Q97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAQ | sing | 1.53Å | 1.53Å | |
| CAB | CAR | sing | 1.53Å | 1.53Å | |
| OAC | CAV | sing | 1.36Å | 1.36Å | |
| OAD | CAW | sing | 1.36Å | 1.36Å | |
| CAE | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAX | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | CAY | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAY | doub | 1.40Å | 1.39Å | Aromatic |
| CAM | CAZ | sing | 1.40Å | 1.39Å | Aromatic |
| CAN | CAZ | doub | 1.40Å | 1.39Å | Aromatic |
| CAO | CBA | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | CBA | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | OAS | sing | 1.43Å | 1.44Å | |
| CAR | CAT | sing | 1.51Å | 1.53Å | |
| OAS | CAX | sing | 1.36Å | 1.37Å | |
| CAT | CAU | doub | 1.36Å | 1.38Å | |
| CAT | CAY | sing | 1.47Å | 1.39Å | |
| CAU | CAZ | sing | 1.48Å | 1.39Å | |
| CAU | CBA | sing | 1.48Å | 1.39Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| 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 | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAQ | OAS | 110.1° | 109.5° |
| CAQ | CAA | HAA | 109.5° | 109.5° |
| CAQ | CAA | HAAA | 109.5° | 109.5° |
| CAQ | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAQ | HAQ | 109.3° | 109.4° |
| CAA | CAQ | HAQA | 109.3° | 109.4° |
| CAB | CAR | CAT | 111.7° | 109.5° |
| CAR | CAB | HAB | 109.5° | 109.5° |
| CAR | CAB | HABA | 109.4° | 109.4° |
| CAR | CAB | HABB | 109.5° | 109.5° |
| CAB | CAR | HAR | 108.7° | 109.5° |
| CAB | CAR | HARA | 108.7° | 109.4° |
| OAC | CAV | CAE | 119.4° | 119.9° |
| OAC | CAV | CAF | 120.6° | 119.9° |
| CAV | OAC | HOAC | 109.5° | 114.0° |
| OAD | CAW | CAG | 119.9° | 119.9° |
| OAD | CAW | CAH | 120.0° | 119.9° |
| CAW | OAD | HOAD | 109.5° | 114.1° |
| CAK | CAE | CAV | 120.0° | 120.1° |
| CAE | CAK | CAY | 120.0° | 119.9° |
| CAK | CAE | HAE | 120.0° | 120.0° |
| CAE | CAK | HAK | 120.0° | 120.1° |
| CAE | CAV | CAF | 120.0° | 120.2° |
| CAV | CAE | HAE | 120.0° | 119.9° |
| CAL | CAF | CAV | 120.2° | 120.1° |
| CAF | CAL | CAY | 119.4° | 119.9° |
| CAL | CAF | HAF | 119.9° | 119.9° |
| CAF | CAL | HAL | 120.3° | 120.1° |
| CAV | CAF | HAF | 119.9° | 120.0° |
| CAM | CAG | CAW | 119.9° | 120.1° |
| CAG | CAM | CAZ | 120.1° | 119.9° |
| CAM | CAG | HAG | 120.1° | 120.0° |
| CAG | CAM | HAM | 119.9° | 120.0° |
| CAG | CAW | CAH | 120.1° | 120.1° |
| CAW | CAG | HAG | 120.1° | 119.9° |
| CAN | CAH | CAW | 120.0° | 120.1° |
| CAH | CAN | CAZ | 119.8° | 119.9° |
| CAN | CAH | HAH | 120.0° | 119.9° |
| CAH | CAN | HAN | 120.1° | 120.1° |
| CAW | CAH | HAH | 120.0° | 119.9° |
| CAO | CAI | CAX | 120.2° | 120.1° |
| CAI | CAO | CBA | 120.3° | 119.9° |
| CAO | CAI | HAI | 119.9° | 120.0° |
| CAI | CAO | HAO | 119.9° | 120.0° |
| CAI | CAX | CAJ | 119.5° | 120.2° |
| CAI | CAX | OAS | 120.5° | 120.0° |
| CAX | CAI | HAI | 119.9° | 119.9° |
| CAP | CAJ | CAX | 120.4° | 120.1° |
| CAJ | CAP | CBA | 119.9° | 119.9° |
| CAP | CAJ | HAJ | 119.8° | 119.9° |
| CAJ | CAP | HAP | 120.0° | 120.1° |
| CAJ | CAX | OAS | 119.9° | 119.9° |
| CAX | CAJ | HAJ | 119.8° | 120.0° |
| CAK | CAY | CAL | 120.5° | 119.7° |
| CAK | CAY | CAT | 118.3° | 120.1° |
| CAY | CAK | HAK | 120.0° | 120.0° |
| CAL | CAY | CAT | 121.3° | 120.1° |
| CAY | CAL | HAL | 120.3° | 120.0° |
| CAM | CAZ | CAN | 120.1° | 119.9° |
| CAM | CAZ | CAU | 119.1° | 120.1° |
| CAZ | CAM | HAM | 120.0° | 120.1° |
| CAN | CAZ | CAU | 120.7° | 120.0° |
| CAZ | CAN | HAN | 120.1° | 120.1° |
| CAO | CBA | CAP | 119.7° | 119.9° |
| CAO | CBA | CAU | 120.2° | 120.0° |
| CBA | CAO | HAO | 119.9° | 120.1° |
| CAP | CBA | CAU | 120.1° | 120.1° |
| CBA | CAP | HAP | 120.1° | 120.0° |
| CAQ | OAS | CAX | 111.3° | 117.0° |
| OAS | CAQ | HAQ | 109.2° | 109.5° |
| OAS | CAQ | HAQA | 109.2° | 109.5° |
| CAR | CAT | CAU | 123.4° | 120.0° |
| CAR | CAT | CAY | 122.4° | 120.0° |
| CAT | CAR | HAR | 108.7° | 109.5° |
| CAT | CAR | HARA | 108.7° | 109.5° |
| CAU | CAT | CAY | 114.2° | 120.0° |
| CAT | CAU | CAZ | 120.6° | 120.0° |
| CAT | CAU | CBA | 118.5° | 120.0° |
| CAZ | CAU | CBA | 120.9° | 120.0° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HAQ | CAQ | HAQA | 109.7° | 109.5° |
| HAR | CAR | HARA | 110.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAQ | OAS | HAQ | 120.0° | 120.0° |
| CAA | CAQ | OAS | HAQA | 120.0° | 120.0° |
| CAA | CAQ | OAS | CAX | 171.3° | 180.0° |
| CAQ | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAQ | CAA | HAA | HAAB | 120.0° | 120.1° |
| CAQ | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAQ | HAQ | HAQA | 119.7° | 119.9° |
| CAB | CAR | CAT | HAR | 120.0° | 120.0° |
| CAB | CAR | CAT | HARA | 120.0° | 119.9° |
| CAB | CAR | CAT | CAU | 98.2° | 94.0° |
| CAB | CAR | CAT | CAY | 84.1° | 86.0° |
| CAR | CAB | HAB | HABA | 120.0° | 120.0° |
| CAR | CAB | HAB | HABB | 120.0° | 120.0° |
| CAR | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAR | HAR | HARA | 119.1° | 120.0° |
| OAC | CAV | CAE | CAK | 180.0° | 180.0° |
| OAC | CAV | CAE | CAF | 179.9° | 180.0° |
| OAC | CAV | CAF | CAL | 179.7° | 180.0° |
| OAC | CAV | CAE | HAE | 0.0° | 0.3° |
| OAC | CAV | CAF | HAF | 0.3° | 0.0° |
| OAD | CAW | CAG | CAM | 179.8° | 180.0° |
| OAD | CAW | CAG | CAH | 179.6° | 179.9° |
| OAD | CAW | CAH | CAN | 179.9° | 180.0° |
| OAD | CAW | CAG | HAG | 0.2° | 0.4° |
| OAD | CAW | CAH | HAH | 0.1° | 0.1° |
| CAK | CAE | CAV | HAE | 180.0° | 179.7° |
| CAK | CAE | CAV | CAF | 0.1° | 0.0° |
| CAE | CAK | CAY | HAK | 180.0° | 180.0° |
| CAE | CAK | CAY | CAL | 0.5° | 0.0° |
| CAE | CAK | CAY | CAT | 179.6° | 180.0° |
| CAE | CAV | CAF | CAL | 0.2° | 0.0° |
| CAV | CAE | CAK | CAY | 0.0° | 0.0° |
| CAE | CAV | OAC | HOAC | 180.0° | 90.0° |
| CAE | CAV | CAF | HAF | 179.8° | 180.0° |
| CAV | CAE | CAK | HAK | 180.0° | 180.0° |
| CAL | CAF | CAV | HAF | 180.0° | 180.0° |
| CAF | CAL | CAY | CAK | 0.8° | 0.0° |
| CAF | CAL | CAY | HAL | 180.0° | 180.0° |
| CAF | CAL | CAY | CAT | 179.9° | 180.0° |
| CAV | CAF | CAL | CAY | 0.6° | 0.0° |
| CAF | CAV | OAC | HOAC | 0.1° | 90.0° |
| CAF | CAV | CAE | HAE | 179.9° | 179.8° |
| CAV | CAF | CAL | HAL | 179.3° | 180.0° |
| CAM | CAG | CAW | HAG | 180.0° | 179.7° |
| CAM | CAG | CAW | CAH | 0.2° | 0.1° |
| CAG | CAM | CAZ | HAM | 180.0° | 180.0° |
| CAG | CAM | CAZ | CAN | 0.5° | 0.0° |
| CAG | CAM | CAZ | CAU | 179.3° | 180.0° |
| CAG | CAW | CAH | CAN | 0.2° | 0.1° |
| CAW | CAG | CAM | CAZ | 0.3° | 0.0° |
| CAG | CAW | OAD | HOAD | 180.0° | 89.9° |
| CAG | CAW | CAH | HAH | 179.8° | 180.0° |
| CAW | CAG | CAM | HAM | 179.7° | 180.0° |
| CAN | CAH | CAW | HAH | 180.0° | 180.0° |
| CAH | CAN | CAZ | CAM | 0.5° | 0.0° |
| CAH | CAN | CAZ | HAN | 180.0° | 180.0° |
| CAH | CAN | CAZ | CAU | 179.3° | 179.9° |
| CAW | CAH | CAN | CAZ | 0.4° | 0.0° |
| CAH | CAW | OAD | HOAD | 0.4° | 90.0° |
| CAH | CAW | CAG | HAG | 179.8° | 179.7° |
| CAW | CAH | CAN | HAN | 179.6° | 180.0° |
| CAO | CAI | CAX | HAI | 180.0° | 179.7° |
| CAO | CAI | CAX | CAJ | 0.1° | 0.0° |
| CAI | CAO | CBA | HAO | 180.0° | 180.0° |
| CAI | CAO | CBA | CAP | 0.2° | 0.0° |
| CAO | CAI | CAX | OAS | 180.0° | 180.0° |
| CAI | CAO | CBA | CAU | 179.7° | 180.0° |
| CAI | CAX | CAJ | CAP | 0.2° | 0.0° |
| CAI | CAX | CAJ | OAS | 179.9° | 180.0° |
| CAX | CAI | CAO | CBA | 0.1° | 0.0° |
| CAI | CAX | OAS | CAQ | 19.6° | 180.0° |
| CAI | CAX | CAJ | HAJ | 179.8° | 180.0° |
| CAX | CAI | CAO | HAO | 179.9° | 180.0° |
| CAP | CAJ | CAX | HAJ | 180.0° | 180.0° |
| CAJ | CAP | CBA | CAO | 0.2° | 0.0° |
| CAJ | CAP | CBA | HAP | 180.0° | 179.9° |
| CAP | CAJ | CAX | OAS | 180.0° | 180.0° |
| CAJ | CAP | CBA | CAU | 179.8° | 180.0° |
| CAX | CAJ | CAP | CBA | 0.2° | 0.0° |
| CAJ | CAX | OAS | CAQ | 160.5° | 0.0° |
| CAJ | CAX | CAI | HAI | 179.9° | 179.7° |
| CAX | CAJ | CAP | HAP | 179.8° | 179.9° |
| CAK | CAY | CAL | CAT | 179.1° | 179.9° |
| CAK | CAY | CAT | CAR | 70.2° | 65.0° |
| CAK | CAY | CAT | CAU | 107.7° | 115.1° |
| CAY | CAK | CAE | HAE | 180.0° | 179.7° |
| CAK | CAY | CAL | HAL | 179.2° | 180.0° |
| CAL | CAY | CAT | CAR | 110.7° | 114.9° |
| CAL | CAY | CAT | CAU | 71.4° | 65.0° |
| CAY | CAL | CAF | HAF | 179.4° | 180.0° |
| CAL | CAY | CAK | HAK | 179.5° | 180.0° |
| CAM | CAZ | CAN | CAU | 178.7° | 179.9° |
| CAM | CAZ | CAU | CAT | 38.2° | 116.0° |
| CAM | CAZ | CAU | CBA | 139.1° | 63.9° |
| CAZ | CAM | CAG | HAG | 179.7° | 179.7° |
| CAM | CAZ | CAN | HAN | 179.5° | 179.9° |
| CAN | CAZ | CAU | CAT | 143.1° | 64.1° |
| CAN | CAZ | CAU | CBA | 39.7° | 116.1° |
| CAZ | CAN | CAH | HAH | 179.6° | 180.0° |
| CAN | CAZ | CAM | HAM | 179.5° | 180.0° |
| CAO | CBA | CAP | CAU | 179.6° | 180.0° |
| CAO | CBA | CAU | CAT | 123.8° | 115.0° |
| CAO | CBA | CAU | CAZ | 53.5° | 65.1° |
| CBA | CAO | CAI | HAI | 179.9° | 179.8° |
| CAO | CBA | CAP | HAP | 179.8° | 179.9° |
| CAP | CBA | CAU | CAT | 55.8° | 64.9° |
| CAP | CBA | CAU | CAZ | 126.9° | 114.9° |
| CBA | CAP | CAJ | HAJ | 179.8° | 180.0° |
| CAP | CBA | CAO | HAO | 179.8° | 180.0° |
| OAS | CAQ | CAA | HAA | 180.0° | 180.0° |
| OAS | CAQ | CAA | HAAA | 60.0° | 60.0° |
| OAS | CAQ | CAA | HAAB | 60.0° | 60.0° |
| OAS | CAQ | HAQ | HAQA | 119.7° | 120.1° |
| CAR | CAT | CAU | CAY | 177.9° | 179.9° |
| CAR | CAT | CAU | CAZ | 0.9° | 6.2° |
| CAR | CAT | CAU | CBA | 178.2° | 173.7° |
| CAT | CAR | CAB | HAB | 180.0° | 173.2° |
| CAT | CAR | CAB | HABA | 60.0° | 66.8° |
| CAT | CAR | CAB | HABB | 60.0° | 53.2° |
| CAT | CAR | HAR | HARA | 119.1° | 120.0° |
| OAS | CAX | CAI | HAI | 0.0° | 0.3° |
| OAS | CAX | CAJ | HAJ | 0.0° | 0.0° |
| CAX | OAS | CAQ | HAQ | 51.3° | 60.0° |
| CAX | OAS | CAQ | HAQA | 68.7° | 60.1° |
| CAT | CAU | CAZ | CBA | 177.2° | 179.9° |
| CAU | CAT | CAR | HAR | 21.7° | 146.0° |
| CAU | CAT | CAR | HARA | 141.7° | 25.9° |
| CAY | CAT | CAU | CAZ | 176.9° | 173.8° |
| CAY | CAT | CAU | CBA | 0.4° | 6.4° |
| CAT | CAY | CAK | HAK | 0.4° | 0.0° |
| CAT | CAY | CAL | HAL | 0.1° | 0.1° |
| CAY | CAT | CAR | HAR | 155.9° | 34.0° |
| CAY | CAT | CAR | HARA | 35.9° | 154.0° |
| CAU | CAZ | CAM | HAM | 0.8° | 0.0° |
| CAU | CAZ | CAN | HAN | 0.7° | 0.0° |
| CAU | CBA | CAO | HAO | 0.2° | 0.0° |
| CAU | CBA | CAP | HAP | 0.2° | 0.1° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAQ | HAQ | 60.0° | 60.0° |
| HAA | CAA | CAQ | HAQA | 60.0° | 60.0° |
| HAAA | CAA | CAQ | HAQ | 60.0° | 60.0° |
| HAAA | CAA | CAQ | HAQA | 180.0° | 180.0° |
| HAAB | CAA | CAQ | HAQ | 180.0° | 179.9° |
| HAAB | CAA | CAQ | HAQA | 60.0° | 60.1° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CAR | HAR | 60.0° | 66.7° |
| HAB | CAB | CAR | HARA | 60.0° | 53.3° |
| HABA | CAB | CAR | HAR | 60.0° | 53.2° |
| HABA | CAB | CAR | HARA | 180.0° | 173.2° |
| HABB | CAB | CAR | HAR | 180.0° | 173.2° |
| HABB | CAB | CAR | HARA | 60.0° | 66.8° |
| HAE | CAE | CAK | HAK | 0.0° | 0.3° |
| HAF | CAF | CAL | HAL | 0.7° | 0.0° |
| HAG | CAG | CAM | HAM | 0.3° | 0.3° |
| HAH | CAH | CAN | HAN | 0.4° | 0.1° |
| HAI | CAI | CAO | HAO | 0.1° | 0.3° |
| HAJ | CAJ | CAP | HAP | 0.2° | 0.1° |
