MD7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAN | CAO | sing | 1.53Å | 1.57Å | |
CAN | CAW | sing | 1.53Å | 1.56Å | |
CAO | CAW | sing | 1.53Å | 1.51Å | |
CAW | CAS | sing | 1.51Å | 1.59Å | |
CAS | OAC | sing | 1.34Å | 1.38Å | |
CAS | CAR | doub | 1.36Å | 1.60Å | |
CAR | CAD | sing | 1.43Å | 1.44Å | |
CAR | CAQ | sing | 1.47Å | 1.57Å | |
CAD | NAA | trip | 1.14Å | 1.15Å | |
CAQ | OAB | doub | 1.22Å | 1.24Å | |
CAQ | NAP | sing | 1.35Å | 1.33Å | |
NAP | CAT | sing | 1.40Å | 1.33Å | |
CAT | CAK | doub | 1.39Å | 1.40Å | Aromatic |
CAT | CAJ | sing | 1.39Å | 1.43Å | Aromatic |
CAK | CAM | sing | 1.38Å | 1.41Å | Aromatic |
CAM | CAV | doub | 1.39Å | 1.42Å | Aromatic |
CAJ | CAL | doub | 1.38Å | 1.41Å | Aromatic |
CAL | CAV | sing | 1.39Å | 1.40Å | Aromatic |
CAV | CAU | sing | 1.48Å | 1.39Å | Aromatic |
CAU | CAH | doub | 1.39Å | 1.40Å | Aromatic |
CAU | CAI | sing | 1.39Å | 1.41Å | Aromatic |
CAH | CAF | sing | 1.38Å | 1.39Å | Aromatic |
CAF | CAE | doub | 1.38Å | 1.40Å | Aromatic |
CAE | CAG | sing | 1.38Å | 1.41Å | Aromatic |
CAG | CAI | doub | 1.38Å | 1.41Å | Aromatic |
CAN | HAN | sing | 1.09Å | 1.10Å | |
CAN | HANA | sing | 1.09Å | 1.10Å | |
CAO | HAO | sing | 1.09Å | 1.10Å | |
CAO | HAOA | sing | 1.09Å | 1.10Å | |
CAW | HAW | sing | 1.09Å | 1.10Å | |
OAC | HOAC | sing | 0.97Å | 0.95Å | |
NAP | HNAP | sing | 0.97Å | 1.00Å | |
CAK | HAK | sing | 1.08Å | 1.08Å | |
CAM | HAM | sing | 1.08Å | 1.08Å | |
CAJ | HAJ | sing | 1.08Å | 1.08Å | |
CAL | HAL | sing | 1.08Å | 1.08Å | |
CAH | HAH | sing | 1.08Å | 1.08Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAI | HAI | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAO | CAN | CAW | 58.0° | 60.0° |
CAN | CAO | CAW | 60.7° | 60.0° |
CAO | CAN | HAN | 132.1° | 117.5° |
CAO | CAN | HANA | 137.1° | 117.4° |
CAN | CAO | HAO | 130.5° | 117.5° |
CAN | CAO | HAOA | 135.6° | 117.4° |
CAN | CAW | CAO | 61.4° | 60.0° |
CAN | CAW | CAS | 125.3° | 117.5° |
CAW | CAN | HAN | 132.1° | 117.5° |
CAW | CAN | HANA | 137.1° | 117.5° |
CAN | CAW | HAW | 129.3° | 117.4° |
CAO | CAW | CAS | 112.9° | 117.5° |
CAW | CAO | HAO | 130.5° | 117.5° |
CAW | CAO | HAOA | 135.7° | 117.5° |
CAO | CAW | HAW | 140.0° | 117.5° |
CAW | CAS | OAC | 115.4° | 120.0° |
CAW | CAS | CAR | 129.1° | 120.0° |
CAS | CAW | HAW | 91.4° | 115.6° |
OAC | CAS | CAR | 115.5° | 120.0° |
CAS | OAC | HOAC | 109.5° | 117.0° |
CAS | CAR | CAD | 129.1° | 120.0° |
CAS | CAR | CAQ | 117.9° | 120.0° |
CAD | CAR | CAQ | 112.9° | 120.0° |
CAR | CAD | NAA | 171.0° | 180.0° |
CAR | CAQ | OAB | 121.7° | 120.0° |
CAR | CAQ | NAP | 114.1° | 120.0° |
OAB | CAQ | NAP | 123.7° | 120.0° |
CAQ | NAP | CAT | 126.7° | 120.0° |
CAQ | NAP | HNAP | 116.7° | 120.0° |
NAP | CAT | CAK | 119.7° | 120.0° |
NAP | CAT | CAJ | 119.9° | 119.9° |
CAT | NAP | HNAP | 116.6° | 120.0° |
CAK | CAT | CAJ | 120.4° | 120.1° |
CAT | CAK | CAM | 116.7° | 120.1° |
CAT | CAK | HAK | 121.7° | 120.0° |
CAT | CAJ | CAL | 123.1° | 120.1° |
CAT | CAJ | HAJ | 118.4° | 120.0° |
CAK | CAM | CAV | 122.5° | 120.0° |
CAM | CAK | HAK | 121.6° | 120.0° |
CAK | CAM | HAM | 118.8° | 120.0° |
CAM | CAV | CAL | 121.2° | 119.9° |
CAM | CAV | CAU | 115.7° | 120.1° |
CAV | CAM | HAM | 118.8° | 120.0° |
CAJ | CAL | CAV | 115.9° | 119.9° |
CAL | CAJ | HAJ | 118.5° | 120.0° |
CAJ | CAL | HAL | 122.1° | 120.0° |
CAL | CAV | CAU | 122.1° | 120.1° |
CAV | CAL | HAL | 122.1° | 120.0° |
CAV | CAU | CAH | 112.6° | 120.1° |
CAV | CAU | CAI | 125.7° | 120.1° |
CAH | CAU | CAI | 120.6° | 119.8° |
CAU | CAH | CAF | 120.5° | 119.9° |
CAU | CAH | HAH | 119.8° | 120.1° |
CAU | CAI | CAG | 118.3° | 119.9° |
CAU | CAI | HAI | 120.8° | 120.1° |
CAH | CAF | CAE | 119.7° | 120.1° |
CAF | CAH | HAH | 119.8° | 120.0° |
CAH | CAF | HAF | 120.2° | 120.0° |
CAF | CAE | CAG | 120.1° | 120.3° |
CAE | CAF | HAF | 120.2° | 119.9° |
CAF | CAE | HAE | 119.9° | 119.9° |
CAE | CAG | CAI | 120.4° | 120.1° |
CAG | CAE | HAE | 119.9° | 119.8° |
CAE | CAG | HAG | 119.8° | 119.9° |
CAI | CAG | HAG | 119.8° | 119.9° |
CAG | CAI | HAI | 120.8° | 120.0° |
HAN | CAN | HANA | 73.2° | 115.6° |
HAO | CAO | HAOA | 75.2° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAO | CAN | CAW | HAN | 120.0° | 107.4° |
CAO | CAN | CAW | HANA | 126.6° | 107.4° |
CAN | CAO | CAW | HAO | 120.0° | 107.5° |
CAN | CAO | CAW | HAOA | 126.7° | 107.4° |
CAO | CAN | CAW | CAS | 99.0° | 107.5° |
CAO | CAN | HAN | HANA | 139.2° | 145.6° |
CAN | CAO | HAO | HAOA | 138.3° | 145.7° |
CAO | CAN | CAW | HAW | 132.9° | 107.5° |
CAN | CAW | CAS | HAW | 142.5° | 145.6° |
CAN | CAW | CAS | OAC | 108.3° | 60.1° |
CAN | CAW | CAS | CAR | 74.8° | 119.9° |
CAW | CAN | HAN | HANA | 139.3° | 145.8° |
CAO | CAW | CAS | HAW | 147.3° | 145.8° |
CAO | CAW | CAS | OAC | 178.5° | 8.6° |
CAO | CAW | CAS | CAR | 4.6° | 171.4° |
CAW | CAO | HAO | HAOA | 138.4° | 145.7° |
CAW | CAS | OAC | CAR | 177.3° | 180.0° |
CAW | CAS | CAR | CAD | 4.1° | 9.3° |
CAW | CAS | CAR | CAQ | 175.4° | 170.6° |
CAS | CAW | CAN | HAN | 141.0° | 145.1° |
CAS | CAW | CAN | HANA | 27.6° | 0.1° |
CAS | CAW | CAO | HAO | 1.1° | 0.0° |
CAS | CAW | CAO | HAOA | 114.4° | 145.1° |
CAW | CAS | OAC | HOAC | 29.2° | 174.3° |
OAC | CAS | CAR | CAD | 179.0° | 170.7° |
OAC | CAS | CAR | CAQ | 1.5° | 9.4° |
OAC | CAS | CAW | HAW | 34.1° | 154.3° |
CAS | CAR | CAD | CAQ | 179.5° | 179.9° |
CAS | CAR | CAD | NAA | 173.3° | 34.6° |
CAS | CAR | CAQ | OAB | 176.8° | 7.0° |
CAS | CAR | CAQ | NAP | 4.2° | 172.9° |
CAR | CAS | CAW | HAW | 142.8° | 25.7° |
CAR | CAS | OAC | HOAC | 153.5° | 5.7° |
CAD | CAR | CAQ | OAB | 2.8° | 172.9° |
CAD | CAR | CAQ | NAP | 175.3° | 7.2° |
CAQ | CAR | CAD | NAA | 6.2° | 145.4° |
CAR | CAQ | OAB | NAP | 171.8° | 179.9° |
CAR | CAQ | NAP | CAT | 178.7° | 174.5° |
CAR | CAQ | NAP | HNAP | 1.3° | 5.7° |
OAB | CAQ | NAP | CAT | 8.9° | 5.4° |
OAB | CAQ | NAP | HNAP | 171.1° | 174.4° |
CAQ | NAP | CAT | HNAP | 180.0° | 179.9° |
CAQ | NAP | CAT | CAK | 27.6° | 139.7° |
CAQ | NAP | CAT | CAJ | 154.8° | 40.6° |
NAP | CAT | CAK | CAJ | 177.7° | 179.7° |
NAP | CAT | CAK | CAM | 176.5° | 180.0° |
NAP | CAT | CAJ | CAL | 176.6° | 180.0° |
NAP | CAT | CAK | HAK | 3.5° | 0.1° |
NAP | CAT | CAJ | HAJ | 3.4° | 0.0° |
CAT | CAK | CAM | HAK | 180.0° | 179.9° |
CAT | CAK | CAM | CAV | 3.4° | 0.1° |
CAK | CAT | CAJ | CAL | 1.0° | 0.3° |
CAK | CAT | NAP | HNAP | 152.4° | 40.1° |
CAT | CAK | CAM | HAM | 176.6° | 179.9° |
CAK | CAT | CAJ | HAJ | 179.0° | 179.7° |
CAJ | CAT | CAK | CAM | 1.1° | 0.3° |
CAT | CAJ | CAL | HAJ | 180.0° | 180.0° |
CAT | CAJ | CAL | CAV | 3.0° | 0.1° |
CAJ | CAT | NAP | HNAP | 25.2° | 139.6° |
CAJ | CAT | CAK | HAK | 178.9° | 179.7° |
CAT | CAJ | CAL | HAL | 177.0° | 180.0° |
CAK | CAM | CAV | HAM | 180.0° | 180.0° |
CAK | CAM | CAV | CAL | 5.6° | 0.2° |
CAK | CAM | CAV | CAU | 174.0° | 180.0° |
CAM | CAV | CAL | CAJ | 5.1° | 0.2° |
CAM | CAV | CAL | CAU | 167.6° | 179.9° |
CAM | CAV | CAU | CAH | 127.7° | 180.0° |
CAM | CAV | CAU | CAI | 40.6° | 0.2° |
CAV | CAM | CAK | HAK | 176.6° | 180.0° |
CAM | CAV | CAL | HAL | 174.9° | 179.7° |
CAJ | CAL | CAV | HAL | 180.0° | 179.9° |
CAJ | CAL | CAV | CAU | 172.7° | 180.0° |
CAL | CAV | CAU | CAH | 40.5° | 0.2° |
CAL | CAV | CAU | CAI | 151.2° | 180.0° |
CAL | CAV | CAM | HAM | 174.4° | 179.8° |
CAV | CAL | CAJ | HAJ | 177.0° | 179.9° |
CAV | CAU | CAH | CAI | 169.0° | 179.8° |
CAV | CAU | CAH | CAF | 175.5° | 180.0° |
CAV | CAU | CAI | CAG | 174.3° | 179.7° |
CAU | CAV | CAM | HAM | 6.0° | 0.0° |
CAU | CAV | CAL | HAL | 7.3° | 0.1° |
CAV | CAU | CAH | HAH | 4.6° | 0.0° |
CAV | CAU | CAI | HAI | 5.7° | 0.1° |
CAU | CAH | CAF | HAH | 180.0° | 180.0° |
CAU | CAH | CAF | CAE | 2.9° | 0.0° |
CAH | CAU | CAI | CAG | 6.9° | 0.5° |
CAU | CAH | CAF | HAF | 177.1° | 180.0° |
CAH | CAU | CAI | HAI | 173.1° | 179.7° |
CAI | CAU | CAH | CAF | 6.5° | 0.2° |
CAU | CAI | CAG | CAE | 3.8° | 0.5° |
CAU | CAI | CAG | HAI | 180.0° | 179.8° |
CAI | CAU | CAH | HAH | 173.5° | 179.8° |
CAU | CAI | CAG | HAG | 176.2° | 179.7° |
CAH | CAF | CAE | HAF | 180.0° | 179.9° |
CAH | CAF | CAE | CAG | 0.1° | 0.0° |
CAH | CAF | CAE | HAE | 179.9° | 179.9° |
CAF | CAE | CAG | HAE | 180.0° | 180.0° |
CAF | CAE | CAG | CAI | 0.4° | 0.3° |
CAE | CAF | CAH | HAH | 177.1° | 179.9° |
CAF | CAE | CAG | HAG | 179.6° | 180.0° |
CAE | CAG | CAI | HAG | 180.0° | 179.7° |
CAG | CAE | CAF | HAF | 179.9° | 180.0° |
CAE | CAG | CAI | HAI | 176.2° | 179.7° |
CAI | CAG | CAE | HAE | 179.6° | 179.8° |
HAN | CAN | CAO | HAO | 120.0° | 145.0° |
HAN | CAN | CAO | HAOA | 6.8° | 0.1° |
HAN | CAN | CAW | HAW | 12.9° | 0.1° |
HANA | CAN | CAO | HAO | 6.6° | 0.0° |
HANA | CAN | CAO | HAOA | 106.6° | 145.0° |
HANA | CAN | CAW | HAW | 100.5° | 145.1° |
HAO | CAO | CAW | HAW | 121.8° | 145.1° |
HAOA | CAO | CAW | HAW | 8.6° | 0.0° |
HAK | CAK | CAM | HAM | 3.4° | 0.0° |
HAJ | CAJ | CAL | HAL | 2.9° | 0.0° |
HAH | CAH | CAF | HAF | 2.9° | 0.0° |
HAF | CAF | CAE | HAE | 0.1° | 0.0° |
HAE | CAE | CAG | HAG | 0.4° | 0.0° |
HAG | CAG | CAI | HAI | 3.8° | 0.1° |