9KQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.30Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | CAP | sing | 1.48Å | 1.37Å | |
| N3 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.34Å | Aromatic |
| C4 | CAA | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.39Å | Aromatic |
| C5 | CAD | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | NAQ | sing | 1.39Å | 1.35Å | |
| CAA | CAB | doub | 1.36Å | 1.36Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.36Å | Aromatic |
| CAC | CAD | doub | 1.36Å | 1.37Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAP | sing | 1.39Å | 1.38Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.41Å | Aromatic |
| CAM | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAP | doub | 1.39Å | 1.41Å | Aromatic |
| CAQ | NAQ | sing | 1.37Å | 1.36Å | Aromatic |
| CAQ | NAT | doub | 1.30Å | 1.34Å | Aromatic |
| NAQ | CAR | sing | 1.36Å | 1.37Å | Aromatic |
| CAR | NAS | doub | 1.31Å | 1.35Å | Aromatic |
| NAS | NAT | sing | 1.28Å | 1.36Å | Aromatic |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.3° | 121.5° |
| N1 | C2 | N3 | 119.9° | 122.7° |
| N1 | C2 | CAP | 121.9° | 118.7° |
| N1 | C6 | C5 | 120.6° | 118.3° |
| N1 | C6 | NAQ | 119.4° | 120.9° |
| N3 | C2 | CAP | 118.2° | 118.7° |
| C2 | N3 | C4 | 122.2° | 120.4° |
| C2 | CAP | CAK | 119.8° | 120.1° |
| C2 | CAP | CAO | 119.8° | 120.1° |
| N3 | C4 | C5 | 119.1° | 118.8° |
| N3 | C4 | CAA | 120.6° | 121.9° |
| C5 | C4 | CAA | 120.2° | 119.3° |
| C4 | C5 | C6 | 117.9° | 118.4° |
| C4 | C5 | CAD | 118.3° | 119.6° |
| C4 | CAA | CAB | 121.2° | 119.6° |
| C4 | CAA | HAA | 119.4° | 120.2° |
| C6 | C5 | CAD | 123.9° | 122.0° |
| C5 | C6 | NAQ | 120.0° | 120.8° |
| C5 | CAD | CAC | 121.7° | 119.5° |
| C5 | CAD | HAD | 119.1° | 120.3° |
| C6 | NAQ | CAQ | 118.5° | 127.1° |
| C6 | NAQ | CAR | 134.5° | 127.2° |
| CAA | CAB | CAC | 119.7° | 121.0° |
| CAB | CAA | HAA | 119.4° | 120.2° |
| CAA | CAB | HAB | 120.2° | 119.5° |
| CAB | CAC | CAD | 118.9° | 120.9° |
| CAC | CAB | HAB | 120.2° | 119.5° |
| CAB | CAC | HAC | 120.6° | 119.5° |
| CAD | CAC | HAC | 120.5° | 119.5° |
| CAC | CAD | HAD | 119.2° | 120.2° |
| CAL | CAK | CAP | 117.6° | 119.9° |
| CAK | CAL | CAM | 121.6° | 120.2° |
| CAL | CAK | HAK | 121.2° | 120.1° |
| CAK | CAL | HAL | 119.2° | 119.9° |
| CAK | CAP | CAO | 120.4° | 119.7° |
| CAP | CAK | HAK | 121.2° | 120.0° |
| CAL | CAM | CAN | 120.5° | 120.2° |
| CAM | CAL | HAL | 119.2° | 119.9° |
| CAL | CAM | HAM | 119.7° | 119.9° |
| CAM | CAN | CAO | 117.1° | 120.1° |
| CAN | CAM | HAM | 119.7° | 119.9° |
| CAM | CAN | HAN | 121.4° | 120.0° |
| CAN | CAO | CAP | 122.6° | 119.9° |
| CAO | CAN | HAN | 121.5° | 119.9° |
| CAN | CAO | HAO | 118.7° | 120.0° |
| CAP | CAO | HAO | 118.7° | 120.1° |
| NAQ | CAQ | NAT | 109.0° | 107.2° |
| CAQ | NAQ | CAR | 107.0° | 105.7° |
| NAQ | CAQ | HAQ | 125.5° | 126.4° |
| CAQ | NAT | NAS | 107.6° | 110.0° |
| NAT | CAQ | HAQ | 125.5° | 126.4° |
| NAQ | CAR | NAS | 107.8° | 107.2° |
| NAQ | CAR | HAR | 126.1° | 126.4° |
| CAR | NAS | NAT | 108.5° | 110.0° |
| NAS | CAR | HAR | 126.1° | 126.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | CAP | 179.4° | 179.9° |
| N1 | C2 | N3 | C4 | 2.4° | 0.1° |
| C2 | N1 | C6 | C5 | 1.4° | 0.1° |
| C2 | N1 | C6 | NAQ | 179.7° | 180.0° |
| N1 | C2 | CAP | CAK | 6.0° | 180.0° |
| N1 | C2 | CAP | CAO | 171.8° | 0.1° |
| C6 | N1 | C2 | N3 | 1.8° | 0.1° |
| C6 | N1 | C2 | CAP | 178.8° | 180.0° |
| N1 | C6 | C5 | C4 | 1.3° | 0.1° |
| N1 | C6 | C5 | NAQ | 178.4° | 179.9° |
| N1 | C6 | C5 | CAD | 179.9° | 179.9° |
| N1 | C6 | NAQ | CAQ | 1.7° | 35.1° |
| N1 | C6 | NAQ | CAR | 178.6° | 144.9° |
| C2 | N3 | C4 | C5 | 2.3° | 0.0° |
| C2 | N3 | C4 | CAA | 179.9° | 180.0° |
| N3 | C2 | CAP | CAK | 173.4° | 0.1° |
| N3 | C2 | CAP | CAO | 8.8° | 180.0° |
| CAP | C2 | N3 | C4 | 178.2° | 180.0° |
| C2 | CAP | CAK | CAL | 177.2° | 179.9° |
| C2 | CAP | CAK | CAO | 177.7° | 179.9° |
| C2 | CAP | CAO | CAN | 178.8° | 179.9° |
| C2 | CAP | CAK | HAK | 2.8° | 0.3° |
| C2 | CAP | CAO | HAO | 1.2° | 0.1° |
| N3 | C4 | C5 | CAA | 177.6° | 179.9° |
| N3 | C4 | C5 | C6 | 1.8° | 0.0° |
| N3 | C4 | C5 | CAD | 179.6° | 180.0° |
| N3 | C4 | CAA | CAB | 178.9° | 180.0° |
| N3 | C4 | CAA | HAA | 1.1° | 0.0° |
| C4 | C5 | C6 | CAD | 178.5° | 180.0° |
| C4 | C5 | C6 | NAQ | 179.7° | 180.0° |
| C5 | C4 | CAA | CAB | 1.3° | 0.0° |
| C4 | C5 | CAD | CAC | 1.3° | 0.1° |
| C5 | C4 | CAA | HAA | 178.7° | 180.0° |
| C4 | C5 | CAD | HAD | 178.7° | 180.0° |
| CAA | C4 | C5 | C6 | 179.4° | 180.0° |
| CAA | C4 | C5 | CAD | 2.0° | 0.0° |
| C4 | CAA | CAB | HAA | 180.0° | 180.0° |
| C4 | CAA | CAB | CAC | 0.2° | 0.0° |
| C4 | CAA | CAB | HAB | 179.8° | 180.0° |
| C6 | C5 | CAD | CAC | 179.8° | 180.0° |
| C5 | C6 | NAQ | CAQ | 176.7° | 145.0° |
| C5 | C6 | NAQ | CAR | 3.0° | 35.0° |
| C6 | C5 | CAD | HAD | 0.2° | 0.0° |
| CAD | C5 | C6 | NAQ | 1.8° | 0.0° |
| C5 | CAD | CAC | CAB | 0.2° | 0.1° |
| C5 | CAD | CAC | HAD | 180.0° | 179.9° |
| C5 | CAD | CAC | HAC | 179.8° | 179.9° |
| C6 | NAQ | CAQ | CAR | 179.8° | 180.0° |
| C6 | NAQ | CAQ | NAT | 179.4° | 180.0° |
| C6 | NAQ | CAR | NAS | 178.8° | 180.0° |
| C6 | NAQ | CAQ | HAQ | 0.6° | 0.3° |
| C6 | NAQ | CAR | HAR | 1.2° | 0.0° |
| CAA | CAB | CAC | HAB | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.9° | 0.1° |
| CAA | CAB | CAC | HAC | 179.0° | 179.9° |
| CAB | CAC | CAD | HAC | 180.0° | 180.0° |
| CAC | CAB | CAA | HAA | 179.8° | 180.0° |
| CAB | CAC | CAD | HAD | 179.8° | 180.0° |
| CAD | CAC | CAB | HAB | 179.0° | 180.0° |
| CAL | CAK | CAP | HAK | 180.0° | 179.8° |
| CAK | CAL | CAM | HAL | 180.0° | 180.0° |
| CAK | CAL | CAM | CAN | 1.2° | 0.0° |
| CAL | CAK | CAP | CAO | 5.1° | 0.0° |
| CAK | CAL | CAM | HAM | 178.8° | 180.0° |
| CAP | CAK | CAL | CAM | 4.1° | 0.0° |
| CAK | CAP | CAO | CAN | 3.5° | 0.0° |
| CAP | CAK | CAL | HAL | 175.9° | 180.0° |
| CAK | CAP | CAO | HAO | 176.6° | 180.0° |
| CAL | CAM | CAN | HAM | 180.0° | 180.0° |
| CAL | CAM | CAN | CAO | 0.6° | 0.0° |
| CAM | CAL | CAK | HAK | 175.9° | 179.8° |
| CAL | CAM | CAN | HAN | 179.4° | 180.0° |
| CAM | CAN | CAO | HAN | 180.0° | 180.0° |
| CAM | CAN | CAO | CAP | 0.5° | 0.0° |
| CAN | CAM | CAL | HAL | 178.8° | 180.0° |
| CAM | CAN | CAO | HAO | 179.6° | 180.0° |
| CAN | CAO | CAP | HAO | 180.0° | 180.0° |
| CAO | CAN | CAM | HAM | 179.3° | 180.0° |
| CAO | CAP | CAK | HAK | 174.9° | 179.8° |
| CAP | CAO | CAN | HAN | 179.5° | 180.0° |
| NAQ | CAQ | NAT | HAQ | 180.0° | 179.7° |
| CAQ | NAQ | CAR | NAS | 1.0° | 0.0° |
| NAQ | CAQ | NAT | NAS | 0.3° | 0.1° |
| CAQ | NAQ | CAR | HAR | 179.1° | 180.0° |
| NAT | CAQ | NAQ | CAR | 0.4° | 0.0° |
| CAQ | NAT | NAS | CAR | 0.9° | 0.1° |
| NAQ | CAR | NAS | HAR | 180.0° | 180.0° |
| NAQ | CAR | NAS | NAT | 1.2° | 0.1° |
| CAR | NAQ | CAQ | HAQ | 179.6° | 179.7° |
| NAS | NAT | CAQ | HAQ | 179.7° | 179.8° |
| NAT | NAS | CAR | HAR | 178.8° | 180.0° |
| HAA | CAA | CAB | HAB | 0.2° | 0.0° |
| HAB | CAB | CAC | HAC | 1.0° | 0.1° |
| HAC | CAC | CAD | HAD | 0.2° | 0.0° |
| HAK | CAK | CAL | HAL | 4.1° | 0.2° |
| HAL | CAL | CAM | HAM | 1.2° | 0.0° |
| HAM | CAM | CAN | HAN | 0.7° | 0.0° |
| HAN | CAN | CAO | HAO | 0.4° | 0.0° |
