LDN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAI | CAA | doub | 1.36Å | 1.40Å | Aromatic |
CAA | CAB | sing | 1.39Å | 1.38Å | Aromatic |
CAA | HAA | sing | 1.08Å | 1.08Å | |
CAJ | CAB | doub | 1.36Å | 1.38Å | Aromatic |
CAB | HAB | sing | 1.08Å | 1.08Å | |
CAC | NAR | sing | 1.31Å | 1.31Å | Aromatic |
CAC | CAD | doub | 1.39Å | 1.39Å | Aromatic |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAD | CAY | sing | 1.39Å | 1.39Å | Aromatic |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAV | CAE | doub | 1.39Å | 1.40Å | Aromatic |
CAE | CAG | sing | 1.38Å | 1.40Å | Aromatic |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAF | CAV | sing | 1.39Å | 1.39Å | Aromatic |
CAF | CAH | doub | 1.38Å | 1.40Å | Aromatic |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAX | CAG | doub | 1.39Å | 1.38Å | Aromatic |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAH | CAX | sing | 1.39Å | 1.38Å | Aromatic |
CAH | HAH | sing | 1.08Å | 1.08Å | |
CBA | CAI | sing | 1.40Å | 1.38Å | Aromatic |
CAI | HAI | sing | 1.08Å | 1.08Å | |
CBB | CAJ | sing | 1.40Å | 1.40Å | Aromatic |
CAJ | HAJ | sing | 1.08Å | 1.08Å | |
NAS | CAK | doub | 1.31Å | 1.33Å | Aromatic |
CAK | CAW | sing | 1.41Å | 1.40Å | Aromatic |
CAK | HAK | sing | 1.08Å | 1.08Å | |
CAZ | CAL | sing | 1.40Å | 1.34Å | Aromatic |
CAL | NAT | doub | 1.31Å | 1.35Å | Aromatic |
CAL | HAL | sing | 1.08Å | 1.08Å | |
CAW | CAM | doub | 1.37Å | 1.39Å | Aromatic |
NBE | CAM | sing | 1.36Å | 1.40Å | Aromatic |
CAM | HAM | sing | 1.08Å | 1.08Å | |
NAU | CAN | sing | 1.47Å | 1.47Å | |
CAP | CAN | sing | 1.53Å | 1.56Å | |
CAN | HAN | sing | 1.09Å | 1.10Å | |
CAN | HANA | sing | 1.09Å | 1.10Å | |
CAQ | CAO | sing | 1.53Å | 1.51Å | |
CAO | NAU | sing | 1.47Å | 1.48Å | |
CAO | HAO | sing | 1.09Å | 1.10Å | |
CAO | HAOA | sing | 1.09Å | 1.10Å | |
NBD | CAP | sing | 1.47Å | 1.52Å | |
CAP | HAP | sing | 1.09Å | 1.10Å | |
CAP | HAPA | sing | 1.09Å | 1.10Å | |
CAQ | NBD | sing | 1.47Å | 1.47Å | |
CAQ | HAQ | sing | 1.09Å | 1.10Å | |
CAQ | HAQA | sing | 1.09Å | 1.10Å | |
NAR | CBA | doub | 1.34Å | 1.36Å | Aromatic |
NAS | CBC | sing | 1.34Å | 1.35Å | Aromatic |
NBE | NAT | sing | 1.40Å | 1.26Å | Aromatic |
NAU | HNAU | sing | 1.01Å | 1.00Å | |
CAW | CAV | sing | 1.48Å | 1.43Å | Aromatic |
CAX | NBD | sing | 1.40Å | 1.40Å | |
CAY | CBB | doub | 1.46Å | 1.41Å | Aromatic |
CAY | CAZ | sing | 1.47Å | 1.42Å | Aromatic |
CBC | CAZ | doub | 1.40Å | 1.41Å | Aromatic |
CBA | CBB | sing | 1.42Å | 1.39Å | Aromatic |
CBC | NBE | sing | 1.37Å | 1.40Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAI | CAA | CAB | 118.8° | 121.1° |
CAI | CAA | HAA | 120.6° | 119.4° |
CAA | CAI | CBA | 121.5° | 119.7° |
CAA | CAI | HAI | 119.3° | 120.1° |
CAB | CAA | HAA | 120.6° | 119.4° |
CAA | CAB | CAJ | 120.0° | 120.8° |
CAA | CAB | HAB | 120.0° | 119.6° |
CAJ | CAB | HAB | 120.0° | 119.6° |
CAB | CAJ | CBB | 121.7° | 119.6° |
CAB | CAJ | HAJ | 119.2° | 120.3° |
NAR | CAC | CAD | 121.7° | 122.6° |
NAR | CAC | HAC | 119.2° | 118.7° |
CAC | NAR | CBA | 119.3° | 122.4° |
CAD | CAC | HAC | 119.2° | 118.7° |
CAC | CAD | CAY | 121.8° | 119.5° |
CAC | CAD | HAD | 119.1° | 120.3° |
CAY | CAD | HAD | 119.1° | 120.2° |
CAD | CAY | CBB | 115.7° | 117.1° |
CAD | CAY | CAZ | 118.6° | 121.4° |
CAV | CAE | CAG | 122.0° | 120.0° |
CAV | CAE | HAE | 119.0° | 120.0° |
CAE | CAV | CAF | 117.0° | 119.9° |
CAE | CAV | CAW | 121.4° | 120.1° |
CAG | CAE | HAE | 119.0° | 120.0° |
CAE | CAG | CAX | 120.3° | 120.0° |
CAE | CAG | HAG | 119.9° | 120.0° |
CAV | CAF | CAH | 120.6° | 119.9° |
CAV | CAF | HAF | 119.7° | 120.1° |
CAF | CAV | CAW | 121.5° | 120.0° |
CAH | CAF | HAF | 119.7° | 120.0° |
CAF | CAH | CAX | 121.7° | 120.0° |
CAF | CAH | HAH | 119.1° | 120.0° |
CAX | CAG | HAG | 119.8° | 120.0° |
CAG | CAX | CAH | 118.4° | 120.1° |
CAG | CAX | NBD | 122.6° | 119.9° |
CAX | CAH | HAH | 119.2° | 120.0° |
CAH | CAX | NBD | 118.8° | 119.9° |
CBA | CAI | HAI | 119.2° | 120.2° |
CAI | CBA | NAR | 118.8° | 121.2° |
CAI | CBA | CBB | 119.6° | 119.0° |
CBB | CAJ | HAJ | 119.2° | 120.2° |
CAJ | CBB | CAY | 121.7° | 121.6° |
CAJ | CBB | CBA | 118.4° | 119.9° |
NAS | CAK | CAW | 121.8° | 120.1° |
NAS | CAK | HAK | 119.1° | 119.9° |
CAK | NAS | CBC | 122.1° | 121.0° |
CAW | CAK | HAK | 119.1° | 120.0° |
CAK | CAW | CAM | 116.7° | 119.2° |
CAK | CAW | CAV | 123.5° | 120.5° |
CAZ | CAL | NAT | 109.8° | 108.8° |
CAZ | CAL | HAL | 125.1° | 125.6° |
CAL | CAZ | CAY | 126.1° | 126.5° |
CAL | CAZ | CBC | 105.2° | 107.1° |
NAT | CAL | HAL | 125.1° | 125.6° |
CAL | NAT | NBE | 109.9° | 109.4° |
CAW | CAM | NBE | 121.7° | 119.0° |
CAW | CAM | HAM | 119.1° | 120.5° |
CAM | CAW | CAV | 119.7° | 120.4° |
NBE | CAM | HAM | 119.2° | 120.5° |
CAM | NBE | NAT | 132.1° | 132.1° |
CAM | NBE | CBC | 118.0° | 119.9° |
NAU | CAN | CAP | 113.4° | 109.4° |
NAU | CAN | HAN | 108.2° | 109.5° |
NAU | CAN | HANA | 108.2° | 109.5° |
CAN | NAU | CAO | 114.7° | 110.9° |
CAN | NAU | HNAU | 107.8° | 111.0° |
CAP | CAN | HAN | 108.2° | 109.5° |
CAP | CAN | HANA | 108.2° | 109.5° |
CAN | CAP | NBD | 116.2° | 109.4° |
CAN | CAP | HAP | 107.3° | 109.5° |
CAN | CAP | HAPA | 107.3° | 109.5° |
HAN | CAN | HANA | 110.7° | 109.5° |
CAQ | CAO | NAU | 111.5° | 109.4° |
CAQ | CAO | HAO | 108.8° | 109.5° |
CAQ | CAO | HAOA | 108.8° | 109.5° |
CAO | CAQ | NBD | 110.3° | 109.3° |
CAO | CAQ | HAQ | 109.2° | 109.5° |
CAO | CAQ | HAQA | 109.2° | 109.5° |
NAU | CAO | HAO | 108.8° | 109.5° |
NAU | CAO | HAOA | 108.8° | 109.5° |
CAO | NAU | HNAU | 107.8° | 111.0° |
HAO | CAO | HAOA | 110.1° | 109.5° |
NBD | CAP | HAP | 107.3° | 109.5° |
NBD | CAP | HAPA | 107.3° | 109.4° |
CAP | NBD | CAQ | 123.1° | 110.9° |
CAP | NBD | CAX | 118.7° | 111.0° |
HAP | CAP | HAPA | 111.6° | 109.5° |
NBD | CAQ | HAQ | 109.2° | 109.5° |
NBD | CAQ | HAQA | 109.2° | 109.5° |
CAQ | NBD | CAX | 117.2° | 111.0° |
HAQ | CAQ | HAQA | 109.7° | 109.5° |
NAR | CBA | CBB | 121.6° | 119.8° |
NAS | CBC | CAZ | 135.1° | 132.3° |
NAS | CBC | NBE | 119.6° | 120.9° |
NAT | NBE | CBC | 109.8° | 108.0° |
CBB | CAY | CAZ | 125.4° | 121.4° |
CAY | CBB | CBA | 119.8° | 118.5° |
CAY | CAZ | CBC | 128.6° | 126.4° |
CAZ | CBC | NBE | 105.3° | 106.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAI | CAA | CAB | HAA | 180.0° | 179.7° |
CAI | CAA | CAB | CAJ | 2.4° | 0.3° |
CAI | CAA | CAB | HAB | 177.6° | 179.7° |
CAA | CAI | CBA | HAI | 180.0° | 180.0° |
CAA | CAI | CBA | NAR | 179.2° | 180.0° |
CAA | CAI | CBA | CBB | 0.7° | 0.6° |
CAA | CAB | CAJ | HAB | 180.0° | 180.0° |
CAB | CAA | CAI | CBA | 1.6° | 0.0° |
CAB | CAA | CAI | HAI | 178.4° | 180.0° |
CAA | CAB | CAJ | CBB | 2.4° | 0.0° |
CAA | CAB | CAJ | HAJ | 177.5° | 180.0° |
HAA | CAA | CAB | CAJ | 177.6° | 180.0° |
HAA | CAA | CAB | HAB | 2.4° | 0.0° |
HAA | CAA | CAI | CBA | 178.4° | 179.7° |
HAA | CAA | CAI | HAI | 1.6° | 0.2° |
CAB | CAJ | CBB | HAJ | 180.0° | 180.0° |
CAB | CAJ | CBB | CAY | 179.0° | 179.8° |
CAB | CAJ | CBB | CBA | 1.5° | 0.5° |
HAB | CAB | CAJ | CBB | 177.6° | 180.0° |
HAB | CAB | CAJ | HAJ | 2.4° | 0.0° |
NAR | CAC | CAD | HAC | 180.0° | 178.9° |
NAR | CAC | CAD | CAY | 0.5° | 1.1° |
NAR | CAC | CAD | HAD | 179.5° | 179.9° |
CAC | NAR | CBA | CAI | 178.9° | 180.0° |
CAC | NAR | CBA | CBB | 1.1° | 0.6° |
CAC | CAD | CAY | HAD | 180.0° | 178.9° |
CAD | CAC | NAR | CBA | 0.9° | 1.1° |
CAC | CAD | CAY | CBB | 1.7° | 0.6° |
CAC | CAD | CAY | CAZ | 176.6° | 180.0° |
HAC | CAC | CAD | CAY | 179.5° | 180.0° |
HAC | CAC | CAD | HAD | 0.5° | 1.1° |
HAC | CAC | NAR | CBA | 179.1° | 180.0° |
CAD | CAY | CBB | CAJ | 177.9° | 179.7° |
CAD | CAY | CAZ | CAL | 45.1° | 64.9° |
CAD | CAY | CBB | CAZ | 174.5° | 179.5° |
CAD | CAY | CAZ | CBC | 135.7° | 115.1° |
CAD | CAY | CBB | CBA | 1.5° | 0.1° |
HAD | CAD | CAY | CBB | 178.3° | 179.4° |
HAD | CAD | CAY | CAZ | 3.4° | 1.1° |
CAV | CAE | CAG | HAE | 180.0° | 179.6° |
CAE | CAV | CAF | CAW | 176.7° | 180.0° |
CAE | CAV | CAF | CAH | 1.2° | 0.6° |
CAE | CAV | CAF | HAF | 178.8° | 179.9° |
CAV | CAE | CAG | CAX | 1.4° | 0.4° |
CAV | CAE | CAG | HAG | 178.6° | 179.7° |
CAE | CAV | CAW | CAK | 163.2° | 115.0° |
CAE | CAV | CAW | CAM | 19.7° | 65.0° |
CAG | CAE | CAV | CAF | 1.9° | 0.0° |
CAE | CAG | CAX | HAG | 180.0° | 179.9° |
CAE | CAG | CAX | CAH | 0.2° | 0.1° |
CAG | CAE | CAV | CAW | 178.5° | 180.0° |
CAE | CAG | CAX | NBD | 176.1° | 179.4° |
HAE | CAE | CAV | CAF | 178.2° | 179.7° |
HAE | CAE | CAG | CAX | 178.6° | 180.0° |
HAE | CAE | CAG | HAG | 1.4° | 0.1° |
HAE | CAE | CAV | CAW | 1.5° | 0.3° |
CAV | CAF | CAH | HAF | 180.0° | 179.4° |
CAV | CAF | CAH | CAX | 0.1° | 0.9° |
CAV | CAF | CAH | HAH | 179.9° | 180.0° |
CAF | CAV | CAW | CAK | 20.3° | 65.0° |
CAF | CAV | CAW | CAM | 156.8° | 115.0° |
CAF | CAH | CAX | CAG | 0.4° | 0.5° |
CAF | CAH | CAX | HAH | 180.0° | 179.1° |
CAH | CAF | CAV | CAW | 177.8° | 179.4° |
CAF | CAH | CAX | NBD | 176.9° | 180.0° |
HAF | CAF | CAH | CAX | 179.9° | 179.8° |
HAF | CAF | CAH | HAH | 0.1° | 0.6° |
HAF | CAF | CAV | CAW | 2.1° | 0.1° |
CAG | CAX | CAH | NBD | 176.5° | 179.5° |
CAG | CAX | CAH | HAH | 179.6° | 179.7° |
CAG | CAX | NBD | CAP | 30.3° | 123.3° |
CAG | CAX | NBD | CAQ | 160.9° | 0.5° |
HAG | CAG | CAX | CAH | 179.7° | 180.0° |
HAG | CAG | CAX | NBD | 3.9° | 0.5° |
CAH | CAX | NBD | CAP | 146.0° | 56.2° |
CAH | CAX | NBD | CAQ | 22.8° | 180.0° |
HAH | CAH | CAX | NBD | 3.1° | 0.8° |
CAI | CBA | CBB | CAJ | 0.7° | 0.8° |
CAI | CBA | NAR | CBB | 179.9° | 179.4° |
CAI | CBA | CBB | CAY | 179.9° | 179.5° |
HAI | CAI | CBA | NAR | 0.8° | 0.0° |
HAI | CAI | CBA | CBB | 179.2° | 179.5° |
CAJ | CBB | CBA | NAR | 179.2° | 179.7° |
CAJ | CBB | CAY | CBA | 179.4° | 179.6° |
CAJ | CBB | CAY | CAZ | 3.4° | 0.8° |
HAJ | CAJ | CBB | CAY | 1.0° | 0.2° |
HAJ | CAJ | CBB | CBA | 178.4° | 179.5° |
NAS | CAK | CAW | HAK | 180.0° | 179.7° |
NAS | CAK | CAW | CAM | 2.4° | 0.3° |
NAS | CAK | CAW | CAV | 179.5° | 179.8° |
CAK | NAS | CBC | CAZ | 178.7° | 180.0° |
CAK | NAS | CBC | NBE | 1.7° | 0.0° |
CAK | CAW | CAM | CAV | 177.3° | 180.0° |
CAK | CAW | CAM | NBE | 2.0° | 0.5° |
CAK | CAW | CAM | HAM | 178.0° | 180.0° |
CAW | CAK | NAS | CBC | 2.3° | 0.0° |
HAK | CAK | CAW | CAM | 177.6° | 180.0° |
HAK | CAK | NAS | CBC | 177.7° | 179.7° |
HAK | CAK | CAW | CAV | 0.4° | 0.0° |
CAZ | CAL | NAT | HAL | 180.0° | 179.9° |
CAL | CAZ | CBC | NAS | 179.9° | 180.0° |
CAZ | CAL | NAT | NBE | 1.9° | 0.0° |
CAL | CAZ | CAY | CBB | 129.2° | 114.5° |
CAL | CAZ | CAY | CBC | 179.1° | 180.0° |
CAL | CAZ | CBC | NBE | 0.2° | 0.0° |
CAL | NAT | NBE | CAM | 179.2° | 179.7° |
NAT | CAL | CAZ | CAY | 178.4° | 180.0° |
NAT | CAL | CAZ | CBC | 0.9° | 0.0° |
CAL | NAT | NBE | CBC | 2.0° | 0.0° |
HAL | CAL | NAT | NBE | 178.1° | 179.9° |
HAL | CAL | CAZ | CAY | 1.6° | 0.1° |
HAL | CAL | CAZ | CBC | 179.1° | 179.9° |
CAW | CAM | NBE | HAM | 180.0° | 179.5° |
CAW | CAM | NBE | NAT | 178.5° | 179.8° |
CAW | CAM | NBE | CBC | 1.5° | 0.5° |
CAM | NBE | CBC | NAS | 1.2° | 0.3° |
CAM | NBE | NAT | CBC | 177.3° | 179.7° |
NBE | CAM | CAW | CAV | 179.2° | 179.5° |
CAM | NBE | CBC | CAZ | 179.1° | 179.7° |
HAM | CAM | NBE | NAT | 1.5° | 0.3° |
HAM | CAM | CAW | CAV | 0.8° | 0.0° |
HAM | CAM | NBE | CBC | 178.5° | 180.0° |
NAU | CAN | CAP | HAN | 120.0° | 120.0° |
NAU | CAN | CAP | HANA | 120.0° | 119.9° |
NAU | CAN | HAN | HANA | 118.4° | 120.0° |
CAN | NAU | CAO | CAQ | 66.1° | 59.3° |
CAN | NAU | CAO | HNAU | 120.0° | 123.9° |
CAN | NAU | CAO | HAO | 53.9° | 179.3° |
CAN | NAU | CAO | HAOA | 173.9° | 60.7° |
NAU | CAN | CAP | NBD | 3.7° | 58.5° |
NAU | CAN | CAP | HAP | 116.3° | 61.5° |
NAU | CAN | CAP | HAPA | 123.7° | 178.4° |
CAP | CAN | HAN | HANA | 118.4° | 120.1° |
CAP | CAN | NAU | CAO | 35.9° | 59.3° |
CAN | CAP | NBD | HAP | 120.0° | 120.0° |
CAN | CAP | NBD | HAPA | 120.0° | 119.9° |
CAN | CAP | HAP | HAPA | 117.2° | 120.1° |
CAN | CAP | NBD | CAQ | 16.5° | 59.4° |
CAP | CAN | NAU | HNAU | 84.1° | 176.7° |
CAN | CAP | NBD | CAX | 175.4° | 176.8° |
HAN | CAN | NAU | CAO | 84.1° | 60.7° |
HAN | CAN | CAP | NBD | 123.7° | 61.5° |
HAN | CAN | CAP | HAP | 3.7° | 178.5° |
HAN | CAN | CAP | HAPA | 116.3° | 58.4° |
HAN | CAN | NAU | HNAU | 155.9° | 63.3° |
HANA | CAN | NAU | CAO | 155.9° | 179.3° |
HANA | CAN | CAP | NBD | 116.3° | 178.4° |
HANA | CAN | CAP | HAP | 123.7° | 58.4° |
HANA | CAN | CAP | HAPA | 3.7° | 61.7° |
HANA | CAN | NAU | HNAU | 35.9° | 56.8° |
CAQ | CAO | NAU | HAO | 120.0° | 120.0° |
CAQ | CAO | NAU | HAOA | 120.0° | 120.0° |
CAQ | CAO | HAO | HAOA | 119.2° | 120.1° |
CAO | CAQ | NBD | CAP | 10.5° | 59.3° |
CAO | CAQ | NBD | HAQ | 120.0° | 120.0° |
CAO | CAQ | NBD | HAQA | 120.0° | 119.9° |
CAO | CAQ | HAQ | HAQA | 119.7° | 120.0° |
CAQ | CAO | NAU | HNAU | 53.9° | 176.8° |
CAO | CAQ | NBD | CAX | 157.8° | 176.8° |
NAU | CAO | HAO | HAOA | 119.2° | 120.0° |
NAU | CAO | CAQ | NBD | 50.0° | 58.4° |
NAU | CAO | CAQ | HAQ | 69.9° | 178.4° |
NAU | CAO | CAQ | HAQA | 170.0° | 61.6° |
HAO | CAO | CAQ | NBD | 70.0° | 178.3° |
HAO | CAO | CAQ | HAQ | 170.0° | 61.7° |
HAO | CAO | CAQ | HAQA | 50.0° | 58.4° |
HAO | CAO | NAU | HNAU | 173.9° | 56.8° |
HAOA | CAO | CAQ | NBD | 170.0° | 61.6° |
HAOA | CAO | CAQ | HAQ | 50.0° | 58.4° |
HAOA | CAO | CAQ | HAQA | 70.0° | 178.5° |
HAOA | CAO | NAU | HNAU | 66.1° | 63.2° |
NBD | CAP | HAP | HAPA | 117.2° | 120.0° |
CAP | NBD | CAQ | CAX | 168.2° | 123.9° |
CAP | NBD | CAQ | HAQ | 109.6° | 179.3° |
CAP | NBD | CAQ | HAQA | 130.5° | 60.6° |
HAP | CAP | NBD | CAQ | 103.5° | 60.7° |
HAP | CAP | NBD | CAX | 64.6° | 63.2° |
HAPA | CAP | NBD | CAQ | 136.5° | 179.3° |
HAPA | CAP | NBD | CAX | 55.4° | 56.9° |
NBD | CAQ | HAQ | HAQA | 119.6° | 120.1° |
HAQ | CAQ | NBD | CAX | 82.2° | 56.9° |
HAQA | CAQ | NBD | CAX | 37.8° | 63.2° |
NAR | CBA | CBB | CAY | 0.2° | 0.1° |
NAS | CBC | NBE | NAT | 178.9° | 180.0° |
NAS | CBC | CAZ | CAY | 0.9° | 0.0° |
NAS | CBC | CAZ | NBE | 179.6° | 180.0° |
NAT | NBE | CBC | CAZ | 1.4° | 0.0° |
CBB | CAY | CAZ | CBC | 49.9° | 65.5° |
CAZ | CAY | CBB | CBA | 176.0° | 179.6° |
CAY | CAZ | CBC | NBE | 179.5° | 180.0° |