06V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 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 | 1.40Å | Aromatic |
| CAI | C4 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | CAK | sing | 1.43Å | 1.42Å | |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | NAJ | sing | 1.38Å | 1.33Å | |
| NAU | CAA | sing | 1.47Å | 1.48Å | |
| CAY | CAA | sing | 1.53Å | 1.54Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| 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 | |
| CAL | CAK | trip | 1.17Å | 1.22Å | |
| CAM | CAL | sing | 1.47Å | 1.47Å | |
| CAO | CAM | sing | 1.51Å | 1.55Å | |
| 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 | 1.40Å | Aromatic |
| CAT | CAO | sing | 1.38Å | 1.41Å | Aromatic |
| CAQ | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| OBA | CAQ | sing | 1.36Å | 1.37Å | |
| CAR | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| NAU | CAS | sing | 1.40Å | 1.43Å | |
| CAS | CAT | doub | 1.39Å | 1.41Å | Aromatic |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAV | NAU | sing | 1.47Å | 1.50Å | |
| CAW | CAV | sing | 1.53Å | 1.54Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAV | HAVA | sing | 1.09Å | 1.10Å | |
| CAW | OAX | sing | 1.43Å | 1.47Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CAW | HAWA | sing | 1.09Å | 1.10Å | |
| OAX | CAY | sing | 1.43Å | 1.47Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| CAY | HAYA | sing | 1.09Å | 1.10Å | |
| 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 | 1.43Å | |
| 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 | 120.3° | 120.8° |
| N1 | C2 | N3 | 119.5° | 122.0° |
| N1 | C2 | NAH | 120.7° | 119.0° |
| N1 | C6 | C5 | 119.6° | 118.9° |
| N1 | C6 | NAJ | 118.6° | 120.6° |
| N3 | C2 | NAH | 119.8° | 119.0° |
| C2 | N3 | C4 | 121.0° | 121.1° |
| C2 | NAH | HNAH | 109.5° | 120.0° |
| C2 | NAH | HNAA | 109.5° | 120.0° |
| N3 | C4 | CAI | 118.3° | 120.4° |
| N3 | C4 | C5 | 118.6° | 119.1° |
| CAI | C4 | C5 | 123.2° | 120.5° |
| C4 | CAI | CAZ | 110.6° | 109.5° |
| C4 | CAI | HAI | 109.1° | 109.4° |
| C4 | CAI | HAIA | 109.1° | 109.5° |
| C4 | C5 | CAK | 116.7° | 120.9° |
| C4 | C5 | C6 | 121.0° | 118.2° |
| CAK | C5 | C6 | 122.3° | 120.9° |
| C5 | CAK | CAL | 177.9° | 180.0° |
| C5 | C6 | NAJ | 121.8° | 120.6° |
| C6 | NAJ | HNAJ | 109.5° | 120.0° |
| C6 | NAJ | HNAB | 109.5° | 120.1° |
| NAU | CAA | CAY | 110.6° | 109.3° |
| NAU | CAA | HAA | 109.1° | 109.5° |
| NAU | CAA | HAAA | 109.1° | 109.5° |
| CAA | NAU | CAS | 121.6° | 111.0° |
| CAA | NAU | CAV | 119.4° | 110.7° |
| CAY | CAA | HAA | 109.1° | 109.5° |
| CAY | CAA | HAAA | 109.1° | 109.6° |
| CAA | CAY | OAX | 114.4° | 109.2° |
| CAA | CAY | HAY | 107.9° | 109.5° |
| CAA | CAY | HAYA | 107.8° | 109.5° |
| HAA | CAA | HAAA | 109.8° | 109.5° |
| HNAH | NAH | HNAA | 109.5° | 120.0° |
| CAZ | CAI | HAI | 109.1° | 109.5° |
| CAZ | CAI | HAIA | 109.1° | 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 | 109.8° | 109.5° |
| HNAJ | NAJ | HNAB | 109.5° | 120.0° |
| CAK | CAL | CAM | 178.8° | 180.0° |
| CAL | CAM | CAO | 113.2° | 109.4° |
| CAL | CAM | CAN | 110.4° | 109.5° |
| CAL | CAM | HAM | 107.2° | 109.5° |
| CAO | CAM | CAN | 112.3° | 109.5° |
| CAO | CAM | HAM | 105.2° | 109.4° |
| CAM | CAO | CAP | 116.5° | 119.9° |
| CAM | CAO | CAT | 124.1° | 119.9° |
| CAN | CAM | HAM | 108.2° | 109.5° |
| CAM | CAN | HAN | 109.5° | 109.5° |
| CAM | CAN | HANA | 109.5° | 109.4° |
| CAM | CAN | HANB | 109.5° | 109.5° |
| HAN | CAN | HANA | 109.5° | 109.5° |
| HAN | CAN | HANB | 109.5° | 109.5° |
| HANA | CAN | HANB | 109.5° | 109.5° |
| CAP | CAO | CAT | 119.4° | 120.1° |
| CAO | CAP | CAQ | 121.0° | 120.1° |
| CAO | CAP | HAP | 119.5° | 119.9° |
| CAO | CAT | CAS | 120.0° | 120.0° |
| CAO | CAT | HAT | 120.0° | 120.0° |
| CAQ | CAP | HAP | 119.5° | 120.0° |
| CAP | CAQ | OBA | 121.5° | 120.0° |
| CAP | CAQ | CAR | 119.1° | 119.9° |
| OBA | CAQ | CAR | 119.3° | 120.0° |
| CAQ | OBA | CBB | 114.1° | 117.0° |
| CAQ | CAR | CAS | 121.2° | 119.9° |
| CAQ | CAR | HAR | 119.4° | 120.0° |
| CAS | CAR | HAR | 119.4° | 120.1° |
| CAR | CAS | NAU | 117.6° | 120.0° |
| CAR | CAS | CAT | 119.3° | 120.0° |
| NAU | CAS | CAT | 123.1° | 120.0° |
| CAS | NAU | CAV | 119.0° | 111.0° |
| CAS | CAT | HAT | 120.0° | 120.0° |
| NAU | CAV | CAW | 113.6° | 109.3° |
| NAU | CAV | HAV | 108.1° | 109.5° |
| NAU | CAV | HAVA | 108.1° | 109.5° |
| CAW | CAV | HAV | 108.1° | 109.5° |
| CAW | CAV | HAVA | 108.1° | 109.6° |
| CAV | CAW | OAX | 115.8° | 109.3° |
| CAV | CAW | HAW | 107.4° | 109.5° |
| CAV | CAW | HAWA | 107.4° | 109.5° |
| HAV | CAV | HAVA | 110.7° | 109.5° |
| OAX | CAW | HAW | 107.4° | 109.5° |
| OAX | CAW | HAWA | 107.4° | 109.5° |
| CAW | OAX | CAY | 115.3° | 113.7° |
| HAW | CAW | HAWA | 111.4° | 109.5° |
| OAX | CAY | HAY | 107.9° | 109.5° |
| OAX | CAY | HAYA | 107.9° | 109.5° |
| HAY | CAY | HAYA | 111.0° | 109.5° |
| HAZ | CAZ | HAZA | 109.5° | 109.5° |
| HAZ | CAZ | HAZB | 109.4° | 109.5° |
| HAZA | CAZ | HAZB | 109.5° | 109.5° |
| OBA | CBB | HBB | 109.5° | 109.4° |
| OBA | CBB | HBBA | 109.5° | 109.5° |
| OBA | CBB | HBBB | 109.4° | 109.4° |
| HBB | CBB | HBBA | 109.4° | 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 | 0.4° | 0.1° |
| C2 | N1 | C6 | C5 | 0.1° | 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 | 0.1° | 0.1° |
| C6 | N1 | C2 | NAH | 179.7° | 179.9° |
| N1 | C6 | C5 | C4 | 0.1° | 0.1° |
| N1 | C6 | C5 | CAK | 179.2° | 179.9° |
| N1 | C6 | C5 | NAJ | 180.0° | 179.9° |
| N1 | C6 | NAJ | HNAJ | 0.0° | 0.1° |
| N1 | C6 | NAJ | HNAB | 120.0° | 180.0° |
| C2 | N3 | C4 | CAI | 179.6° | 180.0° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| N3 | C2 | NAH | HNAH | 179.6° | 180.0° |
| N3 | C2 | NAH | HNAA | 60.4° | 0.0° |
| NAH | C2 | N3 | C4 | 179.9° | 179.9° |
| C2 | NAH | HNAH | HNAA | 120.0° | 180.0° |
| N3 | C4 | CAI | C5 | 179.1° | 180.0° |
| N3 | C4 | C5 | CAK | 179.6° | 179.9° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| N3 | C4 | CAI | CAZ | 46.4° | 90.0° |
| N3 | C4 | CAI | HAI | 166.4° | 150.1° |
| N3 | C4 | CAI | HAIA | 73.6° | 30.1° |
| CAI | C4 | C5 | CAK | 1.3° | 0.0° |
| CAI | C4 | C5 | C6 | 179.3° | 180.0° |
| C4 | CAI | CAZ | HAI | 120.0° | 120.0° |
| C4 | CAI | CAZ | HAIA | 120.0° | 120.0° |
| C4 | CAI | HAI | HAIA | 119.6° | 120.0° |
| C4 | CAI | CAZ | HAZ | 180.0° | 60.0° |
| C4 | CAI | CAZ | HAZA | 60.0° | 60.0° |
| C4 | CAI | CAZ | HAZB | 60.0° | 180.0° |
| C4 | C5 | CAK | C6 | 179.3° | 180.0° |
| C4 | C5 | C6 | NAJ | 180.0° | 179.9° |
| C5 | C4 | CAI | CAZ | 134.5° | 90.0° |
| C5 | C4 | CAI | HAI | 14.5° | 30.0° |
| C5 | C4 | CAI | HAIA | 105.5° | 150.0° |
| C4 | C5 | CAK | CAL | 1.2° | 95.0° |
| CAK | C5 | C6 | NAJ | 0.7° | 0.0° |
| C5 | CAK | CAL | CAM | 132.5° | 146.0° |
| C5 | C6 | NAJ | HNAJ | 180.0° | 180.0° |
| C5 | C6 | NAJ | HNAB | 60.0° | 0.1° |
| C6 | C5 | CAK | CAL | 179.4° | 85.0° |
| C6 | NAJ | HNAJ | HNAB | 120.0° | 179.9° |
| NAU | CAA | CAY | HAA | 120.0° | 119.9° |
| NAU | CAA | CAY | HAAA | 120.0° | 119.9° |
| NAU | CAA | HAA | HAAA | 119.5° | 120.0° |
| CAA | NAU | CAS | CAR | 174.7° | 0.0° |
| CAA | NAU | CAS | CAV | 179.9° | 123.6° |
| CAA | NAU | CAS | CAT | 6.1° | 179.7° |
| CAA | NAU | CAV | CAW | 31.9° | 58.6° |
| CAA | NAU | CAV | HAV | 88.1° | 178.5° |
| CAA | NAU | CAV | HAVA | 151.9° | 61.4° |
| NAU | CAA | CAY | OAX | 52.3° | 56.8° |
| NAU | CAA | CAY | HAY | 172.4° | 176.8° |
| NAU | CAA | CAY | HAYA | 67.7° | 63.1° |
| CAY | CAA | HAA | HAAA | 119.6° | 120.2° |
| CAY | CAA | NAU | CAS | 168.5° | 177.6° |
| CAY | CAA | NAU | CAV | 11.4° | 58.6° |
| CAA | CAY | OAX | CAW | 47.2° | 58.6° |
| CAA | CAY | OAX | HAY | 120.0° | 119.9° |
| CAA | CAY | OAX | HAYA | 120.0° | 119.9° |
| CAA | CAY | HAY | HAYA | 118.0° | 120.1° |
| HAA | CAA | NAU | CAS | 71.5° | 62.4° |
| HAA | CAA | NAU | CAV | 108.6° | 61.3° |
| HAA | CAA | CAY | OAX | 67.7° | 63.1° |
| HAA | CAA | CAY | HAY | 52.3° | 56.9° |
| HAA | CAA | CAY | HAYA | 172.3° | 177.0° |
| HAAA | CAA | NAU | CAS | 48.5° | 57.6° |
| HAAA | CAA | NAU | CAV | 131.4° | 178.6° |
| HAAA | CAA | CAY | OAX | 172.3° | 176.8° |
| HAAA | CAA | CAY | HAY | 67.7° | 63.3° |
| HAAA | CAA | CAY | HAYA | 52.3° | 56.8° |
| CAZ | CAI | HAI | HAIA | 119.5° | 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° | 180.0° |
| HAI | CAI | CAZ | HAZA | 180.0° | 60.0° |
| HAI | CAI | CAZ | HAZB | 60.0° | 60.1° |
| HAIA | CAI | CAZ | HAZ | 60.0° | 60.0° |
| HAIA | CAI | CAZ | HAZA | 60.0° | 180.0° |
| HAIA | CAI | CAZ | HAZB | 179.9° | 60.0° |
| CAK | CAL | CAM | CAO | 150.4° | 129.0° |
| CAK | CAL | CAM | CAN | 82.8° | 111.0° |
| CAK | CAL | CAM | HAM | 34.9° | 9.1° |
| CAL | CAM | CAO | CAN | 125.9° | 120.0° |
| CAL | CAM | CAO | HAM | 116.7° | 120.0° |
| CAL | CAM | CAN | HAM | 117.1° | 120.1° |
| CAL | CAM | CAN | HAN | 180.0° | 59.9° |
| CAL | CAM | CAN | HANA | 60.0° | 60.1° |
| CAL | CAM | CAN | HANB | 60.0° | 180.0° |
| CAL | CAM | CAO | CAP | 105.7° | 60.0° |
| CAL | CAM | CAO | CAT | 75.0° | 120.3° |
| CAO | CAM | CAN | HAM | 115.6° | 120.0° |
| CAO | CAM | CAN | HAN | 52.7° | 60.0° |
| CAO | CAM | CAN | HANA | 67.3° | 180.0° |
| CAO | CAM | CAN | HANB | 172.7° | 60.0° |
| CAM | CAO | CAP | CAT | 179.3° | 179.7° |
| CAM | CAO | CAP | CAQ | 179.2° | 180.0° |
| CAM | CAO | CAP | HAP | 0.8° | 0.1° |
| CAM | CAO | CAT | CAS | 178.9° | 179.7° |
| CAM | CAO | CAT | HAT | 1.1° | 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 | 128.4° | 59.9° |
| CAN | CAM | CAO | CAT | 50.9° | 119.7° |
| HAM | CAM | CAN | HAN | 63.0° | 180.0° |
| HAM | CAM | CAN | HANA | 177.0° | 60.0° |
| HAM | CAM | CAN | HANB | 57.0° | 60.0° |
| HAM | CAM | CAO | CAP | 11.0° | 180.0° |
| HAM | CAM | CAO | CAT | 168.3° | 0.4° |
| HAN | CAN | HANA | HANB | 120.0° | 120.0° |
| CAO | CAP | CAQ | HAP | 180.0° | 180.0° |
| CAO | CAP | CAQ | OBA | 178.7° | 180.0° |
| CAO | CAP | CAQ | CAR | 0.3° | 0.0° |
| CAP | CAO | CAT | CAS | 0.3° | 0.6° |
| CAP | CAO | CAT | HAT | 179.7° | 180.0° |
| CAT | CAO | CAP | CAQ | 0.1° | 0.3° |
| CAT | CAO | CAP | HAP | 179.8° | 179.7° |
| CAO | CAT | CAS | CAR | 0.7° | 0.6° |
| CAO | CAT | CAS | NAU | 179.9° | 179.7° |
| CAO | CAT | CAS | HAT | 180.0° | 179.4° |
| CAP | CAQ | OBA | CAR | 178.4° | 179.9° |
| CAP | CAQ | CAR | CAS | 0.7° | 0.1° |
| CAP | CAQ | CAR | HAR | 179.3° | 180.0° |
| CAP | CAQ | OBA | CBB | 58.5° | 0.0° |
| HAP | CAP | CAQ | OBA | 1.3° | 0.0° |
| HAP | CAP | CAQ | CAR | 179.7° | 179.9° |
| OBA | CAQ | CAR | CAS | 179.1° | 180.0° |
| OBA | CAQ | CAR | HAR | 0.9° | 0.1° |
| CAQ | OBA | CBB | HBB | 180.0° | 180.0° |
| CAQ | OBA | CBB | HBBA | 60.0° | 60.0° |
| CAQ | OBA | CBB | HBBB | 60.0° | 60.0° |
| CAQ | CAR | CAS | HAR | 180.0° | 179.9° |
| CAQ | CAR | CAS | NAU | 179.9° | 180.0° |
| CAQ | CAR | CAS | CAT | 0.9° | 0.2° |
| CAR | CAQ | OBA | CBB | 123.1° | 179.9° |
| CAR | CAS | NAU | CAT | 179.2° | 179.7° |
| CAR | CAS | CAT | HAT | 179.3° | 180.0° |
| CAR | CAS | NAU | CAV | 5.2° | 123.6° |
| HAR | CAR | CAS | NAU | 0.1° | 0.1° |
| HAR | CAR | CAS | CAT | 179.1° | 179.7° |
| NAU | CAS | CAT | HAT | 0.1° | 0.3° |
| CAS | NAU | CAV | CAW | 148.2° | 177.6° |
| CAS | NAU | CAV | HAV | 91.8° | 57.7° |
| CAS | NAU | CAV | HAVA | 28.2° | 62.4° |
| CAT | CAS | NAU | CAV | 174.0° | 56.7° |
| NAU | CAV | CAW | HAV | 120.0° | 119.9° |
| NAU | CAV | CAW | HAVA | 120.0° | 119.9° |
| NAU | CAV | HAV | HAVA | 118.3° | 120.1° |
| NAU | CAV | CAW | OAX | 38.0° | 56.9° |
| NAU | CAV | CAW | HAW | 158.0° | 63.1° |
| NAU | CAV | CAW | HAWA | 82.0° | 176.8° |
| CAW | CAV | HAV | HAVA | 118.3° | 120.2° |
| CAV | CAW | OAX | HAW | 120.0° | 120.0° |
| CAV | CAW | OAX | HAWA | 120.0° | 119.9° |
| CAV | CAW | HAW | HAWA | 117.4° | 120.1° |
| CAV | CAW | OAX | CAY | 0.8° | 58.7° |
| HAV | CAV | CAW | OAX | 82.0° | 176.8° |
| HAV | CAV | CAW | HAW | 38.0° | 56.8° |
| HAV | CAV | CAW | HAWA | 158.0° | 63.3° |
| HAVA | CAV | CAW | OAX | 158.0° | 63.1° |
| HAVA | CAV | CAW | HAW | 81.9° | 177.0° |
| HAVA | CAV | CAW | HAWA | 38.0° | 56.9° |
| OAX | CAW | HAW | HAWA | 117.4° | 120.1° |
| CAW | OAX | CAY | HAY | 167.2° | 178.6° |
| CAW | OAX | CAY | HAYA | 72.8° | 61.3° |
| HAW | CAW | OAX | CAY | 119.2° | 61.3° |
| HAWA | CAW | OAX | CAY | 120.9° | 178.6° |
| OAX | CAY | HAY | HAYA | 118.0° | 120.1° |
| HAZ | CAZ | HAZA | HAZB | 120.0° | 120.0° |
| OBA | CBB | HBB | HBBA | 120.0° | 119.9° |
| OBA | CBB | HBB | HBBB | 120.0° | 119.9° |
| OBA | CBB | HBBA | HBBB | 120.0° | 120.0° |
| HBB | CBB | HBBA | HBBB | 120.0° | 120.1° |
