D2B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | NAD | sing | 1.38Å | 1.33Å | |
| C4 | N3 | sing | 1.33Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| OAP | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| CAS | C5 | sing | 1.47Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| NAE | C6 | sing | 1.38Å | 1.34Å | |
| CAB | OAO | sing | 1.43Å | 1.50Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | CAY | sing | 1.53Å | 1.57Å | |
| 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 | |
| CAQ | CAF | doub | 1.34Å | 1.42Å | |
| CAF | CAS | sing | 1.47Å | 1.42Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAI | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAJ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAU | CAI | sing | 1.38Å | 1.42Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAV | CAJ | sing | 1.40Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAS | CAK | doub | 1.36Å | 1.35Å | Aromatic |
| CAK | OAP | sing | 1.35Å | 1.43Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | CAY | sing | 1.53Å | 1.48Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAL | HALB | sing | 1.09Å | 1.10Å | |
| OAO | CAU | sing | 1.36Å | 1.39Å | |
| CAY | CAQ | sing | 1.51Å | 1.56Å | |
| CAQ | CAV | sing | 1.47Å | 1.40Å | |
| CAU | CAV | doub | 1.40Å | 1.41Å | Aromatic |
| CAY | HAY | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 117.9° | 120.8° |
| N1 | C6 | C5 | 121.0° | 118.5° |
| N1 | C6 | NAE | 114.0° | 120.8° |
| N1 | C2 | N3 | 124.5° | 122.5° |
| N1 | C2 | NAD | 119.1° | 118.7° |
| N3 | C2 | NAD | 116.4° | 118.8° |
| C2 | N3 | C4 | 115.8° | 120.7° |
| C2 | NAD | HNAD | 109.5° | 120.0° |
| C2 | NAD | HNAA | 109.4° | 120.0° |
| N3 | C4 | C5 | 124.4° | 118.5° |
| N3 | C4 | OAP | 122.3° | 133.9° |
| C5 | C4 | OAP | 112.6° | 107.6° |
| C4 | C5 | CAS | 105.0° | 105.7° |
| C4 | C5 | C6 | 115.2° | 119.0° |
| C4 | OAP | CAK | 103.4° | 111.3° |
| CAS | C5 | C6 | 138.9° | 135.2° |
| C5 | CAS | CAF | 124.2° | 127.2° |
| C5 | CAS | CAK | 107.7° | 105.7° |
| C5 | C6 | NAE | 124.7° | 120.8° |
| C6 | NAE | HNAE | 109.5° | 120.0° |
| C6 | NAE | HNAB | 109.5° | 120.0° |
| OAO | CAB | HAB | 109.5° | 109.5° |
| OAO | CAB | HABA | 109.5° | 109.5° |
| OAO | CAB | HABB | 109.4° | 109.5° |
| CAB | OAO | CAU | 120.1° | 117.0° |
| HAB | CAB | HABA | 109.5° | 109.4° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| CAY | CAC | HAC | 109.5° | 109.4° |
| CAY | CAC | HACA | 109.4° | 109.5° |
| CAY | CAC | HACB | 109.5° | 109.5° |
| CAC | CAY | CAL | 116.8° | 109.5° |
| CAC | CAY | CAQ | 115.3° | 109.4° |
| CAC | CAY | HAY | 100.0° | 109.5° |
| HAC | CAC | HACA | 109.5° | 109.4° |
| 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° |
| CAQ | CAF | CAS | 124.9° | 120.0° |
| CAQ | CAF | HAF | 117.5° | 120.0° |
| CAF | CAQ | CAY | 124.3° | 120.0° |
| CAF | CAQ | CAV | 130.2° | 120.0° |
| CAS | CAF | HAF | 117.6° | 120.0° |
| CAF | CAS | CAK | 127.7° | 127.1° |
| CAI | CAG | CAH | 121.0° | 120.3° |
| CAI | CAG | HAG | 119.5° | 119.8° |
| CAG | CAI | CAU | 120.2° | 120.1° |
| CAG | CAI | HAI | 119.9° | 119.9° |
| CAH | CAG | HAG | 119.5° | 119.8° |
| CAG | CAH | CAJ | 119.0° | 120.3° |
| CAG | CAH | HAH | 120.5° | 119.8° |
| CAJ | CAH | HAH | 120.5° | 119.9° |
| CAH | CAJ | CAV | 120.6° | 119.9° |
| CAH | CAJ | HAJ | 119.7° | 120.1° |
| CAU | CAI | HAI | 119.9° | 120.0° |
| CAI | CAU | OAO | 121.5° | 120.1° |
| CAI | CAU | CAV | 118.3° | 119.7° |
| CAV | CAJ | HAJ | 119.7° | 120.1° |
| CAJ | CAV | CAQ | 119.6° | 120.2° |
| CAJ | CAV | CAU | 120.5° | 119.6° |
| CAS | CAK | OAP | 110.5° | 109.7° |
| CAS | CAK | HAK | 124.8° | 125.2° |
| OAP | CAK | HAK | 124.8° | 125.1° |
| CAY | CAL | HAL | 109.5° | 109.5° |
| CAY | CAL | HALA | 109.5° | 109.5° |
| CAY | CAL | HALB | 109.5° | 109.5° |
| CAL | CAY | CAQ | 111.8° | 109.4° |
| CAL | CAY | HAY | 104.5° | 109.5° |
| HAL | CAL | HALA | 109.4° | 109.4° |
| HAL | CAL | HALB | 109.5° | 109.5° |
| HALA | CAL | HALB | 109.5° | 109.5° |
| OAO | CAU | CAV | 120.1° | 120.1° |
| CAY | CAQ | CAV | 105.5° | 120.0° |
| CAQ | CAY | HAY | 106.5° | 109.5° |
| CAQ | CAV | CAU | 119.1° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N3 | 1.0° | 0.0° |
| C6 | N1 | C2 | NAD | 179.2° | 179.9° |
| N1 | C6 | C5 | C4 | 0.7° | 0.0° |
| N1 | C6 | C5 | CAS | 166.1° | 180.0° |
| N1 | C6 | C5 | NAE | 174.6° | 180.0° |
| N1 | C6 | NAE | HNAE | 0.0° | 180.0° |
| N1 | C6 | NAE | HNAB | 120.0° | 0.0° |
| N1 | C2 | N3 | NAD | 179.8° | 179.9° |
| N1 | C2 | N3 | C4 | 7.5° | 0.0° |
| C2 | N1 | C6 | C5 | 5.1° | 0.0° |
| C2 | N1 | C6 | NAE | 179.8° | 180.0° |
| N1 | C2 | NAD | HNAD | 0.0° | 0.0° |
| N1 | C2 | NAD | HNAA | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 12.4° | 0.0° |
| C2 | N3 | C4 | OAP | 178.0° | 179.9° |
| N3 | C2 | NAD | HNAD | 179.8° | 180.0° |
| N3 | C2 | NAD | HNAA | 59.8° | 0.0° |
| NAD | C2 | N3 | C4 | 172.3° | 180.0° |
| C2 | NAD | HNAD | HNAA | 120.0° | 180.0° |
| N3 | C4 | C5 | OAP | 170.5° | 180.0° |
| N3 | C4 | C5 | CAS | 179.7° | 180.0° |
| N3 | C4 | C5 | C6 | 8.6° | 0.0° |
| N3 | C4 | OAP | CAK | 178.9° | 180.0° |
| C4 | C5 | CAS | C6 | 167.7° | 180.0° |
| C4 | C5 | C6 | NAE | 175.3° | 180.0° |
| C4 | C5 | CAS | CAF | 178.6° | 179.9° |
| C4 | C5 | CAS | CAK | 7.2° | 0.0° |
| C5 | C4 | OAP | CAK | 8.2° | 0.1° |
| OAP | C4 | C5 | CAS | 9.8° | 0.0° |
| OAP | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | OAP | CAK | CAS | 3.3° | 0.1° |
| C4 | OAP | CAK | HAK | 176.7° | 180.0° |
| CAS | C5 | C6 | NAE | 8.4° | 0.0° |
| C5 | CAS | CAF | CAQ | 161.5° | 163.1° |
| C5 | CAS | CAF | CAK | 172.9° | 179.9° |
| C5 | CAS | CAF | HAF | 18.5° | 16.9° |
| C5 | CAS | CAK | OAP | 2.5° | 0.1° |
| C5 | CAS | CAK | HAK | 177.5° | 180.0° |
| C5 | C6 | NAE | HNAE | 174.9° | 0.0° |
| C5 | C6 | NAE | HNAB | 65.1° | 180.0° |
| C6 | C5 | CAS | CAF | 11.0° | 0.1° |
| C6 | C5 | CAS | CAK | 174.9° | 180.0° |
| C6 | NAE | HNAE | HNAB | 120.0° | 180.0° |
| OAO | CAB | HAB | HABA | 120.0° | 120.0° |
| OAO | CAB | HAB | HABB | 120.0° | 120.0° |
| OAO | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | OAO | CAU | CAI | 30.3° | 0.0° |
| CAB | OAO | CAU | CAV | 153.7° | 179.5° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | OAO | CAU | 180.0° | 180.0° |
| HABA | CAB | OAO | CAU | 60.0° | 60.0° |
| HABB | CAB | OAO | CAU | 60.0° | 60.0° |
| CAY | CAC | HAC | HACA | 120.0° | 119.9° |
| CAY | CAC | HAC | HACB | 120.0° | 120.0° |
| CAY | CAC | HACA | HACB | 120.0° | 120.0° |
| CAC | CAY | CAQ | CAF | 94.3° | 120.0° |
| CAC | CAY | CAL | CAQ | 135.8° | 119.9° |
| CAC | CAY | CAL | HAY | 109.3° | 120.1° |
| CAC | CAY | CAL | HAL | 180.0° | 60.0° |
| CAC | CAY | CAL | HALA | 60.0° | 179.9° |
| CAC | CAY | CAL | HALB | 60.0° | 60.0° |
| CAC | CAY | CAQ | HAY | 109.9° | 120.0° |
| CAC | CAY | CAQ | CAV | 82.8° | 60.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.1° |
| HAC | CAC | CAY | CAL | 180.0° | 60.0° |
| HAC | CAC | CAY | CAQ | 45.7° | 180.0° |
| HAC | CAC | CAY | HAY | 68.0° | 60.0° |
| HACA | CAC | CAY | CAL | 60.0° | 180.0° |
| HACA | CAC | CAY | CAQ | 165.7° | 60.1° |
| HACA | CAC | CAY | HAY | 52.0° | 59.9° |
| HACB | CAC | CAY | CAL | 60.0° | 60.0° |
| HACB | CAC | CAY | CAQ | 74.3° | 60.0° |
| HACB | CAC | CAY | HAY | 172.0° | 180.0° |
| CAQ | CAF | CAS | HAF | 180.0° | 180.0° |
| CAF | CAQ | CAV | CAJ | 107.5° | 103.9° |
| CAQ | CAF | CAS | CAK | 25.6° | 16.8° |
| CAF | CAQ | CAY | CAL | 42.2° | 120.0° |
| CAF | CAQ | CAY | CAV | 177.1° | 180.0° |
| CAF | CAQ | CAV | CAU | 81.9° | 75.8° |
| CAF | CAQ | CAY | HAY | 155.8° | 0.0° |
| CAF | CAS | CAK | OAP | 176.3° | 180.0° |
| CAF | CAS | CAK | HAK | 3.7° | 0.1° |
| CAS | CAF | CAQ | CAY | 175.1° | 173.6° |
| CAS | CAF | CAQ | CAV | 8.5° | 6.4° |
| HAF | CAF | CAS | CAK | 154.4° | 163.2° |
| HAF | CAF | CAQ | CAY | 4.9° | 6.4° |
| HAF | CAF | CAQ | CAV | 171.5° | 173.6° |
| CAI | CAG | CAH | HAG | 180.0° | 179.8° |
| CAI | CAG | CAH | CAJ | 2.3° | 0.2° |
| CAI | CAG | CAH | HAH | 177.7° | 179.7° |
| CAG | CAI | CAU | HAI | 180.0° | 180.0° |
| CAG | CAI | CAU | OAO | 180.0° | 180.0° |
| CAG | CAI | CAU | CAV | 3.9° | 0.5° |
| CAG | CAH | CAJ | HAH | 180.0° | 179.9° |
| CAH | CAG | CAI | CAU | 0.3° | 0.1° |
| CAH | CAG | CAI | HAI | 179.7° | 180.0° |
| CAG | CAH | CAJ | CAV | 0.1° | 0.1° |
| CAG | CAH | CAJ | HAJ | 179.9° | 180.0° |
| HAG | CAG | CAH | CAJ | 177.7° | 179.9° |
| HAG | CAG | CAH | HAH | 2.3° | 0.0° |
| HAG | CAG | CAI | CAU | 179.6° | 179.7° |
| HAG | CAG | CAI | HAI | 0.3° | 0.3° |
| CAH | CAJ | CAV | HAJ | 180.0° | 179.9° |
| CAH | CAJ | CAV | CAQ | 174.9° | 179.7° |
| CAH | CAJ | CAV | CAU | 4.5° | 0.6° |
| HAH | CAH | CAJ | CAV | 179.9° | 180.0° |
| HAH | CAH | CAJ | HAJ | 0.2° | 0.1° |
| CAI | CAU | CAV | CAJ | 6.3° | 0.8° |
| CAI | CAU | OAO | CAV | 176.0° | 179.5° |
| CAI | CAU | CAV | CAQ | 176.8° | 179.5° |
| HAI | CAI | CAU | OAO | 0.0° | 0.0° |
| HAI | CAI | CAU | CAV | 176.1° | 179.5° |
| CAJ | CAV | CAU | OAO | 177.6° | 179.8° |
| CAJ | CAV | CAQ | CAY | 75.6° | 76.1° |
| CAJ | CAV | CAQ | CAU | 170.6° | 179.7° |
| HAJ | CAJ | CAV | CAQ | 5.0° | 0.2° |
| HAJ | CAJ | CAV | CAU | 175.5° | 179.5° |
| CAS | CAK | OAP | HAK | 180.0° | 179.9° |
| CAY | CAL | HAL | HALA | 120.0° | 120.0° |
| CAY | CAL | HAL | HALB | 120.0° | 120.0° |
| CAY | CAL | HALA | HALB | 120.0° | 120.0° |
| CAL | CAY | CAQ | HAY | 113.6° | 120.0° |
| CAL | CAY | CAQ | CAV | 140.7° | 60.0° |
| HAL | CAL | HALA | HALB | 120.0° | 119.9° |
| HAL | CAL | CAY | CAQ | 44.2° | 60.0° |
| HAL | CAL | CAY | HAY | 70.7° | 179.9° |
| HALA | CAL | CAY | CAQ | 75.8° | 60.0° |
| HALA | CAL | CAY | HAY | 169.4° | 60.0° |
| HALB | CAL | CAY | CAQ | 164.2° | 180.0° |
| HALB | CAL | CAY | HAY | 49.3° | 60.0° |
| OAO | CAU | CAV | CAQ | 7.1° | 0.0° |
| CAY | CAQ | CAV | CAU | 95.0° | 104.1° |
| CAV | CAQ | CAY | HAY | 27.1° | 180.0° |
