06U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.40Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.40Å | Aromatic |
| NAH | C2 | sing | 1.38Å | 1.33Å | |
| N3 | C4 | doub | 1.32Å | 1.41Å | Aromatic |
| CAI | C4 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | CAK | sing | 1.43Å | 1.43Å | |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | NAJ | sing | 1.38Å | 1.33Å | |
| CAY | CAA | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | CAU | sing | 1.40Å | 1.39Å | Aromatic |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| NAH | HNAH | sing | 0.97Å | 1.00Å | |
| NAH | HNAA | sing | 0.97Å | 1.00Å | |
| CAZ | CAI | sing | 1.53Å | 1.52Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| NAJ | HNAJ | sing | 0.97Å | 1.00Å | |
| NAJ | HNAB | sing | 0.97Å | 1.00Å | |
| CAK | CAL | trip | 1.17Å | 1.22Å | |
| CAL | CAM | sing | 1.47Å | 1.47Å | |
| CAO | CAM | sing | 1.51Å | 1.53Å | |
| CAM | CAN | sing | 1.53Å | 1.53Å | |
| CAM | HAM | 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 | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAP | sing | 1.39Å | 1.40Å | Aromatic |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| OBA | CAQ | sing | 1.36Å | 1.37Å | |
| CAR | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CAS | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAU | CAS | sing | 1.48Å | 1.40Å | Aromatic |
| CAS | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAU | CAV | doub | 1.40Å | 1.39Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | HAV | sing | 1.08Å | 1.08Å | |
| NAX | CAW | doub | 1.32Å | 1.33Å | Aromatic |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAY | NAX | sing | 1.32Å | 1.33Å | Aromatic |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| CAZ | HAZA | sing | 1.09Å | 1.10Å | |
| CAZ | HAZB | sing | 1.09Å | 1.10Å | |
| OBA | CBB | sing | 1.43Å | 1.45Å | |
| CBB | HBB | sing | 1.09Å | 1.10Å | |
| CBB | HBBA | sing | 1.09Å | 1.10Å | |
| CBB | HBBB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.8° | 120.7° |
| N1 | C2 | N3 | 119.8° | 122.0° |
| N1 | C2 | NAH | 120.1° | 119.0° |
| N1 | C6 | C5 | 120.1° | 118.9° |
| N1 | C6 | NAJ | 119.7° | 120.6° |
| N3 | C2 | NAH | 120.1° | 119.0° |
| C2 | N3 | C4 | 120.7° | 121.1° |
| C2 | NAH | HNAH | 109.5° | 120.0° |
| C2 | NAH | HNAA | 109.5° | 120.0° |
| N3 | C4 | CAI | 118.0° | 120.4° |
| N3 | C4 | C5 | 118.6° | 119.1° |
| CAI | C4 | C5 | 123.4° | 120.4° |
| C4 | CAI | CAZ | 111.7° | 109.5° |
| C4 | CAI | HAI | 108.7° | 109.5° |
| C4 | CAI | HAIA | 108.7° | 109.5° |
| C4 | C5 | CAK | 119.1° | 120.9° |
| C4 | C5 | C6 | 121.0° | 118.2° |
| CAK | C5 | C6 | 119.9° | 120.9° |
| C5 | CAK | CAL | 179.8° | 180.0° |
| C5 | C6 | NAJ | 120.2° | 120.5° |
| C6 | NAJ | HNAJ | 109.5° | 120.0° |
| C6 | NAJ | HNAB | 109.4° | 120.0° |
| CAY | CAA | CAU | 119.2° | 119.0° |
| CAY | CAA | HAA | 120.4° | 120.5° |
| CAA | CAY | NAX | 120.6° | 120.8° |
| CAA | CAY | HAY | 119.7° | 119.6° |
| CAU | CAA | HAA | 120.4° | 120.5° |
| CAA | CAU | CAS | 120.7° | 120.9° |
| CAA | CAU | CAV | 118.8° | 118.2° |
| HNAH | NAH | HNAA | 109.5° | 120.0° |
| CAZ | CAI | HAI | 108.7° | 109.4° |
| CAZ | CAI | HAIA | 108.7° | 109.5° |
| CAI | CAZ | HAZ | 109.5° | 109.5° |
| CAI | CAZ | HAZA | 109.5° | 109.5° |
| CAI | CAZ | HAZB | 109.5° | 109.5° |
| HAI | CAI | HAIA | 110.2° | 109.5° |
| HNAJ | NAJ | HNAB | 109.4° | 120.1° |
| CAK | CAL | CAM | 179.1° | 179.9° |
| CAL | CAM | CAO | 110.0° | 109.5° |
| CAL | CAM | CAN | 109.9° | 109.5° |
| CAL | CAM | HAM | 109.3° | 109.4° |
| CAO | CAM | CAN | 111.1° | 109.5° |
| CAO | CAM | HAM | 108.2° | 109.5° |
| CAM | CAO | CAP | 119.0° | 119.9° |
| CAM | CAO | CAT | 121.3° | 119.9° |
| CAN | CAM | HAM | 108.2° | 109.5° |
| CAM | CAN | HAN | 109.5° | 109.5° |
| CAM | CAN | HANA | 109.5° | 109.5° |
| CAM | CAN | HANB | 109.4° | 109.5° |
| HAN | CAN | HANA | 109.5° | 109.5° |
| HAN | CAN | HANB | 109.4° | 109.5° |
| HANA | CAN | HANB | 109.5° | 109.4° |
| CAP | CAO | CAT | 119.8° | 120.2° |
| CAO | CAP | CAQ | 120.6° | 120.2° |
| CAO | CAP | HAP | 119.7° | 119.9° |
| CAO | CAT | CAS | 120.0° | 120.0° |
| CAO | CAT | HAT | 119.9° | 120.0° |
| CAQ | CAP | HAP | 119.7° | 119.9° |
| CAP | CAQ | OBA | 120.8° | 120.0° |
| CAP | CAQ | CAR | 119.4° | 120.0° |
| OBA | CAQ | CAR | 119.8° | 120.0° |
| CAQ | OBA | CBB | 112.4° | 117.0° |
| CAQ | CAR | CAS | 120.4° | 119.8° |
| CAQ | CAR | HAR | 119.8° | 120.0° |
| CAS | CAR | HAR | 119.8° | 120.1° |
| CAR | CAS | CAU | 120.1° | 120.1° |
| CAR | CAS | CAT | 119.9° | 119.8° |
| CAU | CAS | CAT | 120.1° | 120.1° |
| CAS | CAU | CAV | 120.5° | 120.9° |
| CAS | CAT | HAT | 120.0° | 120.0° |
| CAU | CAV | CAW | 119.0° | 119.0° |
| CAU | CAV | HAV | 120.5° | 120.5° |
| CAW | CAV | HAV | 120.5° | 120.5° |
| CAV | CAW | NAX | 120.8° | 120.9° |
| CAV | CAW | HAW | 119.6° | 119.5° |
| NAX | CAW | HAW | 119.6° | 119.5° |
| CAW | NAX | CAY | 121.7° | 122.0° |
| NAX | CAY | HAY | 119.7° | 119.6° |
| HAZ | CAZ | HAZA | 109.4° | 109.5° |
| HAZ | CAZ | HAZB | 109.4° | 109.4° |
| HAZA | CAZ | HAZB | 109.5° | 109.4° |
| OBA | CBB | HBB | 109.5° | 109.5° |
| OBA | CBB | HBBA | 109.5° | 109.5° |
| OBA | CBB | HBBB | 109.4° | 109.5° |
| HBB | CBB | HBBA | 109.5° | 109.5° |
| HBB | CBB | HBBB | 109.5° | 109.5° |
| HBBA | CBB | HBBB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAH | 179.6° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.1° |
| C2 | N1 | C6 | NAJ | 179.9° | 180.0° |
| N1 | C2 | NAH | HNAH | 0.0° | 0.0° |
| N1 | C2 | NAH | HNAA | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| C6 | N1 | C2 | NAH | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | CAK | 179.9° | 180.0° |
| N1 | C6 | C5 | NAJ | 179.8° | 180.0° |
| N1 | C6 | NAJ | HNAJ | 0.0° | 0.0° |
| N1 | C6 | NAJ | HNAB | 120.0° | 180.0° |
| C2 | N3 | C4 | CAI | 179.2° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| N3 | C2 | NAH | HNAH | 179.6° | 180.0° |
| N3 | C2 | NAH | HNAA | 59.6° | 0.0° |
| NAH | C2 | N3 | C4 | 179.7° | 180.0° |
| C2 | NAH | HNAH | HNAA | 120.0° | 180.0° |
| N3 | C4 | CAI | C5 | 179.2° | 180.0° |
| N3 | C4 | C5 | CAK | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | CAI | CAZ | 56.1° | 90.0° |
| N3 | C4 | CAI | HAI | 176.1° | 150.0° |
| N3 | C4 | CAI | HAIA | 63.9° | 30.0° |
| CAI | C4 | C5 | CAK | 0.8° | 0.0° |
| CAI | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | CAI | CAZ | HAI | 120.0° | 120.0° |
| C4 | CAI | CAZ | HAIA | 120.0° | 120.0° |
| C4 | CAI | HAI | HAIA | 119.1° | 120.0° |
| C4 | CAI | CAZ | HAZ | 180.0° | 180.0° |
| C4 | CAI | CAZ | HAZA | 60.0° | 60.0° |
| C4 | CAI | CAZ | HAZB | 60.0° | 60.0° |
| C4 | C5 | CAK | C6 | 179.9° | 180.0° |
| C4 | C5 | C6 | NAJ | 179.9° | 180.0° |
| C5 | C4 | CAI | CAZ | 124.6° | 90.0° |
| C5 | C4 | CAI | HAI | 4.7° | 29.9° |
| C5 | C4 | CAI | HAIA | 115.3° | 150.0° |
| C4 | C5 | CAK | CAL | 52.7° | 5.4° |
| CAK | C5 | C6 | NAJ | 0.0° | 0.0° |
| C5 | CAK | CAL | CAM | 172.5° | 164.5° |
| C5 | C6 | NAJ | HNAJ | 179.9° | 180.0° |
| C5 | C6 | NAJ | HNAB | 60.2° | 0.0° |
| C6 | C5 | CAK | CAL | 127.4° | 174.6° |
| C6 | NAJ | HNAJ | HNAB | 120.0° | 180.0° |
| CAY | CAA | CAU | HAA | 180.0° | 179.7° |
| CAY | CAA | CAU | CAS | 179.6° | 179.7° |
| CAY | CAA | CAU | CAV | 0.7° | 0.3° |
| CAA | CAY | NAX | CAW | 0.1° | 0.5° |
| CAA | CAY | NAX | HAY | 180.0° | 179.5° |
| CAA | CAU | CAS | CAR | 17.8° | 0.0° |
| CAA | CAU | CAS | CAV | 179.8° | 180.0° |
| CAA | CAU | CAS | CAT | 162.1° | 179.7° |
| CAA | CAU | CAV | CAW | 0.5° | 0.0° |
| CAA | CAU | CAV | HAV | 179.5° | 180.0° |
| CAU | CAA | CAY | NAX | 0.5° | 0.5° |
| CAU | CAA | CAY | HAY | 179.5° | 180.0° |
| HAA | CAA | CAU | CAS | 0.4° | 0.1° |
| HAA | CAA | CAU | CAV | 179.4° | 180.0° |
| HAA | CAA | CAY | NAX | 179.6° | 179.8° |
| HAA | CAA | CAY | HAY | 0.4° | 0.3° |
| CAZ | CAI | HAI | HAIA | 119.1° | 120.0° |
| CAI | CAZ | HAZ | HAZA | 120.0° | 120.0° |
| CAI | CAZ | HAZ | HAZB | 120.0° | 120.0° |
| CAI | CAZ | HAZA | HAZB | 120.0° | 120.0° |
| HAI | CAI | CAZ | HAZ | 60.0° | 60.0° |
| HAI | CAI | CAZ | HAZA | 180.0° | 180.0° |
| HAI | CAI | CAZ | HAZB | 60.0° | 60.0° |
| HAIA | CAI | CAZ | HAZ | 60.0° | 60.0° |
| HAIA | CAI | CAZ | HAZA | 60.0° | 60.0° |
| HAIA | CAI | CAZ | HAZB | 180.0° | 180.0° |
| CAK | CAL | CAM | CAO | 128.8° | 10.1° |
| CAK | CAL | CAM | CAN | 108.6° | 109.9° |
| CAK | CAL | CAM | HAM | 10.1° | 130.1° |
| CAL | CAM | CAO | CAN | 122.0° | 120.0° |
| CAL | CAM | CAO | HAM | 119.4° | 120.0° |
| CAL | CAM | CAN | HAM | 119.4° | 119.9° |
| CAL | CAM | CAN | HAN | 180.0° | 180.0° |
| CAL | CAM | CAN | HANA | 60.0° | 60.0° |
| CAL | CAM | CAN | HANB | 60.0° | 59.9° |
| CAL | CAM | CAO | CAP | 108.3° | 60.0° |
| CAL | CAM | CAO | CAT | 70.9° | 120.3° |
| CAO | CAM | CAN | HAM | 118.6° | 120.0° |
| CAO | CAM | CAN | HAN | 58.0° | 60.0° |
| CAO | CAM | CAN | HANA | 62.0° | 60.0° |
| CAO | CAM | CAN | HANB | 178.0° | 180.0° |
| CAM | CAO | CAP | CAT | 179.2° | 179.7° |
| CAM | CAO | CAP | CAQ | 179.6° | 180.0° |
| CAM | CAO | CAP | HAP | 0.4° | 0.0° |
| CAM | CAO | CAT | CAS | 179.7° | 179.8° |
| CAM | CAO | CAT | HAT | 0.3° | 0.3° |
| CAM | CAN | HAN | HANA | 120.0° | 120.0° |
| CAM | CAN | HAN | HANB | 120.0° | 120.0° |
| CAM | CAN | HANA | HANB | 120.0° | 120.0° |
| CAN | CAM | CAO | CAP | 129.7° | 60.0° |
| CAN | CAM | CAO | CAT | 51.1° | 119.7° |
| HAM | CAM | CAN | HAN | 60.6° | 60.0° |
| HAM | CAM | CAN | HANA | 179.4° | 179.9° |
| HAM | CAM | CAN | HANB | 59.4° | 60.0° |
| HAM | CAM | CAO | CAP | 11.1° | 180.0° |
| HAM | CAM | CAO | CAT | 169.8° | 0.3° |
| HAN | CAN | HANA | HANB | 120.0° | 120.0° |
| CAO | CAP | CAQ | HAP | 180.0° | 180.0° |
| CAO | CAP | CAQ | OBA | 179.7° | 180.0° |
| CAO | CAP | CAQ | CAR | 0.4° | 0.0° |
| CAP | CAO | CAT | CAS | 1.2° | 0.5° |
| CAP | CAO | CAT | HAT | 178.8° | 180.0° |
| CAT | CAO | CAP | CAQ | 0.4° | 0.2° |
| CAT | CAO | CAP | HAP | 179.6° | 179.8° |
| CAO | CAT | CAS | CAR | 1.1° | 0.5° |
| CAO | CAT | CAS | CAU | 179.0° | 179.7° |
| CAO | CAT | CAS | HAT | 180.0° | 179.5° |
| CAP | CAQ | OBA | CAR | 179.3° | 180.0° |
| CAP | CAQ | CAR | CAS | 0.4° | 0.0° |
| CAP | CAQ | CAR | HAR | 179.6° | 179.9° |
| CAP | CAQ | OBA | CBB | 1.3° | 180.0° |
| HAP | CAP | CAQ | OBA | 0.3° | 0.0° |
| HAP | CAP | CAQ | CAR | 179.6° | 180.0° |
| OBA | CAQ | CAR | CAS | 179.8° | 180.0° |
| OBA | CAQ | CAR | HAR | 0.2° | 0.1° |
| CAQ | OBA | CBB | HBB | 180.0° | 60.0° |
| CAQ | OBA | CBB | HBBA | 60.0° | 180.0° |
| CAQ | OBA | CBB | HBBB | 60.0° | 60.0° |
| CAQ | CAR | CAS | HAR | 180.0° | 180.0° |
| CAQ | CAR | CAS | CAU | 179.8° | 180.0° |
| CAQ | CAR | CAS | CAT | 0.4° | 0.3° |
| CAR | CAQ | OBA | CBB | 179.3° | 0.0° |
| CAR | CAS | CAU | CAT | 179.9° | 179.8° |
| CAR | CAS | CAT | HAT | 178.9° | 180.0° |
| CAR | CAS | CAU | CAV | 162.0° | 180.0° |
| HAR | CAR | CAS | CAU | 0.2° | 0.0° |
| HAR | CAR | CAS | CAT | 179.7° | 179.8° |
| CAU | CAS | CAT | HAT | 1.0° | 0.2° |
| CAS | CAU | CAV | CAW | 179.7° | 180.0° |
| CAS | CAU | CAV | HAV | 0.3° | 0.0° |
| CAT | CAS | CAU | CAV | 18.2° | 0.2° |
| CAU | CAV | CAW | HAV | 180.0° | 179.9° |
| CAU | CAV | CAW | NAX | 0.2° | 0.0° |
| CAU | CAV | CAW | HAW | 179.8° | 180.0° |
| CAV | CAW | NAX | HAW | 180.0° | 179.9° |
| CAV | CAW | NAX | CAY | 0.0° | 0.2° |
| HAV | CAV | CAW | NAX | 179.8° | 180.0° |
| HAV | CAV | CAW | HAW | 0.2° | 0.1° |
| CAW | NAX | CAY | HAY | 179.9° | 180.0° |
| HAW | CAW | NAX | CAY | 180.0° | 179.7° |
| HAZ | CAZ | HAZA | HAZB | 120.0° | 120.0° |
| OBA | CBB | HBB | HBBA | 120.0° | 120.0° |
| OBA | CBB | HBB | HBBB | 120.0° | 120.0° |
| OBA | CBB | HBBA | HBBB | 120.0° | 120.0° |
| HBB | CBB | HBBA | HBBB | 120.0° | 120.0° |
