.7° | 4.6° |
N1 | C2 | N3 | C4 | 0.7° | 0.3° |
C2 | N1 | C6 | NAQ | 0.5° | 0.1° |
N1 | C2 | NAH | HAH | 1.1° | 175.7° |
C2 | N1 | C6 | H6 | 179.5° | 179.9° |
N3 | C4 | NAQ | C6 | 0.8° | 0.2° |
N3 | C4 | NAE | NAQ | 177.7° | 179.9° |
N3 | C4 | NAE | CAJ | 2.5° | 174.0° |
N3 | C4 | NAE | HAE | 177.4° | 6.0° |
N1 | C6 | NAQ | H6 | 180.0° | 179.9° |
N1 | C6 | NAQ | C4 | 0.1° | 0.2° |
C6 | NAQ | C4 | NAE | 177.0° | 179.8° |
C4 | NAE | CAJ | HAE | 180.0° | 179.9° |
C4 | NAE | CAJ | CAQ | 50.6° | 25.4° |
C4 | NAE | CAJ | CAP | 133.1° | 154.8° |
NAQ | C4 | NAE | CAJ | 175.2° | 6.1° |
C4 | NAQ | C6 | H6 | 180.0° | 179.7° |
NAQ | C4 | NAE | HAE | 4.8° | 173.9° |
NAE | CAJ | CAQ | CAP | 176.2° | 179.8° |
NAE | CAJ | CAQ | CAW | 178.7° | 180.0° |
NAE | CAJ | CAP | CAV | 179.2° | 179.7° |
NAE | CAJ | CAP | CAO | 4.4° | 0.0° |
NAE | CAJ | CAQ | HAQ | 1.3° | 0.1° |
CAJ | CAQ | CAW | HAQ | 180.0° | 179.9° |
CAJ | CAQ | CAW | CAZ | 0.0° | 0.0° |
CAQ | CAJ | CAP | CAV | 3.1° | 0.4° |
CAQ | CAJ | CAP | CAO | 179.5° | 179.8° |
CAQ | CAJ | NAE | HAE | 129.4° | 154.6° |
CAJ | CAQ | CAW | HAW | 180.0° | 180.0° |
CAP | CAJ | CAQ | CAW | 2.4° | 0.2° |
CAJ | CAP | CAV | CAZ | 1.5° | 0.5° |
CAJ | CAP | CAV | CAO | 176.6° | 179.8° |
CAJ | CAP | CAO | OAI | 23.4° | 5.5° |
CAJ | CAP | CAO | NAN | 149.7° | 174.5° |
CAP | CAJ | NAE | HAE | 46.9° | 25.3° |
CAP | CAJ | CAQ | HAQ | 177.6° | 179.7° |
CAJ | CAP | CAV | HAV | 178.5° | 179.8° |
CAQ | CAW | CAZ | HAW | 180.0° | 180.0° |
CAQ | CAW | CAZ | CAV | 1.6° | 0.0° |
CAQ | CAW | CAZ | HAZ | 178.4° | 180.0° |
CAW | CAZ | CAV | HAZ | 180.0° | 180.0° |
CAW | CAZ | CAV | CAP | 0.9° | 0.2° |
CAZ | CAW | CAQ | HAQ | 180.0° | 180.0° |
CAW | CAZ | CAV | HAV | 179.2° | 180.0° |
CAZ | CAV | CAP | HAV | 180.0° | 179.7° |
CAZ | CAV | CAP | CAO | 178.1° | 179.7° |
CAV | CAZ | CAW | HAW | 178.4° | 180.0° |
CAV | CAP | CAO | OAI | 160.2° | 174.3° |
CAV | CAP | CAO | NAN | 26.7° | 5.7° |
CAP | CAV | CAZ | HAZ | 179.1° | 179.7° |
CAP | CAO | OAI | NAN | 172.4° | 180.0° |
CAP | CAO | NAN | CAM | 178.4° | 180.0° |
CAO | CAP | CAV | HAV | 1.9° | 0.0° |
CAP | CAO | NAN | HAN | 1.6° | 0.0° |
OAI | CAO | NAN | CAM | 8.7° | 0.0° |
OAI | CAO | NAN | HAN | 171.4° | 180.0° |
CAO | NAN | CAM | HAN | 180.0° | 179.9° |
CAO | NAN | CAM | HAM1 | 180.0° | 180.0° |
CAO | NAN | CAM | HAM2 | 60.0° | 60.0° |
CAO | NAN | CAM | HAM3 | 60.0° | 59.9° |
NAN | CAM | HAM1 | HAM2 | 120.0° | 120.0° |
NAN | CAM | HAM1 | HAM3 | 120.0° | 120.0° |
NAN | CAM | HAM2 | HAM3 | 120.0° | 119.9° |
HBC1 | CBC | CBE | HBE1 | 88.1° | 63.3° |
HBC1 | CBC | CBE | HBE2 | 31.0° | 56.8° |
HBC2 | CBC | CBE | HBE1 | 30.7° | 56.9° |
HBC2 | CBC | CBE | HBE2 | 149.9° | 176.9° |
HBF1 | CBF | CBD | HBD1 | 34.9° | 56.9° |
HBF1 | CBF | CBD | HBD2 | 83.4° | 63.3° |
HBF2 | CBF | CBD | HBD1 | 154.6° | 177.0° |
HBF2 | CBF | CBD | HBD2 | 36.3° | 56.8° |
HAX | CAX | CAR | HAR | 1.3° | 0.1° |
HAU1 | CAU | HAU2 | HAU3 | 120.0° | 120.1° |
HAQ | CAQ | CAW | HAW | 0.0° | 0.1° |
HAW | CAW | CAZ | HAZ | 1.6° | 0.1° |
HAZ | CAZ | CAV | HAV | 0.9° | 0.0° |
HAN | NAN | CAM | HAM1 | 0.0° | 0.1° |
HAN | NAN | CAM | HAM2 | 120.1° | 120.0° |
HAN | NAN | CAM | HAM3 | 119.9° | 120.0° |
HAM1 | CAM | HAM2 | HAM3 | 120.0° | 120.1° |