D2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | NAD | sing | 1.38Å | 1.38Å | |
| N3 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | NAP | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.43Å | Aromatic |
| C5 | CAZ | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | NAE | sing | 1.38Å | 1.34Å | |
| CAA | CAK | sing | 1.53Å | 1.54Å | |
| CAB | OAS | sing | 1.43Å | 1.41Å | |
| CAC | CAZ | sing | 1.51Å | 1.53Å | |
| OAF | CAV | doub | 1.21Å | 1.23Å | |
| CAG | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAX | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | CBC | sing | 1.39Å | 1.40Å | Aromatic |
| CAI | NAP | doub | 1.31Å | 1.34Å | Aromatic |
| CAI | CBA | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAX | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CBB | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | OAT | sing | 1.45Å | 1.48Å | |
| CAL | CAM | sing | 1.53Å | 1.51Å | |
| CAL | CAN | sing | 1.53Å | 1.52Å | |
| CAM | OAU | sing | 1.43Å | 1.46Å | |
| CAN | CAV | sing | 1.51Å | 1.53Å | |
| CAO | CBA | sing | 1.51Å | 1.53Å | |
| CAO | CBB | sing | 1.51Å | 1.49Å | |
| OAS | CBC | sing | 1.36Å | 1.40Å | |
| OAT | CAV | sing | 1.34Å | 1.39Å | |
| OAU | CAX | sing | 1.36Å | 1.36Å | |
| CAZ | CBA | doub | 1.37Å | 1.39Å | Aromatic |
| CBB | CBC | doub | 1.39Å | 1.40Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| 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 | |
| NAD | HNAD | sing | 0.97Å | 1.00Å | |
| NAD | HNAA | sing | 0.97Å | 1.00Å | |
| NAE | HNAE | sing | 0.97Å | 1.00Å | |
| NAE | HNAB | sing | 0.97Å | 1.00Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 125.8° | 121.3° |
| N1 | C2 | N3 | 119.1° | 122.8° |
| N1 | C2 | NAD | 121.1° | 118.6° |
| N1 | C6 | C5 | 116.4° | 118.2° |
| N1 | C6 | NAE | 118.0° | 120.9° |
| N3 | C2 | NAD | 119.8° | 118.6° |
| C2 | N3 | C4 | 120.3° | 120.5° |
| C2 | NAD | HNAD | 109.5° | 120.0° |
| C2 | NAD | HNAA | 109.4° | 120.0° |
| N3 | C4 | C5 | 121.4° | 118.5° |
| N3 | C4 | NAP | 116.1° | 121.7° |
| C5 | C4 | NAP | 122.5° | 119.8° |
| C4 | C5 | C6 | 116.9° | 118.6° |
| C4 | C5 | CAZ | 117.6° | 119.3° |
| C4 | NAP | CAI | 119.7° | 121.2° |
| C6 | C5 | CAZ | 125.5° | 122.1° |
| C5 | C6 | NAE | 125.6° | 120.9° |
| C5 | CAZ | CAC | 126.3° | 121.0° |
| C5 | CAZ | CBA | 118.6° | 118.1° |
| C6 | NAE | HNAE | 109.5° | 120.0° |
| C6 | NAE | HNAB | 109.5° | 120.0° |
| CAA | CAK | OAT | 110.7° | 109.5° |
| CAK | CAA | HAA | 109.5° | 109.5° |
| CAK | CAA | HAAA | 109.5° | 109.5° |
| CAK | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAK | HAK | 109.1° | 109.5° |
| CAA | CAK | HAKA | 109.1° | 109.4° |
| CAB | OAS | CBC | 118.2° | 117.0° |
| OAS | CAB | HAB | 109.5° | 109.4° |
| OAS | CAB | HABA | 109.5° | 109.4° |
| OAS | CAB | HABB | 109.5° | 109.5° |
| CAC | CAZ | CBA | 115.1° | 120.9° |
| CAZ | CAC | HAC | 109.5° | 109.5° |
| CAZ | CAC | HACA | 109.5° | 109.5° |
| CAZ | CAC | HACB | 109.5° | 109.4° |
| OAF | CAV | CAN | 117.3° | 120.0° |
| OAF | CAV | OAT | 120.5° | 120.0° |
| CAH | CAG | CAX | 120.5° | 120.0° |
| CAG | CAH | CBC | 120.2° | 120.0° |
| CAH | CAG | HAG | 119.7° | 120.0° |
| CAG | CAH | HAH | 119.9° | 120.0° |
| CAG | CAX | CAJ | 120.2° | 120.0° |
| CAG | CAX | OAU | 120.4° | 120.0° |
| CAX | CAG | HAG | 119.8° | 120.0° |
| CAH | CBC | OAS | 119.5° | 120.0° |
| CAH | CBC | CBB | 118.0° | 120.0° |
| CBC | CAH | HAH | 119.9° | 120.1° |
| NAP | CAI | CBA | 120.6° | 121.8° |
| NAP | CAI | HAI | 119.7° | 119.0° |
| CAI | CBA | CAO | 122.2° | 120.0° |
| CAI | CBA | CAZ | 121.1° | 119.8° |
| CBA | CAI | HAI | 119.7° | 119.2° |
| CAX | CAJ | CBB | 118.8° | 120.0° |
| CAJ | CAX | OAU | 119.3° | 120.0° |
| CAX | CAJ | HAJ | 120.6° | 120.0° |
| CAJ | CBB | CAO | 115.6° | 120.0° |
| CAJ | CBB | CBC | 122.2° | 120.0° |
| CBB | CAJ | HAJ | 120.6° | 120.0° |
| CAK | OAT | CAV | 120.3° | 117.0° |
| OAT | CAK | HAK | 109.1° | 109.5° |
| OAT | CAK | HAKA | 109.1° | 109.5° |
| CAM | CAL | CAN | 110.4° | 109.5° |
| CAL | CAM | OAU | 112.1° | 109.5° |
| CAM | CAL | HAL | 109.2° | 109.4° |
| CAM | CAL | HALA | 109.2° | 109.5° |
| CAL | CAM | HAM | 108.6° | 109.5° |
| CAL | CAM | HAMA | 108.6° | 109.5° |
| CAL | CAN | CAV | 109.2° | 109.5° |
| CAN | CAL | HAL | 109.2° | 109.5° |
| CAN | CAL | HALA | 109.2° | 109.5° |
| CAL | CAN | HAN | 109.6° | 109.4° |
| CAL | CAN | HANA | 109.6° | 109.5° |
| CAM | OAU | CAX | 101.1° | 117.0° |
| OAU | CAM | HAM | 108.6° | 109.4° |
| OAU | CAM | HAMA | 108.6° | 109.4° |
| CAN | CAV | OAT | 122.1° | 120.0° |
| CAV | CAN | HAN | 109.5° | 109.5° |
| CAV | CAN | HANA | 109.6° | 109.5° |
| CBA | CAO | CBB | 114.2° | 109.5° |
| CAO | CBA | CAZ | 116.7° | 120.1° |
| CBA | CAO | HAO | 107.9° | 109.5° |
| CBA | CAO | HAOA | 107.9° | 109.5° |
| CAO | CBB | CBC | 122.1° | 120.0° |
| CBB | CAO | HAO | 107.9° | 109.5° |
| CBB | CAO | HAOA | 107.9° | 109.5° |
| OAS | CBC | CBB | 122.5° | 120.0° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HAC | CAC | HACA | 109.4° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| HNAD | NAD | HNAA | 109.5° | 120.0° |
| HNAE | NAE | HNAB | 109.4° | 120.0° |
| HAK | CAK | HAKA | 109.9° | 109.5° |
| HAL | CAL | HALA | 109.7° | 109.5° |
| HAM | CAM | HAMA | 110.3° | 109.5° |
| HAN | CAN | HANA | 109.4° | 109.5° |
| HAO | CAO | HAOA | 111.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAD | 177.7° | 179.9° |
| N1 | C2 | N3 | C4 | 2.2° | 0.1° |
| C2 | N1 | C6 | C5 | 0.4° | 0.1° |
| C2 | N1 | C6 | NAE | 179.7° | 180.0° |
| N1 | C2 | NAD | HNAD | 0.0° | 0.1° |
| N1 | C2 | NAD | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 2.9° | 0.1° |
| C6 | N1 | C2 | NAD | 179.4° | 180.0° |
| N1 | C6 | C5 | C4 | 2.6° | 0.0° |
| N1 | C6 | C5 | NAE | 179.3° | 179.9° |
| N1 | C6 | C5 | CAZ | 177.5° | 179.9° |
| N1 | C6 | NAE | HNAE | 0.0° | 138.7° |
| N1 | C6 | NAE | HNAB | 120.0° | 41.3° |
| C2 | N3 | C4 | C5 | 0.9° | 0.1° |
| C2 | N3 | C4 | NAP | 179.7° | 180.0° |
| N3 | C2 | NAD | HNAD | 177.7° | 180.0° |
| N3 | C2 | NAD | HNAA | 62.3° | 0.1° |
| NAD | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | NAD | HNAD | HNAA | 120.0° | 179.9° |
| N3 | C4 | C5 | NAP | 178.7° | 180.0° |
| N3 | C4 | C5 | C6 | 3.3° | 0.0° |
| N3 | C4 | C5 | CAZ | 176.8° | 179.9° |
| N3 | C4 | NAP | CAI | 177.1° | 179.9° |
| C4 | C5 | C6 | CAZ | 179.9° | 180.0° |
| C4 | C5 | C6 | NAE | 176.7° | 180.0° |
| C4 | C5 | CAZ | CAC | 178.6° | 180.0° |
| C5 | C4 | NAP | CAI | 1.7° | 0.1° |
| C4 | C5 | CAZ | CBA | 1.6° | 0.0° |
| NAP | C4 | C5 | C6 | 178.0° | 180.0° |
| NAP | C4 | C5 | CAZ | 1.9° | 0.0° |
| C4 | NAP | CAI | CBA | 1.2° | 0.1° |
| C4 | NAP | CAI | HAI | 178.8° | 179.9° |
| C6 | C5 | CAZ | CAC | 1.2° | 0.0° |
| C6 | C5 | CAZ | CBA | 178.3° | 180.0° |
| C5 | C6 | NAE | HNAE | 179.3° | 41.2° |
| C5 | C6 | NAE | HNAB | 59.3° | 138.8° |
| CAZ | C5 | C6 | NAE | 3.2° | 0.0° |
| C5 | CAZ | CAC | CBA | 177.2° | 180.0° |
| C5 | CAZ | CBA | CAI | 1.2° | 0.0° |
| C5 | CAZ | CBA | CAO | 179.7° | 180.0° |
| C5 | CAZ | CAC | HAC | 88.3° | 82.8° |
| C5 | CAZ | CAC | HACA | 151.7° | 157.2° |
| C5 | CAZ | CAC | HACB | 31.7° | 37.2° |
| C6 | NAE | HNAE | HNAB | 120.0° | 180.0° |
| CAA | CAK | OAT | HAK | 120.0° | 120.0° |
| CAA | CAK | OAT | HAKA | 120.0° | 120.0° |
| CAA | CAK | OAT | CAV | 116.0° | 180.0° |
| CAK | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAK | CAA | HAA | HAAB | 120.0° | 120.1° |
| CAK | CAA | HAAA | HAAB | 120.0° | 120.1° |
| CAA | CAK | HAK | HAKA | 119.5° | 120.0° |
| CAB | OAS | CBC | CAH | 134.2° | 0.0° |
| CAB | OAS | CBC | CBB | 48.6° | 179.9° |
| OAS | CAB | HAB | HABA | 120.0° | 119.9° |
| OAS | CAB | HAB | HABB | 120.0° | 120.0° |
| OAS | CAB | HABA | HABB | 120.0° | 120.0° |
| CAC | CAZ | CBA | CAI | 178.6° | 180.0° |
| CAC | CAZ | CBA | CAO | 2.3° | 0.1° |
| CAZ | CAC | HAC | HACA | 120.0° | 120.0° |
| CAZ | CAC | HAC | HACB | 120.0° | 119.9° |
| CAZ | CAC | HACA | HACB | 120.0° | 120.0° |
| OAF | CAV | OAT | CAK | 117.4° | 0.0° |
| OAF | CAV | CAN | CAL | 82.2° | 0.0° |
| OAF | CAV | CAN | OAT | 174.9° | 180.0° |
| OAF | CAV | CAN | HAN | 157.7° | 120.0° |
| OAF | CAV | CAN | HANA | 37.8° | 120.0° |
| CAH | CAG | CAX | HAG | 180.0° | 179.6° |
| CAG | CAH | CBC | HAH | 180.0° | 179.9° |
| CAH | CAG | CAX | CAJ | 0.3° | 0.0° |
| CAG | CAH | CBC | OAS | 179.9° | 180.0° |
| CAH | CAG | CAX | OAU | 179.9° | 179.9° |
| CAG | CAH | CBC | CBB | 2.5° | 0.2° |
| CAX | CAG | CAH | CBC | 1.3° | 0.1° |
| CAG | CAX | CAJ | OAU | 179.6° | 179.9° |
| CAG | CAX | CAJ | CBB | 0.5° | 0.0° |
| CAG | CAX | OAU | CAM | 134.6° | 0.0° |
| CAX | CAG | CAH | HAH | 178.7° | 180.0° |
| CAG | CAX | CAJ | HAJ | 179.5° | 180.0° |
| CAH | CBC | CBB | CAJ | 2.8° | 0.1° |
| CAH | CBC | CBB | CAO | 179.5° | 180.0° |
| CAH | CBC | OAS | CBB | 177.2° | 179.9° |
| CBC | CAH | CAG | HAG | 178.6° | 179.7° |
| NAP | CAI | CBA | HAI | 180.0° | 180.0° |
| NAP | CAI | CBA | CAO | 180.0° | 179.9° |
| NAP | CAI | CBA | CAZ | 1.0° | 0.0° |
| CAI | CBA | CAO | CAZ | 179.1° | 179.9° |
| CAI | CBA | CAO | CBB | 26.3° | 95.0° |
| CAI | CBA | CAO | HAO | 93.8° | 25.0° |
| CAI | CBA | CAO | HAOA | 146.3° | 145.0° |
| CAX | CAJ | CBB | HAJ | 180.0° | 180.0° |
| CAJ | CAX | OAU | CAM | 45.0° | 180.0° |
| CAX | CAJ | CBB | CAO | 178.7° | 179.9° |
| CAX | CAJ | CBB | CBC | 1.8° | 0.0° |
| CAJ | CAX | CAG | HAG | 179.7° | 179.6° |
| CAJ | CBB | CAO | CBA | 87.0° | 95.0° |
| CAJ | CBB | CAO | CBC | 176.9° | 179.9° |
| CAJ | CBB | CBC | OAS | 179.9° | 180.0° |
| CBB | CAJ | CAX | OAU | 179.9° | 180.0° |
| CAJ | CBB | CAO | HAO | 33.0° | 145.0° |
| CAJ | CBB | CAO | HAOA | 153.0° | 25.0° |
| CAK | OAT | CAV | CAN | 67.8° | 180.0° |
| OAT | CAK | CAA | HAA | 180.0° | 60.0° |
| OAT | CAK | CAA | HAAA | 60.0° | 60.0° |
| OAT | CAK | CAA | HAAB | 60.0° | 180.0° |
| OAT | CAK | HAK | HAKA | 119.5° | 120.0° |
| CAM | CAL | CAN | HAL | 120.0° | 120.0° |
| CAM | CAL | CAN | HALA | 120.0° | 120.0° |
| CAL | CAM | OAU | HAM | 120.0° | 120.0° |
| CAL | CAM | OAU | HAMA | 120.0° | 120.0° |
| CAM | CAL | CAN | CAV | 139.4° | 180.0° |
| CAL | CAM | OAU | CAX | 151.5° | 180.0° |
| CAM | CAL | HAL | HALA | 119.6° | 120.0° |
| CAL | CAM | HAM | HAMA | 118.9° | 120.0° |
| CAM | CAL | CAN | HAN | 100.6° | 60.0° |
| CAM | CAL | CAN | HANA | 19.3° | 60.0° |
| CAN | CAL | CAM | OAU | 102.5° | 180.0° |
| CAL | CAN | CAV | HAN | 120.0° | 120.0° |
| CAL | CAN | CAV | HANA | 120.0° | 120.0° |
| CAL | CAN | CAV | OAT | 102.8° | 180.0° |
| CAN | CAL | HAL | HALA | 119.6° | 120.0° |
| CAN | CAL | CAM | HAM | 137.5° | 60.0° |
| CAN | CAL | CAM | HAMA | 17.5° | 60.0° |
| CAL | CAN | HAN | HANA | 120.1° | 120.0° |
| OAU | CAM | CAL | HAL | 137.5° | 60.0° |
| OAU | CAM | CAL | HALA | 17.5° | 60.0° |
| OAU | CAM | HAM | HAMA | 118.9° | 120.0° |
| CAV | CAN | CAL | HAL | 19.3° | 60.0° |
| CAV | CAN | CAL | HALA | 100.6° | 60.0° |
| CAV | CAN | HAN | HANA | 120.1° | 120.0° |
| CBA | CAO | CBB | HAO | 120.0° | 120.0° |
| CBA | CAO | CBB | HAOA | 120.0° | 120.0° |
| CBA | CAO | CBB | CBC | 96.1° | 85.1° |
| CAO | CBA | CAI | HAI | 0.0° | 0.1° |
| CBA | CAO | HAO | HAOA | 118.1° | 120.0° |
| CAO | CBB | CBC | OAS | 3.2° | 0.1° |
| CBB | CAO | CBA | CAZ | 154.6° | 85.0° |
| CAO | CBB | CAJ | HAJ | 1.3° | 0.1° |
| CBB | CAO | HAO | HAOA | 118.0° | 120.0° |
| CBC | OAS | CAB | HAB | 180.0° | 60.0° |
| CBC | OAS | CAB | HABA | 60.0° | 60.0° |
| CBC | OAS | CAB | HABB | 60.0° | 180.0° |
| OAS | CBC | CAH | HAH | 0.1° | 0.1° |
| CAV | OAT | CAK | HAK | 124.0° | 60.0° |
| CAV | OAT | CAK | HAKA | 4.0° | 60.0° |
| OAT | CAV | CAN | HAN | 17.2° | 60.0° |
| OAT | CAV | CAN | HANA | 137.2° | 60.0° |
| OAU | CAX | CAG | HAG | 0.1° | 0.3° |
| OAU | CAX | CAJ | HAJ | 0.1° | 0.0° |
| CAX | OAU | CAM | HAM | 88.5° | 60.0° |
| CAX | OAU | CAM | HAMA | 31.5° | 60.0° |
| CBA | CAZ | CAC | HAC | 88.9° | 97.2° |
| CBA | CAZ | CAC | HACA | 31.1° | 22.8° |
| CBA | CAZ | CAC | HACB | 151.1° | 142.9° |
| CAZ | CBA | CAI | HAI | 179.0° | 180.0° |
| CAZ | CBA | CAO | HAO | 85.3° | 154.9° |
| CAZ | CBA | CAO | HAOA | 34.6° | 34.9° |
| CBB | CBC | CAH | HAH | 177.5° | 180.0° |
| CBC | CBB | CAJ | HAJ | 178.2° | 180.0° |
| CBC | CBB | CAO | HAO | 143.9° | 34.9° |
| CBC | CBB | CAO | HAOA | 23.9° | 154.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 119.9° |
| HAA | CAA | CAK | HAK | 60.0° | 60.1° |
| HAA | CAA | CAK | HAKA | 60.0° | 180.0° |
| HAAA | CAA | CAK | HAK | 60.0° | 180.0° |
| HAAA | CAA | CAK | HAKA | 180.0° | 60.0° |
| HAAB | CAA | CAK | HAK | 180.0° | 60.0° |
| HAAB | CAA | CAK | HAKA | 60.0° | 60.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.1° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
| HAG | CAG | CAH | HAH | 1.4° | 0.4° |
| HAL | CAL | CAM | HAM | 17.4° | 60.0° |
| HAL | CAL | CAM | HAMA | 102.6° | 179.9° |
| HAL | CAL | CAN | HAN | 139.3° | 180.0° |
| HAL | CAL | CAN | HANA | 100.7° | 60.0° |
| HALA | CAL | CAM | HAM | 102.5° | 180.0° |
| HALA | CAL | CAM | HAMA | 137.5° | 60.0° |
| HALA | CAL | CAN | HAN | 19.4° | 60.0° |
| HALA | CAL | CAN | HANA | 139.4° | 180.0° |
