D2F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | NAC | sing | 1.38Å | 1.33Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | OAQ | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | CAT | sing | 1.47Å | 1.40Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.35Å | |
| CAA | CAK | sing | 1.53Å | 1.51Å | |
| CAB | OAP | sing | 1.43Å | 1.46Å | |
| CAE | CAR | doub | 1.34Å | 1.40Å | |
| CAE | CAT | sing | 1.47Å | 1.45Å | |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAW | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | OAQ | sing | 1.34Å | 1.42Å | Aromatic |
| CAJ | CAT | doub | 1.36Å | 1.33Å | Aromatic |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAL | CAM | sing | 1.53Å | 1.53Å | |
| CAM | CAR | sing | 1.51Å | 1.55Å | |
| OAP | CAV | sing | 1.36Å | 1.36Å | |
| CAR | CAW | sing | 1.47Å | 1.42Å | |
| CAV | CAW | sing | 1.40Å | 1.41Å | 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 | 1.09Å | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.5° | 120.8° |
| N1 | C2 | N3 | 121.4° | 122.5° |
| N1 | C2 | NAC | 118.0° | 118.8° |
| N1 | C6 | C5 | 120.3° | 118.5° |
| N1 | C6 | NAD | 117.7° | 120.8° |
| N3 | C2 | NAC | 120.5° | 118.7° |
| C2 | N3 | C4 | 120.9° | 120.7° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.4° | 120.0° |
| N3 | C4 | C5 | 119.9° | 118.5° |
| N3 | C4 | OAQ | 132.3° | 134.0° |
| C5 | C4 | OAQ | 107.7° | 107.6° |
| C4 | C5 | C6 | 117.9° | 119.1° |
| C4 | C5 | CAT | 106.9° | 105.7° |
| C4 | OAQ | CAJ | 109.0° | 111.3° |
| C6 | C5 | CAT | 135.2° | 135.3° |
| C5 | C6 | NAD | 122.1° | 120.8° |
| C5 | CAT | CAE | 126.5° | 127.1° |
| C5 | CAT | CAJ | 109.2° | 105.7° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAB | 109.5° | 120.1° |
| CAA | CAK | CAL | 111.8° | 109.4° |
| CAK | CAA | HAA | 109.5° | 109.5° |
| CAK | CAA | HAAA | 109.5° | 109.4° |
| CAK | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAK | HAK | 108.7° | 109.5° |
| CAA | CAK | HAKA | 108.7° | 109.5° |
| CAB | OAP | CAV | 115.7° | 117.0° |
| OAP | CAB | HAB | 109.5° | 109.5° |
| OAP | CAB | HABA | 109.5° | 109.4° |
| OAP | CAB | HABB | 109.4° | 109.5° |
| CAR | CAE | CAT | 124.6° | 120.0° |
| CAE | CAR | CAM | 118.9° | 120.0° |
| CAE | CAR | CAW | 119.9° | 120.0° |
| CAR | CAE | HAE | 117.7° | 120.0° |
| CAE | CAT | CAJ | 124.2° | 127.2° |
| CAT | CAE | HAE | 117.7° | 120.0° |
| CAG | CAF | CAH | 119.4° | 120.4° |
| CAF | CAG | CAI | 121.2° | 120.3° |
| CAG | CAF | HAF | 120.3° | 119.8° |
| CAF | CAG | HAG | 119.4° | 119.8° |
| CAF | CAH | CAV | 119.6° | 120.1° |
| CAH | CAF | HAF | 120.3° | 119.8° |
| CAF | CAH | HAH | 120.2° | 119.9° |
| CAG | CAI | CAW | 120.3° | 119.9° |
| CAI | CAG | HAG | 119.4° | 119.9° |
| CAG | CAI | HAI | 119.8° | 120.1° |
| CAH | CAV | OAP | 119.6° | 120.1° |
| CAH | CAV | CAW | 121.4° | 119.7° |
| CAV | CAH | HAH | 120.2° | 120.0° |
| CAI | CAW | CAR | 122.2° | 120.2° |
| CAI | CAW | CAV | 118.1° | 119.6° |
| CAW | CAI | HAI | 119.9° | 120.0° |
| OAQ | CAJ | CAT | 107.1° | 109.7° |
| OAQ | CAJ | HAJ | 126.4° | 125.2° |
| CAT | CAJ | HAJ | 126.5° | 125.1° |
| CAK | CAL | CAM | 108.9° | 109.5° |
| CAL | CAK | HAK | 108.7° | 109.5° |
| CAL | CAK | HAKA | 108.7° | 109.5° |
| CAK | CAL | HAL | 109.6° | 109.5° |
| CAK | CAL | HALA | 109.6° | 109.5° |
| CAL | CAM | CAR | 111.3° | 109.5° |
| CAM | CAL | HAL | 109.6° | 109.5° |
| CAM | CAL | HALA | 109.7° | 109.4° |
| CAL | CAM | HAM | 108.9° | 109.5° |
| CAL | CAM | HAMA | 108.9° | 109.5° |
| CAM | CAR | CAW | 120.8° | 120.0° |
| CAR | CAM | HAM | 108.9° | 109.4° |
| CAR | CAM | HAMA | 108.9° | 109.5° |
| OAP | CAV | CAW | 119.0° | 120.1° |
| CAR | CAW | CAV | 119.7° | 120.2° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.4° | 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° |
| HAK | CAK | HAKA | 110.2° | 109.5° |
| HAL | CAL | HALA | 109.3° | 109.5° |
| HAM | CAM | HAMA | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAC | 178.2° | 180.0° |
| N1 | C2 | N3 | C4 | 3.2° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| C2 | N1 | C6 | NAD | 178.9° | 180.0° |
| N1 | C2 | NAC | HNAC | 0.0° | 0.0° |
| N1 | C2 | NAC | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 2.1° | 0.0° |
| C6 | N1 | C2 | NAC | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.0° |
| N1 | C6 | C5 | NAD | 178.9° | 179.9° |
| N1 | C6 | C5 | CAT | 179.8° | 179.9° |
| N1 | C6 | NAD | HNAD | 0.0° | 0.1° |
| N1 | C6 | NAD | HNAB | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 2.3° | 0.1° |
| C2 | N3 | C4 | OAQ | 177.7° | 180.0° |
| N3 | C2 | NAC | HNAC | 178.2° | 180.0° |
| N3 | C2 | NAC | HNAA | 58.2° | 0.0° |
| NAC | C2 | N3 | C4 | 178.6° | 180.0° |
| C2 | NAC | HNAC | HNAA | 120.0° | 179.9° |
| N3 | C4 | C5 | OAQ | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | CAT | 179.3° | 180.0° |
| N3 | C4 | OAQ | CAJ | 179.2° | 180.0° |
| C4 | C5 | C6 | CAT | 179.4° | 180.0° |
| C4 | C5 | C6 | NAD | 179.7° | 180.0° |
| C4 | C5 | CAT | CAE | 179.2° | 179.9° |
| C5 | C4 | OAQ | CAJ | 0.8° | 0.0° |
| C4 | C5 | CAT | CAJ | 0.4° | 0.0° |
| OAQ | C4 | C5 | C6 | 179.6° | 180.0° |
| OAQ | C4 | C5 | CAT | 0.8° | 0.0° |
| C4 | OAQ | CAJ | CAT | 0.6° | 0.0° |
| C4 | OAQ | CAJ | HAJ | 179.4° | 179.9° |
| C6 | C5 | CAT | CAE | 0.3° | 0.1° |
| C6 | C5 | CAT | CAJ | 179.9° | 180.0° |
| C5 | C6 | NAD | HNAD | 178.9° | 180.0° |
| C5 | C6 | NAD | HNAB | 58.9° | 0.1° |
| CAT | C5 | C6 | NAD | 0.9° | 0.0° |
| C5 | CAT | CAE | CAR | 91.4° | 160.2° |
| C5 | CAT | CAE | CAJ | 179.5° | 179.9° |
| C5 | CAT | CAJ | OAQ | 0.1° | 0.0° |
| C5 | CAT | CAE | HAE | 88.6° | 19.8° |
| C5 | CAT | CAJ | HAJ | 179.9° | 179.9° |
| C6 | NAD | HNAD | HNAB | 120.0° | 179.9° |
| CAA | CAK | CAL | HAK | 120.0° | 120.0° |
| CAA | CAK | CAL | HAKA | 120.0° | 120.0° |
| CAA | CAK | CAL | CAM | 166.1° | 180.0° |
| CAK | CAA | HAA | HAAA | 120.0° | 119.9° |
| CAK | CAA | HAA | HAAB | 120.0° | 120.1° |
| CAK | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAK | HAK | HAKA | 119.0° | 120.0° |
| CAA | CAK | CAL | HAL | 46.1° | 60.0° |
| CAA | CAK | CAL | HALA | 73.9° | 60.0° |
| CAB | OAP | CAV | CAH | 4.9° | 0.1° |
| CAB | OAP | CAV | CAW | 174.5° | 180.0° |
| OAP | CAB | HAB | HABA | 120.0° | 120.0° |
| OAP | CAB | HAB | HABB | 120.0° | 120.1° |
| OAP | CAB | HABA | HABB | 120.0° | 120.0° |
| CAR | CAE | CAT | HAE | 180.0° | 179.9° |
| CAE | CAR | CAW | CAI | 85.4° | 105.0° |
| CAR | CAE | CAT | CAJ | 89.1° | 19.9° |
| CAE | CAR | CAM | CAL | 117.2° | 99.0° |
| CAE | CAR | CAM | CAW | 172.9° | 179.9° |
| CAE | CAR | CAW | CAV | 96.3° | 74.9° |
| CAE | CAR | CAM | HAM | 2.8° | 21.0° |
| CAE | CAR | CAM | HAMA | 122.8° | 141.0° |
| CAE | CAT | CAJ | OAQ | 179.7° | 179.9° |
| CAT | CAE | CAR | CAM | 2.6° | 6.9° |
| CAT | CAE | CAR | CAW | 175.5° | 173.0° |
| CAE | CAT | CAJ | HAJ | 0.3° | 0.0° |
| CAG | CAF | CAH | HAF | 180.0° | 179.8° |
| CAF | CAG | CAI | HAG | 180.0° | 180.0° |
| CAG | CAF | CAH | CAV | 0.7° | 0.0° |
| CAF | CAG | CAI | CAW | 0.2° | 0.0° |
| CAG | CAF | CAH | HAH | 179.3° | 180.0° |
| CAF | CAG | CAI | HAI | 179.8° | 180.0° |
| CAH | CAF | CAG | CAI | 0.8° | 0.0° |
| CAF | CAH | CAV | HAH | 180.0° | 179.9° |
| CAF | CAH | CAV | OAP | 179.4° | 180.0° |
| CAF | CAH | CAV | CAW | 0.1° | 0.0° |
| CAH | CAF | CAG | HAG | 179.2° | 180.0° |
| CAG | CAI | CAW | HAI | 180.0° | 180.0° |
| CAG | CAI | CAW | CAR | 178.7° | 179.9° |
| CAG | CAI | CAW | CAV | 0.4° | 0.0° |
| CAI | CAG | CAF | HAF | 179.2° | 179.8° |
| CAH | CAV | CAW | CAI | 0.5° | 0.0° |
| CAH | CAV | OAP | CAW | 179.4° | 180.0° |
| CAH | CAV | CAW | CAR | 178.8° | 180.0° |
| CAV | CAH | CAF | HAF | 179.3° | 179.7° |
| CAI | CAW | CAR | CAM | 101.8° | 75.1° |
| CAI | CAW | CAV | OAP | 178.8° | 180.0° |
| CAI | CAW | CAR | CAV | 178.3° | 179.9° |
| CAW | CAI | CAG | HAG | 179.8° | 180.0° |
| OAQ | CAJ | CAT | HAJ | 180.0° | 179.9° |
| CAJ | CAT | CAE | HAE | 90.9° | 160.2° |
| CAK | CAL | CAM | HAL | 120.0° | 120.0° |
| CAK | CAL | CAM | HALA | 120.0° | 120.0° |
| CAK | CAL | CAM | CAR | 58.4° | 175.8° |
| CAL | CAK | CAA | HAA | 180.0° | 60.0° |
| CAL | CAK | CAA | HAAA | 60.0° | 180.0° |
| CAL | CAK | CAA | HAAB | 60.0° | 60.1° |
| CAL | CAK | HAK | HAKA | 119.1° | 120.0° |
| CAK | CAL | HAL | HALA | 120.2° | 120.0° |
| CAK | CAL | CAM | HAM | 61.6° | 55.8° |
| CAK | CAL | CAM | HAMA | 178.4° | 64.2° |
| CAL | CAM | CAR | HAM | 120.0° | 120.0° |
| CAL | CAM | CAR | HAMA | 120.0° | 120.1° |
| CAL | CAM | CAR | CAW | 69.9° | 81.0° |
| CAM | CAL | CAK | HAK | 73.9° | 60.0° |
| CAM | CAL | CAK | HAKA | 46.1° | 60.0° |
| CAM | CAL | HAL | HALA | 120.3° | 120.0° |
| CAL | CAM | HAM | HAMA | 119.3° | 120.1° |
| CAM | CAR | CAW | CAV | 76.5° | 105.0° |
| CAM | CAR | CAE | HAE | 177.4° | 173.0° |
| CAR | CAM | CAL | HAL | 178.4° | 64.2° |
| CAR | CAM | CAL | HALA | 61.6° | 55.8° |
| CAR | CAM | HAM | HAMA | 119.3° | 120.0° |
| OAP | CAV | CAW | CAR | 0.5° | 0.0° |
| CAV | OAP | CAB | HAB | 180.0° | 180.0° |
| CAV | OAP | CAB | HABA | 60.0° | 60.0° |
| CAV | OAP | CAB | HABB | 60.0° | 59.9° |
| OAP | CAV | CAH | HAH | 0.6° | 0.0° |
| CAW | CAR | CAE | HAE | 4.5° | 7.1° |
| CAR | CAW | CAI | HAI | 1.3° | 0.1° |
| CAW | CAR | CAM | HAM | 170.0° | 159.1° |
| CAW | CAR | CAM | HAMA | 50.1° | 39.1° |
| CAW | CAV | CAH | HAH | 179.9° | 180.0° |
| CAV | CAW | CAI | HAI | 179.6° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAK | HAK | 60.0° | 180.0° |
| HAA | CAA | CAK | HAKA | 60.0° | 60.0° |
| HAAA | CAA | CAK | HAK | 60.0° | 60.0° |
| HAAA | CAA | CAK | HAKA | 180.0° | 60.0° |
| HAAB | CAA | CAK | HAK | 180.0° | 59.9° |
| HAAB | CAA | CAK | HAKA | 60.0° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAF | CAF | CAG | HAG | 0.8° | 0.3° |
| HAF | CAF | CAH | HAH | 0.7° | 0.2° |
| HAG | CAG | CAI | HAI | 0.2° | 0.0° |
| HAK | CAK | CAL | HAL | 166.1° | 180.0° |
| HAK | CAK | CAL | HALA | 46.1° | 60.0° |
| HAKA | CAK | CAL | HAL | 73.9° | 60.0° |
| HAKA | CAK | CAL | HALA | 166.1° | 180.0° |
| HAL | CAL | CAM | HAM | 58.4° | 175.8° |
| HAL | CAL | CAM | HAMA | 61.6° | 55.8° |
| HALA | CAL | CAM | HAM | 178.4° | 64.2° |
| HALA | CAL | CAM | HAMA | 58.4° | 175.8° |
