CWT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAA | CAF | sing | 1.53Å | 1.48Å | |
CAE | CAF | sing | 1.53Å | 1.50Å | |
CAF | NAG | sing | 1.46Å | 1.47Å | |
NAG | CAH | sing | 1.38Å | 1.47Å | |
CAH | NAI | doub | 1.31Å | 1.45Å | |
CAH | NAL | sing | 1.37Å | 1.45Å | |
NAI | CAJ | sing | 1.37Å | 1.43Å | |
CAJ | CAK | sing | 1.47Å | 1.48Å | |
CAJ | CAN | doub | 1.37Å | 1.41Å | |
CAK | NAL | sing | 1.35Å | 1.43Å | |
CAK | OAM | doub | 1.22Å | 1.22Å | |
NAL | C21 | sing | 1.46Å | 1.45Å | |
CAN | CAO | sing | 1.47Å | 1.53Å | |
CAO | CAP | sing | 1.40Å | 1.39Å | Aromatic |
CAO | CAT | doub | 1.40Å | 1.39Å | Aromatic |
CAP | CAQ | doub | 1.38Å | 1.44Å | Aromatic |
CAQ | CAR | sing | 1.40Å | 1.35Å | Aromatic |
CAQ | OAU | sing | 1.37Å | 1.38Å | |
CAR | CAS | doub | 1.39Å | 1.43Å | Aromatic |
CAR | OAW | sing | 1.36Å | 1.38Å | |
CAS | CAT | sing | 1.38Å | 1.40Å | Aromatic |
OAU | CAV | sing | 1.44Å | 1.38Å | |
CAV | OAW | sing | 1.44Å | 1.38Å | |
CAA | HAA1 | sing | 1.09Å | 1.10Å | |
CAA | HAA2 | sing | 1.09Å | 1.10Å | |
CAA | HAA3 | sing | 1.09Å | 1.10Å | |
CAF | HAF | sing | 1.09Å | 1.10Å | |
CAE | HAE1 | sing | 1.09Å | 1.10Å | |
CAE | HAE2 | sing | 1.09Å | 1.10Å | |
CAE | HAE3 | sing | 1.09Å | 1.10Å | |
NAG | HAG | sing | 0.97Å | 1.00Å | |
CAN | HAN | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C21 | H213 | sing | 1.09Å | 1.10Å | |
CAP | HAP | sing | 1.08Å | 1.08Å | |
CAT | HAT | sing | 1.08Å | 1.08Å | |
CAS | HAS | sing | 1.08Å | 1.08Å | |
CAV | HAV1 | sing | 1.09Å | 1.10Å | |
CAV | HAV2 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | CAF | CAE | 113.6° | 109.4° |
CAA | CAF | NAG | 113.7° | 109.5° |
CAF | CAA | HAA1 | 109.5° | 109.5° |
CAF | CAA | HAA2 | 109.5° | 109.5° |
CAF | CAA | HAA3 | 109.5° | 109.5° |
CAA | CAF | HAF | 104.9° | 109.4° |
CAE | CAF | NAG | 113.5° | 109.5° |
CAE | CAF | HAF | 104.7° | 109.4° |
CAF | CAE | HAE1 | 109.5° | 109.4° |
CAF | CAE | HAE2 | 109.5° | 109.4° |
CAF | CAE | HAE3 | 109.5° | 109.5° |
CAF | NAG | CAH | 120.2° | 120.0° |
NAG | CAF | HAF | 105.1° | 109.5° |
CAF | NAG | HAG | 119.9° | 120.0° |
NAG | CAH | NAI | 126.2° | 124.5° |
NAG | CAH | NAL | 126.0° | 124.4° |
CAH | NAG | HAG | 119.9° | 120.0° |
NAI | CAH | NAL | 107.8° | 111.1° |
CAH | NAI | CAJ | 108.9° | 109.2° |
CAH | NAL | CAK | 108.2° | 108.4° |
CAH | NAL | C21 | 125.8° | 125.8° |
NAI | CAJ | CAK | 107.0° | 105.8° |
NAI | CAJ | CAN | 126.6° | 127.1° |
CAK | CAJ | CAN | 126.4° | 127.1° |
CAJ | CAK | NAL | 108.1° | 105.5° |
CAJ | CAK | OAM | 126.4° | 127.2° |
CAJ | CAN | CAO | 124.4° | 120.0° |
CAJ | CAN | HAN | 117.8° | 120.0° |
NAL | CAK | OAM | 125.5° | 127.3° |
CAK | NAL | C21 | 125.9° | 125.8° |
NAL | C21 | H211 | 109.5° | 109.5° |
NAL | C21 | H212 | 109.5° | 109.5° |
NAL | C21 | H213 | 109.5° | 109.5° |
CAN | CAO | CAP | 121.0° | 120.1° |
CAN | CAO | CAT | 119.6° | 120.1° |
CAO | CAN | HAN | 117.8° | 120.0° |
CAP | CAO | CAT | 119.4° | 119.7° |
CAO | CAP | CAQ | 120.5° | 119.9° |
CAO | CAP | HAP | 119.8° | 120.1° |
CAO | CAT | CAS | 120.2° | 120.0° |
CAO | CAT | HAT | 119.9° | 120.0° |
CAP | CAQ | CAR | 120.0° | 120.0° |
CAP | CAQ | OAU | 131.4° | 131.4° |
CAQ | CAP | HAP | 119.7° | 120.1° |
CAR | CAQ | OAU | 108.5° | 108.5° |
CAQ | CAR | CAS | 119.7° | 120.1° |
CAQ | CAR | OAW | 108.5° | 108.6° |
CAQ | OAU | CAV | 107.0° | 105.5° |
CAS | CAR | OAW | 131.8° | 131.3° |
CAR | CAS | CAT | 120.1° | 120.3° |
CAR | CAS | HAS | 120.0° | 119.8° |
CAR | OAW | CAV | 107.4° | 105.6° |
CAS | CAT | HAT | 119.9° | 120.0° |
CAT | CAS | HAS | 120.0° | 119.9° |
OAU | CAV | OAW | 107.5° | 103.8° |
OAU | CAV | HAV1 | 110.0° | 110.6° |
OAU | CAV | HAV2 | 110.0° | 110.5° |
OAW | CAV | HAV1 | 110.0° | 110.6° |
OAW | CAV | HAV2 | 110.0° | 110.6° |
HAA1 | CAA | HAA2 | 109.5° | 109.4° |
HAA1 | CAA | HAA3 | 109.5° | 109.5° |
HAA2 | CAA | HAA3 | 109.4° | 109.5° |
HAE1 | CAE | HAE2 | 109.4° | 109.5° |
HAE1 | CAE | HAE3 | 109.5° | 109.5° |
HAE2 | CAE | HAE3 | 109.5° | 109.5° |
H211 | C21 | H212 | 109.5° | 109.5° |
H211 | C21 | H213 | 109.5° | 109.4° |
H212 | C21 | H213 | 109.4° | 109.5° |
HAV1 | CAV | HAV2 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | CAF | CAE | NAG | 132.0° | 120.1° |
CAA | CAF | CAE | HAF | 114.0° | 119.9° |
CAA | CAF | NAG | HAF | 114.2° | 120.0° |
CAA | CAF | NAG | CAH | 103.3° | 84.9° |
CAF | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
CAF | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
CAF | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
CAA | CAF | CAE | HAE1 | 180.0° | 60.0° |
CAA | CAF | CAE | HAE2 | 60.0° | 180.0° |
CAA | CAF | CAE | HAE3 | 60.0° | 60.0° |
CAA | CAF | NAG | HAG | 76.7° | 95.0° |
CAE | CAF | NAG | HAF | 113.9° | 120.0° |
CAE | CAF | NAG | CAH | 124.7° | 155.0° |
CAE | CAF | CAA | HAA1 | 180.0° | 60.0° |
CAE | CAF | CAA | HAA2 | 60.0° | 179.9° |
CAE | CAF | CAA | HAA3 | 60.0° | 60.1° |
CAF | CAE | HAE1 | HAE2 | 120.0° | 119.9° |
CAF | CAE | HAE1 | HAE3 | 120.0° | 120.0° |
CAF | CAE | HAE2 | HAE3 | 120.0° | 120.0° |
CAE | CAF | NAG | HAG | 55.3° | 25.0° |
CAF | NAG | CAH | HAG | 180.0° | 179.9° |
CAF | NAG | CAH | NAI | 0.1° | 0.1° |
CAF | NAG | CAH | NAL | 180.0° | 179.7° |
NAG | CAF | CAA | HAA1 | 48.1° | 180.0° |
NAG | CAF | CAA | HAA2 | 71.9° | 60.0° |
NAG | CAF | CAA | HAA3 | 168.1° | 60.0° |
NAG | CAF | CAE | HAE1 | 48.0° | 60.0° |
NAG | CAF | CAE | HAE2 | 168.0° | 59.9° |
NAG | CAF | CAE | HAE3 | 72.0° | 180.0° |
NAG | CAH | NAI | NAL | 179.9° | 179.7° |
NAG | CAH | NAI | CAJ | 179.9° | 180.0° |
NAG | CAH | NAL | CAK | 180.0° | 179.9° |
NAG | CAH | NAL | C21 | 0.0° | 0.1° |
CAH | NAG | CAF | HAF | 10.9° | 35.1° |
CAH | NAI | CAJ | CAK | 0.2° | 0.0° |
CAH | NAI | CAJ | CAN | 179.8° | 180.0° |
NAI | CAH | NAL | CAK | 0.1° | 0.5° |
NAI | CAH | NAL | C21 | 179.9° | 179.7° |
NAI | CAH | NAG | HAG | 179.9° | 180.0° |
NAL | CAH | NAI | CAJ | 0.2° | 0.3° |
CAH | NAL | CAK | CAJ | 0.0° | 0.4° |
CAH | NAL | CAK | C21 | 180.0° | 179.8° |
CAH | NAL | CAK | OAM | 180.0° | 179.8° |
NAL | CAH | NAG | HAG | 0.1° | 0.4° |
CAH | NAL | C21 | H211 | 180.0° | 90.0° |
CAH | NAL | C21 | H212 | 60.0° | 150.0° |
CAH | NAL | C21 | H213 | 60.0° | 30.0° |
NAI | CAJ | CAK | CAN | 179.6° | 180.0° |
NAI | CAJ | CAK | NAL | 0.2° | 0.2° |
NAI | CAJ | CAK | OAM | 179.9° | 180.0° |
NAI | CAJ | CAN | CAO | 16.0° | 5.2° |
NAI | CAJ | CAN | HAN | 164.0° | 174.8° |
CAJ | CAK | NAL | OAM | 179.9° | 179.8° |
CAJ | CAK | NAL | C21 | 180.0° | 179.8° |
CAK | CAJ | CAN | CAO | 164.4° | 174.8° |
CAK | CAJ | CAN | HAN | 15.6° | 5.2° |
CAN | CAJ | CAK | NAL | 179.8° | 179.8° |
CAN | CAJ | CAK | OAM | 0.3° | 0.0° |
CAJ | CAN | CAO | HAN | 180.0° | 180.0° |
CAJ | CAN | CAO | CAP | 30.3° | 6.1° |
CAJ | CAN | CAO | CAT | 150.4° | 174.3° |
CAK | NAL | C21 | H211 | 0.0° | 89.8° |
CAK | NAL | C21 | H212 | 120.0° | 30.2° |
CAK | NAL | C21 | H213 | 120.0° | 150.2° |
OAM | CAK | NAL | C21 | 0.0° | 0.0° |
NAL | C21 | H211 | H212 | 120.0° | 120.0° |
NAL | C21 | H211 | H213 | 120.0° | 120.0° |
NAL | C21 | H212 | H213 | 120.0° | 120.0° |
CAN | CAO | CAP | CAT | 179.3° | 179.7° |
CAN | CAO | CAP | CAQ | 180.0° | 180.0° |
CAN | CAO | CAT | CAS | 179.6° | 179.7° |
CAN | CAO | CAP | HAP | 0.0° | 0.1° |
CAN | CAO | CAT | HAT | 0.4° | 0.0° |
CAO | CAP | CAQ | HAP | 180.0° | 180.0° |
CAO | CAP | CAQ | CAR | 0.5° | 0.0° |
CAO | CAP | CAQ | OAU | 179.9° | 179.9° |
CAP | CAO | CAT | CAS | 0.3° | 0.6° |
CAP | CAO | CAN | HAN | 149.7° | 174.0° |
CAP | CAO | CAT | HAT | 179.7° | 179.7° |
CAT | CAO | CAP | CAQ | 0.7° | 0.3° |
CAO | CAT | CAS | CAR | 0.2° | 0.6° |
CAO | CAT | CAS | HAT | 180.0° | 179.7° |
CAT | CAO | CAN | HAN | 29.6° | 5.7° |
CAT | CAO | CAP | HAP | 179.3° | 179.8° |
CAO | CAT | CAS | HAS | 179.8° | 179.7° |
CAP | CAQ | CAR | OAU | 179.7° | 180.0° |
CAP | CAQ | CAR | CAS | 0.0° | 0.0° |
CAP | CAQ | CAR | OAW | 179.7° | 180.0° |
CAP | CAQ | OAU | CAV | 173.8° | 162.7° |
CAQ | CAR | CAS | OAW | 179.7° | 180.0° |
CAQ | CAR | CAS | CAT | 0.4° | 0.3° |
CAR | CAQ | OAU | CAV | 6.5° | 17.3° |
CAQ | CAR | OAW | CAV | 6.5° | 17.3° |
CAR | CAQ | CAP | HAP | 179.4° | 179.9° |
CAQ | CAR | CAS | HAS | 179.6° | 180.0° |
OAU | CAQ | CAR | CAS | 179.7° | 180.0° |
OAU | CAQ | CAR | OAW | 0.0° | 0.0° |
CAQ | OAU | CAV | OAW | 10.5° | 27.2° |
OAU | CAQ | CAP | HAP | 0.2° | 0.1° |
CAQ | OAU | CAV | HAV1 | 109.2° | 145.8° |
CAQ | OAU | CAV | HAV2 | 130.2° | 91.4° |
CAR | CAS | CAT | HAS | 180.0° | 179.7° |
CAS | CAR | OAW | CAV | 173.8° | 162.6° |
CAR | CAS | CAT | HAT | 179.8° | 179.7° |
OAW | CAR | CAS | CAT | 180.0° | 179.7° |
CAR | OAW | CAV | OAU | 10.5° | 27.3° |
OAW | CAR | CAS | HAS | 0.0° | 0.0° |
CAR | OAW | CAV | HAV1 | 109.2° | 145.8° |
CAR | OAW | CAV | HAV2 | 130.2° | 91.3° |
OAU | CAV | OAW | HAV1 | 119.7° | 118.6° |
OAU | CAV | OAW | HAV2 | 119.7° | 118.5° |
OAU | CAV | HAV1 | HAV2 | 120.9° | 122.8° |
OAW | CAV | HAV1 | HAV2 | 120.9° | 122.8° |
HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
HAA1 | CAA | CAF | HAF | 66.1° | 59.9° |
HAA2 | CAA | CAF | HAF | 173.8° | 60.0° |
HAA3 | CAA | CAF | HAF | 53.9° | 180.0° |
HAF | CAF | CAE | HAE1 | 66.0° | 180.0° |
HAF | CAF | CAE | HAE2 | 54.0° | 60.1° |
HAF | CAF | CAE | HAE3 | 173.9° | 60.0° |
HAF | CAF | NAG | HAG | 169.1° | 145.0° |
HAE1 | CAE | HAE2 | HAE3 | 120.0° | 120.1° |
H211 | C21 | H212 | H213 | 120.0° | 119.9° |
HAT | CAT | CAS | HAS | 0.2° | 0.0° |