DXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| NAG | C4 | sing | 1.38Å | 1.32Å | |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | CAH | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | NAJ | sing | 1.36Å | 1.34Å | Aromatic |
| NAG | HNAG | sing | 0.97Å | 1.00Å | |
| NAG | HNAA | sing | 0.97Å | 1.00Å | |
| CAO | CAH | sing | 1.51Å | 1.53Å | |
| CAH | NAI | doub | 1.30Å | 1.33Å | Aromatic |
| NAJ | NAI | sing | 1.40Å | 1.24Å | Aromatic |
| NAJ | CAK | sing | 1.46Å | 1.51Å | |
| CAM | CAK | sing | 1.53Å | 1.53Å | |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAK | CAN | sing | 1.53Å | 1.53Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAL | HALB | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAM | HAMB | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAN | HANB | sing | 1.09Å | 1.10Å | |
| CAP | CAO | sing | 1.51Å | 1.54Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAU | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAR | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAS | CAR | sing | 1.38Å | 1.40Å | Aromatic |
| CAR | BRAV | sing | 1.89Å | 1.89Å | |
| CAT | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| CAT | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAU | HAU | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.6° | 120.7° |
| N1 | C2 | N3 | 121.6° | 122.7° |
| N1 | C2 | H2 | 119.2° | 118.7° |
| N1 | C6 | C5 | 119.3° | 118.8° |
| N1 | C6 | NAJ | 134.7° | 134.7° |
| N3 | C2 | H2 | 119.2° | 118.6° |
| C2 | N3 | C4 | 120.5° | 121.2° |
| N3 | C4 | NAG | 120.4° | 120.8° |
| N3 | C4 | C5 | 119.1° | 118.4° |
| NAG | C4 | C5 | 120.5° | 120.8° |
| C4 | NAG | HNAG | 109.5° | 120.0° |
| C4 | NAG | HNAA | 109.5° | 120.0° |
| C4 | C5 | C6 | 119.0° | 118.3° |
| C4 | C5 | CAH | 135.6° | 134.7° |
| C6 | C5 | CAH | 105.4° | 107.0° |
| C5 | C6 | NAJ | 105.9° | 106.5° |
| C5 | CAH | CAO | 127.5° | 125.7° |
| C5 | CAH | NAI | 106.4° | 108.4° |
| C6 | NAJ | NAI | 111.3° | 108.3° |
| C6 | NAJ | CAK | 123.8° | 125.8° |
| HNAG | NAG | HNAA | 109.4° | 120.0° |
| CAO | CAH | NAI | 125.8° | 125.8° |
| CAH | CAO | CAP | 113.5° | 109.5° |
| CAH | CAO | HAO | 108.2° | 109.5° |
| CAH | CAO | HAOA | 108.2° | 109.5° |
| CAH | NAI | NAJ | 110.5° | 109.7° |
| NAI | NAJ | CAK | 123.1° | 125.9° |
| NAJ | CAK | CAM | 112.1° | 109.5° |
| NAJ | CAK | CAL | 106.1° | 109.5° |
| NAJ | CAK | CAN | 110.2° | 109.5° |
| CAM | CAK | CAL | 108.9° | 109.5° |
| CAM | CAK | CAN | 110.3° | 109.4° |
| CAK | CAM | HAM | 109.5° | 109.5° |
| CAK | CAM | HAMA | 109.5° | 109.5° |
| CAK | CAM | HAMB | 109.5° | 109.5° |
| CAL | CAK | CAN | 109.0° | 109.4° |
| CAK | CAL | HAL | 109.5° | 109.5° |
| CAK | CAL | HALA | 109.5° | 109.5° |
| CAK | CAL | HALB | 109.5° | 109.5° |
| CAK | CAN | HAN | 109.5° | 109.5° |
| CAK | CAN | HANA | 109.5° | 109.5° |
| CAK | CAN | HANB | 109.5° | 109.4° |
| HAL | CAL | HALA | 109.5° | 109.4° |
| HAL | CAL | HALB | 109.4° | 109.5° |
| HALA | CAL | HALB | 109.5° | 109.5° |
| HAM | CAM | HAMA | 109.5° | 109.5° |
| HAM | CAM | HAMB | 109.5° | 109.5° |
| HAMA | CAM | HAMB | 109.5° | 109.4° |
| HAN | CAN | HANA | 109.4° | 109.5° |
| HAN | CAN | HANB | 109.4° | 109.5° |
| HANA | CAN | HANB | 109.5° | 109.5° |
| CAP | CAO | HAO | 108.1° | 109.4° |
| CAP | CAO | HAOA | 108.1° | 109.5° |
| CAO | CAP | CAU | 122.4° | 120.0° |
| CAO | CAP | CAQ | 118.0° | 120.0° |
| HAO | CAO | HAOA | 110.7° | 109.5° |
| CAU | CAP | CAQ | 119.6° | 120.0° |
| CAP | CAU | CAT | 120.3° | 120.0° |
| CAP | CAU | HAU | 119.8° | 119.9° |
| CAP | CAQ | CAR | 120.1° | 120.0° |
| CAP | CAQ | HAQ | 119.9° | 120.0° |
| CAR | CAQ | HAQ | 119.9° | 120.0° |
| CAQ | CAR | CAS | 120.4° | 119.9° |
| CAQ | CAR | BRAV | 118.9° | 120.0° |
| CAS | CAR | BRAV | 120.7° | 120.0° |
| CAR | CAS | CAT | 119.6° | 120.0° |
| CAR | CAS | HAS | 120.2° | 120.0° |
| CAT | CAS | HAS | 120.2° | 119.9° |
| CAS | CAT | CAU | 119.9° | 120.0° |
| CAS | CAT | HAT | 120.0° | 120.0° |
| CAU | CAT | HAT | 120.0° | 120.0° |
| CAT | CAU | HAU | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | NAJ | 175.3° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| N1 | C6 | C5 | NAJ | 176.4° | 180.0° |
| N1 | C6 | C5 | CAH | 178.5° | 180.0° |
| N1 | C6 | NAJ | NAI | 178.0° | 180.0° |
| N1 | C6 | NAJ | CAK | 12.8° | 0.1° |
| C2 | N3 | C4 | NAG | 177.8° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| H2 | C2 | N3 | C4 | 179.5° | 179.9° |
| N3 | C4 | NAG | C5 | 177.7° | 180.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.0° |
| N3 | C4 | C5 | CAH | 178.2° | 179.9° |
| N3 | C4 | NAG | HNAG | 0.0° | 5.5° |
| N3 | C4 | NAG | HNAA | 120.0° | 174.5° |
| NAG | C4 | C5 | C6 | 177.3° | 180.0° |
| NAG | C4 | C5 | CAH | 4.0° | 0.1° |
| C4 | NAG | HNAG | HNAA | 120.0° | 180.0° |
| C4 | C5 | C6 | CAH | 179.1° | 180.0° |
| C4 | C5 | C6 | NAJ | 177.0° | 180.0° |
| C5 | C4 | NAG | HNAG | 177.7° | 174.5° |
| C5 | C4 | NAG | HNAA | 62.3° | 5.5° |
| C4 | C5 | CAH | CAO | 4.9° | 0.1° |
| C4 | C5 | CAH | NAI | 178.7° | 180.0° |
| C6 | C5 | CAH | CAO | 176.3° | 180.0° |
| C6 | C5 | CAH | NAI | 2.5° | 0.0° |
| C5 | C6 | NAJ | NAI | 6.4° | 0.1° |
| C5 | C6 | NAJ | CAK | 171.6° | 180.0° |
| CAH | C5 | C6 | NAJ | 2.1° | 0.1° |
| C5 | CAH | CAO | NAI | 172.6° | 180.0° |
| C5 | CAH | NAI | NAJ | 6.6° | 0.0° |
| C5 | CAH | CAO | CAP | 80.9° | 95.7° |
| C5 | CAH | CAO | HAO | 159.1° | 144.3° |
| C5 | CAH | CAO | HAOA | 39.1° | 24.3° |
| C6 | NAJ | NAI | CAH | 8.3° | 0.1° |
| C6 | NAJ | NAI | CAK | 165.4° | 179.9° |
| C6 | NAJ | CAK | CAM | 49.7° | 180.0° |
| C6 | NAJ | CAK | CAL | 69.1° | 60.0° |
| C6 | NAJ | CAK | CAN | 173.0° | 60.0° |
| CAO | CAH | NAI | NAJ | 179.5° | 179.9° |
| CAH | CAO | CAP | HAO | 120.0° | 120.0° |
| CAH | CAO | CAP | HAOA | 120.0° | 120.1° |
| CAH | CAO | HAO | HAOA | 118.4° | 120.1° |
| CAH | CAO | CAP | CAU | 31.7° | 90.3° |
| CAH | CAO | CAP | CAQ | 150.5° | 90.0° |
| CAH | NAI | NAJ | CAK | 173.7° | 180.0° |
| NAI | CAH | CAO | CAP | 106.4° | 84.3° |
| NAI | CAH | CAO | HAO | 13.6° | 35.7° |
| NAI | CAH | CAO | HAOA | 133.6° | 155.7° |
| NAI | NAJ | CAK | CAM | 146.7° | 0.1° |
| NAI | NAJ | CAK | CAL | 94.5° | 120.1° |
| NAI | NAJ | CAK | CAN | 23.4° | 119.9° |
| NAJ | CAK | CAM | CAL | 117.1° | 120.0° |
| NAJ | CAK | CAM | CAN | 123.2° | 120.1° |
| NAJ | CAK | CAL | CAN | 118.7° | 120.1° |
| NAJ | CAK | CAL | HAL | 180.0° | 60.0° |
| NAJ | CAK | CAL | HALA | 60.0° | 180.0° |
| NAJ | CAK | CAL | HALB | 60.0° | 60.0° |
| NAJ | CAK | CAM | HAM | 180.0° | 60.0° |
| NAJ | CAK | CAM | HAMA | 60.0° | 180.0° |
| NAJ | CAK | CAM | HAMB | 60.0° | 60.0° |
| NAJ | CAK | CAN | HAN | 180.0° | 60.0° |
| NAJ | CAK | CAN | HANA | 60.0° | 180.0° |
| NAJ | CAK | CAN | HANB | 60.0° | 60.0° |
| CAM | CAK | CAL | CAN | 120.5° | 119.9° |
| CAM | CAK | CAL | HAL | 59.1° | 60.0° |
| CAM | CAK | CAL | HALA | 60.9° | 60.0° |
| CAM | CAK | CAL | HALB | 179.1° | 180.0° |
| CAK | CAM | HAM | HAMA | 120.0° | 120.0° |
| CAK | CAM | HAM | HAMB | 120.0° | 120.0° |
| CAK | CAM | HAMA | HAMB | 120.0° | 120.0° |
| CAM | CAK | CAN | HAN | 55.6° | 180.0° |
| CAM | CAK | CAN | HANA | 175.6° | 60.0° |
| CAM | CAK | CAN | HANB | 64.3° | 60.1° |
| CAK | CAL | HAL | HALA | 120.0° | 120.0° |
| CAK | CAL | HAL | HALB | 120.0° | 120.0° |
| CAK | CAL | HALA | HALB | 120.0° | 120.0° |
| CAL | CAK | CAM | HAM | 62.8° | 180.0° |
| CAL | CAK | CAM | HAMA | 177.1° | 60.0° |
| CAL | CAK | CAM | HAMB | 57.2° | 60.0° |
| CAL | CAK | CAN | HAN | 63.9° | 60.0° |
| CAL | CAK | CAN | HANA | 56.1° | 60.0° |
| CAL | CAK | CAN | HANB | 176.1° | 180.0° |
| CAN | CAK | CAL | HAL | 61.4° | 180.0° |
| CAN | CAK | CAL | HALA | 178.6° | 60.0° |
| CAN | CAK | CAL | HALB | 58.6° | 60.0° |
| CAN | CAK | CAM | HAM | 56.8° | 60.0° |
| CAN | CAK | CAM | HAMA | 63.2° | 60.0° |
| CAN | CAK | CAM | HAMB | 176.8° | 180.0° |
| CAK | CAN | HAN | HANA | 120.0° | 120.0° |
| CAK | CAN | HAN | HANB | 120.0° | 120.0° |
| CAK | CAN | HANA | HANB | 120.0° | 120.0° |
| HAL | CAL | HALA | HALB | 120.0° | 120.0° |
| HAM | CAM | HAMA | HAMB | 120.0° | 120.0° |
| HAN | CAN | HANA | HANB | 119.9° | 120.0° |
| CAP | CAO | HAO | HAOA | 118.3° | 120.0° |
| CAO | CAP | CAU | CAQ | 177.7° | 179.8° |
| CAO | CAP | CAQ | CAR | 179.1° | 180.0° |
| CAO | CAP | CAQ | HAQ | 0.9° | 0.0° |
| CAO | CAP | CAU | CAT | 178.8° | 179.7° |
| CAO | CAP | CAU | HAU | 1.2° | 0.2° |
| HAO | CAO | CAP | CAU | 151.7° | 149.7° |
| HAO | CAO | CAP | CAQ | 30.5° | 30.0° |
| HAOA | CAO | CAP | CAU | 88.3° | 29.8° |
| HAOA | CAO | CAP | CAQ | 89.5° | 150.0° |
| CAU | CAP | CAQ | CAR | 1.3° | 0.2° |
| CAU | CAP | CAQ | HAQ | 178.7° | 179.8° |
| CAP | CAU | CAT | CAS | 1.0° | 0.5° |
| CAP | CAU | CAT | HAU | 180.0° | 179.5° |
| CAP | CAU | CAT | HAT | 179.1° | 179.8° |
| CAP | CAQ | CAR | HAQ | 180.0° | 180.0° |
| CAP | CAQ | CAR | CAS | 1.3° | 0.0° |
| CAP | CAQ | CAR | BRAV | 178.9° | 180.0° |
| CAQ | CAP | CAU | CAT | 1.1° | 0.5° |
| CAQ | CAP | CAU | HAU | 178.9° | 180.0° |
| CAQ | CAR | CAS | BRAV | 179.7° | 180.0° |
| CAQ | CAR | CAS | CAT | 1.2° | 0.0° |
| CAQ | CAR | CAS | HAS | 178.8° | 180.0° |
| HAQ | CAQ | CAR | CAS | 178.7° | 179.9° |
| HAQ | CAQ | CAR | BRAV | 1.1° | 0.0° |
| CAR | CAS | CAT | HAS | 180.0° | 180.0° |
| CAR | CAS | CAT | CAU | 1.0° | 0.3° |
| CAR | CAS | CAT | HAT | 179.0° | 180.0° |
| BRAV | CAR | CAS | CAT | 179.1° | 180.0° |
| BRAV | CAR | CAS | HAS | 0.9° | 0.0° |
| CAS | CAT | CAU | HAT | 180.0° | 179.7° |
| CAS | CAT | CAU | HAU | 179.1° | 180.0° |
| HAS | CAS | CAT | CAU | 179.0° | 179.7° |
| HAS | CAS | CAT | HAT | 1.0° | 0.0° |
| HAT | CAT | CAU | HAU | 0.9° | 0.3° |
