6DR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | NAC | sing | 1.38Å | 1.32Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| CAN | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.33Å | |
| CAA | CAN | sing | 1.53Å | 1.52Å | |
| 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 | 1.46Å | |
| 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 | |
| CAO | CAE | sing | 1.47Å | 1.47Å | |
| CAE | CAF | trip | 1.17Å | 1.22Å | |
| CAI | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | NAP | sing | 1.32Å | 1.33Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| NAP | CAH | doub | 1.32Å | 1.33Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAV | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAV | CAJ | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAW | sing | 1.40Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | CAZ | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAW | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAX | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAX | CAO | sing | 1.51Å | 1.54Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| OAS | CAZ | sing | 1.36Å | 1.37Å | |
| CAW | CAV | sing | 1.48Å | 1.41Å | |
| CAZ | CAX | doub | 1.39Å | 1.41Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.6° | 120.8° |
| N1 | C2 | N3 | 121.2° | 122.0° |
| N1 | C2 | NAC | 120.0° | 119.1° |
| N1 | C6 | C5 | 119.0° | 118.8° |
| N1 | C6 | NAD | 121.4° | 120.6° |
| N3 | C2 | NAC | 118.8° | 118.9° |
| C2 | N3 | C4 | 121.1° | 121.1° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.5° | 120.0° |
| N3 | C4 | CAN | 117.2° | 120.4° |
| N3 | C4 | C5 | 118.8° | 119.1° |
| CAN | C4 | C5 | 124.0° | 120.5° |
| C4 | CAN | CAA | 109.4° | 109.4° |
| C4 | CAN | HAN | 109.5° | 109.5° |
| C4 | CAN | HANA | 109.5° | 109.5° |
| C4 | C5 | CAF | 120.5° | 120.9° |
| C4 | C5 | C6 | 119.3° | 118.2° |
| CAF | C5 | C6 | 120.2° | 120.9° |
| C5 | CAF | CAE | 178.9° | 180.0° |
| C5 | C6 | NAD | 119.7° | 120.6° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAB | 109.4° | 120.0° |
| CAN | CAA | HAA | 109.5° | 109.5° |
| CAN | CAA | HAAA | 109.4° | 109.5° |
| CAN | CAA | HAAB | 109.5° | 109.4° |
| CAA | CAN | HAN | 109.5° | 109.5° |
| CAA | CAN | HANA | 109.5° | 109.4° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAS | CAB | HAB | 109.5° | 109.5° |
| OAS | CAB | HABA | 109.5° | 109.5° |
| OAS | CAB | HABB | 109.5° | 109.5° |
| CAB | OAS | CAZ | 118.1° | 117.0° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| HNAC | NAC | HNAA | 109.5° | 120.0° |
| HNAD | NAD | HNAB | 109.5° | 120.0° |
| CAO | CAE | CAF | 179.9° | 180.0° |
| CAE | CAO | CAX | 111.8° | 109.5° |
| CAE | CAO | HAO | 108.7° | 109.5° |
| CAE | CAO | HAOA | 108.7° | 109.4° |
| CAI | CAG | NAP | 120.4° | 120.8° |
| CAI | CAG | HAG | 119.8° | 119.5° |
| CAG | CAI | CAV | 120.0° | 119.0° |
| CAG | CAI | HAI | 120.0° | 120.5° |
| NAP | CAG | HAG | 119.8° | 119.6° |
| CAG | NAP | CAH | 121.5° | 122.1° |
| NAP | CAH | CAJ | 120.9° | 120.9° |
| NAP | CAH | HAH | 119.6° | 119.6° |
| CAJ | CAH | HAH | 119.5° | 119.5° |
| CAH | CAJ | CAV | 119.8° | 119.0° |
| CAH | CAJ | HAJ | 120.1° | 120.5° |
| CAV | CAI | HAI | 120.0° | 120.5° |
| CAI | CAV | CAJ | 117.4° | 118.2° |
| CAI | CAV | CAW | 122.0° | 120.9° |
| CAV | CAJ | HAJ | 120.1° | 120.5° |
| CAJ | CAV | CAW | 120.5° | 120.9° |
| CAL | CAK | CAW | 120.0° | 119.9° |
| CAL | CAK | HAK | 120.0° | 120.0° |
| CAK | CAL | CAZ | 121.4° | 120.1° |
| CAK | CAL | HAL | 119.3° | 120.0° |
| CAW | CAK | HAK | 120.0° | 120.0° |
| CAK | CAW | CAM | 118.5° | 119.8° |
| CAK | CAW | CAV | 121.2° | 120.0° |
| CAZ | CAL | HAL | 119.3° | 119.9° |
| CAL | CAZ | OAS | 116.6° | 119.9° |
| CAL | CAZ | CAX | 119.2° | 120.1° |
| CAW | CAM | CAX | 122.1° | 120.0° |
| CAW | CAM | HAM | 118.9° | 120.0° |
| CAM | CAW | CAV | 120.3° | 120.1° |
| CAX | CAM | HAM | 119.0° | 120.0° |
| CAM | CAX | CAO | 115.2° | 120.0° |
| CAM | CAX | CAZ | 118.8° | 120.1° |
| HAN | CAN | HANA | 109.4° | 109.5° |
| CAX | CAO | HAO | 108.7° | 109.5° |
| CAX | CAO | HAOA | 108.7° | 109.5° |
| CAO | CAX | CAZ | 126.0° | 120.0° |
| HAO | CAO | HAOA | 110.2° | 109.5° |
| OAS | CAZ | CAX | 124.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAC | 179.7° | 179.9° |
| N1 | C2 | N3 | C4 | 0.7° | 0.1° |
| C2 | N1 | C6 | C5 | 0.4° | 0.1° |
| C2 | N1 | C6 | NAD | 179.7° | 179.9° |
| N1 | C2 | NAC | HNAC | 0.0° | 0.0° |
| N1 | C2 | NAC | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.1° |
| C6 | N1 | C2 | NAC | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.1° |
| N1 | C6 | C5 | CAF | 179.8° | 180.0° |
| N1 | C6 | C5 | NAD | 179.9° | 180.0° |
| N1 | C6 | NAD | HNAD | 0.0° | 180.0° |
| N1 | C6 | NAD | HNAB | 120.0° | 0.0° |
| C2 | N3 | C4 | CAN | 178.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.7° | 0.1° |
| N3 | C2 | NAC | HNAC | 179.7° | 180.0° |
| N3 | C2 | NAC | HNAA | 60.3° | 0.1° |
| NAC | C2 | N3 | C4 | 179.6° | 180.0° |
| C2 | NAC | HNAC | HNAA | 120.0° | 180.0° |
| N3 | C4 | CAN | C5 | 179.5° | 179.9° |
| N3 | C4 | C5 | CAF | 179.7° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| N3 | C4 | CAN | CAA | 85.2° | 90.0° |
| N3 | C4 | CAN | HAN | 34.8° | 150.0° |
| N3 | C4 | CAN | HANA | 154.8° | 29.9° |
| CAN | C4 | C5 | CAF | 0.8° | 0.1° |
| CAN | C4 | C5 | C6 | 179.4° | 180.0° |
| C4 | CAN | CAA | HAN | 120.0° | 120.0° |
| C4 | CAN | CAA | HANA | 120.0° | 120.0° |
| C4 | CAN | CAA | HAA | 180.0° | 179.9° |
| C4 | CAN | CAA | HAAA | 60.0° | 60.0° |
| C4 | CAN | CAA | HAAB | 60.0° | 60.0° |
| C4 | CAN | HAN | HANA | 120.0° | 120.0° |
| C4 | C5 | CAF | C6 | 179.8° | 179.9° |
| C4 | C5 | C6 | NAD | 179.8° | 180.0° |
| C5 | C4 | CAN | CAA | 95.2° | 90.1° |
| C4 | C5 | CAF | CAE | 3.9° | 69.0° |
| C5 | C4 | CAN | HAN | 144.7° | 29.9° |
| C5 | C4 | CAN | HANA | 24.7° | 149.9° |
| CAF | C5 | C6 | NAD | 0.1° | 0.0° |
| C5 | CAF | CAE | CAO | 160.7° | 74.2° |
| C5 | C6 | NAD | HNAD | 179.9° | 0.1° |
| C5 | C6 | NAD | HNAB | 60.1° | 180.0° |
| C6 | C5 | CAF | CAE | 175.9° | 111.0° |
| C6 | NAD | HNAD | HNAB | 120.0° | 179.9° |
| CAN | CAA | HAA | HAAA | 120.0° | 120.1° |
| CAN | CAA | HAA | HAAB | 120.0° | 119.9° |
| CAN | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAN | HAN | HANA | 120.0° | 120.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAN | HAN | 60.0° | 60.0° |
| HAA | CAA | CAN | HANA | 60.0° | 60.1° |
| HAAA | CAA | CAN | HAN | 180.0° | 180.0° |
| HAAA | CAA | CAN | HANA | 60.0° | 60.0° |
| HAAB | CAA | CAN | HAN | 60.0° | 59.9° |
| HAAB | CAA | CAN | HANA | 180.0° | 180.0° |
| OAS | CAB | HAB | HABA | 120.0° | 120.0° |
| OAS | CAB | HAB | HABB | 120.0° | 120.0° |
| OAS | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | OAS | CAZ | CAL | 144.7° | 0.0° |
| CAB | OAS | CAZ | CAX | 37.5° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | OAS | CAZ | 180.0° | 60.0° |
| HABA | CAB | OAS | CAZ | 60.0° | 60.0° |
| HABB | CAB | OAS | CAZ | 60.0° | 180.0° |
| CAE | CAO | CAX | CAM | 39.3° | 95.0° |
| CAE | CAO | CAX | HAO | 120.0° | 120.1° |
| CAE | CAO | CAX | HAOA | 120.0° | 120.0° |
| CAE | CAO | HAO | HAOA | 119.1° | 120.0° |
| CAE | CAO | CAX | CAZ | 141.3° | 85.0° |
| CAF | CAE | CAO | CAX | 147.8° | 36.8° |
| CAF | CAE | CAO | HAO | 27.8° | 83.2° |
| CAF | CAE | CAO | HAOA | 92.2° | 156.8° |
| CAI | CAG | NAP | HAG | 180.0° | 179.7° |
| CAI | CAG | NAP | CAH | 0.1° | 0.3° |
| CAG | CAI | CAV | HAI | 180.0° | 180.0° |
| CAG | CAI | CAV | CAJ | 1.1° | 0.0° |
| CAG | CAI | CAV | CAW | 178.9° | 180.0° |
| CAG | NAP | CAH | CAJ | 0.1° | 0.5° |
| CAG | NAP | CAH | HAH | 179.9° | 180.0° |
| NAP | CAG | CAI | CAV | 0.4° | 0.0° |
| NAP | CAG | CAI | HAI | 179.6° | 180.0° |
| HAG | CAG | NAP | CAH | 179.9° | 180.0° |
| HAG | CAG | CAI | CAV | 179.6° | 179.7° |
| HAG | CAG | CAI | HAI | 0.5° | 0.3° |
| NAP | CAH | CAJ | HAH | 180.0° | 179.5° |
| NAP | CAH | CAJ | CAV | 0.9° | 0.5° |
| NAP | CAH | CAJ | HAJ | 179.2° | 179.5° |
| CAH | CAJ | CAV | CAI | 1.3° | 0.3° |
| CAH | CAJ | CAV | HAJ | 180.0° | 180.0° |
| CAH | CAJ | CAV | CAW | 179.2° | 179.7° |
| HAH | CAH | CAJ | CAV | 179.1° | 180.0° |
| HAH | CAH | CAJ | HAJ | 0.8° | 0.0° |
| CAI | CAV | CAJ | CAW | 177.8° | 180.0° |
| CAI | CAV | CAJ | HAJ | 178.7° | 179.8° |
| CAI | CAV | CAW | CAK | 19.8° | 0.0° |
| CAI | CAV | CAW | CAM | 161.6° | 180.0° |
| HAI | CAI | CAV | CAJ | 178.9° | 180.0° |
| HAI | CAI | CAV | CAW | 1.1° | 0.0° |
| CAJ | CAV | CAW | CAK | 158.0° | 180.0° |
| CAJ | CAV | CAW | CAM | 20.6° | 0.0° |
| HAJ | CAJ | CAV | CAW | 0.9° | 0.3° |
| CAL | CAK | CAW | HAK | 180.0° | 179.7° |
| CAK | CAL | CAZ | HAL | 180.0° | 179.9° |
| CAL | CAK | CAW | CAM | 0.7° | 0.3° |
| CAK | CAL | CAZ | OAS | 178.8° | 180.0° |
| CAL | CAK | CAW | CAV | 179.4° | 179.7° |
| CAK | CAL | CAZ | CAX | 0.9° | 0.0° |
| CAW | CAK | CAL | CAZ | 0.1° | 0.0° |
| CAW | CAK | CAL | HAL | 179.9° | 179.9° |
| CAK | CAW | CAM | CAV | 178.7° | 180.0° |
| CAK | CAW | CAM | CAX | 0.4° | 0.5° |
| CAK | CAW | CAM | HAM | 179.6° | 180.0° |
| HAK | CAK | CAL | CAZ | 179.9° | 179.7° |
| HAK | CAK | CAL | HAL | 0.1° | 0.3° |
| HAK | CAK | CAW | CAM | 179.3° | 180.0° |
| HAK | CAK | CAW | CAV | 0.6° | 0.1° |
| CAL | CAZ | CAX | CAM | 1.2° | 0.2° |
| CAL | CAZ | CAX | CAO | 179.5° | 179.8° |
| CAL | CAZ | OAS | CAX | 177.8° | 180.0° |
| HAL | CAL | CAZ | OAS | 1.2° | 0.1° |
| HAL | CAL | CAZ | CAX | 179.1° | 180.0° |
| CAW | CAM | CAX | HAM | 180.0° | 179.5° |
| CAW | CAM | CAX | CAO | 179.9° | 179.5° |
| CAW | CAM | CAX | CAZ | 0.5° | 0.5° |
| CAM | CAX | CAO | CAZ | 179.4° | 180.0° |
| CAM | CAX | CAO | HAO | 80.7° | 145.0° |
| CAM | CAX | CAO | HAOA | 159.3° | 25.0° |
| CAM | CAX | CAZ | OAS | 178.9° | 179.8° |
| CAX | CAM | CAW | CAV | 179.1° | 179.5° |
| HAM | CAM | CAX | CAO | 0.1° | 0.0° |
| HAM | CAM | CAW | CAV | 0.9° | 0.0° |
| HAM | CAM | CAX | CAZ | 179.5° | 180.0° |
| CAX | CAO | HAO | HAOA | 119.0° | 120.0° |
| CAO | CAX | CAZ | OAS | 1.8° | 0.2° |
| HAO | CAO | CAX | CAZ | 98.6° | 35.0° |
| HAOA | CAO | CAX | CAZ | 21.3° | 155.0° |
