D2H
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 | 1.32Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | NAD | sing | 1.38Å | 1.31Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | OAP | sing | 1.34Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | CAS | sing | 1.47Å | 1.40Å | Aromatic |
| C6 | NAE | sing | 1.38Å | 1.33Å | |
| CAA | CAL | sing | 1.53Å | 1.50Å | |
| CAB | OAO | sing | 1.43Å | 1.47Å | |
| CAC | CAY | sing | 1.53Å | 1.53Å | |
| CAF | CAQ | doub | 1.34Å | 1.41Å | |
| CAF | CAS | sing | 1.47Å | 1.43Å | |
| CAG | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAV | doub | 1.40Å | 1.41Å | Aromatic |
| CAK | OAP | sing | 1.34Å | 1.39Å | Aromatic |
| CAK | CAS | doub | 1.36Å | 1.35Å | Aromatic |
| CAL | CAY | sing | 1.53Å | 1.52Å | |
| OAO | CAU | sing | 1.36Å | 1.38Å | |
| CAQ | CAV | sing | 1.47Å | 1.43Å | |
| CAQ | CAY | sing | 1.51Å | 1.58Å | |
| CAU | CAV | sing | 1.40Å | 1.43Å | 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 | |
| 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 | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.9° | 120.8° |
| N1 | C2 | N3 | 122.0° | 122.5° |
| N1 | C2 | NAD | 117.0° | 118.8° |
| N1 | C6 | C5 | 118.6° | 118.4° |
| N1 | C6 | NAE | 117.1° | 120.8° |
| N3 | C2 | NAD | 121.1° | 118.7° |
| C2 | N3 | C4 | 119.9° | 120.7° |
| C2 | NAD | HNAD | 109.5° | 120.0° |
| C2 | NAD | HNAA | 109.5° | 120.0° |
| N3 | C4 | C5 | 118.8° | 118.5° |
| N3 | C4 | OAP | 132.9° | 134.0° |
| C5 | C4 | OAP | 108.3° | 107.5° |
| C4 | C5 | C6 | 119.8° | 119.1° |
| C4 | C5 | CAS | 106.6° | 105.7° |
| C4 | OAP | CAK | 106.8° | 111.4° |
| C6 | C5 | CAS | 133.6° | 135.2° |
| C5 | C6 | NAE | 124.3° | 120.8° |
| C5 | CAS | CAF | 124.3° | 127.1° |
| C5 | CAS | CAK | 108.6° | 105.7° |
| C6 | NAE | HNAE | 109.5° | 120.0° |
| C6 | NAE | HNAB | 109.5° | 120.0° |
| CAA | CAL | CAY | 110.7° | 109.5° |
| CAL | CAA | HAA | 109.5° | 109.5° |
| CAL | CAA | HAAA | 109.5° | 109.5° |
| CAL | CAA | HAAB | 109.4° | 109.4° |
| CAA | CAL | HAL | 109.1° | 109.5° |
| CAA | CAL | HALA | 109.1° | 109.5° |
| CAB | OAO | CAU | 122.1° | 117.0° |
| OAO | CAB | HAB | 109.5° | 109.5° |
| OAO | CAB | HABA | 109.5° | 109.5° |
| OAO | CAB | HABB | 109.5° | 109.5° |
| CAC | CAY | CAL | 104.8° | 109.5° |
| CAC | CAY | CAQ | 119.6° | 109.5° |
| CAY | CAC | HAC | 109.5° | 109.5° |
| CAY | CAC | HACA | 109.5° | 109.4° |
| CAY | CAC | HACB | 109.4° | 109.5° |
| CAC | CAY | HAY | 105.1° | 109.5° |
| CAQ | CAF | CAS | 132.2° | 120.0° |
| CAF | CAQ | CAV | 113.5° | 120.0° |
| CAF | CAQ | CAY | 120.6° | 120.0° |
| CAQ | CAF | HAF | 113.9° | 120.0° |
| CAF | CAS | CAK | 126.8° | 127.1° |
| CAS | CAF | HAF | 113.9° | 120.0° |
| CAH | CAG | CAI | 120.1° | 120.4° |
| CAG | CAH | CAJ | 120.3° | 120.3° |
| CAH | CAG | HAG | 119.9° | 119.8° |
| CAG | CAH | HAH | 119.9° | 119.9° |
| CAG | CAI | CAU | 120.1° | 120.1° |
| CAI | CAG | HAG | 120.0° | 119.8° |
| CAG | CAI | HAI | 120.0° | 120.0° |
| CAH | CAJ | CAV | 120.9° | 119.9° |
| CAJ | CAH | HAH | 119.8° | 119.8° |
| CAH | CAJ | HAJ | 119.6° | 120.1° |
| CAI | CAU | OAO | 119.2° | 120.2° |
| CAI | CAU | CAV | 120.4° | 119.7° |
| CAU | CAI | HAI | 120.0° | 119.9° |
| CAJ | CAV | CAQ | 118.5° | 120.2° |
| CAJ | CAV | CAU | 118.2° | 119.6° |
| CAV | CAJ | HAJ | 119.6° | 120.0° |
| OAP | CAK | CAS | 109.7° | 109.7° |
| OAP | CAK | HAK | 125.2° | 125.2° |
| CAS | CAK | HAK | 125.1° | 125.1° |
| CAL | CAY | CAQ | 106.8° | 109.4° |
| CAY | CAL | HAL | 109.1° | 109.4° |
| CAY | CAL | HALA | 109.1° | 109.4° |
| CAL | CAY | HAY | 118.3° | 109.4° |
| OAO | CAU | CAV | 120.3° | 120.1° |
| CAV | CAQ | CAY | 125.3° | 120.0° |
| CAQ | CAV | CAU | 123.2° | 120.2° |
| CAQ | CAY | HAY | 103.0° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.4° |
| HAB | CAB | HABB | 109.4° | 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 | 109.5° | 120.1° |
| HAL | CAL | HALA | 109.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAD | 179.4° | 180.0° |
| N1 | C2 | N3 | C4 | 1.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | NAE | 179.5° | 180.0° |
| N1 | C2 | NAD | HNAD | 0.0° | 0.1° |
| N1 | C2 | NAD | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 1.1° | 0.0° |
| C6 | N1 | C2 | NAD | 179.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| N1 | C6 | C5 | NAE | 179.3° | 180.0° |
| N1 | C6 | C5 | CAS | 177.7° | 179.9° |
| N1 | C6 | NAE | HNAE | 0.0° | 0.0° |
| N1 | C6 | NAE | HNAB | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.7° | 0.1° |
| C2 | N3 | C4 | OAP | 179.9° | 180.0° |
| N3 | C2 | NAD | HNAD | 179.4° | 179.9° |
| N3 | C2 | NAD | HNAA | 60.5° | 0.0° |
| NAD | C2 | N3 | C4 | 179.2° | 180.0° |
| C2 | NAD | HNAD | HNAA | 120.0° | 179.9° |
| N3 | C4 | C5 | OAP | 179.5° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| N3 | C4 | C5 | CAS | 178.1° | 180.0° |
| N3 | C4 | OAP | CAK | 179.3° | 180.0° |
| C4 | C5 | C6 | CAS | 177.3° | 179.9° |
| C4 | C5 | C6 | NAE | 178.8° | 180.0° |
| C4 | C5 | CAS | CAF | 177.2° | 180.0° |
| C5 | C4 | OAP | CAK | 0.1° | 0.0° |
| C4 | C5 | CAS | CAK | 2.3° | 0.0° |
| OAP | C4 | C5 | C6 | 179.4° | 180.0° |
| OAP | C4 | C5 | CAS | 1.4° | 0.0° |
| C4 | OAP | CAK | CAS | 1.3° | 0.0° |
| C4 | OAP | CAK | HAK | 178.7° | 180.0° |
| C6 | C5 | CAS | CAF | 5.3° | 0.1° |
| C6 | C5 | CAS | CAK | 179.8° | 180.0° |
| C5 | C6 | NAE | HNAE | 179.3° | 180.0° |
| C5 | C6 | NAE | HNAB | 59.3° | 0.1° |
| CAS | C5 | C6 | NAE | 1.6° | 0.1° |
| C5 | CAS | CAF | CAQ | 111.1° | 139.7° |
| C5 | CAS | CAF | CAK | 173.9° | 179.9° |
| C5 | CAS | CAK | OAP | 2.2° | 0.0° |
| C5 | CAS | CAF | HAF | 68.9° | 40.4° |
| C5 | CAS | CAK | HAK | 177.8° | 179.9° |
| C6 | NAE | HNAE | HNAB | 120.0° | 179.9° |
| CAA | CAL | CAY | CAC | 103.7° | 175.0° |
| CAA | CAL | CAY | HAL | 120.0° | 120.1° |
| CAA | CAL | CAY | HALA | 120.0° | 120.0° |
| CAA | CAL | CAY | CAQ | 128.4° | 65.0° |
| CAL | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAL | CAA | HAA | HAAB | 120.0° | 119.9° |
| CAL | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAL | HAL | HALA | 119.5° | 120.1° |
| CAA | CAL | CAY | HAY | 12.9° | 55.0° |
| CAB | OAO | CAU | CAI | 4.4° | 0.1° |
| CAB | OAO | CAU | CAV | 177.5° | 180.0° |
| OAO | CAB | HAB | HABA | 120.0° | 120.0° |
| OAO | CAB | HAB | HABB | 120.0° | 120.1° |
| OAO | CAB | HABA | HABB | 120.0° | 120.0° |
| CAC | CAY | CAQ | CAF | 146.0° | 116.6° |
| CAC | CAY | CAL | CAQ | 127.9° | 120.0° |
| CAC | CAY | CAL | HAY | 116.7° | 120.0° |
| CAC | CAY | CAQ | CAV | 43.7° | 63.4° |
| CAC | CAY | CAQ | HAY | 116.1° | 120.1° |
| 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 | CAL | HAL | 16.2° | 54.9° |
| CAC | CAY | CAL | HALA | 136.3° | 65.0° |
| CAQ | CAF | CAS | HAF | 180.0° | 179.9° |
| CAF | CAQ | CAV | CAJ | 85.5° | 105.0° |
| CAQ | CAF | CAS | CAK | 74.9° | 40.2° |
| CAF | CAQ | CAY | CAL | 95.4° | 123.4° |
| CAF | CAQ | CAV | CAY | 170.9° | 180.0° |
| CAF | CAQ | CAV | CAU | 91.5° | 75.0° |
| CAF | CAQ | CAY | HAY | 30.0° | 3.4° |
| CAF | CAS | CAK | OAP | 177.0° | 180.0° |
| CAS | CAF | CAQ | CAV | 178.9° | 172.4° |
| CAS | CAF | CAQ | CAY | 7.6° | 7.7° |
| CAF | CAS | CAK | HAK | 3.0° | 0.0° |
| CAH | CAG | CAI | HAG | 180.0° | 179.7° |
| CAG | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAH | CAG | CAI | CAU | 0.7° | 0.0° |
| CAG | CAH | CAJ | CAV | 0.5° | 0.0° |
| CAH | CAG | CAI | HAI | 179.3° | 179.9° |
| CAG | CAH | CAJ | HAJ | 179.5° | 179.9° |
| CAI | CAG | CAH | CAJ | 0.1° | 0.0° |
| CAG | CAI | CAU | HAI | 180.0° | 180.0° |
| CAG | CAI | CAU | OAO | 179.8° | 180.0° |
| CAG | CAI | CAU | CAV | 1.6° | 0.0° |
| CAI | CAG | CAH | HAH | 179.9° | 180.0° |
| CAH | CAJ | CAV | HAJ | 180.0° | 179.9° |
| CAH | CAJ | CAV | CAQ | 178.5° | 180.0° |
| CAH | CAJ | CAV | CAU | 1.4° | 0.0° |
| CAJ | CAH | CAG | HAG | 179.9° | 179.7° |
| CAI | CAU | CAV | CAJ | 2.0° | 0.0° |
| CAI | CAU | OAO | CAV | 178.2° | 180.0° |
| CAI | CAU | CAV | CAQ | 178.9° | 180.0° |
| CAU | CAI | CAG | HAG | 179.3° | 179.7° |
| CAJ | CAV | CAU | OAO | 179.9° | 180.0° |
| CAJ | CAV | CAQ | CAU | 176.9° | 180.0° |
| CAJ | CAV | CAQ | CAY | 85.4° | 75.0° |
| CAV | CAJ | CAH | HAH | 179.5° | 180.0° |
| OAP | CAK | CAS | HAK | 180.0° | 180.0° |
| CAK | CAS | CAF | HAF | 105.1° | 139.7° |
| CAL | CAY | CAQ | CAV | 74.9° | 56.6° |
| CAL | CAY | CAQ | HAY | 125.3° | 120.0° |
| CAY | CAL | CAA | HAA | 180.0° | 60.0° |
| CAY | CAL | CAA | HAAA | 60.0° | 60.0° |
| CAY | CAL | CAA | HAAB | 60.0° | 180.0° |
| CAL | CAY | CAC | HAC | 180.0° | 60.0° |
| CAL | CAY | CAC | HACA | 60.0° | 180.0° |
| CAL | CAY | CAC | HACB | 60.0° | 60.0° |
| CAY | CAL | HAL | HALA | 119.5° | 119.9° |
| OAO | CAU | CAV | CAQ | 2.9° | 0.0° |
| CAU | OAO | CAB | HAB | 180.0° | 59.9° |
| CAU | OAO | CAB | HABA | 60.0° | 60.0° |
| CAU | OAO | CAB | HABB | 60.0° | 180.0° |
| OAO | CAU | CAI | HAI | 0.2° | 0.1° |
| CAV | CAQ | CAF | HAF | 1.1° | 7.6° |
| CAQ | CAV | CAJ | HAJ | 1.5° | 0.1° |
| CAV | CAQ | CAY | HAY | 159.8° | 176.6° |
| CAY | CAQ | CAV | CAU | 97.7° | 105.0° |
| CAQ | CAY | CAC | HAC | 60.4° | 60.0° |
| CAQ | CAY | CAC | HACA | 179.6° | 60.0° |
| CAQ | CAY | CAC | HACB | 59.6° | 180.0° |
| CAY | CAQ | CAF | HAF | 172.4° | 172.4° |
| CAQ | CAY | CAL | HAL | 111.6° | 174.9° |
| CAQ | CAY | CAL | HALA | 8.4° | 55.0° |
| CAV | CAU | CAI | HAI | 178.4° | 180.0° |
| CAU | CAV | CAJ | HAJ | 178.6° | 179.9° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAL | HAL | 60.0° | 60.0° |
| HAA | CAA | CAL | HALA | 60.0° | 180.0° |
| HAAA | CAA | CAL | HAL | 60.0° | 180.0° |
| HAAA | CAA | CAL | HALA | 180.0° | 60.0° |
| HAAB | CAA | CAL | HAL | 180.0° | 59.9° |
| HAAB | CAA | CAL | HALA | 60.0° | 60.1° |
| HAB | CAB | HABA | HABB | 119.9° | 120.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
| HAC | CAC | CAY | HAY | 54.5° | 179.9° |
| HACA | CAC | CAY | HAY | 65.4° | 60.1° |
| HACB | CAC | CAY | HAY | 174.5° | 59.9° |
| HAG | CAG | CAH | HAH | 0.1° | 0.3° |
| HAG | CAG | CAI | HAI | 0.7° | 0.3° |
| HAH | CAH | CAJ | HAJ | 0.5° | 0.0° |
| HAL | CAL | CAY | HAY | 132.9° | 65.0° |
| HALA | CAL | CAY | HAY | 107.1° | 175.0° |
