1AW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAX | CBB | doub | 1.39Å | 1.40Å | Aromatic |
| CBA | CBB | sing | 1.38Å | 1.39Å | Aromatic |
| CBB | HBB | sing | 1.08Å | 1.08Å | |
| CAN | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CBA | HBA | sing | 1.08Å | 1.08Å | |
| CAI | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAI | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAL | CAX | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAX | NAS | sing | 1.40Å | 1.35Å | |
| CAU | NAS | sing | 1.35Å | 1.34Å | |
| NAS | HNAS | sing | 0.97Å | 1.00Å | |
| OAE | CAU | doub | 1.22Å | 1.23Å | |
| CAU | NAT | sing | 1.35Å | 1.35Å | |
| 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 | 1.34Å | Aromatic |
| CAQ | CAY | sing | 1.40Å | 1.35Å | Aromatic |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CBD | CAY | sing | 1.51Å | 1.58Å | |
| CAY | NAR | doub | 1.31Å | 1.34Å | Aromatic |
| CAB | CBD | sing | 1.53Å | 1.54Å | |
| CAA | CBD | sing | 1.53Å | 1.54Å | |
| CBD | CAC | sing | 1.53Å | 1.54Å | |
| 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 | 1.40Å | Aromatic |
| CAW | CAP | sing | 1.39Å | 1.40Å | Aromatic |
| CAP | CAV | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAK | CAH | sing | 1.38Å | 1.39Å | 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 | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAV | NAD | sing | 1.40Å | 1.33Å | |
| 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 | 121.0° | 120.0° |
| CAX | CBB | HBB | 119.5° | 120.0° |
| CBB | CAX | CAL | 118.6° | 119.8° |
| CBB | CAX | NAS | 117.9° | 120.1° |
| CBA | CBB | HBB | 119.5° | 120.0° |
| CBB | CBA | CAN | 120.4° | 120.1° |
| CBB | CBA | HBA | 119.8° | 119.9° |
| CAN | CBA | HBA | 119.8° | 120.0° |
| CBA | CAN | CAI | 119.2° | 120.1° |
| CBA | CAN | HAN | 120.4° | 119.9° |
| CAI | CAN | HAN | 120.4° | 120.0° |
| CAN | CAI | CAL | 120.5° | 120.1° |
| CAN | CAI | HAI | 119.7° | 120.0° |
| CAL | CAI | HAI | 119.8° | 120.0° |
| CAI | CAL | CAX | 120.3° | 119.9° |
| CAI | CAL | HAL | 119.9° | 120.0° |
| CAX | CAL | HAL | 119.9° | 120.1° |
| CAL | CAX | NAS | 123.5° | 120.0° |
| CAX | NAS | CAU | 129.0° | 120.0° |
| CAX | NAS | HNAS | 115.5° | 120.0° |
| CAU | NAS | HNAS | 115.5° | 120.0° |
| NAS | CAU | OAE | 122.3° | 120.0° |
| NAS | CAU | NAT | 115.4° | 120.0° |
| OAE | CAU | NAT | 122.3° | 120.0° |
| CAU | NAT | CAZ | 125.2° | 120.0° |
| CAU | NAT | HNAT | 117.4° | 120.0° |
| CAZ | NAT | HNAT | 117.4° | 120.0° |
| NAT | CAZ | CAQ | 129.4° | 126.3° |
| NAT | CAZ | NBC | 123.5° | 126.3° |
| CAQ | CAZ | NBC | 107.0° | 107.4° |
| CAZ | CAQ | CAY | 105.3° | 107.9° |
| CAZ | CAQ | HAQ | 127.3° | 126.0° |
| CAZ | NBC | NAR | 111.1° | 107.8° |
| CAZ | NBC | CAW | 123.5° | 126.1° |
| CAY | CAQ | HAQ | 127.3° | 126.1° |
| CAQ | CAY | CBD | 126.0° | 125.7° |
| CAQ | CAY | NAR | 108.6° | 108.5° |
| CBD | CAY | NAR | 125.4° | 125.8° |
| CAY | CBD | CAB | 112.9° | 109.5° |
| CAY | CBD | CAA | 108.5° | 109.5° |
| CAY | CBD | CAC | 109.4° | 109.5° |
| CAY | NAR | NBC | 108.0° | 108.4° |
| CAB | CBD | CAA | 107.1° | 109.4° |
| CAB | CBD | CAC | 110.2° | 109.5° |
| CBD | CAB | HAB | 109.5° | 109.5° |
| CBD | CAB | HABA | 109.5° | 109.5° |
| CBD | CAB | HABB | 109.5° | 109.5° |
| CAA | CBD | CAC | 108.6° | 109.5° |
| CBD | CAA | HAA | 109.5° | 109.5° |
| CBD | CAA | HAAA | 109.4° | 109.5° |
| CBD | CAA | HAAB | 109.4° | 109.4° |
| CBD | CAC | HAC | 109.5° | 109.5° |
| CBD | CAC | HACA | 109.5° | 109.5° |
| CBD | CAC | HACB | 109.4° | 109.4° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.4° | 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 | 109.5° | 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 | 121.4° | 120.1° |
| NBC | CAW | CAP | 118.4° | 120.0° |
| CAK | CAW | CAP | 120.2° | 119.9° |
| CAW | CAK | CAH | 119.3° | 120.1° |
| CAW | CAK | HAK | 120.4° | 119.9° |
| CAW | CAP | CAV | 120.3° | 119.9° |
| CAW | CAP | HAP | 119.8° | 120.1° |
| CAV | CAP | HAP | 119.8° | 120.1° |
| CAP | CAV | CAJ | 119.5° | 119.9° |
| CAP | CAV | NAD | 119.9° | 120.0° |
| CAH | CAK | HAK | 120.3° | 120.0° |
| CAK | CAH | CAJ | 120.4° | 120.1° |
| CAK | CAH | HAH | 119.8° | 119.9° |
| CAJ | CAH | HAH | 119.8° | 120.0° |
| CAH | CAJ | CAV | 120.3° | 120.1° |
| CAH | CAJ | HAJ | 119.8° | 119.9° |
| CAV | CAJ | HAJ | 119.8° | 120.0° |
| CAJ | CAV | NAD | 120.6° | 120.1° |
| CAV | NAD | HNAD | 109.5° | 120.0° |
| CAV | NAD | HNAA | 109.4° | 119.9° |
| HNAD | NAD | HNAA | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CBB | CBA | HBB | 180.0° | 179.7° |
| CAX | CBB | CBA | CAN | 0.5° | 0.3° |
| CAX | CBB | CBA | HBA | 179.5° | 179.7° |
| CBB | CAX | CAL | CAI | 1.1° | 0.6° |
| CBB | CAX | CAL | NAS | 178.5° | 179.4° |
| CBB | CAX | CAL | HAL | 178.9° | 179.7° |
| CBB | CAX | NAS | CAU | 171.6° | 35.6° |
| CBB | CAX | NAS | HNAS | 8.4° | 144.4° |
| CBB | CBA | CAN | HBA | 180.0° | 180.0° |
| CBB | CBA | CAN | CAI | 0.3° | 0.0° |
| CBB | CBA | CAN | HAN | 179.7° | 180.0° |
| CBA | CBB | CAX | CAL | 0.9° | 0.6° |
| CBA | CBB | CAX | NAS | 179.5° | 180.0° |
| HBB | CBB | CBA | CAN | 179.5° | 180.0° |
| HBB | CBB | CBA | HBA | 0.5° | 0.0° |
| HBB | CBB | CAX | CAL | 179.1° | 179.7° |
| HBB | CBB | CAX | NAS | 0.5° | 0.3° |
| CBA | CAN | CAI | HAN | 180.0° | 180.0° |
| CBA | CAN | CAI | CAL | 0.5° | 0.0° |
| CBA | CAN | CAI | HAI | 179.5° | 180.0° |
| HBA | CBA | CAN | CAI | 179.7° | 180.0° |
| HBA | CBA | CAN | HAN | 0.3° | 0.0° |
| CAN | CAI | CAL | HAI | 180.0° | 180.0° |
| CAN | CAI | CAL | CAX | 0.9° | 0.3° |
| CAN | CAI | CAL | HAL | 179.1° | 180.0° |
| HAN | CAN | CAI | CAL | 179.5° | 180.0° |
| HAN | CAN | CAI | HAI | 0.5° | 0.0° |
| CAI | CAL | CAX | HAL | 180.0° | 179.7° |
| CAI | CAL | CAX | NAS | 179.7° | 180.0° |
| HAI | CAI | CAL | CAX | 179.0° | 179.7° |
| HAI | CAI | CAL | HAL | 0.9° | 0.1° |
| CAL | CAX | NAS | CAU | 9.8° | 144.9° |
| CAL | CAX | NAS | HNAS | 170.2° | 35.0° |
| HAL | CAL | CAX | NAS | 0.4° | 0.3° |
| CAX | NAS | CAU | HNAS | 180.0° | 180.0° |
| CAX | NAS | CAU | OAE | 0.6° | 4.6° |
| CAX | NAS | CAU | NAT | 179.5° | 175.4° |
| NAS | CAU | OAE | NAT | 178.8° | 180.0° |
| NAS | CAU | NAT | CAZ | 177.0° | 180.0° |
| NAS | CAU | NAT | HNAT | 3.0° | 0.0° |
| HNAS | NAS | CAU | OAE | 179.4° | 175.4° |
| HNAS | NAS | CAU | NAT | 0.5° | 4.6° |
| 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 | 20.9° | 0.3° |
| CAU | NAT | CAZ | NBC | 154.4° | 180.0° |
| NAT | CAZ | CAQ | NBC | 175.8° | 179.8° |
| NAT | CAZ | CAQ | CAY | 177.3° | 180.0° |
| NAT | CAZ | CAQ | HAQ | 2.7° | 0.1° |
| NAT | CAZ | NBC | NAR | 177.2° | 179.9° |
| NAT | CAZ | NBC | CAW | 2.4° | 0.1° |
| HNAT | NAT | CAZ | CAQ | 159.1° | 179.7° |
| HNAT | NAT | CAZ | NBC | 25.6° | 0.0° |
| CAZ | CAQ | CAY | HAQ | 180.0° | 179.9° |
| CAZ | CAQ | CAY | CBD | 179.6° | 180.0° |
| CAZ | CAQ | CAY | NAR | 1.4° | 0.0° |
| CAQ | CAZ | NBC | NAR | 1.0° | 0.4° |
| CAQ | CAZ | NBC | CAW | 178.6° | 179.7° |
| NBC | CAZ | CAQ | CAY | 1.4° | 0.2° |
| NBC | CAZ | CAQ | HAQ | 178.6° | 179.8° |
| CAZ | NBC | NAR | CAY | 0.1° | 0.4° |
| CAZ | NBC | NAR | CAW | 179.6° | 179.9° |
| CAZ | NBC | CAW | CAK | 89.7° | 35.0° |
| CAZ | NBC | CAW | CAP | 89.6° | 145.3° |
| CAQ | CAY | CBD | NAR | 177.9° | 180.0° |
| CAQ | CAY | CBD | CAB | 42.9° | 45.0° |
| CAQ | CAY | CBD | CAA | 75.7° | 165.0° |
| CAQ | CAY | CBD | CAC | 166.0° | 75.0° |
| CAQ | CAY | NAR | NBC | 0.8° | 0.2° |
| HAQ | CAQ | CAY | CBD | 0.4° | 0.1° |
| HAQ | CAQ | CAY | NAR | 178.6° | 179.9° |
| CAY | CBD | CAB | CAA | 119.4° | 120.0° |
| CAY | CBD | CAB | CAC | 122.7° | 120.0° |
| CAY | CBD | CAA | CAC | 118.8° | 120.0° |
| CAY | CBD | CAB | HAB | 8.3° | 60.0° |
| CAY | CBD | CAB | HABA | 128.4° | 180.0° |
| CAY | CBD | CAB | HABB | 111.7° | 60.0° |
| CAY | CBD | CAC | HAC | 44.2° | 60.0° |
| CAY | CBD | CAC | HACA | 164.2° | 180.0° |
| CAY | CBD | CAC | HACB | 75.8° | 60.0° |
| CAY | CBD | CAA | HAA | 135.4° | 60.0° |
| CAY | CBD | CAA | HAAA | 104.6° | 180.0° |
| CAY | CBD | CAA | HAAB | 15.4° | 60.0° |
| CBD | CAY | NAR | NBC | 179.0° | 179.8° |
| NAR | CAY | CBD | CAB | 139.1° | 135.0° |
| NAR | CAY | CBD | CAA | 102.3° | 15.0° |
| NAR | CAY | CBD | CAC | 16.0° | 105.0° |
| CAY | NAR | NBC | CAW | 179.5° | 179.7° |
| CAB | CBD | CAA | CAC | 119.0° | 120.0° |
| 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 | 168.9° | 180.0° |
| CAB | CBD | CAC | HACA | 71.1° | 60.0° |
| CAB | CBD | CAC | HACB | 48.9° | 60.0° |
| CAB | CBD | CAA | HAA | 13.2° | 60.0° |
| CAB | CBD | CAA | HAAA | 133.2° | 60.0° |
| CAB | CBD | CAA | HAAB | 106.8° | 180.0° |
| CAA | CBD | CAB | HAB | 127.8° | 180.0° |
| CAA | CBD | CAB | HABA | 112.2° | 60.0° |
| CAA | CBD | CAB | HABB | 7.7° | 60.0° |
| CAA | CBD | CAC | HAC | 74.1° | 60.0° |
| CAA | CBD | CAC | HACA | 45.9° | 60.0° |
| CAA | CBD | CAC | HACB | 165.9° | 180.0° |
| CBD | CAA | HAA | HAAA | 120.0° | 120.0° |
| CBD | CAA | HAA | HAAB | 120.0° | 120.0° |
| CBD | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAC | CBD | CAB | HAB | 114.3° | 60.0° |
| CAC | CBD | CAB | HABA | 5.7° | 60.0° |
| CAC | CBD | CAB | HABB | 125.7° | 180.0° |
| CBD | CAC | HAC | HACA | 120.0° | 120.0° |
| CBD | CAC | HAC | HACB | 120.0° | 120.0° |
| CBD | CAC | HACA | HACB | 120.0° | 119.9° |
| CAC | CBD | CAA | HAA | 105.7° | 180.0° |
| CAC | CBD | CAA | HAAA | 14.3° | 60.0° |
| CAC | CBD | CAA | HAAB | 134.2° | 60.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.1° |
| HAA | CAA | HAAA | HAAB | 120.1° | 120.0° |
| NAR | NBC | CAW | CAK | 90.7° | 145.1° |
| NAR | NBC | CAW | CAP | 90.0° | 34.6° |
| NBC | CAW | CAK | CAP | 179.3° | 179.7° |
| NBC | CAW | CAP | CAV | 179.9° | 180.0° |
| NBC | CAW | CAP | HAP | 0.1° | 0.1° |
| NBC | CAW | CAK | CAH | 179.8° | 180.0° |
| NBC | CAW | CAK | HAK | 0.1° | 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 | 0.2° | 0.1° |
| CAW | CAK | CAH | HAH | 179.7° | 180.0° |
| CAW | CAP | CAV | HAP | 180.0° | 179.9° |
| CAP | CAW | CAK | CAH | 0.6° | 0.3° |
| CAP | CAW | CAK | HAK | 179.4° | 179.8° |
| CAW | CAP | CAV | CAJ | 0.3° | 0.0° |
| CAW | CAP | CAV | NAD | 179.4° | 180.0° |
| CAP | CAV | CAJ | CAH | 0.0° | 0.3° |
| CAP | CAV | CAJ | NAD | 179.7° | 180.0° |
| CAP | CAV | CAJ | HAJ | 180.0° | 180.0° |
| CAP | CAV | NAD | HNAD | 29.6° | 0.1° |
| CAP | CAV | NAD | HNAA | 90.4° | 180.0° |
| HAP | CAP | CAV | CAJ | 179.7° | 179.9° |
| HAP | CAP | CAV | NAD | 0.6° | 0.1° |
| CAK | CAH | CAJ | HAH | 180.0° | 179.9° |
| CAK | CAH | CAJ | CAV | 0.0° | 0.2° |
| CAK | CAH | CAJ | HAJ | 180.0° | 179.9° |
| HAK | CAK | CAH | CAJ | 179.7° | 180.0° |
| HAK | CAK | CAH | HAH | 0.3° | 0.1° |
| CAH | CAJ | CAV | HAJ | 180.0° | 179.7° |
| CAH | CAJ | CAV | NAD | 179.7° | 179.8° |
| HAH | CAH | CAJ | CAV | 180.0° | 179.7° |
| HAH | CAH | CAJ | HAJ | 0.0° | 0.1° |
| CAJ | CAV | NAD | HNAD | 150.6° | 180.0° |
| CAJ | CAV | NAD | HNAA | 89.4° | 0.0° |
| HAJ | CAJ | CAV | NAD | 0.3° | 0.0° |
| CAV | NAD | HNAD | HNAA | 120.0° | 179.9° |
