D2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| C2 | NAC | sing | 1.38Å | 1.32Å | |
| N3 | C4 | doub | 1.34Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.38Å | Aromatic |
| C4 | NAQ | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.39Å | Aromatic |
| C5 | CBB | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.30Å | |
| CAA | OAT | sing | 1.43Å | 1.39Å | |
| CAB | CBB | sing | 1.51Å | 1.50Å | |
| CAE | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAH | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAV | sing | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAW | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CBC | sing | 1.39Å | 1.37Å | Aromatic |
| CAL | NAQ | doub | 1.31Å | 1.32Å | Aromatic |
| CAL | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAW | doub | 1.39Å | 1.38Å | Aromatic |
| CAM | CAZ | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAO | sing | 1.53Å | 1.53Å | |
| CAN | OAU | sing | 1.43Å | 1.39Å | |
| CAO | CAV | sing | 1.51Å | 1.55Å | |
| CAP | CAY | sing | 1.51Å | 1.52Å | |
| CAP | CAZ | sing | 1.51Å | 1.52Å | |
| OAT | CBC | sing | 1.36Å | 1.34Å | |
| OAU | CAW | sing | 1.36Å | 1.33Å | |
| CAY | CBB | doub | 1.37Å | 1.37Å | Aromatic |
| CAZ | CBC | doub | 1.39Å | 1.37Å | 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 | |
| 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 | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| 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 | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| 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 | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.8° | 121.3° |
| N1 | C2 | N3 | 119.5° | 122.8° |
| N1 | C2 | NAC | 121.6° | 118.6° |
| N1 | C6 | C5 | 118.6° | 118.2° |
| N1 | C6 | NAD | 117.7° | 120.9° |
| N3 | C2 | NAC | 118.8° | 118.6° |
| C2 | N3 | C4 | 121.4° | 120.5° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.5° | 120.0° |
| N3 | C4 | C5 | 120.6° | 118.5° |
| N3 | C4 | NAQ | 118.2° | 121.7° |
| C5 | C4 | NAQ | 121.2° | 119.8° |
| C4 | C5 | C6 | 117.0° | 118.6° |
| C4 | C5 | CBB | 116.9° | 119.3° |
| C4 | NAQ | CAL | 122.1° | 121.2° |
| C6 | C5 | CBB | 126.0° | 122.1° |
| C5 | C6 | NAD | 123.6° | 120.9° |
| C5 | CBB | CAB | 125.7° | 121.0° |
| C5 | CBB | CAY | 121.0° | 118.0° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAB | 109.5° | 120.0° |
| CAA | OAT | CBC | 103.0° | 117.0° |
| OAT | CAA | HAA | 109.5° | 109.4° |
| OAT | CAA | HAAA | 109.5° | 109.4° |
| OAT | CAA | HAAB | 109.4° | 109.4° |
| CAB | CBB | CAY | 113.3° | 121.0° |
| CBB | CAB | HAB | 109.5° | 109.5° |
| CBB | CAB | HABA | 109.5° | 109.4° |
| CBB | CAB | HABB | 109.5° | 109.5° |
| CAF | CAE | CAG | 121.4° | 120.0° |
| CAE | CAF | CAH | 117.7° | 120.0° |
| CAF | CAE | HAE | 119.3° | 120.0° |
| CAE | CAF | HAF | 121.1° | 120.0° |
| CAE | CAG | CAI | 120.1° | 120.0° |
| CAG | CAE | HAE | 119.3° | 120.0° |
| CAE | CAG | HAG | 119.9° | 120.0° |
| CAF | CAH | CAV | 121.4° | 120.0° |
| CAH | CAF | HAF | 121.1° | 120.0° |
| CAF | CAH | HAH | 119.3° | 120.0° |
| CAG | CAI | CAV | 119.6° | 120.0° |
| CAI | CAG | HAG | 119.9° | 120.0° |
| CAG | CAI | HAI | 120.2° | 120.0° |
| CAH | CAV | CAI | 119.7° | 120.0° |
| CAH | CAV | CAO | 120.5° | 120.0° |
| CAV | CAH | HAH | 119.3° | 120.0° |
| CAI | CAV | CAO | 119.8° | 120.0° |
| CAV | CAI | HAI | 120.2° | 120.0° |
| CAK | CAJ | CAW | 120.6° | 120.0° |
| CAJ | CAK | CBC | 119.3° | 120.0° |
| CAK | CAJ | HAJ | 119.7° | 120.0° |
| CAJ | CAK | HAK | 120.3° | 120.0° |
| CAJ | CAW | CAM | 120.1° | 120.0° |
| CAJ | CAW | OAU | 117.5° | 120.0° |
| CAW | CAJ | HAJ | 119.7° | 120.0° |
| CAK | CBC | OAT | 121.5° | 120.0° |
| CAK | CBC | CAZ | 121.0° | 120.0° |
| CBC | CAK | HAK | 120.3° | 120.0° |
| NAQ | CAL | CAY | 120.9° | 121.7° |
| NAQ | CAL | HAL | 119.5° | 119.2° |
| CAL | CAY | CAP | 122.1° | 120.0° |
| CAL | CAY | CBB | 117.9° | 119.9° |
| CAY | CAL | HAL | 119.5° | 119.1° |
| CAW | CAM | CAZ | 119.0° | 120.0° |
| CAM | CAW | OAU | 122.3° | 120.0° |
| CAW | CAM | HAM | 120.5° | 120.0° |
| CAM | CAZ | CAP | 121.8° | 120.0° |
| CAM | CAZ | CBC | 119.8° | 120.0° |
| CAZ | CAM | HAM | 120.5° | 120.0° |
| CAO | CAN | OAU | 100.5° | 109.5° |
| CAN | CAO | CAV | 113.2° | 109.4° |
| CAO | CAN | HAN | 112.5° | 109.5° |
| CAO | CAN | HANA | 112.6° | 109.5° |
| CAN | CAO | HAO | 108.2° | 109.4° |
| CAN | CAO | HAOA | 108.3° | 109.5° |
| CAN | OAU | CAW | 119.2° | 117.0° |
| OAU | CAN | HAN | 112.6° | 109.4° |
| OAU | CAN | HANA | 112.6° | 109.5° |
| CAV | CAO | HAO | 108.2° | 109.5° |
| CAV | CAO | HAOA | 108.2° | 109.5° |
| CAY | CAP | CAZ | 114.4° | 109.5° |
| CAP | CAY | CBB | 119.9° | 120.1° |
| CAY | CAP | HAP | 107.9° | 109.5° |
| CAY | CAP | HAPA | 107.9° | 109.5° |
| CAP | CAZ | CBC | 118.3° | 120.0° |
| CAZ | CAP | HAP | 107.9° | 109.4° |
| CAZ | CAP | HAPA | 107.8° | 109.5° |
| OAT | CBC | CAZ | 117.5° | 120.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.6° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.4° | 109.4° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| HNAC | NAC | HNAA | 109.4° | 120.0° |
| HNAD | NAD | HNAB | 109.5° | 120.0° |
| HAN | CAN | HANA | 106.2° | 109.5° |
| HAO | CAO | HAOA | 110.7° | 109.5° |
| HAP | CAP | HAPA | 111.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAC | 179.3° | 180.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | NAD | 180.0° | 180.0° |
| N1 | C2 | NAC | HNAC | 0.0° | 0.1° |
| N1 | C2 | NAC | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | NAC | 179.3° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | NAD | 179.8° | 180.0° |
| N1 | C6 | C5 | CBB | 179.0° | 180.0° |
| N1 | C6 | NAD | HNAD | 0.0° | 138.8° |
| N1 | C6 | NAD | HNAB | 120.0° | 41.3° |
| C2 | N3 | C4 | C5 | 0.7° | 0.1° |
| C2 | N3 | C4 | NAQ | 180.0° | 180.0° |
| N3 | C2 | NAC | HNAC | 179.3° | 180.0° |
| N3 | C2 | NAC | HNAA | 59.3° | 0.0° |
| NAC | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | NAC | HNAC | HNAA | 120.0° | 179.9° |
| N3 | C4 | C5 | NAQ | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.1° |
| N3 | C4 | C5 | CBB | 178.7° | 180.0° |
| N3 | C4 | NAQ | CAL | 178.6° | 180.0° |
| C4 | C5 | C6 | CBB | 178.9° | 179.9° |
| C4 | C5 | C6 | NAD | 179.8° | 180.0° |
| C4 | C5 | CBB | CAB | 179.9° | 180.0° |
| C5 | C4 | NAQ | CAL | 0.7° | 0.0° |
| C4 | C5 | CBB | CAY | 0.2° | 0.0° |
| NAQ | C4 | C5 | C6 | 179.7° | 180.0° |
| NAQ | C4 | C5 | CBB | 0.6° | 0.0° |
| C4 | NAQ | CAL | CAY | 0.4° | 0.1° |
| C4 | NAQ | CAL | HAL | 179.6° | 180.0° |
| C6 | C5 | CBB | CAB | 1.0° | 0.0° |
| C6 | C5 | CBB | CAY | 179.2° | 180.0° |
| C5 | C6 | NAD | HNAD | 179.8° | 41.2° |
| C5 | C6 | NAD | HNAB | 59.7° | 138.7° |
| CBB | C5 | C6 | NAD | 1.2° | 0.0° |
| C5 | CBB | CAB | CAY | 179.9° | 180.0° |
| C5 | CBB | CAY | CAL | 0.1° | 0.1° |
| C5 | CBB | CAY | CAP | 179.9° | 180.0° |
| C5 | CBB | CAB | HAB | 89.9° | 82.9° |
| C5 | CBB | CAB | HABA | 150.1° | 157.2° |
| C5 | CBB | CAB | HABB | 30.1° | 37.2° |
| C6 | NAD | HNAD | HNAB | 120.0° | 179.9° |
| CAA | OAT | CBC | CAK | 1.0° | 0.0° |
| CAA | OAT | CBC | CAZ | 178.5° | 180.0° |
| OAT | CAA | HAA | HAAA | 120.0° | 119.9° |
| OAT | CAA | HAA | HAAB | 120.0° | 120.0° |
| OAT | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAB | CBB | CAY | CAL | 179.8° | 179.9° |
| CAB | CBB | CAY | CAP | 0.2° | 0.0° |
| CBB | CAB | HAB | HABA | 120.0° | 119.9° |
| CBB | CAB | HAB | HABB | 120.0° | 120.1° |
| CBB | CAB | HABA | HABB | 120.0° | 120.0° |
| CAF | CAE | CAG | HAE | 180.0° | 179.6° |
| CAE | CAF | CAH | HAF | 180.0° | 179.9° |
| CAF | CAE | CAG | CAI | 0.3° | 0.1° |
| CAE | CAF | CAH | CAV | 0.1° | 0.0° |
| CAF | CAE | CAG | HAG | 179.7° | 179.9° |
| CAE | CAF | CAH | HAH | 179.9° | 179.9° |
| CAG | CAE | CAF | CAH | 0.2° | 0.1° |
| CAE | CAG | CAI | HAG | 180.0° | 179.9° |
| CAE | CAG | CAI | CAV | 0.0° | 0.1° |
| CAG | CAE | CAF | HAF | 179.8° | 180.0° |
| CAE | CAG | CAI | HAI | 180.0° | 179.9° |
| CAF | CAH | CAV | HAH | 180.0° | 179.9° |
| CAF | CAH | CAV | CAI | 0.3° | 0.0° |
| CAF | CAH | CAV | CAO | 179.3° | 179.9° |
| CAH | CAF | CAE | HAE | 179.7° | 179.7° |
| CAG | CAI | CAV | CAH | 0.3° | 0.0° |
| CAG | CAI | CAV | HAI | 180.0° | 180.0° |
| CAG | CAI | CAV | CAO | 179.4° | 180.0° |
| CAI | CAG | CAE | HAE | 179.7° | 179.7° |
| CAH | CAV | CAI | CAO | 179.6° | 179.9° |
| CAH | CAV | CAO | CAN | 66.2° | 90.0° |
| CAV | CAH | CAF | HAF | 179.9° | 179.9° |
| CAH | CAV | CAI | HAI | 179.7° | 180.0° |
| CAH | CAV | CAO | HAO | 173.8° | 29.9° |
| CAH | CAV | CAO | HAOA | 53.8° | 150.0° |
| CAI | CAV | CAO | CAN | 113.4° | 90.1° |
| CAV | CAI | CAG | HAG | 180.0° | 180.0° |
| CAI | CAV | CAH | HAH | 179.7° | 180.0° |
| CAI | CAV | CAO | HAO | 6.5° | 150.0° |
| CAI | CAV | CAO | HAOA | 126.5° | 29.9° |
| CAK | CAJ | CAW | HAJ | 180.0° | 179.8° |
| CAJ | CAK | CBC | HAK | 180.0° | 179.9° |
| CAK | CAJ | CAW | CAM | 1.4° | 0.1° |
| CAJ | CAK | CBC | OAT | 179.6° | 180.0° |
| CAK | CAJ | CAW | OAU | 179.8° | 180.0° |
| CAJ | CAK | CBC | CAZ | 0.2° | 0.0° |
| CAW | CAJ | CAK | CBC | 1.3° | 0.0° |
| CAJ | CAW | CAM | OAU | 178.7° | 179.9° |
| CAJ | CAW | CAM | CAZ | 0.4° | 0.1° |
| CAJ | CAW | OAU | CAN | 168.9° | 0.1° |
| CAW | CAJ | CAK | HAK | 178.7° | 180.0° |
| CAJ | CAW | CAM | HAM | 179.6° | 179.9° |
| CAK | CBC | CAZ | CAM | 0.8° | 0.0° |
| CAK | CBC | CAZ | CAP | 178.8° | 180.0° |
| CAK | CBC | OAT | CAZ | 179.5° | 179.9° |
| CBC | CAK | CAJ | HAJ | 178.7° | 179.7° |
| NAQ | CAL | CAY | HAL | 180.0° | 180.0° |
| NAQ | CAL | CAY | CAP | 180.0° | 180.0° |
| NAQ | CAL | CAY | CBB | 0.0° | 0.1° |
| CAL | CAY | CAP | CBB | 180.0° | 179.9° |
| CAL | CAY | CAP | CAZ | 3.6° | 95.0° |
| CAL | CAY | CAP | HAP | 116.5° | 25.0° |
| CAL | CAY | CAP | HAPA | 123.5° | 145.1° |
| CAW | CAM | CAZ | HAM | 180.0° | 180.0° |
| CAM | CAW | OAU | CAN | 12.3° | 180.0° |
| CAW | CAM | CAZ | CAP | 178.7° | 180.0° |
| CAW | CAM | CAZ | CBC | 0.7° | 0.0° |
| CAM | CAW | CAJ | HAJ | 178.7° | 179.7° |
| CAM | CAZ | CAP | CAY | 84.5° | 95.0° |
| CAM | CAZ | CAP | CBC | 178.0° | 180.0° |
| CAM | CAZ | CBC | OAT | 178.7° | 180.0° |
| CAZ | CAM | CAW | OAU | 179.1° | 180.0° |
| CAM | CAZ | CAP | HAP | 35.5° | 145.0° |
| CAM | CAZ | CAP | HAPA | 155.5° | 25.0° |
| CAO | CAN | OAU | HAN | 120.0° | 120.0° |
| CAO | CAN | OAU | HANA | 120.0° | 120.0° |
| CAN | CAO | CAV | HAO | 120.0° | 120.0° |
| CAN | CAO | CAV | HAOA | 120.0° | 120.0° |
| CAO | CAN | OAU | CAW | 165.9° | 180.0° |
| CAO | CAN | HAN | HANA | 123.6° | 120.0° |
| CAN | CAO | HAO | HAOA | 118.5° | 120.0° |
| OAU | CAN | CAO | CAV | 69.6° | 180.0° |
| OAU | CAN | HAN | HANA | 123.6° | 120.0° |
| OAU | CAN | CAO | HAO | 170.4° | 60.0° |
| OAU | CAN | CAO | HAOA | 50.4° | 60.0° |
| CAO | CAV | CAH | HAH | 0.7° | 0.0° |
| CAO | CAV | CAI | HAI | 0.7° | 0.1° |
| CAV | CAO | CAN | HAN | 170.4° | 60.0° |
| CAV | CAO | CAN | HANA | 50.5° | 60.0° |
| CAV | CAO | HAO | HAOA | 118.5° | 120.0° |
| CAY | CAP | CAZ | HAP | 120.0° | 120.0° |
| CAY | CAP | CAZ | HAPA | 120.0° | 120.0° |
| CAY | CAP | CAZ | CBC | 97.5° | 85.1° |
| CAP | CAY | CAL | HAL | 0.0° | 0.0° |
| CAY | CAP | HAP | HAPA | 118.0° | 120.0° |
| CAP | CAZ | CBC | OAT | 0.6° | 0.1° |
| CAZ | CAP | CAY | CBB | 176.4° | 85.0° |
| CAP | CAZ | CAM | HAM | 1.3° | 0.0° |
| CAZ | CAP | HAP | HAPA | 117.9° | 120.0° |
| CBC | OAT | CAA | HAA | 180.0° | 179.9° |
| CBC | OAT | CAA | HAAA | 60.0° | 60.0° |
| CBC | OAT | CAA | HAAB | 60.0° | 60.0° |
| OAT | CBC | CAK | HAK | 0.3° | 0.0° |
| OAU | CAW | CAJ | HAJ | 0.1° | 0.2° |
| OAU | CAW | CAM | HAM | 0.9° | 0.0° |
| CAW | OAU | CAN | HAN | 45.9° | 60.0° |
| CAW | OAU | CAN | HANA | 74.1° | 60.0° |
| CAY | CBB | CAB | HAB | 89.9° | 97.1° |
| CAY | CBB | CAB | HABA | 30.0° | 22.8° |
| CAY | CBB | CAB | HABB | 150.0° | 142.8° |
| CBB | CAY | CAL | HAL | 180.0° | 180.0° |
| CBB | CAY | CAP | HAP | 63.6° | 155.0° |
| CBB | CAY | CAP | HAPA | 56.4° | 35.0° |
| CAZ | CBC | CAK | HAK | 179.8° | 179.9° |
| CBC | CAZ | CAM | HAM | 179.3° | 180.0° |
| CBC | CAZ | CAP | HAP | 142.5° | 34.9° |
| CBC | CAZ | CAP | HAPA | 22.5° | 155.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAE | CAE | CAF | HAF | 0.3° | 0.5° |
| HAE | CAE | CAG | HAG | 0.3° | 0.3° |
| HAF | CAF | CAH | HAH | 0.1° | 0.0° |
| HAG | CAG | CAI | HAI | 0.0° | 0.0° |
| HAJ | CAJ | CAK | HAK | 1.3° | 0.2° |
| HAN | CAN | CAO | HAO | 50.4° | 60.0° |
| HAN | CAN | CAO | HAOA | 69.6° | 180.0° |
| HANA | CAN | CAO | HAO | 69.5° | 180.0° |
| HANA | CAN | CAO | HAOA | 170.5° | 60.0° |
