5DR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| NAC | C2 | sing | 1.38Å | 1.33Å | |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | CAO | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | CAF | sing | 1.43Å | 1.43Å | |
| NAD | C6 | sing | 1.38Å | 1.33Å | |
| CAO | CAA | sing | 1.53Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| OAS | CAB | sing | 1.43Å | 1.44Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAA | sing | 0.97Å | 1.00Å | |
| NAD | HNAD | sing | 0.97Å | 1.00Å | |
| NAD | HNAB | sing | 0.97Å | 1.00Å | |
| CAF | CAE | trip | 1.17Å | 1.22Å | |
| CAE | CAP | sing | 1.47Å | 1.47Å | |
| CAH | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAV | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAV | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAW | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAZ | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | CAX | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAP | CAX | sing | 1.51Å | 1.54Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAZ | OAS | sing | 1.36Å | 1.37Å | |
| CAV | CAW | sing | 1.48Å | 1.40Å | |
| CAX | CAZ | sing | 1.39Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 121.3° | 120.8° |
| N1 | C6 | C5 | 118.6° | 118.8° |
| N1 | C6 | NAD | 119.8° | 120.6° |
| N1 | C2 | NAC | 120.8° | 119.0° |
| N1 | C2 | N3 | 120.7° | 122.0° |
| NAC | C2 | N3 | 118.6° | 119.0° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.5° | 120.0° |
| C2 | N3 | C4 | 121.1° | 121.1° |
| N3 | C4 | C5 | 119.2° | 119.1° |
| N3 | C4 | CAO | 116.8° | 120.5° |
| C5 | C4 | CAO | 124.1° | 120.5° |
| C4 | C5 | C6 | 119.2° | 118.2° |
| C4 | C5 | CAF | 117.0° | 120.9° |
| C4 | CAO | CAA | 109.7° | 109.5° |
| C4 | CAO | HAO | 109.4° | 109.5° |
| C4 | CAO | HAOA | 109.4° | 109.5° |
| C6 | C5 | CAF | 123.8° | 120.9° |
| C5 | C6 | NAD | 121.6° | 120.6° |
| C5 | CAF | CAE | 179.2° | 180.0° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAB | 109.4° | 120.1° |
| CAO | CAA | HAA | 109.5° | 109.5° |
| CAO | CAA | HAAA | 109.4° | 109.5° |
| CAO | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAO | HAO | 109.4° | 109.4° |
| CAA | CAO | HAOA | 109.4° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAS | CAB | HAB | 109.5° | 109.5° |
| OAS | CAB | HABA | 109.5° | 109.4° |
| OAS | CAB | HABB | 109.4° | 109.4° |
| CAB | OAS | CAZ | 112.9° | 117.0° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HNAC | NAC | HNAA | 109.5° | 120.0° |
| HNAD | NAD | HNAB | 109.5° | 119.9° |
| CAF | CAE | CAP | 179.0° | 179.9° |
| CAE | CAP | CAX | 111.6° | 109.4° |
| CAE | CAP | HAP | 108.7° | 109.5° |
| CAE | CAP | HAPA | 108.8° | 109.5° |
| CAH | CAG | CAI | 119.7° | 120.2° |
| CAH | CAG | HAG | 120.2° | 119.9° |
| CAG | CAH | CAJ | 120.0° | 120.1° |
| CAG | CAH | HAH | 120.0° | 119.9° |
| CAI | CAG | HAG | 120.2° | 119.9° |
| CAG | CAI | CAK | 120.0° | 120.1° |
| CAG | CAI | HAI | 120.0° | 120.0° |
| CAJ | CAH | HAH | 120.0° | 119.9° |
| CAH | CAJ | CAV | 120.9° | 119.9° |
| CAH | CAJ | HAJ | 119.5° | 120.1° |
| CAK | CAI | HAI | 120.0° | 119.9° |
| CAI | CAK | CAV | 120.8° | 119.8° |
| CAI | CAK | HAK | 119.6° | 120.1° |
| CAV | CAJ | HAJ | 119.6° | 120.0° |
| CAJ | CAV | CAK | 118.6° | 119.8° |
| CAJ | CAV | CAW | 120.8° | 120.1° |
| CAV | CAK | HAK | 119.6° | 120.1° |
| CAK | CAV | CAW | 120.6° | 120.1° |
| CAW | CAL | CAM | 120.1° | 120.0° |
| CAW | CAL | HAL | 119.9° | 120.0° |
| CAL | CAW | CAN | 118.7° | 119.9° |
| CAL | CAW | CAV | 119.9° | 120.1° |
| CAM | CAL | HAL | 119.9° | 120.0° |
| CAL | CAM | CAZ | 120.9° | 120.1° |
| CAL | CAM | HAM | 119.6° | 120.0° |
| CAZ | CAM | HAM | 119.5° | 119.9° |
| CAM | CAZ | OAS | 120.3° | 119.9° |
| CAM | CAZ | CAX | 120.1° | 120.1° |
| CAX | CAN | CAW | 121.9° | 120.0° |
| CAX | CAN | HAN | 119.0° | 120.0° |
| CAN | CAX | CAP | 118.3° | 120.0° |
| CAN | CAX | CAZ | 118.2° | 120.1° |
| CAW | CAN | HAN | 119.0° | 120.0° |
| CAN | CAW | CAV | 121.4° | 120.1° |
| HAO | CAO | HAOA | 109.6° | 109.5° |
| CAX | CAP | HAP | 108.8° | 109.5° |
| CAX | CAP | HAPA | 108.8° | 109.4° |
| CAP | CAX | CAZ | 123.5° | 119.9° |
| HAP | CAP | HAPA | 110.2° | 109.5° |
| OAS | CAZ | CAX | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | NAC | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.1° |
| N1 | C6 | C5 | C4 | 0.1° | 0.1° |
| N1 | C6 | C5 | NAD | 179.7° | 180.0° |
| N1 | C6 | C5 | CAF | 179.9° | 180.0° |
| N1 | C6 | NAD | HNAD | 0.0° | 0.0° |
| N1 | C6 | NAD | HNAB | 120.0° | 180.0° |
| N1 | C2 | NAC | N3 | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.1° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | NAD | 179.8° | 180.0° |
| N1 | C2 | NAC | HNAC | 0.0° | 0.0° |
| N1 | C2 | NAC | HNAA | 120.0° | 180.0° |
| NAC | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | NAC | HNAC | HNAA | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| C2 | N3 | C4 | CAO | 179.6° | 180.0° |
| N3 | C2 | NAC | HNAC | 179.8° | 180.0° |
| N3 | C2 | NAC | HNAA | 60.2° | 0.0° |
| N3 | C4 | C5 | CAO | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| N3 | C4 | C5 | CAF | 179.9° | 180.0° |
| N3 | C4 | CAO | CAA | 84.3° | 90.0° |
| N3 | C4 | CAO | HAO | 155.7° | 150.0° |
| N3 | C4 | CAO | HAOA | 35.7° | 30.0° |
| C4 | C5 | C6 | CAF | 179.8° | 179.9° |
| C4 | C5 | C6 | NAD | 179.8° | 180.0° |
| C5 | C4 | CAO | CAA | 95.7° | 90.0° |
| C4 | C5 | CAF | CAE | 6.4° | 127.7° |
| C5 | C4 | CAO | HAO | 24.3° | 29.9° |
| C5 | C4 | CAO | HAOA | 144.3° | 149.9° |
| CAO | C4 | C5 | C6 | 179.7° | 180.0° |
| CAO | C4 | C5 | CAF | 0.2° | 0.1° |
| C4 | CAO | CAA | HAO | 120.0° | 120.0° |
| C4 | CAO | CAA | HAOA | 120.0° | 120.0° |
| C4 | CAO | CAA | HAA | 180.0° | 180.0° |
| C4 | CAO | CAA | HAAA | 60.0° | 60.0° |
| C4 | CAO | CAA | HAAB | 60.0° | 60.0° |
| C4 | CAO | HAO | HAOA | 119.9° | 120.0° |
| C5 | C6 | NAD | HNAD | 179.7° | 180.0° |
| C5 | C6 | NAD | HNAB | 59.7° | 0.0° |
| C6 | C5 | CAF | CAE | 173.7° | 52.2° |
| CAF | C5 | C6 | NAD | 0.4° | 0.0° |
| C5 | CAF | CAE | CAP | 14.4° | 172.9° |
| C6 | NAD | HNAD | HNAB | 120.0° | 180.0° |
| CAO | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAO | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAO | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAO | HAO | HAOA | 119.9° | 120.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 119.9° |
| HAA | CAA | CAO | HAO | 60.0° | 59.9° |
| HAA | CAA | CAO | HAOA | 60.0° | 60.0° |
| HAAA | CAA | CAO | HAO | 180.0° | 180.0° |
| HAAA | CAA | CAO | HAOA | 60.0° | 60.0° |
| HAAB | CAA | CAO | HAO | 60.0° | 60.0° |
| HAAB | CAA | CAO | HAOA | 180.0° | 180.0° |
| OAS | CAB | HAB | HABA | 120.0° | 119.9° |
| OAS | CAB | HAB | HABB | 120.0° | 119.9° |
| OAS | CAB | HABA | HABB | 120.0° | 119.9° |
| CAB | OAS | CAZ | CAM | 17.8° | 0.6° |
| CAB | OAS | CAZ | CAX | 162.8° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.1° |
| HAB | CAB | OAS | CAZ | 180.0° | 60.0° |
| HABA | CAB | OAS | CAZ | 60.0° | 180.0° |
| HABB | CAB | OAS | CAZ | 60.0° | 60.0° |
| CAF | CAE | CAP | CAX | 39.5° | 120.7° |
| CAF | CAE | CAP | HAP | 159.5° | 0.7° |
| CAF | CAE | CAP | HAPA | 80.5° | 119.3° |
| CAE | CAP | CAX | CAN | 44.1° | 95.0° |
| CAE | CAP | CAX | HAP | 120.0° | 120.0° |
| CAE | CAP | CAX | HAPA | 120.0° | 120.0° |
| CAE | CAP | HAP | HAPA | 119.1° | 120.0° |
| CAE | CAP | CAX | CAZ | 136.8° | 84.2° |
| CAH | CAG | CAI | HAG | 180.0° | 179.6° |
| CAG | CAH | CAJ | HAH | 180.0° | 179.9° |
| CAH | CAG | CAI | CAK | 0.1° | 0.3° |
| CAH | CAG | CAI | HAI | 179.8° | 179.7° |
| CAG | CAH | CAJ | CAV | 0.1° | 0.1° |
| CAG | CAH | CAJ | HAJ | 180.0° | 179.9° |
| CAI | CAG | CAH | CAJ | 0.0° | 0.1° |
| CAI | CAG | CAH | HAH | 179.9° | 179.9° |
| CAG | CAI | CAK | HAI | 180.0° | 180.0° |
| CAG | CAI | CAK | CAV | 0.3° | 0.6° |
| CAG | CAI | CAK | HAK | 179.6° | 180.0° |
| HAG | CAG | CAH | CAJ | 180.0° | 179.7° |
| HAG | CAG | CAH | HAH | 0.1° | 0.4° |
| HAG | CAG | CAI | CAK | 179.9° | 179.9° |
| HAG | CAG | CAI | HAI | 0.2° | 0.1° |
| CAH | CAJ | CAV | HAJ | 180.0° | 179.9° |
| CAH | CAJ | CAV | CAK | 0.3° | 0.4° |
| CAH | CAJ | CAV | CAW | 179.7° | 180.0° |
| HAH | CAH | CAJ | CAV | 180.0° | 180.0° |
| HAH | CAH | CAJ | HAJ | 0.0° | 0.1° |
| CAI | CAK | CAV | CAJ | 0.4° | 0.6° |
| CAI | CAK | CAV | HAK | 180.0° | 179.4° |
| CAI | CAK | CAV | CAW | 179.8° | 179.7° |
| HAI | CAI | CAK | CAV | 179.6° | 179.5° |
| HAI | CAI | CAK | HAK | 0.4° | 0.1° |
| CAJ | CAV | CAK | CAW | 179.4° | 179.7° |
| CAJ | CAV | CAK | HAK | 179.6° | 180.0° |
| CAJ | CAV | CAW | CAL | 170.8° | 0.0° |
| CAJ | CAV | CAW | CAN | 9.6° | 180.0° |
| HAJ | CAJ | CAV | CAK | 179.7° | 179.7° |
| HAJ | CAJ | CAV | CAW | 0.4° | 0.0° |
| CAK | CAV | CAW | CAL | 9.8° | 179.7° |
| CAK | CAV | CAW | CAN | 169.8° | 0.3° |
| HAK | CAK | CAV | CAW | 0.2° | 0.3° |
| CAW | CAL | CAM | HAL | 180.0° | 179.6° |
| CAW | CAL | CAM | CAZ | 0.3° | 0.4° |
| CAW | CAL | CAM | HAM | 179.7° | 179.7° |
| CAL | CAW | CAN | CAX | 0.4° | 0.5° |
| CAL | CAW | CAN | CAV | 179.6° | 180.0° |
| CAL | CAW | CAN | HAN | 179.6° | 179.7° |
| CAL | CAM | CAZ | HAM | 180.0° | 179.9° |
| CAM | CAL | CAW | CAN | 0.2° | 0.1° |
| CAL | CAM | CAZ | OAS | 180.0° | 179.4° |
| CAM | CAL | CAW | CAV | 179.8° | 180.0° |
| CAL | CAM | CAZ | CAX | 0.6° | 0.1° |
| HAL | CAL | CAM | CAZ | 179.8° | 180.0° |
| HAL | CAL | CAM | HAM | 0.3° | 0.1° |
| HAL | CAL | CAW | CAN | 179.9° | 179.7° |
| HAL | CAL | CAW | CAV | 0.2° | 0.3° |
| CAM | CAZ | CAX | CAN | 0.8° | 0.5° |
| CAM | CAZ | CAX | CAP | 179.8° | 179.7° |
| CAM | CAZ | OAS | CAX | 179.4° | 179.4° |
| HAM | CAM | CAZ | OAS | 0.0° | 0.5° |
| HAM | CAM | CAZ | CAX | 179.4° | 180.0° |
| CAX | CAN | CAW | HAN | 180.0° | 179.2° |
| CAN | CAX | CAP | CAZ | 179.0° | 179.2° |
| CAN | CAX | CAP | HAP | 75.8° | 145.0° |
| CAN | CAX | CAP | HAPA | 164.1° | 25.0° |
| CAN | CAX | CAZ | OAS | 179.8° | 180.0° |
| CAX | CAN | CAW | CAV | 180.0° | 179.5° |
| CAW | CAN | CAX | CAP | 179.8° | 180.0° |
| CAW | CAN | CAX | CAZ | 0.7° | 0.8° |
| HAN | CAN | CAX | CAP | 0.2° | 0.8° |
| HAN | CAN | CAW | CAV | 0.1° | 0.3° |
| HAN | CAN | CAX | CAZ | 179.3° | 180.0° |
| CAX | CAP | HAP | HAPA | 119.2° | 120.0° |
| CAP | CAX | CAZ | OAS | 0.8° | 0.8° |
| HAP | CAP | CAX | CAZ | 103.2° | 35.8° |
| HAPA | CAP | CAX | CAZ | 16.8° | 155.8° |
