D2R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.32Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| NAC | C2 | sing | 1.38Å | 1.37Å | |
| N3 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
| NAQ | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| C5 | CAX | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.44Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.34Å | |
| OAT | CAA | sing | 1.43Å | 1.43Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAX | CAB | sing | 1.51Å | 1.56Å | |
| 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 | |
| OAE | CAU | doub | 1.21Å | 1.25Å | |
| CAU | OAF | sing | 1.34Å | 1.27Å | |
| OAF | HOAF | sing | 0.97Å | 0.95Å | |
| CAM | CAG | sing | 1.47Å | 1.47Å | |
| CAG | CAH | trip | 1.17Å | 1.21Å | |
| CAH | CAZ | sing | 1.43Å | 1.44Å | |
| CAJ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAY | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAZ | CAJ | sing | 1.40Å | 1.41Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAQ | CAK | doub | 1.31Å | 1.34Å | Aromatic |
| CAK | CBA | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CBB | CAL | sing | 1.38Å | 1.37Å | Aromatic |
| CAL | CAY | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | CAN | sing | 1.53Å | 1.51Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAO | CAN | sing | 1.53Å | 1.54Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAO | CAU | sing | 1.51Å | 1.54Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CBA | CAP | sing | 1.51Å | 1.57Å | |
| CAP | CBB | sing | 1.51Å | 1.50Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAY | OAT | sing | 1.36Å | 1.35Å | |
| CBA | CAX | doub | 1.37Å | 1.41Å | Aromatic |
| CAZ | CBB | doub | 1.40Å | 1.42Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 124.3° | 121.3° |
| N1 | C2 | N3 | 121.9° | 122.9° |
| N1 | C2 | NAC | 122.0° | 118.6° |
| N1 | C6 | C5 | 117.2° | 118.3° |
| N1 | C6 | NAD | 119.6° | 120.9° |
| N3 | C2 | NAC | 116.2° | 118.6° |
| C2 | N3 | C4 | 118.0° | 120.5° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.5° | 120.0° |
| N3 | C4 | NAQ | 116.6° | 121.7° |
| N3 | C4 | C5 | 121.9° | 118.5° |
| NAQ | C4 | C5 | 121.4° | 119.8° |
| C4 | NAQ | CAK | 117.8° | 121.2° |
| C4 | C5 | CAX | 119.2° | 119.3° |
| C4 | C5 | C6 | 116.7° | 118.5° |
| CAX | C5 | C6 | 124.1° | 122.1° |
| C5 | CAX | CAB | 126.3° | 121.0° |
| C5 | CAX | CBA | 118.0° | 118.0° |
| C5 | C6 | NAD | 123.3° | 120.9° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAB | 109.4° | 120.0° |
| OAT | CAA | HAA | 109.5° | 109.5° |
| OAT | CAA | HAAA | 109.5° | 109.4° |
| OAT | CAA | HAAB | 109.4° | 109.5° |
| CAA | OAT | CAY | 107.9° | 117.0° |
| HAA | CAA | HAAA | 109.4° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| CAX | CAB | HAB | 109.5° | 109.5° |
| CAX | CAB | HABA | 109.5° | 109.5° |
| CAX | CAB | HABB | 109.5° | 109.5° |
| CAB | CAX | CBA | 115.6° | 121.0° |
| HAB | CAB | HABA | 109.4° | 109.4° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HNAC | NAC | HNAA | 109.5° | 120.1° |
| HNAD | NAD | HNAB | 109.5° | 120.0° |
| OAE | CAU | OAF | 123.7° | 120.0° |
| OAE | CAU | CAO | 115.6° | 120.0° |
| CAU | OAF | HOAF | 109.5° | 117.0° |
| OAF | CAU | CAO | 120.7° | 120.0° |
| CAM | CAG | CAH | 178.3° | 179.9° |
| CAG | CAM | CAN | 106.3° | 109.5° |
| CAG | CAM | HAM | 110.5° | 109.5° |
| CAG | CAM | HAMA | 110.6° | 109.4° |
| CAG | CAH | CAZ | 179.6° | 179.9° |
| CAH | CAZ | CAJ | 120.1° | 120.1° |
| CAH | CAZ | CBB | 119.0° | 120.1° |
| CAJ | CAI | CAY | 118.7° | 120.1° |
| CAJ | CAI | HAI | 120.7° | 120.0° |
| CAI | CAJ | CAZ | 119.6° | 120.0° |
| CAI | CAJ | HAJ | 120.2° | 120.0° |
| CAY | CAI | HAI | 120.6° | 120.0° |
| CAI | CAY | CAL | 121.3° | 120.2° |
| CAI | CAY | OAT | 119.6° | 119.9° |
| CAZ | CAJ | HAJ | 120.2° | 120.0° |
| CAJ | CAZ | CBB | 120.9° | 119.8° |
| NAQ | CAK | CBA | 125.7° | 121.8° |
| NAQ | CAK | HAK | 117.2° | 119.1° |
| CBA | CAK | HAK | 117.1° | 119.1° |
| CAK | CBA | CAP | 119.7° | 120.0° |
| CAK | CBA | CAX | 117.9° | 119.9° |
| CBB | CAL | CAY | 120.1° | 120.1° |
| CBB | CAL | HAL | 120.0° | 120.0° |
| CAL | CBB | CAP | 117.0° | 120.0° |
| CAL | CBB | CAZ | 119.3° | 119.9° |
| CAY | CAL | HAL | 120.0° | 119.9° |
| CAL | CAY | OAT | 119.1° | 119.9° |
| CAN | CAM | HAM | 110.5° | 109.5° |
| CAN | CAM | HAMA | 110.5° | 109.5° |
| CAM | CAN | CAO | 113.5° | 109.5° |
| CAM | CAN | HAN | 108.2° | 109.5° |
| CAM | CAN | HANA | 108.1° | 109.5° |
| HAM | CAM | HAMA | 108.4° | 109.5° |
| CAO | CAN | HAN | 108.2° | 109.5° |
| CAO | CAN | HANA | 108.2° | 109.4° |
| CAN | CAO | CAU | 115.9° | 109.5° |
| CAN | CAO | HAO | 107.4° | 109.5° |
| CAN | CAO | HAOA | 107.4° | 109.4° |
| HAN | CAN | HANA | 110.7° | 109.4° |
| CAU | CAO | HAO | 107.4° | 109.5° |
| CAU | CAO | HAOA | 107.4° | 109.5° |
| HAO | CAO | HAOA | 111.5° | 109.5° |
| CBA | CAP | CBB | 118.0° | 109.4° |
| CBA | CAP | HAP | 106.7° | 109.4° |
| CBA | CAP | HAPA | 106.7° | 109.4° |
| CAP | CBA | CAX | 122.4° | 120.1° |
| CBB | CAP | HAP | 106.7° | 109.5° |
| CBB | CAP | HAPA | 106.7° | 109.5° |
| CAP | CBB | CAZ | 123.6° | 120.1° |
| HAP | CAP | HAPA | 112.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAC | 178.1° | 180.0° |
| N1 | C2 | N3 | C4 | 3.2° | 0.0° |
| C2 | N1 | C6 | C5 | 1.0° | 0.1° |
| C2 | N1 | C6 | NAD | 179.5° | 180.0° |
| N1 | C2 | NAC | HNAC | 0.0° | 0.0° |
| N1 | C2 | NAC | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 1.1° | 0.0° |
| C6 | N1 | C2 | NAC | 179.1° | 180.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.1° |
| N1 | C6 | C5 | CAX | 176.8° | 180.0° |
| N1 | C6 | C5 | NAD | 178.4° | 180.0° |
| N1 | C6 | NAD | HNAD | 0.0° | 138.8° |
| N1 | C6 | NAD | HNAB | 120.0° | 41.2° |
| C2 | N3 | C4 | NAQ | 178.3° | 180.0° |
| C2 | N3 | C4 | C5 | 3.3° | 0.0° |
| N3 | C2 | NAC | HNAC | 178.1° | 180.0° |
| N3 | C2 | NAC | HNAA | 61.9° | 0.0° |
| NAC | C2 | N3 | C4 | 178.7° | 180.0° |
| C2 | NAC | HNAC | HNAA | 120.0° | 180.0° |
| N3 | C4 | NAQ | C5 | 178.4° | 180.0° |
| N3 | C4 | C5 | CAX | 179.1° | 180.0° |
| N3 | C4 | C5 | C6 | 1.3° | 0.0° |
| N3 | C4 | NAQ | CAK | 179.7° | 180.0° |
| NAQ | C4 | C5 | CAX | 2.7° | 0.0° |
| NAQ | C4 | C5 | C6 | 179.6° | 179.9° |
| C4 | NAQ | CAK | CBA | 1.1° | 0.0° |
| C4 | NAQ | CAK | HAK | 178.9° | 180.0° |
| C4 | C5 | CAX | C6 | 177.5° | 179.9° |
| C4 | C5 | C6 | NAD | 179.2° | 180.0° |
| C4 | C5 | CAX | CAB | 179.8° | 180.0° |
| C5 | C4 | NAQ | CAK | 2.0° | 0.0° |
| C4 | C5 | CAX | CBA | 2.4° | 0.0° |
| CAX | C5 | C6 | NAD | 1.6° | 0.0° |
| C5 | CAX | CAB | CBA | 177.9° | 180.0° |
| C5 | CAX | CAB | HAB | 88.7° | 82.8° |
| C5 | CAX | CAB | HABA | 151.3° | 157.2° |
| C5 | CAX | CAB | HABB | 31.3° | 37.2° |
| C5 | CAX | CBA | CAK | 1.5° | 0.1° |
| C5 | CAX | CBA | CAP | 179.4° | 180.0° |
| C6 | C5 | CAX | CAB | 2.3° | 0.0° |
| C5 | C6 | NAD | HNAD | 178.4° | 41.2° |
| C5 | C6 | NAD | HNAB | 61.6° | 138.8° |
| C6 | C5 | CAX | CBA | 179.9° | 180.0° |
| C6 | NAD | HNAD | HNAB | 120.0° | 180.0° |
| OAT | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAT | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAT | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | OAT | CAY | CAI | 144.0° | 0.0° |
| CAA | OAT | CAY | CAL | 37.0° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | OAT | CAY | 180.0° | 60.0° |
| HAAA | CAA | OAT | CAY | 60.0° | 60.0° |
| HAAB | CAA | OAT | CAY | 60.0° | 180.0° |
| CAX | CAB | HAB | HABA | 120.0° | 120.0° |
| CAX | CAB | HAB | HABB | 120.0° | 120.0° |
| CAX | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAX | CBA | CAK | 179.6° | 180.0° |
| CAB | CAX | CBA | CAP | 2.5° | 0.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | CAX | CBA | 89.2° | 97.2° |
| HABA | CAB | CAX | CBA | 30.8° | 22.8° |
| HABB | CAB | CAX | CBA | 150.8° | 142.8° |
| OAE | CAU | OAF | CAO | 177.2° | 180.0° |
| OAE | CAU | OAF | HOAF | 0.0° | 0.1° |
| OAE | CAU | CAO | CAN | 146.1° | 0.0° |
| OAE | CAU | CAO | HAO | 26.1° | 120.0° |
| OAE | CAU | CAO | HAOA | 93.9° | 119.9° |
| OAF | CAU | CAO | CAN | 36.4° | 180.0° |
| OAF | CAU | CAO | HAO | 156.4° | 60.0° |
| OAF | CAU | CAO | HAOA | 83.6° | 60.0° |
| HOAF | OAF | CAU | CAO | 177.2° | 179.9° |
| CAM | CAG | CAH | CAZ | 119.4° | 164.7° |
| CAG | CAM | CAN | HAM | 120.0° | 120.0° |
| CAG | CAM | CAN | HAMA | 120.0° | 119.9° |
| CAG | CAM | HAM | HAMA | 121.3° | 119.9° |
| CAG | CAM | CAN | CAO | 166.3° | 180.0° |
| CAG | CAM | CAN | HAN | 73.7° | 60.0° |
| CAG | CAM | CAN | HANA | 46.3° | 60.0° |
| CAG | CAH | CAZ | CAJ | 149.6° | 58.2° |
| CAH | CAG | CAM | CAN | 163.5° | 42.9° |
| CAH | CAG | CAM | HAM | 76.5° | 77.1° |
| CAH | CAG | CAM | HAMA | 43.5° | 162.9° |
| CAG | CAH | CAZ | CBB | 30.0° | 121.8° |
| CAH | CAZ | CAJ | CAI | 179.6° | 180.0° |
| CAH | CAZ | CAJ | CBB | 179.6° | 180.0° |
| CAH | CAZ | CAJ | HAJ | 0.4° | 0.0° |
| CAH | CAZ | CBB | CAL | 178.6° | 179.7° |
| CAH | CAZ | CBB | CAP | 1.5° | 0.0° |
| CAJ | CAI | CAY | HAI | 180.0° | 179.7° |
| CAI | CAJ | CAZ | HAJ | 180.0° | 180.0° |
| CAJ | CAI | CAY | CAL | 2.0° | 0.3° |
| CAJ | CAI | CAY | OAT | 179.1° | 179.8° |
| CAI | CAJ | CAZ | CBB | 0.1° | 0.0° |
| CAY | CAI | CAJ | CAZ | 1.9° | 0.0° |
| CAY | CAI | CAJ | HAJ | 178.1° | 180.0° |
| CAI | CAY | CAL | CBB | 0.1° | 0.5° |
| CAI | CAY | CAL | OAT | 179.0° | 180.0° |
| CAI | CAY | CAL | HAL | 179.9° | 180.0° |
| HAI | CAI | CAJ | CAZ | 178.1° | 179.7° |
| HAI | CAI | CAJ | HAJ | 1.9° | 0.3° |
| HAI | CAI | CAY | CAL | 178.0° | 180.0° |
| HAI | CAI | CAY | OAT | 0.9° | 0.1° |
| CAJ | CAZ | CBB | CAL | 1.8° | 0.3° |
| CAJ | CAZ | CBB | CAP | 178.9° | 180.0° |
| HAJ | CAJ | CAZ | CBB | 180.0° | 180.0° |
| NAQ | CAK | CBA | HAK | 180.0° | 180.0° |
| NAQ | CAK | CBA | CAP | 178.9° | 180.0° |
| NAQ | CAK | CBA | CAX | 0.9° | 0.0° |
| CAK | CBA | CAP | CAX | 177.9° | 180.0° |
| CAK | CBA | CAP | CBB | 57.1° | 95.0° |
| CAK | CBA | CAP | HAP | 62.8° | 25.0° |
| CAK | CBA | CAP | HAPA | 177.1° | 145.0° |
| HAK | CAK | CBA | CAP | 1.1° | 0.0° |
| HAK | CAK | CBA | CAX | 179.1° | 180.0° |
| CBB | CAL | CAY | HAL | 180.0° | 179.5° |
| CAL | CBB | CAP | CBA | 77.9° | 95.3° |
| CAL | CBB | CAP | CAZ | 177.2° | 179.7° |
| CAL | CBB | CAP | HAP | 162.1° | 144.8° |
| CAL | CBB | CAP | HAPA | 42.1° | 24.7° |
| CBB | CAL | CAY | OAT | 179.1° | 179.5° |
| CAY | CAL | CBB | CAP | 179.0° | 179.8° |
| CAY | CAL | CBB | CAZ | 1.7° | 0.5° |
| HAL | CAL | CBB | CAP | 0.9° | 0.3° |
| HAL | CAL | CAY | OAT | 0.9° | 0.0° |
| HAL | CAL | CBB | CAZ | 178.2° | 180.0° |
| CAN | CAM | HAM | HAMA | 121.3° | 120.0° |
| CAM | CAN | CAO | HAN | 120.0° | 120.0° |
| CAM | CAN | CAO | HANA | 120.0° | 120.0° |
| CAM | CAN | HAN | HANA | 118.3° | 120.1° |
| CAM | CAN | CAO | CAU | 175.0° | 180.0° |
| CAM | CAN | CAO | HAO | 55.0° | 60.0° |
| CAM | CAN | CAO | HAOA | 64.9° | 60.0° |
| HAM | CAM | CAN | CAO | 46.3° | 60.0° |
| HAM | CAM | CAN | HAN | 166.3° | 180.0° |
| HAM | CAM | CAN | HANA | 73.7° | 60.0° |
| HAMA | CAM | CAN | CAO | 73.7° | 60.1° |
| HAMA | CAM | CAN | HAN | 46.3° | 60.0° |
| HAMA | CAM | CAN | HANA | 166.3° | 180.0° |
| CAO | CAN | HAN | HANA | 118.4° | 119.9° |
| CAN | CAO | CAU | HAO | 120.0° | 120.0° |
| CAN | CAO | CAU | HAOA | 120.0° | 119.9° |
| CAN | CAO | HAO | HAOA | 117.3° | 119.9° |
| HAN | CAN | CAO | CAU | 64.9° | 59.9° |
| HAN | CAN | CAO | HAO | 175.1° | 180.0° |
| HAN | CAN | CAO | HAOA | 55.1° | 60.0° |
| HANA | CAN | CAO | CAU | 55.1° | 60.0° |
| HANA | CAN | CAO | HAO | 65.0° | 60.1° |
| HANA | CAN | CAO | HAOA | 175.1° | 180.0° |
| CAU | CAO | HAO | HAOA | 117.4° | 120.0° |
| CBA | CAP | CBB | HAP | 120.0° | 120.0° |
| CBA | CAP | CBB | HAPA | 120.0° | 120.0° |
| CBA | CAP | HAP | HAPA | 116.5° | 120.0° |
| CBA | CAP | CBB | CAZ | 104.9° | 85.0° |
| CBB | CAP | HAP | HAPA | 116.5° | 120.1° |
| CBB | CAP | CBA | CAX | 125.0° | 85.0° |
| HAP | CAP | CBA | CAX | 115.1° | 155.0° |
| HAP | CAP | CBB | CAZ | 15.1° | 34.9° |
| HAPA | CAP | CBA | CAX | 5.0° | 35.0° |
| HAPA | CAP | CBB | CAZ | 135.1° | 155.0° |
