U98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | SAD | sing | 1.66Å | 1.51Å | |
| FAB | CAG | sing | 1.40Å | 1.31Å | |
| OAC | SAD | doub | 1.42Å | 1.52Å | |
| SAD | OAE | doub | 1.42Å | 1.50Å | |
| SAD | CAM | sing | 1.76Å | 1.85Å | |
| FAF | CAG | sing | 1.40Å | 1.25Å | |
| CAG | CAH | sing | 1.51Å | 1.43Å | |
| CAG | FAO | sing | 1.40Å | 1.31Å | |
| CAH | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAP | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.42Å | Aromatic |
| CAJ | NAK | sing | 1.40Å | 1.36Å | |
| CAJ | CAR | doub | 1.39Å | 1.38Å | Aromatic |
| NAK | CAL | sing | 1.39Å | 1.35Å | |
| CAL | CAM | doub | 1.39Å | 1.41Å | Aromatic |
| CAL | NAS | sing | 1.32Å | 1.34Å | Aromatic |
| CAM | CAN | sing | 1.38Å | 1.37Å | Aromatic |
| CAN | CAU | doub | 1.39Å | 1.38Å | Aromatic |
| CAP | CAQ | doub | 1.38Å | 1.38Å | Aromatic |
| CAQ | CAR | sing | 1.38Å | 1.38Å | Aromatic |
| NAS | CAT | doub | 1.32Å | 1.40Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| NAK | HNAK | sing | 0.97Å | 1.00Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAU | HAU | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | SAD | OAC | 108.5° | 106.4° |
| NAA | SAD | OAE | 110.3° | 106.4° |
| NAA | SAD | CAM | 105.5° | 107.2° |
| SAD | NAA | HNAA | 109.5° | 120.0° |
| SAD | NAA | HNAB | 109.5° | 119.9° |
| FAB | CAG | FAF | 108.1° | 109.5° |
| FAB | CAG | CAH | 109.0° | 109.5° |
| FAB | CAG | FAO | 107.4° | 109.5° |
| OAC | SAD | OAE | 112.6° | 123.2° |
| OAC | SAD | CAM | 109.3° | 106.4° |
| OAE | SAD | CAM | 110.3° | 106.4° |
| SAD | CAM | CAL | 124.6° | 120.4° |
| SAD | CAM | CAN | 116.0° | 120.4° |
| FAF | CAG | CAH | 110.1° | 109.5° |
| FAF | CAG | FAO | 106.2° | 109.5° |
| CAH | CAG | FAO | 115.8° | 109.5° |
| CAG | CAH | CAI | 125.7° | 120.0° |
| CAG | CAH | CAP | 116.4° | 120.0° |
| CAI | CAH | CAP | 117.9° | 120.0° |
| CAH | CAI | CAJ | 122.2° | 120.0° |
| CAH | CAI | HAI | 118.9° | 120.0° |
| CAH | CAP | CAQ | 120.5° | 120.2° |
| CAH | CAP | HAP | 119.7° | 119.9° |
| CAI | CAJ | NAK | 129.1° | 120.1° |
| CAI | CAJ | CAR | 117.2° | 119.8° |
| CAJ | CAI | HAI | 118.9° | 120.0° |
| NAK | CAJ | CAR | 113.6° | 120.1° |
| CAJ | NAK | CAL | 125.5° | 120.0° |
| CAJ | NAK | HNAK | 117.3° | 120.0° |
| CAJ | CAR | CAQ | 121.0° | 120.0° |
| CAJ | CAR | HAR | 119.5° | 120.0° |
| NAK | CAL | CAM | 117.9° | 119.7° |
| NAK | CAL | NAS | 123.3° | 119.7° |
| CAL | NAK | HNAK | 117.2° | 120.0° |
| CAM | CAL | NAS | 118.8° | 120.6° |
| CAL | CAM | CAN | 119.3° | 119.1° |
| CAL | NAS | CAT | 123.3° | 121.6° |
| CAM | CAN | CAU | 121.0° | 118.5° |
| CAM | CAN | HAN | 119.5° | 120.8° |
| CAN | CAU | CAT | 120.2° | 119.3° |
| CAU | CAN | HAN | 119.5° | 120.7° |
| CAN | CAU | HAU | 119.9° | 120.3° |
| CAP | CAQ | CAR | 121.2° | 120.1° |
| CAQ | CAP | HAP | 119.7° | 119.9° |
| CAP | CAQ | HAQ | 119.4° | 120.0° |
| CAR | CAQ | HAQ | 119.4° | 120.0° |
| CAQ | CAR | HAR | 119.5° | 120.0° |
| NAS | CAT | CAU | 117.4° | 120.8° |
| NAS | CAT | HAT | 121.3° | 119.6° |
| CAU | CAT | HAT | 121.3° | 119.5° |
| CAT | CAU | HAU | 119.9° | 120.3° |
| HNAA | NAA | HNAB | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | SAD | OAC | OAE | 122.4° | 123.0° |
| NAA | SAD | OAC | CAM | 114.6° | 114.1° |
| NAA | SAD | OAE | CAM | 116.2° | 114.1° |
| NAA | SAD | CAM | CAL | 83.9° | 65.0° |
| NAA | SAD | CAM | CAN | 92.8° | 115.0° |
| SAD | NAA | HNAA | HNAB | 120.0° | 179.7° |
| FAB | CAG | FAF | CAH | 118.9° | 120.0° |
| FAB | CAG | FAF | FAO | 115.0° | 120.0° |
| FAB | CAG | CAH | FAO | 121.2° | 120.0° |
| FAB | CAG | CAH | CAI | 136.8° | 90.0° |
| FAB | CAG | CAH | CAP | 43.0° | 90.3° |
| OAC | SAD | OAE | CAM | 122.4° | 123.0° |
| OAC | SAD | CAM | CAL | 32.6° | 178.5° |
| OAC | SAD | CAM | CAN | 150.7° | 1.5° |
| OAC | SAD | NAA | HNAA | 180.0° | 113.5° |
| OAC | SAD | NAA | HNAB | 60.0° | 66.8° |
| OAE | SAD | CAM | CAL | 157.0° | 48.6° |
| OAE | SAD | CAM | CAN | 26.4° | 131.5° |
| OAE | SAD | NAA | HNAA | 56.1° | 113.5° |
| OAE | SAD | NAA | HNAB | 176.2° | 66.2° |
| SAD | CAM | CAL | NAK | 1.5° | 0.1° |
| SAD | CAM | CAL | CAN | 176.6° | 179.9° |
| SAD | CAM | CAL | NAS | 177.7° | 179.8° |
| SAD | CAM | CAN | CAU | 177.3° | 179.9° |
| CAM | SAD | NAA | HNAA | 63.0° | 0.0° |
| CAM | SAD | NAA | HNAB | 57.1° | 179.7° |
| SAD | CAM | CAN | HAN | 2.7° | 0.0° |
| FAF | CAG | CAH | FAO | 120.5° | 120.0° |
| FAF | CAG | CAH | CAI | 104.8° | 150.0° |
| FAF | CAG | CAH | CAP | 75.4° | 29.7° |
| CAG | CAH | CAI | CAP | 179.8° | 179.8° |
| CAG | CAH | CAI | CAJ | 179.1° | 180.0° |
| CAG | CAH | CAP | CAQ | 179.6° | 180.0° |
| CAG | CAH | CAI | HAI | 0.8° | 0.0° |
| CAG | CAH | CAP | HAP | 0.4° | 0.0° |
| FAO | CAG | CAH | CAI | 15.7° | 30.0° |
| FAO | CAG | CAH | CAP | 164.1° | 149.7° |
| CAH | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAH | CAI | CAJ | NAK | 178.3° | 180.0° |
| CAH | CAI | CAJ | CAR | 1.4° | 0.0° |
| CAI | CAH | CAP | CAQ | 0.6° | 0.3° |
| CAI | CAH | CAP | HAP | 179.4° | 179.7° |
| CAP | CAH | CAI | CAJ | 0.7° | 0.3° |
| CAH | CAP | CAQ | HAP | 180.0° | 180.0° |
| CAH | CAP | CAQ | CAR | 1.0° | 0.0° |
| CAP | CAH | CAI | HAI | 179.4° | 179.8° |
| CAH | CAP | CAQ | HAQ | 179.0° | 180.0° |
| CAI | CAJ | NAK | CAR | 177.1° | 180.0° |
| CAI | CAJ | NAK | CAL | 7.9° | 142.1° |
| CAI | CAJ | CAR | CAQ | 0.9° | 0.3° |
| CAI | CAJ | NAK | HNAK | 172.1° | 37.9° |
| CAI | CAJ | CAR | HAR | 179.1° | 180.0° |
| CAJ | NAK | CAL | HNAK | 180.0° | 180.0° |
| CAJ | NAK | CAL | CAM | 171.9° | 174.5° |
| CAJ | NAK | CAL | NAS | 9.0° | 5.9° |
| NAK | CAJ | CAR | CAQ | 178.3° | 179.7° |
| NAK | CAJ | CAI | HAI | 1.7° | 0.1° |
| NAK | CAJ | CAR | HAR | 1.7° | 0.1° |
| CAR | CAJ | NAK | CAL | 175.0° | 37.9° |
| CAJ | CAR | CAQ | CAP | 0.3° | 0.3° |
| CAJ | CAR | CAQ | HAR | 180.0° | 179.7° |
| CAR | CAJ | CAI | HAI | 178.7° | 180.0° |
| CAR | CAJ | NAK | HNAK | 5.0° | 142.1° |
| CAJ | CAR | CAQ | HAQ | 179.7° | 179.7° |
| NAK | CAL | CAM | NAS | 179.2° | 179.7° |
| NAK | CAL | CAM | CAN | 178.0° | 180.0° |
| NAK | CAL | NAS | CAT | 178.2° | 180.0° |
| CAL | CAM | CAN | CAU | 0.5° | 0.0° |
| CAM | CAL | NAS | CAT | 0.9° | 0.3° |
| CAM | CAL | NAK | HNAK | 8.1° | 5.5° |
| CAL | CAM | CAN | HAN | 179.6° | 179.9° |
| NAS | CAL | CAM | CAN | 1.1° | 0.3° |
| CAL | NAS | CAT | CAU | 0.0° | 0.0° |
| NAS | CAL | NAK | HNAK | 171.0° | 174.2° |
| CAL | NAS | CAT | HAT | 180.0° | 179.9° |
| CAM | CAN | CAU | HAN | 180.0° | 179.9° |
| CAM | CAN | CAU | CAT | 0.4° | 0.3° |
| CAM | CAN | CAU | HAU | 179.6° | 180.0° |
| CAN | CAU | CAT | NAS | 0.6° | 0.3° |
| CAN | CAU | CAT | HAU | 180.0° | 179.7° |
| CAN | CAU | CAT | HAT | 179.4° | 179.6° |
| CAP | CAQ | CAR | HAQ | 180.0° | 180.0° |
| CAP | CAQ | CAR | HAR | 179.7° | 180.0° |
| CAR | CAQ | CAP | HAP | 179.0° | 180.0° |
| NAS | CAT | CAU | HAT | 180.0° | 179.9° |
| NAS | CAT | CAU | HAU | 179.3° | 180.0° |
| CAT | CAU | CAN | HAN | 179.5° | 179.8° |
| HAN | CAN | CAU | HAU | 0.5° | 0.1° |
| HAP | CAP | CAQ | HAQ | 1.0° | 0.0° |
| HAQ | CAQ | CAR | HAR | 0.3° | 0.0° |
| HAT | CAT | CAU | HAU | 0.7° | 0.1° |
