1AU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAX | CBB | doub | 1.41Å | 1.41Å | Aromatic |
| CBA | CBB | sing | 1.42Å | 1.40Å | Aromatic |
| CBB | CAO | sing | 1.40Å | 1.40Å | Aromatic |
| CAO | CAG | doub | 1.36Å | 1.40Å | Aromatic |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAF | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAM | CAF | doub | 1.36Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CBA | CAM | sing | 1.41Å | 1.40Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | CBA | doub | 1.41Å | 1.39Å | Aromatic |
| CAI | CAN | sing | 1.36Å | 1.39Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAI | CAL | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAL | CAX | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAX | NAS | sing | 1.40Å | 1.35Å | |
| CAU | NAS | sing | 1.35Å | 1.35Å | |
| NAS | HNAS | sing | 0.97Å | 1.00Å | |
| OAE | CAU | doub | 1.22Å | 1.24Å | |
| CAU | NAT | sing | 1.35Å | 1.33Å | |
| CAZ | NAT | sing | 1.39Å | 1.36Å | |
| NAT | HNAT | sing | 0.97Å | 1.00Å | |
| CAQ | CAZ | doub | 1.36Å | 1.34Å | Aromatic |
| CAZ | NBC | sing | 1.36Å | 1.33Å | Aromatic |
| CAQ | CAY | sing | 1.40Å | 1.34Å | Aromatic |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CBD | CAY | sing | 1.51Å | 1.57Å | |
| CAY | NAR | doub | 1.31Å | 1.33Å | Aromatic |
| CAC | CBD | sing | 1.53Å | 1.54Å | |
| CAB | CBD | sing | 1.53Å | 1.54Å | |
| CBD | CAA | sing | 1.53Å | 1.53Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAR | NBC | sing | 1.40Å | 1.24Å | Aromatic |
| NBC | CAW | sing | 1.40Å | 1.34Å | Aromatic |
| CAW | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAW | CAP | sing | 1.39Å | 1.41Å | Aromatic |
| CAP | CAV | doub | 1.39Å | 1.42Å | Aromatic |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAK | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAH | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAV | CAJ | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAV | NAD | sing | 1.40Å | 1.36Å | |
| NAD | HNAD | sing | 0.97Å | 1.00Å | |
| NAD | HNAA | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAX | CBB | CBA | 120.2° | 119.3° |
| CAX | CBB | CAO | 121.2° | 121.2° |
| CBB | CAX | CAL | 118.6° | 119.4° |
| CBB | CAX | NAS | 120.1° | 120.3° |
| CBA | CBB | CAO | 118.6° | 119.5° |
| CBB | CBA | CAM | 120.1° | 119.3° |
| CBB | CBA | CAN | 120.2° | 119.5° |
| CBB | CAO | CAG | 121.5° | 119.6° |
| CBB | CAO | HAO | 119.3° | 120.2° |
| CAG | CAO | HAO | 119.2° | 120.2° |
| CAO | CAG | CAF | 119.6° | 121.0° |
| CAO | CAG | HAG | 120.2° | 119.5° |
| CAF | CAG | HAG | 120.2° | 119.5° |
| CAG | CAF | CAM | 119.4° | 121.0° |
| CAG | CAF | HAF | 120.3° | 119.5° |
| CAM | CAF | HAF | 120.3° | 119.5° |
| CAF | CAM | CBA | 120.8° | 119.7° |
| CAF | CAM | HAM | 119.6° | 120.2° |
| CBA | CAM | HAM | 119.6° | 120.2° |
| CAM | CBA | CAN | 119.7° | 121.2° |
| CBA | CAN | CAI | 119.8° | 120.0° |
| CBA | CAN | HAN | 120.1° | 120.0° |
| CAI | CAN | HAN | 120.1° | 120.0° |
| CAN | CAI | CAL | 120.4° | 121.1° |
| CAN | CAI | HAI | 119.8° | 119.5° |
| CAL | CAI | HAI | 119.8° | 119.4° |
| CAI | CAL | CAX | 120.8° | 120.7° |
| CAI | CAL | HAL | 119.6° | 119.6° |
| CAX | CAL | HAL | 119.6° | 119.6° |
| CAL | CAX | NAS | 121.2° | 120.3° |
| CAX | NAS | CAU | 127.9° | 120.0° |
| CAX | NAS | HNAS | 116.0° | 120.1° |
| CAU | NAS | HNAS | 116.1° | 120.0° |
| NAS | CAU | OAE | 124.1° | 120.0° |
| NAS | CAU | NAT | 114.9° | 120.0° |
| OAE | CAU | NAT | 121.0° | 120.0° |
| CAU | NAT | CAZ | 120.6° | 120.0° |
| CAU | NAT | HNAT | 119.7° | 120.0° |
| CAZ | NAT | HNAT | 119.7° | 120.0° |
| NAT | CAZ | CAQ | 131.0° | 126.3° |
| NAT | CAZ | NBC | 120.8° | 126.3° |
| CAQ | CAZ | NBC | 108.1° | 107.5° |
| CAZ | CAQ | CAY | 104.3° | 107.9° |
| CAZ | CAQ | HAQ | 127.8° | 126.0° |
| CAZ | NBC | NAR | 109.8° | 107.8° |
| CAZ | NBC | CAW | 124.8° | 126.2° |
| CAY | CAQ | HAQ | 127.8° | 126.1° |
| CAQ | CAY | CBD | 128.7° | 125.7° |
| CAQ | CAY | NAR | 108.6° | 108.5° |
| CBD | CAY | NAR | 122.7° | 125.8° |
| CAY | CBD | CAC | 112.4° | 109.5° |
| CAY | CBD | CAB | 109.4° | 109.5° |
| CAY | CBD | CAA | 108.7° | 109.5° |
| CAY | NAR | NBC | 109.1° | 108.4° |
| CAC | CBD | CAB | 109.8° | 109.5° |
| CAC | CBD | CAA | 108.2° | 109.5° |
| CBD | CAC | HAC | 109.5° | 109.5° |
| CBD | CAC | HACA | 109.4° | 109.4° |
| CBD | CAC | HACB | 109.4° | 109.5° |
| CAB | CBD | CAA | 108.2° | 109.5° |
| CBD | CAB | HAB | 109.5° | 109.5° |
| CBD | CAB | HABA | 109.4° | 109.5° |
| CBD | CAB | HABB | 109.5° | 109.5° |
| CBD | CAA | HAA | 109.5° | 109.4° |
| CBD | CAA | HAAA | 109.5° | 109.5° |
| CBD | 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° | 109.4° |
| HAC | CAC | HACA | 109.4° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| NAR | NBC | CAW | 125.4° | 126.1° |
| NBC | CAW | CAK | 116.9° | 120.0° |
| NBC | CAW | CAP | 122.9° | 120.0° |
| CAK | CAW | CAP | 120.1° | 120.0° |
| CAW | CAK | CAH | 120.2° | 120.0° |
| CAW | CAK | HAK | 119.9° | 119.9° |
| CAW | CAP | CAV | 119.9° | 119.8° |
| CAW | CAP | HAP | 120.0° | 120.1° |
| CAV | CAP | HAP | 120.1° | 120.1° |
| CAP | CAV | CAJ | 118.8° | 119.9° |
| CAP | CAV | NAD | 123.3° | 120.0° |
| CAH | CAK | HAK | 119.9° | 120.0° |
| CAK | CAH | CAJ | 120.2° | 120.2° |
| CAK | CAH | HAH | 119.9° | 119.9° |
| CAJ | CAH | HAH | 119.9° | 119.9° |
| CAH | CAJ | CAV | 120.8° | 120.1° |
| CAH | CAJ | HAJ | 119.6° | 120.0° |
| CAV | CAJ | HAJ | 119.6° | 120.0° |
| CAJ | CAV | NAD | 117.9° | 120.0° |
| CAV | NAD | HNAD | 109.5° | 119.9° |
| CAV | NAD | HNAA | 109.4° | 120.0° |
| HNAD | NAD | HNAA | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CBB | CBA | CAO | 179.1° | 179.6° |
| CAX | CBB | CAO | CAG | 178.8° | 179.7° |
| CAX | CBB | CAO | HAO | 1.2° | 0.3° |
| CAX | CBB | CBA | CAM | 178.9° | 179.7° |
| CAX | CBB | CBA | CAN | 0.9° | 0.3° |
| CBB | CAX | CAL | CAI | 1.4° | 0.6° |
| CBB | CAX | CAL | NAS | 177.8° | 179.4° |
| CBB | CAX | CAL | HAL | 178.6° | 179.7° |
| CBB | CAX | NAS | CAU | 171.4° | 155.7° |
| CBB | CAX | NAS | HNAS | 8.6° | 24.3° |
| CBA | CBB | CAO | CAG | 0.2° | 0.1° |
| CBA | CBB | CAO | HAO | 179.7° | 180.0° |
| CBB | CBA | CAM | CAF | 0.0° | 0.1° |
| CBB | CBA | CAM | CAN | 179.8° | 179.9° |
| CBB | CBA | CAM | HAM | 180.0° | 179.9° |
| CBB | CBA | CAN | CAI | 0.3° | 0.0° |
| CBB | CBA | CAN | HAN | 179.7° | 179.9° |
| CBA | CBB | CAX | CAL | 1.4° | 0.6° |
| CBA | CBB | CAX | NAS | 179.2° | 180.0° |
| CBB | CAO | CAG | HAO | 180.0° | 180.0° |
| CBB | CAO | CAG | CAF | 0.2° | 0.1° |
| CBB | CAO | CAG | HAG | 179.8° | 180.0° |
| CAO | CBB | CBA | CAM | 0.2° | 0.1° |
| CAO | CBB | CBA | CAN | 180.0° | 180.0° |
| CAO | CBB | CAX | CAL | 179.5° | 179.8° |
| CAO | CBB | CAX | NAS | 1.7° | 0.4° |
| CAO | CAG | CAF | HAG | 180.0° | 180.0° |
| CAO | CAG | CAF | CAM | 0.0° | 0.0° |
| CAO | CAG | CAF | HAF | 180.0° | 179.9° |
| HAO | CAO | CAG | CAF | 179.8° | 180.0° |
| HAO | CAO | CAG | HAG | 0.2° | 0.0° |
| CAG | CAF | CAM | HAF | 180.0° | 180.0° |
| CAG | CAF | CAM | CBA | 0.1° | 0.0° |
| CAG | CAF | CAM | HAM | 179.9° | 179.9° |
| HAG | CAG | CAF | CAM | 180.0° | 180.0° |
| HAG | CAG | CAF | HAF | 0.0° | 0.0° |
| CAF | CAM | CBA | HAM | 180.0° | 180.0° |
| CAF | CAM | CBA | CAN | 179.8° | 180.0° |
| HAF | CAF | CAM | CBA | 179.9° | 179.9° |
| HAF | CAF | CAM | HAM | 0.1° | 0.1° |
| CAM | CBA | CAN | CAI | 179.5° | 180.0° |
| CAM | CBA | CAN | HAN | 0.5° | 0.0° |
| HAM | CAM | CBA | CAN | 0.2° | 0.1° |
| CBA | CAN | CAI | HAN | 180.0° | 180.0° |
| CBA | CAN | CAI | CAL | 0.2° | 0.0° |
| CBA | CAN | CAI | HAI | 179.8° | 180.0° |
| CAN | CAI | CAL | HAI | 180.0° | 180.0° |
| CAN | CAI | CAL | CAX | 0.8° | 0.3° |
| CAN | CAI | CAL | HAL | 179.2° | 179.9° |
| HAN | CAN | CAI | CAL | 179.8° | 179.9° |
| HAN | CAN | CAI | HAI | 0.2° | 0.1° |
| CAI | CAL | CAX | HAL | 180.0° | 179.7° |
| CAI | CAL | CAX | NAS | 179.1° | 180.0° |
| HAI | CAI | CAL | CAX | 179.2° | 179.7° |
| HAI | CAI | CAL | HAL | 0.8° | 0.1° |
| CAL | CAX | NAS | CAU | 10.9° | 24.9° |
| CAL | CAX | NAS | HNAS | 169.1° | 155.1° |
| HAL | CAL | CAX | NAS | 0.8° | 0.3° |
| CAX | NAS | CAU | HNAS | 180.0° | 180.0° |
| CAX | NAS | CAU | OAE | 2.0° | 5.6° |
| CAX | NAS | CAU | NAT | 179.9° | 174.4° |
| NAS | CAU | OAE | NAT | 178.0° | 180.0° |
| NAS | CAU | NAT | CAZ | 177.8° | 180.0° |
| NAS | CAU | NAT | HNAT | 2.3° | 0.0° |
| HNAS | NAS | CAU | OAE | 178.0° | 174.4° |
| HNAS | NAS | CAU | NAT | 0.1° | 5.6° |
| OAE | CAU | NAT | CAZ | 4.1° | 0.0° |
| OAE | CAU | NAT | HNAT | 175.9° | 180.0° |
| CAU | NAT | CAZ | HNAT | 180.0° | 180.0° |
| CAU | NAT | CAZ | CAQ | 47.1° | 0.3° |
| CAU | NAT | CAZ | NBC | 128.5° | 180.0° |
| NAT | CAZ | CAQ | NBC | 176.1° | 179.7° |
| NAT | CAZ | CAQ | CAY | 177.6° | 180.0° |
| NAT | CAZ | CAQ | HAQ | 2.4° | 0.1° |
| NAT | CAZ | NBC | NAR | 178.4° | 179.9° |
| NAT | CAZ | NBC | CAW | 3.7° | 0.0° |
| HNAT | NAT | CAZ | CAQ | 132.8° | 179.7° |
| HNAT | NAT | CAZ | NBC | 51.5° | 0.0° |
| CAZ | CAQ | CAY | HAQ | 180.0° | 180.0° |
| CAZ | CAQ | CAY | CBD | 179.9° | 180.0° |
| CAZ | CAQ | CAY | NAR | 0.8° | 0.0° |
| CAQ | CAZ | NBC | NAR | 1.8° | 0.4° |
| CAQ | CAZ | NBC | CAW | 179.7° | 179.7° |
| NBC | CAZ | CAQ | CAY | 1.5° | 0.3° |
| NBC | CAZ | CAQ | HAQ | 178.5° | 179.8° |
| CAZ | NBC | NAR | CAY | 1.3° | 0.4° |
| CAZ | NBC | NAR | CAW | 177.9° | 179.8° |
| CAZ | NBC | CAW | CAK | 84.2° | 35.0° |
| CAZ | NBC | CAW | CAP | 95.6° | 145.2° |
| CAQ | CAY | CBD | NAR | 179.3° | 180.0° |
| CAQ | CAY | CBD | CAC | 33.4° | 45.0° |
| CAQ | CAY | CBD | CAB | 88.9° | 165.0° |
| CAQ | CAY | CBD | CAA | 153.2° | 75.0° |
| CAQ | CAY | NAR | NBC | 0.3° | 0.3° |
| HAQ | CAQ | CAY | CBD | 0.1° | 0.1° |
| HAQ | CAQ | CAY | NAR | 179.2° | 179.9° |
| CAY | CBD | CAC | CAB | 122.0° | 120.0° |
| CAY | CBD | CAC | CAA | 120.1° | 120.0° |
| CAY | CBD | CAB | CAA | 118.3° | 120.0° |
| CAY | CBD | CAB | HAB | 133.3° | 60.0° |
| CAY | CBD | CAB | HABA | 106.7° | 180.0° |
| CAY | CBD | CAB | HABB | 13.4° | 60.0° |
| CAY | CBD | CAC | HAC | 80.9° | 60.0° |
| CAY | CBD | CAC | HACA | 159.1° | 180.0° |
| CAY | CBD | CAC | HACB | 39.1° | 60.0° |
| CAY | CBD | CAA | HAA | 178.2° | 60.0° |
| CAY | CBD | CAA | HAAA | 58.2° | 180.0° |
| CAY | CBD | CAA | HAAB | 61.8° | 60.0° |
| CBD | CAY | NAR | NBC | 179.1° | 179.7° |
| NAR | CAY | CBD | CAC | 147.4° | 135.0° |
| NAR | CAY | CBD | CAB | 90.4° | 15.1° |
| NAR | CAY | CBD | CAA | 27.5° | 105.0° |
| CAY | NAR | NBC | CAW | 179.2° | 179.7° |
| CAC | CBD | CAB | CAA | 117.9° | 120.0° |
| CAC | CBD | CAB | HAB | 9.5° | 60.0° |
| CAC | CBD | CAB | HABA | 129.5° | 60.1° |
| CAC | CBD | CAB | HABB | 110.5° | 180.0° |
| CBD | CAC | HAC | HACA | 120.0° | 120.0° |
| CBD | CAC | HAC | HACB | 120.0° | 120.0° |
| CBD | CAC | HACA | HACB | 120.0° | 120.0° |
| CAC | CBD | CAA | HAA | 55.8° | 180.0° |
| CAC | CBD | CAA | HAAA | 64.2° | 60.0° |
| CAC | CBD | CAA | HAAB | 175.8° | 60.0° |
| CBD | CAB | HAB | HABA | 120.0° | 120.0° |
| CBD | CAB | HAB | HABB | 120.0° | 120.0° |
| CBD | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CBD | CAC | HAC | 157.1° | 180.0° |
| CAB | CBD | CAC | HACA | 37.1° | 60.0° |
| CAB | CBD | CAC | HACB | 83.0° | 60.0° |
| CAB | CBD | CAA | HAA | 63.1° | 60.0° |
| CAB | CBD | CAA | HAAA | 176.9° | 60.0° |
| CAB | CBD | CAA | HAAB | 56.9° | 180.0° |
| CAA | CBD | CAB | HAB | 108.4° | 180.0° |
| CAA | CBD | CAB | HABA | 11.6° | 59.9° |
| CAA | CBD | CAB | HABB | 131.6° | 60.0° |
| CAA | CBD | CAC | HAC | 39.2° | 60.0° |
| CAA | CBD | CAC | HACA | 80.8° | 60.0° |
| CAA | CBD | CAC | HACB | 159.2° | 180.0° |
| CBD | CAA | HAA | HAAA | 120.0° | 120.0° |
| CBD | CAA | HAA | HAAB | 120.0° | 119.9° |
| CBD | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| NAR | NBC | CAW | CAK | 93.4° | 145.2° |
| NAR | NBC | CAW | CAP | 86.9° | 34.6° |
| NBC | CAW | CAK | CAP | 179.7° | 179.8° |
| NBC | CAW | CAP | CAV | 179.7° | 180.0° |
| NBC | CAW | CAP | HAP | 0.3° | 0.0° |
| NBC | CAW | CAK | CAH | 179.8° | 180.0° |
| NBC | CAW | CAK | HAK | 0.2° | 0.1° |
| CAK | CAW | CAP | CAV | 0.6° | 0.3° |
| CAK | CAW | CAP | HAP | 179.4° | 179.8° |
| CAW | CAK | CAH | HAK | 180.0° | 179.9° |
| CAW | CAK | CAH | CAJ | 0.4° | 0.0° |
| CAW | CAK | CAH | HAH | 179.6° | 180.0° |
| CAW | CAP | CAV | HAP | 180.0° | 180.0° |
| CAP | CAW | CAK | CAH | 0.1° | 0.2° |
| CAP | CAW | CAK | HAK | 179.9° | 179.7° |
| CAW | CAP | CAV | CAJ | 0.5° | 0.0° |
| CAW | CAP | CAV | NAD | 179.3° | 180.0° |
| CAP | CAV | CAJ | CAH | 0.0° | 0.2° |
| CAP | CAV | CAJ | NAD | 179.8° | 179.9° |
| CAP | CAV | CAJ | HAJ | 180.0° | 180.0° |
| CAP | CAV | NAD | HNAD | 18.4° | 0.0° |
| CAP | CAV | NAD | HNAA | 101.6° | 180.0° |
| HAP | CAP | CAV | CAJ | 179.5° | 180.0° |
| HAP | CAP | CAV | NAD | 0.7° | 0.1° |
| CAK | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAK | CAH | CAJ | CAV | 0.4° | 0.3° |
| CAK | CAH | CAJ | HAJ | 179.5° | 179.9° |
| HAK | CAK | CAH | CAJ | 179.6° | 179.9° |
| HAK | CAK | CAH | HAH | 0.4° | 0.1° |
| CAH | CAJ | CAV | HAJ | 180.0° | 179.8° |
| CAH | CAJ | CAV | NAD | 179.8° | 179.7° |
| HAH | CAH | CAJ | CAV | 179.6° | 179.7° |
| HAH | CAH | CAJ | HAJ | 0.5° | 0.1° |
| CAJ | CAV | NAD | HNAD | 161.8° | 179.9° |
| CAJ | CAV | NAD | HNAA | 78.2° | 0.1° |
| HAJ | CAJ | CAV | NAD | 0.2° | 0.1° |
| CAV | NAD | HNAD | HNAA | 120.0° | 180.0° |
