D2D
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 | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | NAC | sing | 1.38Å | 1.39Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | OAP | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | CAS | sing | 1.47Å | 1.41Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.39Å | |
| CAA | CAK | sing | 1.53Å | 1.56Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | OAO | sing | 1.43Å | 1.35Å | |
| 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 | CAQ | doub | 1.34Å | 1.37Å | |
| CAE | CAS | sing | 1.47Å | 1.43Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAU | doub | 1.38Å | 1.43Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAV | doub | 1.40Å | 1.44Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | OAP | sing | 1.35Å | 1.35Å | Aromatic |
| CAJ | CAS | doub | 1.36Å | 1.41Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | CAL | sing | 1.53Å | 1.57Å | |
| CAK | C19 | sing | 1.53Å | 1.56Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAL | CAQ | sing | 1.51Å | 1.49Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| OAO | CAU | sing | 1.36Å | 1.28Å | |
| CAQ | CAV | sing | 1.47Å | 1.47Å | |
| CAU | CAV | sing | 1.40Å | 1.45Å | Aromatic |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.4° | 120.8° |
| N1 | C2 | N3 | 119.9° | 122.5° |
| N1 | C2 | NAC | 120.8° | 118.7° |
| N1 | C6 | C5 | 119.3° | 118.4° |
| N1 | C6 | NAD | 115.9° | 120.8° |
| N3 | C2 | NAC | 119.3° | 118.8° |
| C2 | N3 | C4 | 119.2° | 120.7° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.4° | 119.9° |
| N3 | C4 | C5 | 123.5° | 118.5° |
| N3 | C4 | OAP | 126.3° | 133.9° |
| C5 | C4 | OAP | 110.2° | 107.6° |
| C4 | C5 | C6 | 115.8° | 119.1° |
| C4 | C5 | CAS | 108.6° | 105.7° |
| C4 | OAP | CAJ | 105.9° | 111.3° |
| C6 | C5 | CAS | 135.6° | 135.2° |
| C5 | C6 | NAD | 124.8° | 120.8° |
| C5 | CAS | CAE | 125.6° | 127.1° |
| C5 | CAS | CAJ | 101.5° | 105.7° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAB | 109.4° | 119.9° |
| CAK | CAA | HAA | 109.5° | 109.5° |
| CAK | CAA | HAAA | 109.5° | 109.5° |
| CAK | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAK | CAL | 111.0° | 109.5° |
| CAA | CAK | C19 | 110.0° | 109.5° |
| CAA | CAK | HAK | 110.3° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| OAO | CAB | HAB | 109.5° | 109.5° |
| OAO | CAB | HABA | 109.5° | 109.5° |
| OAO | CAB | HABB | 109.5° | 109.4° |
| CAB | OAO | CAU | 133.4° | 117.0° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HNAC | NAC | HNAA | 109.5° | 120.1° |
| HNAD | NAD | HNAB | 109.4° | 120.0° |
| CAQ | CAE | CAS | 135.4° | 120.0° |
| CAQ | CAE | HAE | 112.3° | 120.0° |
| CAE | CAQ | CAL | 117.2° | 120.0° |
| CAE | CAQ | CAV | 124.1° | 120.0° |
| CAS | CAE | HAE | 112.2° | 120.0° |
| CAE | CAS | CAJ | 133.0° | 127.2° |
| CAG | CAF | CAH | 119.0° | 120.4° |
| CAG | CAF | HAF | 120.5° | 119.8° |
| CAF | CAG | CAI | 119.5° | 120.3° |
| CAF | CAG | HAG | 120.3° | 119.9° |
| CAH | CAF | HAF | 120.5° | 119.8° |
| CAF | CAH | CAU | 121.8° | 120.0° |
| CAF | CAH | HAH | 119.1° | 120.0° |
| CAI | CAG | HAG | 120.3° | 119.9° |
| CAG | CAI | CAV | 125.0° | 119.9° |
| CAG | CAI | HAI | 117.5° | 120.1° |
| CAU | CAH | HAH | 119.1° | 119.9° |
| CAH | CAU | OAO | 117.5° | 120.1° |
| CAH | CAU | CAV | 120.9° | 119.7° |
| CAV | CAI | HAI | 117.5° | 120.0° |
| CAI | CAV | CAQ | 119.7° | 120.2° |
| CAI | CAV | CAU | 113.1° | 119.6° |
| OAP | CAJ | CAS | 113.8° | 109.8° |
| OAP | CAJ | HAJ | 123.1° | 125.2° |
| CAS | CAJ | HAJ | 123.1° | 125.1° |
| CAL | CAK | C19 | 115.4° | 109.5° |
| CAL | CAK | HAK | 104.3° | 109.5° |
| CAK | CAL | CAQ | 116.1° | 109.5° |
| CAK | CAL | HAL | 107.3° | 109.5° |
| CAK | CAL | HALA | 107.3° | 109.5° |
| C19 | CAK | HAK | 105.4° | 109.5° |
| CAK | C19 | H20 | 109.5° | 109.5° |
| CAK | C19 | H21 | 109.5° | 109.5° |
| CAK | C19 | H22 | 109.5° | 109.5° |
| CAQ | CAL | HAL | 107.3° | 109.5° |
| CAQ | CAL | HALA | 107.3° | 109.5° |
| CAL | CAQ | CAV | 118.7° | 120.0° |
| HAL | CAL | HALA | 111.5° | 109.4° |
| OAO | CAU | CAV | 121.5° | 120.1° |
| CAQ | CAV | CAU | 127.1° | 120.2° |
| H20 | C19 | H21 | 109.4° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAC | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | NAD | 179.6° | 180.0° |
| N1 | C2 | NAC | HNAC | 0.0° | 0.0° |
| N1 | C2 | NAC | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.1° |
| C6 | N1 | C2 | NAC | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| N1 | C6 | C5 | NAD | 179.8° | 180.0° |
| N1 | C6 | C5 | CAS | 179.3° | 180.0° |
| N1 | C6 | NAD | HNAD | 0.0° | 0.1° |
| N1 | C6 | NAD | HNAB | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| C2 | N3 | C4 | OAP | 179.0° | 180.0° |
| N3 | C2 | NAC | HNAC | 179.8° | 180.0° |
| N3 | C2 | NAC | HNAA | 59.8° | 0.0° |
| NAC | C2 | N3 | C4 | 179.7° | 180.0° |
| C2 | NAC | HNAC | HNAA | 120.0° | 180.0° |
| N3 | C4 | C5 | OAP | 179.4° | 180.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.0° |
| N3 | C4 | C5 | CAS | 179.7° | 180.0° |
| N3 | C4 | OAP | CAJ | 179.3° | 180.0° |
| C4 | C5 | C6 | CAS | 179.0° | 180.0° |
| C4 | C5 | C6 | NAD | 179.4° | 180.0° |
| C4 | C5 | CAS | CAE | 179.9° | 180.0° |
| C5 | C4 | OAP | CAJ | 0.1° | 0.0° |
| C4 | C5 | CAS | CAJ | 0.5° | 0.0° |
| OAP | C4 | C5 | C6 | 178.9° | 180.0° |
| OAP | C4 | C5 | CAS | 0.3° | 0.0° |
| C4 | OAP | CAJ | CAS | 0.5° | 0.0° |
| C4 | OAP | CAJ | HAJ | 179.5° | 180.0° |
| C5 | C6 | NAD | HNAD | 179.8° | 179.9° |
| C5 | C6 | NAD | HNAB | 60.2° | 0.0° |
| C6 | C5 | CAS | CAE | 0.9° | 0.0° |
| C6 | C5 | CAS | CAJ | 178.5° | 180.0° |
| CAS | C5 | C6 | NAD | 0.5° | 0.0° |
| C5 | CAS | CAE | CAQ | 165.4° | 156.2° |
| C5 | CAS | CAE | CAJ | 179.2° | 180.0° |
| C5 | CAS | CAE | HAE | 14.6° | 23.8° |
| C5 | CAS | CAJ | OAP | 0.6° | 0.0° |
| C5 | CAS | CAJ | HAJ | 179.3° | 180.0° |
| C6 | NAD | HNAD | HNAB | 120.0° | 180.0° |
| CAK | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAK | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAK | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAK | CAL | C19 | 126.1° | 120.0° |
| CAA | CAK | CAL | HAK | 118.8° | 120.0° |
| CAA | CAK | C19 | HAK | 118.9° | 120.0° |
| CAA | CAK | CAL | CAQ | 172.6° | 171.8° |
| CAA | CAK | CAL | HAL | 52.5° | 51.7° |
| CAA | CAK | CAL | HALA | 67.4° | 68.2° |
| CAA | CAK | C19 | H20 | 180.0° | 60.1° |
| CAA | CAK | C19 | H21 | 60.0° | 60.0° |
| CAA | CAK | C19 | H22 | 60.0° | 179.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAK | CAL | 180.0° | 60.0° |
| HAA | CAA | CAK | C19 | 50.9° | 180.0° |
| HAA | CAA | CAK | HAK | 64.9° | 60.0° |
| HAAA | CAA | CAK | CAL | 60.0° | 179.9° |
| HAAA | CAA | CAK | C19 | 171.0° | 59.9° |
| HAAA | CAA | CAK | HAK | 55.1° | 60.0° |
| HAAB | CAA | CAK | CAL | 60.0° | 60.0° |
| HAAB | CAA | CAK | C19 | 69.1° | 60.0° |
| HAAB | CAA | CAK | HAK | 175.1° | 180.0° |
| OAO | CAB | HAB | HABA | 120.0° | 120.0° |
| OAO | CAB | HAB | HABB | 120.0° | 120.0° |
| OAO | CAB | HABA | HABB | 120.0° | 119.9° |
| CAB | OAO | CAU | CAH | 1.7° | 0.0° |
| CAB | OAO | CAU | CAV | 176.5° | 179.9° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | OAO | CAU | 180.0° | 60.0° |
| HABA | CAB | OAO | CAU | 60.0° | 180.0° |
| HABB | CAB | OAO | CAU | 60.0° | 60.0° |
| CAQ | CAE | CAS | HAE | 180.0° | 179.9° |
| CAE | CAQ | CAV | CAI | 177.9° | 104.9° |
| CAQ | CAE | CAS | CAJ | 13.8° | 23.8° |
| CAE | CAQ | CAL | CAK | 95.8° | 97.0° |
| CAE | CAQ | CAL | CAV | 179.2° | 180.0° |
| CAE | CAQ | CAL | HAL | 24.2° | 23.1° |
| CAE | CAQ | CAL | HALA | 144.2° | 143.0° |
| CAE | CAQ | CAV | CAU | 3.1° | 75.0° |
| CAE | CAS | CAJ | OAP | 180.0° | 180.0° |
| CAE | CAS | CAJ | HAJ | 0.0° | 0.0° |
| CAS | CAE | CAQ | CAL | 7.6° | 4.0° |
| CAS | CAE | CAQ | CAV | 173.2° | 176.1° |
| HAE | CAE | CAS | CAJ | 166.2° | 156.2° |
| HAE | CAE | CAQ | CAL | 172.4° | 176.1° |
| HAE | CAE | CAQ | CAV | 6.8° | 3.9° |
| CAG | CAF | CAH | HAF | 180.0° | 179.7° |
| CAF | CAG | CAI | HAG | 180.0° | 179.9° |
| CAG | CAF | CAH | CAU | 1.6° | 0.0° |
| CAG | CAF | CAH | HAH | 178.4° | 180.0° |
| CAF | CAG | CAI | CAV | 2.1° | 0.0° |
| CAF | CAG | CAI | HAI | 177.9° | 179.9° |
| CAH | CAF | CAG | CAI | 2.8° | 0.0° |
| CAH | CAF | CAG | HAG | 177.2° | 179.9° |
| CAF | CAH | CAU | HAH | 180.0° | 180.0° |
| CAF | CAH | CAU | OAO | 173.7° | 180.0° |
| CAF | CAH | CAU | CAV | 4.5° | 0.0° |
| HAF | CAF | CAG | CAI | 177.2° | 179.7° |
| HAF | CAF | CAG | HAG | 2.8° | 0.4° |
| HAF | CAF | CAH | CAU | 178.4° | 179.7° |
| HAF | CAF | CAH | HAH | 1.6° | 0.3° |
| CAG | CAI | CAV | HAI | 180.0° | 179.9° |
| CAG | CAI | CAV | CAQ | 173.3° | 180.0° |
| CAG | CAI | CAV | CAU | 7.6° | 0.1° |
| HAG | CAG | CAI | CAV | 177.9° | 179.9° |
| HAG | CAG | CAI | HAI | 2.1° | 0.0° |
| CAH | CAU | CAV | CAI | 8.5° | 0.1° |
| CAH | CAU | OAO | CAV | 178.2° | 179.9° |
| CAH | CAU | CAV | CAQ | 172.4° | 180.0° |
| HAH | CAH | CAU | OAO | 6.3° | 0.0° |
| HAH | CAH | CAU | CAV | 175.5° | 180.0° |
| CAI | CAV | CAQ | CAL | 1.2° | 75.1° |
| CAI | CAV | CAU | OAO | 169.7° | 180.0° |
| CAI | CAV | CAQ | CAU | 179.0° | 179.9° |
| HAI | CAI | CAV | CAQ | 6.7° | 0.1° |
| HAI | CAI | CAV | CAU | 172.4° | 180.0° |
| OAP | CAJ | CAS | HAJ | 180.0° | 179.9° |
| CAL | CAK | C19 | HAK | 114.5° | 120.0° |
| CAK | CAL | CAQ | HAL | 120.0° | 120.0° |
| CAK | CAL | CAQ | HALA | 120.0° | 120.0° |
| CAK | CAL | HAL | HALA | 117.3° | 120.0° |
| CAK | CAL | CAQ | CAV | 85.0° | 83.0° |
| CAL | CAK | C19 | H20 | 53.4° | 60.0° |
| CAL | CAK | C19 | H21 | 173.4° | 179.9° |
| CAL | CAK | C19 | H22 | 66.6° | 60.0° |
| C19 | CAK | CAL | CAQ | 46.4° | 68.2° |
| C19 | CAK | CAL | HAL | 73.6° | 171.8° |
| C19 | CAK | CAL | HALA | 166.5° | 51.9° |
| CAK | C19 | H20 | H21 | 120.0° | 120.0° |
| CAK | C19 | H20 | H22 | 120.0° | 120.0° |
| CAK | C19 | H21 | H22 | 120.0° | 120.0° |
| HAK | CAK | CAL | CAQ | 68.6° | 51.8° |
| HAK | CAK | CAL | HAL | 171.4° | 68.3° |
| HAK | CAK | CAL | HALA | 51.4° | 171.8° |
| HAK | CAK | C19 | H20 | 61.0° | 179.9° |
| HAK | CAK | C19 | H21 | 58.9° | 60.0° |
| HAK | CAK | C19 | H22 | 178.9° | 60.0° |
| CAQ | CAL | HAL | HALA | 117.3° | 120.0° |
| CAL | CAQ | CAV | CAU | 177.8° | 105.1° |
| HAL | CAL | CAQ | CAV | 155.0° | 156.9° |
| HALA | CAL | CAQ | CAV | 35.1° | 37.0° |
| OAO | CAU | CAV | CAQ | 9.4° | 0.1° |
| H20 | C19 | H21 | H22 | 120.0° | 120.0° |
