3SZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAA | CAV | sing | 1.40Å | 1.33Å | |
OAB | SBC | doub | 1.42Å | 1.51Å | |
OAC | SBC | doub | 1.42Å | 1.49Å | |
OAD | SBD | doub | 1.42Å | 1.50Å | |
OAE | SBD | doub | 1.42Å | 1.48Å | |
CAF | CAG | doub | 1.38Å | 1.40Å | Aromatic |
CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
CAG | CAV | sing | 1.39Å | 1.41Å | Aromatic |
CAH | CAW | doub | 1.38Å | 1.40Å | Aromatic |
CAI | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
CAI | CAX | sing | 1.38Å | 1.39Å | Aromatic |
CAJ | CAY | sing | 1.39Å | 1.39Å | Aromatic |
CAK | CAV | doub | 1.39Å | 1.41Å | Aromatic |
CAK | CAW | sing | 1.38Å | 1.40Å | Aromatic |
CAL | CAX | doub | 1.38Å | 1.38Å | Aromatic |
CAL | CAZ | sing | 1.39Å | 1.40Å | Aromatic |
CAM | CAP | sing | 1.47Å | 1.52Å | |
CAM | CAQ | sing | 1.54Å | 1.50Å | |
CAN | CAO | sing | 1.53Å | 1.51Å | |
CAN | OAT | sing | 1.43Å | 1.48Å | |
CAO | OAU | sing | 1.43Å | 1.45Å | |
CAP | NBA | sing | 1.48Å | 1.45Å | |
CAQ | NBB | sing | 1.43Å | 1.47Å | |
CAR | CAS | sing | 1.55Å | 1.53Å | |
CAR | NBA | sing | 1.44Å | 1.48Å | |
CAS | NBB | sing | 1.49Å | 1.48Å | |
OAT | CAY | sing | 1.36Å | 1.36Å | |
OAU | CAZ | sing | 1.36Å | 1.36Å | |
CAW | SBC | sing | 1.76Å | 1.72Å | |
CAX | SBD | sing | 1.76Å | 1.70Å | |
CAY | CAZ | doub | 1.39Å | 1.40Å | Aromatic |
NBA | SBC | sing | 1.66Å | 1.69Å | |
NBB | SBD | sing | 1.66Å | 1.63Å | |
NAA | HNAA | sing | 0.97Å | 1.00Å | |
NAA | HNAB | sing | 0.97Å | 1.00Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAH | HAH | sing | 1.08Å | 1.08Å | |
CAI | HAI | sing | 1.08Å | 1.08Å | |
CAJ | HAJ | sing | 1.08Å | 1.08Å | |
CAK | HAK | sing | 1.08Å | 1.08Å | |
CAL | HAL | sing | 1.08Å | 1.08Å | |
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 | |
CAO | HAO | sing | 1.09Å | 1.10Å | |
CAO | HAOA | sing | 1.09Å | 1.10Å | |
CAP | HAP | sing | 1.09Å | 1.10Å | |
CAP | HAPA | sing | 1.09Å | 1.10Å | |
CAQ | HAQ | sing | 1.09Å | 1.10Å | |
CAQ | HAQA | sing | 1.09Å | 1.10Å | |
CAR | HAR | sing | 1.09Å | 1.10Å | |
CAR | HARA | sing | 1.09Å | 1.10Å | |
CAS | HAS | sing | 1.09Å | 1.10Å | |
CAS | HASA | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAA | CAV | CAG | 117.7° | 120.1° |
NAA | CAV | CAK | 121.4° | 120.1° |
CAV | NAA | HNAA | 109.5° | 120.0° |
CAV | NAA | HNAB | 109.5° | 120.0° |
OAB | SBC | OAC | 113.4° | 123.1° |
OAB | SBC | CAW | 106.9° | 106.4° |
OAB | SBC | NBA | 106.8° | 106.4° |
OAC | SBC | CAW | 111.7° | 106.4° |
OAC | SBC | NBA | 106.3° | 106.4° |
OAD | SBD | OAE | 112.7° | 123.1° |
OAD | SBD | CAX | 108.7° | 106.4° |
OAD | SBD | NBB | 109.0° | 106.4° |
OAE | SBD | CAX | 112.8° | 106.4° |
OAE | SBD | NBB | 108.3° | 106.4° |
CAG | CAF | CAH | 119.0° | 120.1° |
CAF | CAG | CAV | 120.2° | 119.9° |
CAG | CAF | HAF | 120.5° | 119.9° |
CAF | CAG | HAG | 119.9° | 120.1° |
CAF | CAH | CAW | 120.9° | 120.1° |
CAH | CAF | HAF | 120.5° | 120.0° |
CAF | CAH | HAH | 119.6° | 119.9° |
CAG | CAV | CAK | 120.9° | 119.8° |
CAV | CAG | HAG | 119.9° | 120.0° |
CAH | CAW | CAK | 121.0° | 120.1° |
CAH | CAW | SBC | 116.0° | 119.9° |
CAW | CAH | HAH | 119.5° | 119.9° |
CAJ | CAI | CAX | 119.9° | 120.1° |
CAI | CAJ | CAY | 120.0° | 120.1° |
CAJ | CAI | HAI | 120.1° | 120.0° |
CAI | CAJ | HAJ | 120.0° | 120.0° |
CAI | CAX | CAL | 120.7° | 120.1° |
CAI | CAX | SBD | 120.2° | 119.9° |
CAX | CAI | HAI | 120.0° | 120.0° |
CAJ | CAY | OAT | 118.5° | 119.4° |
CAJ | CAY | CAZ | 119.7° | 119.8° |
CAY | CAJ | HAJ | 120.0° | 119.9° |
CAV | CAK | CAW | 117.9° | 119.9° |
CAV | CAK | HAK | 121.0° | 120.1° |
CAK | CAW | SBC | 123.0° | 120.0° |
CAW | CAK | HAK | 121.0° | 120.0° |
CAX | CAL | CAZ | 119.8° | 120.1° |
CAL | CAX | SBD | 119.2° | 119.9° |
CAX | CAL | HAL | 120.1° | 119.9° |
CAL | CAZ | OAU | 118.3° | 119.4° |
CAL | CAZ | CAY | 120.0° | 119.8° |
CAZ | CAL | HAL | 120.1° | 120.0° |
CAP | CAM | CAQ | 111.2° | 111.8° |
CAM | CAP | NBA | 106.6° | 110.4° |
CAP | CAM | HAM | 108.9° | 109.0° |
CAP | CAM | HAMA | 108.9° | 109.0° |
CAM | CAP | HAP | 110.5° | 109.3° |
CAM | CAP | HAPA | 110.5° | 109.3° |
CAM | CAQ | NBB | 113.7° | 107.9° |
CAQ | CAM | HAM | 108.9° | 109.0° |
CAQ | CAM | HAMA | 108.9° | 109.0° |
CAM | CAQ | HAQ | 108.1° | 109.7° |
CAM | CAQ | HAQA | 108.1° | 109.7° |
CAO | CAN | OAT | 112.3° | 108.3° |
CAN | CAO | OAU | 109.5° | 108.3° |
CAO | CAN | HAN | 108.5° | 109.7° |
CAO | CAN | HANA | 108.5° | 109.7° |
CAN | CAO | HAO | 109.5° | 109.7° |
CAN | CAO | HAOA | 109.5° | 109.7° |
CAN | OAT | CAY | 117.1° | 116.8° |
OAT | CAN | HAN | 108.6° | 109.6° |
OAT | CAN | HANA | 108.6° | 109.8° |
CAO | OAU | CAZ | 113.4° | 116.7° |
OAU | CAO | HAO | 109.5° | 109.6° |
OAU | CAO | HAOA | 109.5° | 109.7° |
CAP | NBA | CAR | 111.7° | 120.1° |
CAP | NBA | SBC | 115.4° | 119.9° |
NBA | CAP | HAP | 110.5° | 109.3° |
NBA | CAP | HAPA | 110.4° | 109.3° |
CAQ | NBB | CAS | 126.6° | 122.1° |
CAQ | NBB | SBD | 112.9° | 118.9° |
NBB | CAQ | HAQ | 108.1° | 109.8° |
NBB | CAQ | HAQA | 108.1° | 109.8° |
CAS | CAR | NBA | 108.9° | 112.5° |
CAR | CAS | NBB | 114.5° | 109.4° |
CAS | CAR | HAR | 109.7° | 108.9° |
CAS | CAR | HARA | 109.7° | 108.8° |
CAR | CAS | HAS | 107.8° | 109.5° |
CAR | CAS | HASA | 107.8° | 109.5° |
CAR | NBA | SBC | 119.5° | 120.0° |
NBA | CAR | HAR | 109.7° | 108.9° |
NBA | CAR | HARA | 109.7° | 108.9° |
CAS | NBB | SBD | 118.2° | 118.9° |
NBB | CAS | HAS | 107.8° | 109.5° |
NBB | CAS | HASA | 107.8° | 109.5° |
OAT | CAY | CAZ | 121.8° | 120.8° |
OAU | CAZ | CAY | 121.8° | 120.8° |
CAW | SBC | NBA | 111.6° | 107.3° |
CAX | SBD | NBB | 104.9° | 107.2° |
HNAA | NAA | HNAB | 109.4° | 120.0° |
HAM | CAM | HAMA | 110.0° | 109.0° |
HAN | CAN | HANA | 110.4° | 109.7° |
HAO | CAO | HAOA | 109.5° | 109.7° |
HAP | CAP | HAPA | 108.5° | 109.2° |
HAQ | CAQ | HAQA | 110.8° | 109.9° |
HAR | CAR | HARA | 109.3° | 108.7° |
HAS | CAS | HASA | 111.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAA | CAV | CAG | CAF | 179.8° | 180.0° |
NAA | CAV | CAG | CAK | 179.9° | 180.0° |
NAA | CAV | CAK | CAW | 179.6° | 180.0° |
CAV | NAA | HNAA | HNAB | 120.0° | 179.7° |
NAA | CAV | CAG | HAG | 0.2° | 0.1° |
NAA | CAV | CAK | HAK | 0.4° | 0.0° |
OAB | SBC | OAC | CAW | 120.9° | 122.9° |
OAB | SBC | OAC | NBA | 117.1° | 122.9° |
OAB | SBC | CAW | CAH | 25.3° | 156.4° |
OAB | SBC | CAW | CAK | 154.6° | 23.6° |
OAB | SBC | NBA | CAP | 173.0° | 23.6° |
OAB | SBC | NBA | CAR | 35.4° | 156.5° |
OAB | SBC | CAW | NBA | 116.5° | 113.6° |
OAC | SBC | CAW | CAH | 150.0° | 23.6° |
OAC | SBC | CAW | CAK | 30.0° | 156.5° |
OAC | SBC | NBA | CAP | 65.6° | 156.4° |
OAC | SBC | NBA | CAR | 156.8° | 23.6° |
OAC | SBC | CAW | NBA | 118.9° | 113.6° |
OAD | SBD | OAE | CAX | 123.6° | 123.0° |
OAD | SBD | OAE | NBB | 120.7° | 123.0° |
OAD | SBD | CAX | CAI | 21.5° | 156.4° |
OAD | SBD | CAX | CAL | 160.1° | 23.5° |
OAD | SBD | NBB | CAQ | 143.5° | 23.5° |
OAD | SBD | NBB | CAS | 20.6° | 156.4° |
OAD | SBD | CAX | NBB | 116.5° | 113.5° |
OAE | SBD | CAX | CAI | 147.2° | 23.5° |
OAE | SBD | CAX | CAL | 34.3° | 156.4° |
OAE | SBD | NBB | CAQ | 20.6° | 156.4° |
OAE | SBD | NBB | CAS | 143.5° | 23.5° |
OAE | SBD | CAX | NBB | 117.7° | 113.5° |
CAG | CAF | CAH | HAF | 180.0° | 179.7° |
CAF | CAG | CAV | HAG | 180.0° | 179.9° |
CAG | CAF | CAH | CAW | 1.0° | 0.0° |
CAF | CAG | CAV | CAK | 0.3° | 0.1° |
CAG | CAF | CAH | HAH | 179.0° | 180.0° |
CAH | CAF | CAG | CAV | 0.6° | 0.1° |
CAF | CAH | CAW | HAH | 180.0° | 180.0° |
CAF | CAH | CAW | CAK | 1.2° | 0.0° |
CAF | CAH | CAW | SBC | 178.9° | 180.0° |
CAH | CAF | CAG | HAG | 179.4° | 179.9° |
CAG | CAV | CAK | CAW | 0.5° | 0.0° |
CAG | CAV | NAA | HNAA | 180.0° | 0.0° |
CAG | CAV | NAA | HNAB | 60.0° | 179.7° |
CAV | CAG | CAF | HAF | 179.4° | 179.8° |
CAG | CAV | CAK | HAK | 179.5° | 180.0° |
CAH | CAW | CAK | CAV | 0.9° | 0.0° |
CAH | CAW | CAK | SBC | 179.9° | 179.9° |
CAH | CAW | SBC | NBA | 91.2° | 90.0° |
CAW | CAH | CAF | HAF | 179.0° | 179.7° |
CAH | CAW | CAK | HAK | 179.1° | 180.0° |
CAJ | CAI | CAX | HAI | 180.0° | 179.8° |
CAI | CAJ | CAY | HAJ | 180.0° | 180.0° |
CAJ | CAI | CAX | CAL | 0.2° | 0.1° |
CAI | CAJ | CAY | OAT | 179.5° | 179.8° |
CAJ | CAI | CAX | SBD | 178.2° | 180.0° |
CAI | CAJ | CAY | CAZ | 0.3° | 0.2° |
CAX | CAI | CAJ | CAY | 0.3° | 0.0° |
CAI | CAX | CAL | SBD | 178.4° | 179.9° |
CAI | CAX | CAL | CAZ | 0.2° | 0.1° |
CAI | CAX | SBD | NBB | 95.1° | 90.0° |
CAX | CAI | CAJ | HAJ | 179.7° | 180.0° |
CAI | CAX | CAL | HAL | 179.7° | 179.9° |
CAJ | CAY | CAZ | CAL | 0.3° | 0.2° |
CAJ | CAY | OAT | CAN | 179.5° | 162.8° |
CAJ | CAY | OAT | CAZ | 179.9° | 180.0° |
CAJ | CAY | CAZ | OAU | 179.7° | 179.6° |
CAY | CAJ | CAI | HAI | 179.7° | 179.8° |
CAV | CAK | CAW | HAK | 180.0° | 180.0° |
CAV | CAK | CAW | SBC | 179.2° | 180.0° |
CAK | CAV | NAA | HNAA | 0.1° | 180.0° |
CAK | CAV | NAA | HNAB | 119.9° | 0.3° |
CAK | CAV | CAG | HAG | 179.7° | 179.9° |
CAK | CAW | SBC | NBA | 88.9° | 89.9° |
CAK | CAW | CAH | HAH | 178.8° | 179.9° |
CAX | CAL | CAZ | HAL | 180.0° | 180.0° |
CAX | CAL | CAZ | OAU | 179.7° | 179.8° |
CAX | CAL | CAZ | CAY | 0.3° | 0.1° |
CAL | CAX | SBD | NBB | 83.4° | 90.0° |
CAL | CAX | CAI | HAI | 179.8° | 179.6° |
CAL | CAZ | OAU | CAO | 151.2° | 162.9° |
CAL | CAZ | CAY | OAT | 179.5° | 179.8° |
CAL | CAZ | OAU | CAY | 180.0° | 179.8° |
CAZ | CAL | CAX | SBD | 178.2° | 180.0° |
CAP | CAM | CAQ | HAM | 120.0° | 120.6° |
CAP | CAM | CAQ | HAMA | 120.0° | 120.6° |
CAM | CAP | NBA | HAP | 120.0° | 120.3° |
CAM | CAP | NBA | HAPA | 120.0° | 120.2° |
CAP | CAM | CAQ | NBB | 77.1° | 78.3° |
CAM | CAP | NBA | CAR | 82.4° | 77.5° |
CAM | CAP | NBA | SBC | 136.8° | 102.5° |
CAP | CAM | HAM | HAMA | 119.3° | 118.8° |
CAM | CAP | HAP | HAPA | 121.2° | 119.5° |
CAP | CAM | CAQ | HAQ | 162.9° | 41.3° |
CAP | CAM | CAQ | HAQA | 42.9° | 162.1° |
CAQ | CAM | CAP | NBA | 86.6° | 58.3° |
CAM | CAQ | NBB | HAQ | 120.0° | 119.6° |
CAM | CAQ | NBB | HAQA | 120.0° | 119.5° |
CAM | CAQ | NBB | CAS | 28.6° | 93.7° |
CAM | CAQ | NBB | SBD | 168.8° | 86.4° |
CAQ | CAM | HAM | HAMA | 119.3° | 118.9° |
CAQ | CAM | CAP | HAP | 33.5° | 178.6° |
CAQ | CAM | CAP | HAPA | 153.5° | 62.0° |
CAM | CAQ | HAQ | HAQA | 118.3° | 120.7° |
CAO | CAN | OAT | HAN | 120.0° | 119.6° |
CAO | CAN | OAT | HANA | 120.0° | 119.8° |
CAN | CAO | OAU | HAO | 120.0° | 119.7° |
CAN | CAO | OAU | HAOA | 120.0° | 119.7° |
CAO | CAN | OAT | CAY | 25.9° | 46.1° |
CAN | CAO | OAU | CAZ | 53.4° | 46.2° |
CAO | CAN | HAN | HANA | 118.8° | 120.6° |
CAN | CAO | HAO | HAOA | 120.0° | 120.6° |
OAT | CAN | CAO | OAU | 51.9° | 59.6° |
CAN | OAT | CAY | CAZ | 0.3° | 17.2° |
OAT | CAN | HAN | HANA | 118.9° | 120.6° |
OAT | CAN | CAO | HAO | 68.1° | 60.0° |
OAT | CAN | CAO | HAOA | 171.9° | 179.4° |
CAO | OAU | CAZ | CAY | 28.8° | 17.2° |
OAU | CAO | CAN | HAN | 68.1° | 59.9° |
OAU | CAO | CAN | HANA | 172.0° | 179.4° |
OAU | CAO | HAO | HAOA | 120.0° | 120.6° |
CAP | NBA | CAR | CAS | 86.4° | 90.7° |
CAP | NBA | CAR | SBC | 139.0° | 180.0° |
CAP | NBA | SBC | CAW | 56.4° | 90.0° |
NBA | CAP | CAM | HAM | 33.4° | 178.9° |
NBA | CAP | CAM | HAMA | 153.4° | 62.3° |
NBA | CAP | HAP | HAPA | 121.2° | 119.5° |
CAP | NBA | CAR | HAR | 153.6° | 30.1° |
CAP | NBA | CAR | HARA | 33.6° | 148.6° |
CAQ | NBB | CAS | CAR | 35.3° | 39.4° |
CAQ | NBB | CAS | SBD | 161.7° | 179.9° |
CAQ | NBB | SBD | CAX | 100.1° | 90.0° |
NBB | CAQ | CAM | HAM | 43.0° | 161.1° |
NBB | CAQ | CAM | HAMA | 162.9° | 42.2° |
NBB | CAQ | HAQ | HAQA | 118.2° | 120.8° |
CAQ | NBB | CAS | HAS | 155.3° | 159.4° |
CAQ | NBB | CAS | HASA | 84.7° | 80.5° |
CAS | CAR | NBA | HAR | 120.0° | 120.8° |
CAS | CAR | NBA | HARA | 120.0° | 120.7° |
CAR | CAS | NBB | HAS | 120.0° | 120.0° |
CAR | CAS | NBB | HASA | 120.0° | 119.9° |
CAS | CAR | NBA | SBC | 134.6° | 89.3° |
CAR | CAS | NBB | SBD | 126.4° | 140.7° |
CAS | CAR | HAR | HARA | 120.3° | 118.4° |
CAR | CAS | HAS | HASA | 117.9° | 120.0° |
NBA | CAR | CAS | NBB | 76.3° | 39.4° |
CAR | NBA | SBC | CAW | 81.1° | 90.0° |
CAR | NBA | CAP | HAP | 37.6° | 162.2° |
CAR | NBA | CAP | HAPA | 157.6° | 42.7° |
NBA | CAR | HAR | HARA | 120.2° | 118.6° |
NBA | CAR | CAS | HAS | 163.7° | 80.6° |
NBA | CAR | CAS | HASA | 43.7° | 159.3° |
CAS | NBB | SBD | CAX | 95.7° | 90.0° |
CAS | NBB | CAQ | HAQ | 148.6° | 25.9° |
CAS | NBB | CAQ | HAQA | 91.4° | 146.8° |
NBB | CAS | CAR | HAR | 163.7° | 81.5° |
NBB | CAS | CAR | HARA | 43.7° | 160.1° |
NBB | CAS | HAS | HASA | 118.0° | 120.1° |
OAT | CAY | CAZ | OAU | 0.5° | 0.4° |
OAT | CAY | CAJ | HAJ | 0.4° | 0.1° |
CAY | OAT | CAN | HAN | 94.1° | 73.5° |
CAY | OAT | CAN | HANA | 145.9° | 165.9° |
OAU | CAZ | CAL | HAL | 0.3° | 0.2° |
CAZ | OAU | CAO | HAO | 66.6° | 73.5° |
CAZ | OAU | CAO | HAOA | 173.4° | 165.9° |
SBC | CAW | CAH | HAH | 1.1° | 0.0° |
SBC | CAW | CAK | HAK | 0.8° | 0.1° |
SBD | CAX | CAI | HAI | 1.8° | 0.3° |
SBD | CAX | CAL | HAL | 1.8° | 0.1° |
CAZ | CAY | CAJ | HAJ | 179.7° | 179.9° |
CAY | CAZ | CAL | HAL | 179.7° | 180.0° |
SBC | NBA | CAP | HAP | 103.2° | 17.8° |
SBC | NBA | CAP | HAPA | 16.8° | 137.3° |
SBC | NBA | CAR | HAR | 14.6° | 149.9° |
SBC | NBA | CAR | HARA | 105.4° | 31.4° |
SBD | NBB | CAQ | HAQ | 48.8° | 154.0° |
SBD | NBB | CAQ | HAQA | 71.1° | 33.1° |
SBD | NBB | CAS | HAS | 6.4° | 20.7° |
SBD | NBB | CAS | HASA | 113.6° | 99.4° |
HAF | CAF | CAG | HAG | 0.6° | 0.4° |
HAF | CAF | CAH | HAH | 1.0° | 0.3° |
HAI | CAI | CAJ | HAJ | 0.3° | 0.3° |
HAM | CAM | CAP | HAP | 153.5° | 60.8° |
HAM | CAM | CAP | HAPA | 86.5° | 58.6° |
HAM | CAM | CAQ | HAQ | 77.0° | 79.3° |
HAM | CAM | CAQ | HAQA | 163.0° | 41.5° |
HAMA | CAM | CAP | HAP | 86.5° | 58.0° |
HAMA | CAM | CAP | HAPA | 33.5° | 177.5° |
HAMA | CAM | CAQ | HAQ | 42.9° | 161.8° |
HAMA | CAM | CAQ | HAQA | 77.1° | 77.4° |
HAN | CAN | CAO | HAO | 171.9° | 179.5° |
HAN | CAN | CAO | HAOA | 51.9° | 59.8° |
HANA | CAN | CAO | HAO | 52.0° | 59.8° |
HANA | CAN | CAO | HAOA | 68.0° | 60.8° |
HAR | CAR | CAS | HAS | 43.6° | 158.6° |
HAR | CAR | CAS | HASA | 76.3° | 38.5° |
HARA | CAR | CAS | HAS | 76.4° | 40.2° |
HARA | CAR | CAS | HASA | 163.7° | 79.9° |