048
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAU | doub | 1.21Å | 1.23Å | |
| OAB | CAV | doub | 1.22Å | 1.23Å | |
| FAC | CAW | sing | 1.35Å | 1.34Å | |
| CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAZ | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAZ | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAY | sing | 1.39Å | 1.41Å | Aromatic |
| CAK | CAL | doub | 1.37Å | 1.40Å | Aromatic |
| CAK | CAX | sing | 1.39Å | 1.41Å | Aromatic |
| CAL | CBC | sing | 1.40Å | 1.40Å | Aromatic |
| CAM | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CBA | sing | 1.36Å | 1.39Å | Aromatic |
| CAN | CAY | doub | 1.39Å | 1.40Å | Aromatic |
| CAN | CBB | sing | 1.39Å | 1.40Å | Aromatic |
| CAO | CAP | sing | 1.52Å | 1.54Å | |
| CAO | CAQ | sing | 1.51Å | 1.54Å | |
| CAP | CAR | sing | 1.52Å | 1.53Å | |
| CAQ | CAU | sing | 1.52Å | 1.53Å | |
| CAR | CBA | sing | 1.52Å | 1.56Å | |
| NAS | CAV | sing | 1.35Å | 1.34Å | |
| NAS | CBB | sing | 1.40Å | 1.34Å | |
| NAT | CAX | sing | 1.39Å | 1.34Å | |
| NAT | CAY | sing | 1.40Å | 1.36Å | |
| CAU | CBC | sing | 1.47Å | 1.53Å | |
| CAV | CAZ | sing | 1.48Å | 1.53Å | |
| CAW | CBB | doub | 1.39Å | 1.39Å | Aromatic |
| CBA | CBC | doub | 1.40Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| 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 | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| 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 | |
| NAS | HNAS | sing | 0.97Å | 1.00Å | |
| NAT | HNAT | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAU | CAQ | 118.6° | 121.2° |
| OAA | CAU | CBC | 119.7° | 121.3° |
| OAB | CAV | NAS | 125.1° | 120.0° |
| OAB | CAV | CAZ | 119.8° | 120.0° |
| FAC | CAW | CAI | 121.1° | 120.0° |
| FAC | CAW | CBB | 118.3° | 120.0° |
| CAE | CAD | CAF | 121.3° | 120.3° |
| CAD | CAE | CAG | 119.7° | 120.2° |
| CAE | CAD | HAD | 119.4° | 119.9° |
| CAD | CAE | HAE | 120.2° | 119.9° |
| CAD | CAF | CAH | 119.2° | 120.1° |
| CAF | CAD | HAD | 119.3° | 119.8° |
| CAD | CAF | HAF | 120.4° | 119.9° |
| CAE | CAG | CAZ | 119.2° | 119.8° |
| CAG | CAE | HAE | 120.1° | 119.9° |
| CAE | CAG | HAG | 120.4° | 120.1° |
| CAF | CAH | CAZ | 119.9° | 119.8° |
| CAH | CAF | HAF | 120.4° | 119.9° |
| CAF | CAH | HAH | 120.0° | 120.1° |
| CAG | CAZ | CAH | 120.7° | 119.7° |
| CAG | CAZ | CAV | 119.7° | 120.1° |
| CAZ | CAG | HAG | 120.4° | 120.1° |
| CAH | CAZ | CAV | 119.6° | 120.1° |
| CAZ | CAH | HAH | 120.1° | 120.1° |
| CAJ | CAI | CAW | 119.2° | 120.1° |
| CAI | CAJ | CAY | 121.2° | 120.1° |
| CAJ | CAI | HAI | 120.4° | 119.9° |
| CAI | CAJ | HAJ | 119.4° | 120.0° |
| CAI | CAW | CBB | 120.6° | 120.1° |
| CAW | CAI | HAI | 120.4° | 120.0° |
| CAJ | CAY | CAN | 118.4° | 120.0° |
| CAJ | CAY | NAT | 122.6° | 120.1° |
| CAY | CAJ | HAJ | 119.4° | 119.9° |
| CAL | CAK | CAX | 120.7° | 120.2° |
| CAK | CAL | CBC | 119.1° | 119.6° |
| CAL | CAK | HAK | 119.7° | 119.8° |
| CAK | CAL | HAL | 120.4° | 120.2° |
| CAK | CAX | CAM | 119.2° | 120.2° |
| CAK | CAX | NAT | 124.6° | 119.9° |
| CAX | CAK | HAK | 119.6° | 120.0° |
| CAL | CBC | CAU | 113.9° | 120.5° |
| CAL | CBC | CBA | 120.3° | 119.9° |
| CBC | CAL | HAL | 120.4° | 120.2° |
| CAX | CAM | CBA | 120.5° | 119.7° |
| CAM | CAX | NAT | 116.2° | 119.9° |
| CAX | CAM | HAM | 119.7° | 120.1° |
| CAM | CBA | CAR | 111.0° | 120.1° |
| CAM | CBA | CBC | 120.1° | 120.3° |
| CBA | CAM | HAM | 119.8° | 120.2° |
| CAY | CAN | CBB | 120.7° | 119.9° |
| CAN | CAY | NAT | 118.9° | 120.0° |
| CAY | CAN | HAN | 119.7° | 120.1° |
| CAN | CBB | NAS | 121.7° | 120.0° |
| CAN | CBB | CAW | 119.9° | 119.9° |
| CBB | CAN | HAN | 119.7° | 120.1° |
| CAP | CAO | CAQ | 111.5° | 114.2° |
| CAO | CAP | CAR | 109.0° | 111.5° |
| CAP | CAO | HAO | 109.0° | 108.6° |
| CAP | CAO | HAOA | 108.9° | 108.6° |
| CAO | CAP | HAP | 109.6° | 109.1° |
| CAO | CAP | HAPA | 109.6° | 109.1° |
| CAO | CAQ | CAU | 111.3° | 110.1° |
| CAQ | CAO | HAO | 109.0° | 108.5° |
| CAQ | CAO | HAOA | 109.0° | 108.5° |
| CAO | CAQ | HAQ | 109.0° | 109.4° |
| CAO | CAQ | HAQA | 109.0° | 109.4° |
| CAP | CAR | CBA | 114.3° | 109.3° |
| CAR | CAP | HAP | 109.6° | 109.1° |
| CAR | CAP | HAPA | 109.6° | 109.1° |
| CAP | CAR | HAR | 108.2° | 109.5° |
| CAP | CAR | HARA | 108.2° | 109.6° |
| CAQ | CAU | CBC | 121.7° | 117.5° |
| CAU | CAQ | HAQ | 109.0° | 109.3° |
| CAU | CAQ | HAQA | 109.0° | 109.3° |
| CAR | CBA | CBC | 128.9° | 119.6° |
| CBA | CAR | HAR | 108.3° | 109.5° |
| CBA | CAR | HARA | 108.3° | 109.5° |
| CAV | NAS | CBB | 125.1° | 120.0° |
| NAS | CAV | CAZ | 115.1° | 120.0° |
| CAV | NAS | HNAS | 117.5° | 120.1° |
| NAS | CBB | CAW | 118.4° | 120.1° |
| CBB | NAS | HNAS | 117.5° | 119.9° |
| CAX | NAT | CAY | 128.3° | 120.0° |
| CAX | NAT | HNAT | 115.9° | 120.0° |
| CAY | NAT | HNAT | 115.8° | 119.9° |
| CAU | CBC | CBA | 125.7° | 119.6° |
| HAO | CAO | HAOA | 109.5° | 108.4° |
| HAP | CAP | HAPA | 109.5° | 109.0° |
| HAQ | CAQ | HAQA | 109.5° | 109.3° |
| HAR | CAR | HARA | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAU | CBC | CAL | 39.7° | 67.1° |
| OAA | CAU | CAQ | CAO | 117.1° | 98.6° |
| OAA | CAU | CAQ | CBC | 179.3° | 180.0° |
| OAA | CAU | CBC | CBA | 140.6° | 114.0° |
| OAA | CAU | CAQ | HAQ | 3.2° | 21.6° |
| OAA | CAU | CAQ | HAQA | 122.7° | 141.2° |
| OAB | CAV | CAZ | CAG | 53.4° | 0.1° |
| OAB | CAV | CAZ | CAH | 125.2° | 180.0° |
| OAB | CAV | NAS | CAZ | 179.1° | 179.9° |
| OAB | CAV | NAS | CBB | 0.1° | 4.2° |
| OAB | CAV | NAS | HNAS | 179.9° | 175.8° |
| FAC | CAW | CAI | CAJ | 179.1° | 180.0° |
| FAC | CAW | CAI | CBB | 179.8° | 180.0° |
| FAC | CAW | CBB | CAN | 179.0° | 180.0° |
| FAC | CAW | CBB | NAS | 0.8° | 0.0° |
| FAC | CAW | CAI | HAI | 0.9° | 0.2° |
| CAE | CAD | CAF | HAD | 180.0° | 179.7° |
| CAD | CAE | CAG | HAE | 180.0° | 179.9° |
| CAE | CAD | CAF | CAH | 0.2° | 0.0° |
| CAD | CAE | CAG | CAZ | 0.2° | 0.0° |
| CAE | CAD | CAF | HAF | 179.8° | 180.0° |
| CAD | CAE | CAG | HAG | 179.8° | 179.9° |
| CAF | CAD | CAE | CAG | 0.6° | 0.0° |
| CAD | CAF | CAH | HAF | 180.0° | 180.0° |
| CAD | CAF | CAH | CAZ | 0.5° | 0.0° |
| CAF | CAD | CAE | HAE | 179.4° | 180.0° |
| CAD | CAF | CAH | HAH | 179.5° | 180.0° |
| CAE | CAG | CAZ | HAG | 180.0° | 179.9° |
| CAE | CAG | CAZ | CAH | 0.5° | 0.1° |
| CAE | CAG | CAZ | CAV | 179.1° | 180.0° |
| CAG | CAE | CAD | HAD | 179.4° | 179.7° |
| CAF | CAH | CAZ | CAG | 0.9° | 0.1° |
| CAF | CAH | CAZ | HAH | 180.0° | 179.9° |
| CAF | CAH | CAZ | CAV | 179.4° | 180.0° |
| CAH | CAF | CAD | HAD | 179.8° | 179.7° |
| CAG | CAZ | CAH | CAV | 178.6° | 179.9° |
| CAG | CAZ | CAV | NAS | 127.4° | 180.0° |
| CAZ | CAG | CAE | HAE | 179.8° | 179.9° |
| CAG | CAZ | CAH | HAH | 179.2° | 180.0° |
| CAH | CAZ | CAV | NAS | 54.0° | 0.1° |
| CAZ | CAH | CAF | HAF | 179.5° | 179.9° |
| CAH | CAZ | CAG | HAG | 179.5° | 180.0° |
| CAJ | CAI | CAW | HAI | 180.0° | 179.8° |
| CAI | CAJ | CAY | HAJ | 180.0° | 180.0° |
| CAI | CAJ | CAY | CAN | 1.9° | 0.0° |
| CAI | CAJ | CAY | NAT | 178.7° | 180.0° |
| CAJ | CAI | CAW | CBB | 0.7° | 0.1° |
| CAW | CAI | CAJ | CAY | 1.3° | 0.0° |
| CAI | CAW | CBB | CAN | 0.8° | 0.0° |
| CAI | CAW | CBB | NAS | 179.0° | 180.0° |
| CAW | CAI | CAJ | HAJ | 178.7° | 180.0° |
| CAJ | CAY | CAN | NAT | 176.9° | 180.0° |
| CAJ | CAY | CAN | CBB | 2.0° | 0.1° |
| CAJ | CAY | NAT | CAX | 59.9° | 154.9° |
| CAY | CAJ | CAI | HAI | 178.7° | 179.8° |
| CAJ | CAY | CAN | HAN | 178.0° | 180.0° |
| CAJ | CAY | NAT | HNAT | 120.1° | 25.0° |
| CAL | CAK | CAX | HAK | 180.0° | 179.7° |
| CAK | CAL | CBC | HAL | 180.0° | 180.0° |
| CAL | CAK | CAX | CAM | 0.2° | 0.7° |
| CAL | CAK | CAX | NAT | 179.3° | 179.2° |
| CAK | CAL | CBC | CAU | 179.8° | 178.0° |
| CAK | CAL | CBC | CBA | 0.4° | 0.9° |
| CAX | CAK | CAL | CBC | 0.4° | 0.2° |
| CAK | CAX | CAM | NAT | 179.2° | 180.0° |
| CAK | CAX | CAM | CBA | 0.1° | 0.2° |
| CAK | CAX | NAT | CAY | 0.9° | 34.2° |
| CAX | CAK | CAL | HAL | 179.6° | 179.8° |
| CAK | CAX | CAM | HAM | 179.9° | 179.7° |
| CAK | CAX | NAT | HNAT | 179.2° | 145.7° |
| CAL | CBC | CBA | CAM | 0.1° | 1.5° |
| CAL | CBC | CAU | CAQ | 141.0° | 113.0° |
| CAL | CBC | CBA | CAR | 178.7° | 177.5° |
| CAL | CBC | CAU | CBA | 179.8° | 178.9° |
| CBC | CAL | CAK | HAK | 179.6° | 179.5° |
| CAX | CAM | CBA | HAM | 180.0° | 179.8° |
| CAX | CAM | CBA | CAR | 178.7° | 178.0° |
| CAM | CAX | NAT | CAY | 178.2° | 145.7° |
| CAX | CAM | CBA | CBC | 0.1° | 1.0° |
| CAM | CAX | CAK | HAK | 179.8° | 179.0° |
| CAM | CAX | NAT | HNAT | 1.7° | 34.3° |
| CAM | CBA | CAR | CAP | 136.6° | 112.0° |
| CAM | CBA | CAR | CBC | 178.7° | 179.0° |
| CBA | CAM | CAX | NAT | 179.1° | 179.8° |
| CAM | CBA | CBC | CAU | 179.9° | 177.4° |
| CAM | CBA | CAR | HAR | 15.9° | 8.0° |
| CAM | CBA | CAR | HARA | 102.7° | 128.0° |
| CAY | CAN | CBB | HAN | 180.0° | 179.9° |
| CAY | CAN | CBB | NAS | 179.6° | 180.0° |
| CAN | CAY | NAT | CAX | 123.3° | 25.1° |
| CAY | CAN | CBB | CAW | 1.5° | 0.1° |
| CAN | CAY | CAJ | HAJ | 178.1° | 179.9° |
| CAN | CAY | NAT | HNAT | 56.7° | 154.9° |
| CAN | CBB | NAS | CAV | 45.5° | 34.5° |
| CAN | CBB | NAS | CAW | 178.1° | 180.0° |
| CBB | CAN | CAY | NAT | 178.9° | 179.9° |
| CAN | CBB | NAS | HNAS | 134.5° | 145.5° |
| CAP | CAO | CAQ | HAO | 120.3° | 121.2° |
| CAP | CAO | CAQ | HAOA | 120.3° | 121.2° |
| CAO | CAP | CAR | HAP | 119.9° | 120.5° |
| CAO | CAP | CAR | HAPA | 119.9° | 120.6° |
| CAP | CAO | CAQ | CAU | 80.0° | 64.5° |
| CAO | CAP | CAR | CBA | 74.0° | 87.4° |
| CAP | CAO | HAO | HAOA | 119.1° | 117.7° |
| CAO | CAP | HAP | HAPA | 120.2° | 119.0° |
| CAP | CAO | CAQ | HAQ | 159.8° | 175.4° |
| CAP | CAO | CAQ | HAQA | 40.3° | 55.7° |
| CAO | CAP | CAR | HAR | 165.3° | 152.7° |
| CAO | CAP | CAR | HARA | 46.7° | 32.6° |
| CAQ | CAO | CAP | CAR | 89.0° | 71.6° |
| CAO | CAQ | CAU | HAQ | 120.3° | 120.2° |
| CAO | CAQ | CAU | HAQA | 120.3° | 120.2° |
| CAO | CAQ | CAU | CBC | 62.3° | 81.4° |
| CAQ | CAO | HAO | HAOA | 119.1° | 117.6° |
| CAQ | CAO | CAP | HAP | 30.9° | 49.0° |
| CAQ | CAO | CAP | HAPA | 151.1° | 167.9° |
| CAO | CAQ | HAQ | HAQA | 119.2° | 119.8° |
| CAP | CAR | CBA | HAR | 120.7° | 119.9° |
| CAP | CAR | CBA | HARA | 120.7° | 120.0° |
| CAP | CAR | CBA | CBC | 44.7° | 69.0° |
| CAR | CAP | CAO | HAO | 31.3° | 49.7° |
| CAR | CAP | CAO | HAOA | 150.7° | 167.3° |
| CAR | CAP | HAP | HAPA | 120.2° | 119.0° |
| CAP | CAR | HAR | HARA | 117.7° | 120.2° |
| CAQ | CAU | CBC | CBA | 38.8° | 65.9° |
| CAU | CAQ | CAO | HAO | 40.3° | 56.8° |
| CAU | CAQ | CAO | HAOA | 159.7° | 174.3° |
| CAU | CAQ | HAQ | HAQA | 119.2° | 119.6° |
| CAR | CBA | CBC | CAU | 1.5° | 3.6° |
| CAR | CBA | CAM | HAM | 1.3° | 1.8° |
| CBA | CAR | CAP | HAP | 45.9° | 33.2° |
| CBA | CAR | CAP | HAPA | 166.1° | 152.1° |
| CBA | CAR | HAR | HARA | 117.8° | 120.0° |
| CAV | NAS | CBB | HNAS | 180.0° | 180.0° |
| CAV | NAS | CBB | CAW | 136.4° | 145.5° |
| CBB | NAS | CAV | CAZ | 179.0° | 175.7° |
| NAS | CBB | CAN | HAN | 0.4° | 0.0° |
| CAX | NAT | CAY | HNAT | 180.0° | 179.9° |
| NAT | CAX | CAK | HAK | 0.7° | 1.1° |
| NAT | CAX | CAM | HAM | 0.9° | 0.4° |
| NAT | CAY | CAJ | HAJ | 1.3° | 0.0° |
| NAT | CAY | CAN | HAN | 1.1° | 0.0° |
| CAU | CBC | CAL | HAL | 0.2° | 2.0° |
| CBC | CAU | CAQ | HAQ | 177.5° | 158.4° |
| CBC | CAU | CAQ | HAQA | 58.0° | 38.8° |
| CAV | CAZ | CAG | HAG | 0.9° | 0.1° |
| CAV | CAZ | CAH | HAH | 0.6° | 0.0° |
| CAZ | CAV | NAS | HNAS | 0.9° | 4.3° |
| CBB | CAW | CAI | HAI | 179.3° | 179.8° |
| CAW | CBB | CAN | HAN | 178.5° | 180.0° |
| CAW | CBB | NAS | HNAS | 43.6° | 34.5° |
| CBA | CBC | CAL | HAL | 179.6° | 179.1° |
| CBC | CBA | CAM | HAM | 179.9° | 179.2° |
| CBC | CBA | CAR | HAR | 165.4° | 171.1° |
| CBC | CBA | CAR | HARA | 76.0° | 51.0° |
| HAD | CAD | CAE | HAE | 0.6° | 0.3° |
| HAD | CAD | CAF | HAF | 0.2° | 0.3° |
| HAE | CAE | CAG | HAG | 0.2° | 0.0° |
| HAF | CAF | CAH | HAH | 0.5° | 0.0° |
| HAI | CAI | CAJ | HAJ | 1.3° | 0.2° |
| HAK | CAK | CAL | HAL | 0.4° | 0.5° |
| HAO | CAO | CAP | HAP | 151.2° | 170.2° |
| HAO | CAO | CAP | HAPA | 88.6° | 70.9° |
| HAO | CAO | CAQ | HAQ | 79.9° | 63.4° |
| HAO | CAO | CAQ | HAQA | 160.6° | 176.9° |
| HAOA | CAO | CAP | HAP | 89.4° | 72.2° |
| HAOA | CAO | CAP | HAPA | 30.8° | 46.7° |
| HAOA | CAO | CAQ | HAQ | 39.5° | 54.2° |
| HAOA | CAO | CAQ | HAQA | 80.0° | 65.5° |
| HAP | CAP | CAR | HAR | 74.8° | 86.8° |
| HAP | CAP | CAR | HARA | 166.6° | 153.1° |
| HAPA | CAP | CAR | HAR | 45.3° | 32.2° |
| HAPA | CAP | CAR | HARA | 73.2° | 88.0° |
