9DR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | NAC | sing | 1.38Å | 1.33Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| CAN | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.33Å | |
| CAA | CAN | sing | 1.53Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| OAS | CAB | sing | 1.43Å | 1.44Å | |
| 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 | |
| CAO | CAE | sing | 1.47Å | 1.47Å | |
| CAE | CAF | trip | 1.17Å | 1.23Å | |
| CAG | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | NAP | sing | 1.32Å | 1.33Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| NAP | CAH | doub | 1.32Å | 1.33Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAX | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAX | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAW | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAY | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | CAW | sing | 1.39Å | 1.38Å | Aromatic |
| CAM | CAY | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAU | CAO | sing | 1.51Å | 1.53Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| OAS | CAW | sing | 1.36Å | 1.37Å | |
| CAX | CAY | sing | 1.48Å | 1.39Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.6° | 120.8° |
| N1 | C2 | N3 | 120.7° | 122.0° |
| N1 | C2 | NAC | 120.3° | 119.0° |
| N1 | C6 | C5 | 119.2° | 118.8° |
| N1 | C6 | NAD | 119.5° | 120.5° |
| N3 | C2 | NAC | 119.1° | 119.0° |
| C2 | N3 | C4 | 121.5° | 121.1° |
| C2 | NAC | HNAC | 109.5° | 120.0° |
| C2 | NAC | HNAA | 109.5° | 120.0° |
| N3 | C4 | CAN | 117.3° | 120.5° |
| N3 | C4 | C5 | 119.0° | 119.1° |
| CAN | C4 | C5 | 123.7° | 120.4° |
| C4 | CAN | CAA | 108.9° | 109.5° |
| C4 | CAN | HAN | 109.6° | 109.5° |
| C4 | CAN | HANA | 109.7° | 109.4° |
| C4 | C5 | CAF | 118.2° | 120.9° |
| C4 | C5 | C6 | 119.0° | 118.2° |
| CAF | C5 | C6 | 122.7° | 120.8° |
| C5 | CAF | CAE | 178.3° | 179.9° |
| C5 | C6 | NAD | 121.3° | 120.6° |
| C6 | NAD | HNAD | 109.5° | 120.0° |
| C6 | NAD | HNAB | 109.5° | 120.0° |
| CAN | CAA | HAA | 109.5° | 109.5° |
| CAN | CAA | HAAA | 109.5° | 109.5° |
| CAN | CAA | HAAB | 109.5° | 109.4° |
| CAA | CAN | HAN | 109.7° | 109.5° |
| CAA | CAN | HANA | 109.7° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.6° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAS | CAB | HAB | 109.5° | 109.5° |
| OAS | CAB | HABA | 109.5° | 109.5° |
| OAS | CAB | HABB | 109.5° | 109.5° |
| CAB | OAS | CAW | 114.4° | 116.9° |
| HAB | CAB | HABA | 109.4° | 109.4° |
| HAB | CAB | HABB | 109.4° | 109.4° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HNAC | NAC | HNAA | 109.5° | 120.0° |
| HNAD | NAD | HNAB | 109.5° | 120.0° |
| CAO | CAE | CAF | 179.1° | 180.0° |
| CAE | CAO | CAU | 115.3° | 109.5° |
| CAE | CAO | HAO | 107.6° | 109.5° |
| CAE | CAO | HAOA | 107.6° | 109.4° |
| CAI | CAG | NAP | 120.5° | 120.9° |
| CAI | CAG | HAG | 119.8° | 119.5° |
| CAG | CAI | CAX | 118.6° | 119.0° |
| CAG | CAI | HAI | 120.7° | 120.5° |
| NAP | CAG | HAG | 119.7° | 119.5° |
| CAG | NAP | CAH | 122.4° | 122.0° |
| NAP | CAH | CAJ | 120.2° | 120.9° |
| NAP | CAH | HAH | 119.9° | 119.5° |
| CAJ | CAH | HAH | 119.9° | 119.6° |
| CAH | CAJ | CAX | 119.2° | 119.0° |
| CAH | CAJ | HAJ | 120.4° | 120.5° |
| CAX | CAI | HAI | 120.7° | 120.5° |
| CAI | CAX | CAJ | 119.1° | 118.2° |
| CAI | CAX | CAY | 120.6° | 120.9° |
| CAX | CAJ | HAJ | 120.4° | 120.5° |
| CAJ | CAX | CAY | 120.3° | 120.9° |
| CAW | CAK | CAU | 120.4° | 120.2° |
| CAW | CAK | HAK | 119.8° | 120.0° |
| CAK | CAW | CAM | 119.3° | 120.0° |
| CAK | CAW | OAS | 123.4° | 120.0° |
| CAU | CAK | HAK | 119.8° | 119.9° |
| CAK | CAU | CAL | 120.0° | 120.2° |
| CAK | CAU | CAO | 119.2° | 119.9° |
| CAY | CAL | CAU | 119.5° | 120.0° |
| CAY | CAL | HAL | 120.2° | 120.0° |
| CAL | CAY | CAM | 120.1° | 119.8° |
| CAL | CAY | CAX | 121.3° | 120.1° |
| CAU | CAL | HAL | 120.2° | 120.0° |
| CAL | CAU | CAO | 120.8° | 119.9° |
| CAW | CAM | CAY | 120.7° | 119.8° |
| CAW | CAM | HAM | 119.7° | 120.1° |
| CAM | CAW | OAS | 117.3° | 120.0° |
| CAY | CAM | HAM | 119.7° | 120.1° |
| CAM | CAY | CAX | 118.5° | 120.1° |
| HAN | CAN | HANA | 109.3° | 109.5° |
| CAU | CAO | HAO | 107.6° | 109.5° |
| CAU | CAO | HAOA | 107.6° | 109.5° |
| HAO | CAO | HAOA | 111.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAC | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.8° | 0.1° |
| C2 | N1 | C6 | NAD | 179.4° | 180.0° |
| N1 | C2 | NAC | HNAC | 0.0° | 0.1° |
| N1 | C2 | NAC | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.6° | 0.1° |
| C6 | N1 | C2 | NAC | 179.3° | 180.0° |
| N1 | C6 | C5 | C4 | 0.7° | 0.1° |
| N1 | C6 | C5 | CAF | 179.9° | 180.0° |
| N1 | C6 | C5 | NAD | 179.8° | 179.9° |
| N1 | C6 | NAD | HNAD | 0.0° | 179.9° |
| N1 | C6 | NAD | HNAB | 120.0° | 0.0° |
| C2 | N3 | C4 | CAN | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.1° |
| N3 | C2 | NAC | HNAC | 179.9° | 180.0° |
| N3 | C2 | NAC | HNAA | 60.1° | 0.1° |
| NAC | C2 | N3 | C4 | 179.5° | 180.0° |
| C2 | NAC | HNAC | HNAA | 120.0° | 179.9° |
| N3 | C4 | CAN | C5 | 179.7° | 180.0° |
| N3 | C4 | C5 | CAF | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.1° |
| N3 | C4 | CAN | CAA | 86.0° | 90.0° |
| N3 | C4 | CAN | HAN | 154.1° | 150.0° |
| N3 | C4 | CAN | HANA | 34.0° | 30.0° |
| CAN | C4 | C5 | CAF | 0.4° | 0.1° |
| CAN | C4 | C5 | C6 | 179.8° | 179.9° |
| C4 | CAN | CAA | HAN | 120.0° | 120.0° |
| C4 | CAN | CAA | HANA | 120.0° | 120.0° |
| C4 | CAN | CAA | HAA | 180.0° | 59.9° |
| C4 | CAN | CAA | HAAA | 60.0° | 179.9° |
| C4 | CAN | CAA | HAAB | 60.0° | 60.0° |
| C4 | CAN | HAN | HANA | 120.2° | 120.0° |
| C4 | C5 | CAF | C6 | 179.4° | 179.8° |
| C4 | C5 | C6 | NAD | 179.5° | 180.0° |
| C5 | C4 | CAN | CAA | 93.8° | 90.0° |
| C4 | C5 | CAF | CAE | 0.2° | 44.8° |
| C5 | C4 | CAN | HAN | 26.2° | 30.0° |
| C5 | C4 | CAN | HANA | 146.2° | 150.0° |
| CAF | C5 | C6 | NAD | 0.0° | 0.2° |
| C5 | CAF | CAE | CAO | 161.0° | 171.5° |
| C5 | C6 | NAD | HNAD | 179.8° | 0.1° |
| C5 | C6 | NAD | HNAB | 60.2° | 179.9° |
| C6 | C5 | CAF | CAE | 179.2° | 135.4° |
| C6 | NAD | HNAD | HNAB | 120.0° | 180.0° |
| CAN | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAN | CAA | HAA | HAAB | 120.0° | 119.9° |
| CAN | CAA | HAAA | HAAB | 120.0° | 119.9° |
| CAA | CAN | HAN | HANA | 120.3° | 120.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAN | HAN | 60.0° | 60.0° |
| HAA | CAA | CAN | HANA | 60.0° | 179.9° |
| HAAA | CAA | CAN | HAN | 180.0° | 60.1° |
| HAAA | CAA | CAN | HANA | 60.0° | 59.9° |
| HAAB | CAA | CAN | HAN | 60.0° | 180.0° |
| HAAB | CAA | CAN | HANA | 180.0° | 60.0° |
| OAS | CAB | HAB | HABA | 120.0° | 120.0° |
| OAS | CAB | HAB | HABB | 120.0° | 120.0° |
| OAS | CAB | HABA | HABB | 120.0° | 120.1° |
| CAB | OAS | CAW | CAK | 6.4° | 0.0° |
| CAB | OAS | CAW | CAM | 173.7° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 119.9° |
| HAB | CAB | OAS | CAW | 180.0° | 180.0° |
| HABA | CAB | OAS | CAW | 60.0° | 60.0° |
| HABB | CAB | OAS | CAW | 60.0° | 60.0° |
| CAE | CAO | CAU | CAK | 143.9° | 90.0° |
| CAE | CAO | CAU | CAL | 37.5° | 90.0° |
| CAE | CAO | CAU | HAO | 120.0° | 120.1° |
| CAE | CAO | CAU | HAOA | 120.0° | 120.0° |
| CAE | CAO | HAO | HAOA | 117.6° | 119.9° |
| CAF | CAE | CAO | CAU | 159.4° | 36.2° |
| CAF | CAE | CAO | HAO | 39.5° | 83.9° |
| CAF | CAE | CAO | HAOA | 80.6° | 156.2° |
| CAI | CAG | NAP | HAG | 180.0° | 179.6° |
| CAI | CAG | NAP | CAH | 0.2° | 0.0° |
| CAG | CAI | CAX | HAI | 180.0° | 180.0° |
| CAG | CAI | CAX | CAJ | 0.7° | 0.0° |
| CAG | CAI | CAX | CAY | 179.0° | 179.9° |
| CAG | NAP | CAH | CAJ | 0.0° | 0.0° |
| CAG | NAP | CAH | HAH | 180.0° | 179.9° |
| NAP | CAG | CAI | CAX | 0.1° | 0.0° |
| NAP | CAG | CAI | HAI | 179.9° | 180.0° |
| HAG | CAG | NAP | CAH | 179.8° | 179.7° |
| HAG | CAG | CAI | CAX | 179.9° | 179.7° |
| HAG | CAG | CAI | HAI | 0.1° | 0.4° |
| NAP | CAH | CAJ | HAH | 180.0° | 179.9° |
| NAP | CAH | CAJ | CAX | 0.6° | 0.0° |
| NAP | CAH | CAJ | HAJ | 179.4° | 180.0° |
| CAH | CAJ | CAX | CAI | 0.9° | 0.0° |
| CAH | CAJ | CAX | HAJ | 180.0° | 179.9° |
| CAH | CAJ | CAX | CAY | 179.2° | 180.0° |
| HAH | CAH | CAJ | CAX | 179.4° | 180.0° |
| HAH | CAH | CAJ | HAJ | 0.6° | 0.1° |
| CAI | CAX | CAJ | CAY | 178.3° | 179.9° |
| CAI | CAX | CAJ | HAJ | 179.1° | 180.0° |
| CAI | CAX | CAY | CAL | 152.5° | 179.1° |
| CAI | CAX | CAY | CAM | 28.9° | 0.1° |
| HAI | CAI | CAX | CAJ | 179.4° | 180.0° |
| HAI | CAI | CAX | CAY | 1.0° | 0.0° |
| CAJ | CAX | CAY | CAL | 29.2° | 0.9° |
| CAJ | CAX | CAY | CAM | 149.4° | 180.0° |
| HAJ | CAJ | CAX | CAY | 0.8° | 0.1° |
| CAW | CAK | CAU | HAK | 180.0° | 179.7° |
| CAW | CAK | CAU | CAL | 0.7° | 0.3° |
| CAK | CAW | CAM | OAS | 180.0° | 179.9° |
| CAK | CAW | CAM | CAY | 0.5° | 0.6° |
| CAK | CAW | CAM | HAM | 179.5° | 180.0° |
| CAW | CAK | CAU | CAO | 179.3° | 179.7° |
| CAK | CAU | CAL | CAY | 0.9° | 0.0° |
| CAK | CAU | CAL | CAO | 178.6° | 179.9° |
| CAK | CAU | CAL | HAL | 179.1° | 180.0° |
| CAU | CAK | CAW | CAM | 0.5° | 0.0° |
| CAK | CAU | CAO | HAO | 96.1° | 30.0° |
| CAK | CAU | CAO | HAOA | 23.9° | 150.0° |
| CAU | CAK | CAW | OAS | 179.5° | 180.0° |
| HAK | CAK | CAU | CAL | 179.3° | 180.0° |
| HAK | CAK | CAW | CAM | 179.4° | 179.7° |
| HAK | CAK | CAU | CAO | 0.6° | 0.0° |
| HAK | CAK | CAW | OAS | 0.5° | 0.3° |
| CAY | CAL | CAU | HAL | 180.0° | 180.0° |
| CAL | CAY | CAM | CAW | 0.7° | 0.9° |
| CAL | CAY | CAM | CAX | 178.6° | 179.1° |
| CAL | CAY | CAM | HAM | 179.3° | 179.7° |
| CAY | CAL | CAU | CAO | 179.5° | 180.0° |
| CAU | CAL | CAY | CAM | 0.9° | 0.5° |
| CAL | CAU | CAO | HAO | 82.5° | 149.9° |
| CAL | CAU | CAO | HAOA | 157.5° | 30.0° |
| CAU | CAL | CAY | CAX | 179.5° | 179.6° |
| HAL | CAL | CAY | CAM | 179.1° | 179.4° |
| HAL | CAL | CAU | CAO | 0.5° | 0.0° |
| HAL | CAL | CAY | CAX | 0.6° | 0.3° |
| CAW | CAM | CAY | HAM | 180.0° | 179.4° |
| CAW | CAM | CAY | CAX | 179.3° | 180.0° |
| CAY | CAM | CAW | OAS | 179.5° | 179.4° |
| HAM | CAM | CAW | OAS | 0.5° | 0.0° |
| HAM | CAM | CAY | CAX | 0.7° | 0.6° |
| CAU | CAO | HAO | HAOA | 117.6° | 120.0° |
