QPP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAP | doub | 1.40Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAL | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAM | CAN | sing | 1.40Å | 1.38Å | Aromatic |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAN | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAO | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAP | C2 | sing | 1.44Å | 1.41Å | Aromatic |
| C2 | N1 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | CAA | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| CAA | CAB | doub | 1.40Å | 1.41Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAB | CAC | sing | 1.39Å | 1.40Å | Aromatic |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAC | CAD | doub | 1.39Å | 1.40Å | Aromatic |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAD | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | NAQ | sing | 1.42Å | 1.36Å | |
| NAQ | CAR | sing | 1.40Å | 1.34Å | |
| NAQ | HAQ | sing | 1.01Å | 1.02Å | |
| CAR | CAV | sing | 1.38Å | 1.34Å | Aromatic |
| CAR | NAS | doub | 1.31Å | 1.32Å | Aromatic |
| CAV | CAU | doub | 1.37Å | 1.33Å | Aromatic |
| CAV | HAV | sing | 1.08Å | 1.10Å | |
| CAU | CAW | sing | 1.47Å | 1.53Å | |
| CAU | NAT | sing | 1.36Å | 1.33Å | Aromatic |
| CAW | HAW1 | sing | 1.10Å | 1.11Å | |
| CAW | HAW2 | sing | 1.10Å | 1.12Å | |
| CAW | HAW3 | sing | 1.11Å | 1.11Å | |
| NAT | NAS | sing | 1.34Å | 1.24Å | Aromatic |
| NAT | HAT | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | CAK | CAP | 120.5° | 120.2° |
| CAL | CAK | HAK | 119.4° | 119.2° |
| CAK | CAL | CAM | 120.4° | 120.0° |
| CAK | CAL | HAL | 119.4° | 120.0° |
| CAP | CAK | HAK | 120.1° | 120.6° |
| CAK | CAP | CAO | 118.1° | 119.5° |
| CAK | CAP | C2 | 120.2° | 120.2° |
| CAM | CAL | HAL | 120.2° | 120.0° |
| CAL | CAM | CAN | 119.0° | 120.0° |
| CAL | CAM | HAM | 121.2° | 120.0° |
| CAN | CAM | HAM | 119.7° | 120.0° |
| CAM | CAN | CAO | 120.7° | 120.1° |
| CAM | CAN | HAN | 119.5° | 120.0° |
| CAO | CAN | HAN | 119.8° | 120.0° |
| CAN | CAO | CAP | 121.1° | 120.2° |
| CAN | CAO | HAO | 118.9° | 119.2° |
| CAP | CAO | HAO | 120.0° | 120.6° |
| CAO | CAP | C2 | 121.6° | 120.2° |
| CAP | C2 | N1 | 120.5° | 116.5° |
| CAP | C2 | N3 | 120.5° | 116.4° |
| N1 | C2 | N3 | 119.0° | 127.1° |
| C2 | N1 | C6 | 122.2° | 114.6° |
| C2 | N3 | C4 | 121.9° | 116.7° |
| N1 | C6 | C5 | 118.7° | 124.0° |
| N1 | C6 | NAQ | 122.4° | 116.7° |
| N3 | C4 | CAA | 121.2° | 120.7° |
| N3 | C4 | C5 | 119.7° | 121.5° |
| CAA | C4 | C5 | 119.1° | 117.8° |
| C4 | CAA | CAB | 121.8° | 121.6° |
| C4 | CAA | HAA | 119.1° | 119.8° |
| C4 | C5 | CAD | 119.2° | 121.0° |
| C4 | C5 | C6 | 118.4° | 116.1° |
| CAB | CAA | HAA | 119.2° | 118.7° |
| CAA | CAB | CAC | 119.4° | 120.1° |
| CAA | CAB | HAB | 120.4° | 119.9° |
| CAC | CAB | HAB | 120.2° | 120.0° |
| CAB | CAC | CAD | 118.5° | 119.5° |
| CAB | CAC | HAC | 120.8° | 120.1° |
| CAD | CAC | HAC | 120.7° | 120.4° |
| CAC | CAD | C5 | 122.0° | 120.0° |
| CAC | CAD | HAD | 118.6° | 118.2° |
| C5 | CAD | HAD | 119.4° | 121.8° |
| CAD | C5 | C6 | 122.4° | 122.9° |
| C5 | C6 | NAQ | 118.9° | 119.3° |
| C6 | NAQ | CAR | 125.1° | 132.5° |
| C6 | NAQ | HAQ | 106.7° | 113.2° |
| CAR | NAQ | HAQ | 106.7° | 114.3° |
| NAQ | CAR | CAV | 129.7° | 119.7° |
| NAQ | CAR | NAS | 121.9° | 124.3° |
| CAV | CAR | NAS | 108.4° | 116.0° |
| CAR | CAV | CAU | 103.4° | 102.8° |
| CAR | CAV | HAV | 128.6° | 130.4° |
| CAR | NAS | NAT | 110.6° | 101.5° |
| CAU | CAV | HAV | 128.0° | 126.8° |
| CAV | CAU | CAW | 125.3° | 131.9° |
| CAV | CAU | NAT | 110.5° | 105.9° |
| CAW | CAU | NAT | 124.2° | 122.2° |
| CAU | CAW | HAW1 | 106.6° | 111.3° |
| CAU | CAW | HAW2 | 106.6° | 112.3° |
| CAU | CAW | HAW3 | 125.3° | 112.2° |
| CAU | NAT | NAS | 107.1° | 113.9° |
| CAU | NAT | HAT | 113.1° | 128.0° |
| HAW1 | CAW | HAW2 | 102.9° | 107.4° |
| HAW1 | CAW | HAW3 | 106.6° | 107.5° |
| HAW2 | CAW | HAW3 | 106.7° | 105.7° |
| NAS | NAT | HAT | 113.1° | 118.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | CAK | CAP | HAK | 180.0° | 180.0° |
| CAK | CAL | CAM | HAL | 180.0° | 179.9° |
| CAK | CAL | CAM | CAN | 0.4° | 0.0° |
| CAK | CAL | CAM | HAM | 179.6° | 180.0° |
| CAL | CAK | CAP | CAO | 1.9° | 0.0° |
| CAL | CAK | CAP | C2 | 179.6° | 179.9° |
| CAP | CAK | CAL | CAM | 1.3° | 0.0° |
| CAP | CAK | CAL | HAL | 178.7° | 180.0° |
| CAK | CAP | CAO | CAN | 1.8° | 0.0° |
| CAK | CAP | CAO | C2 | 177.6° | 180.0° |
| CAK | CAP | CAO | HAO | 178.3° | 180.0° |
| CAK | CAP | C2 | N1 | 27.2° | 150.0° |
| CAK | CAP | C2 | N3 | 150.4° | 30.0° |
| HAK | CAK | CAL | CAM | 178.7° | 180.0° |
| HAK | CAK | CAL | HAL | 1.3° | 0.0° |
| HAK | CAK | CAP | CAO | 178.1° | 180.0° |
| HAK | CAK | CAP | C2 | 0.4° | 0.1° |
| CAL | CAM | CAN | HAM | 180.0° | 180.0° |
| CAL | CAM | CAN | CAO | 0.2° | 0.0° |
| CAL | CAM | CAN | HAN | 179.8° | 180.0° |
| HAL | CAL | CAM | CAN | 179.6° | 180.0° |
| HAL | CAL | CAM | HAM | 0.4° | 0.0° |
| CAM | CAN | CAO | HAN | 180.0° | 180.0° |
| CAM | CAN | CAO | CAP | 0.9° | 0.0° |
| CAM | CAN | CAO | HAO | 179.1° | 180.0° |
| HAM | CAM | CAN | CAO | 179.8° | 180.0° |
| HAM | CAM | CAN | HAN | 0.2° | 0.0° |
| CAN | CAO | CAP | HAO | 180.0° | 180.0° |
| CAN | CAO | CAP | C2 | 179.4° | 180.0° |
| HAN | CAN | CAO | CAP | 179.1° | 180.0° |
| HAN | CAN | CAO | HAO | 0.9° | 0.0° |
| CAO | CAP | C2 | N1 | 155.2° | 30.1° |
| CAO | CAP | C2 | N3 | 27.2° | 150.0° |
| HAO | CAO | CAP | C2 | 0.6° | 0.1° |
| CAP | C2 | N1 | N3 | 177.6° | 179.9° |
| CAP | C2 | N1 | C6 | 179.1° | 179.9° |
| CAP | C2 | N3 | C4 | 177.6° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.1° |
| C2 | N1 | C6 | C5 | 1.4° | 0.0° |
| C2 | N1 | C6 | NAQ | 179.6° | 179.9° |
| N3 | C2 | N1 | C6 | 1.5° | 0.0° |
| C2 | N3 | C4 | CAA | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 1.5° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | CAD | 179.7° | 180.0° |
| N1 | C6 | C5 | NAQ | 178.3° | 179.9° |
| N1 | C6 | NAQ | CAR | 1.3° | 29.9° |
| N1 | C6 | NAQ | HAQ | 124.0° | 150.1° |
| N3 | C4 | CAA | C5 | 178.8° | 180.0° |
| N3 | C4 | CAA | CAB | 178.8° | 180.0° |
| N3 | C4 | CAA | HAA | 1.2° | 0.0° |
| N3 | C4 | C5 | CAD | 178.9° | 180.0° |
| N3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C4 | CAA | CAB | HAA | 180.0° | 180.0° |
| C4 | CAA | CAB | CAC | 0.3° | 0.0° |
| C4 | CAA | CAB | HAB | 179.7° | 180.0° |
| CAA | C4 | C5 | CAD | 0.1° | 0.0° |
| CAA | C4 | C5 | C6 | 179.7° | 180.0° |
| C5 | C4 | CAA | CAB | 0.0° | 0.0° |
| C5 | C4 | CAA | HAA | 180.0° | 180.0° |
| C4 | C5 | CAD | CAC | 0.6° | 0.1° |
| C4 | C5 | CAD | C6 | 179.6° | 180.0° |
| C4 | C5 | CAD | HAD | 179.4° | 180.0° |
| C4 | C5 | C6 | NAQ | 178.2° | 180.0° |
| CAA | CAB | CAC | HAB | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.8° | 0.1° |
| CAA | CAB | CAC | HAC | 179.2° | 180.0° |
| HAA | CAA | CAB | CAC | 179.7° | 180.0° |
| HAA | CAA | CAB | HAB | 0.3° | 0.0° |
| CAB | CAC | CAD | HAC | 180.0° | 179.9° |
| CAB | CAC | CAD | C5 | 0.9° | 0.1° |
| CAB | CAC | CAD | HAD | 179.1° | 180.0° |
| HAB | CAB | CAC | CAD | 179.3° | 180.0° |
| HAB | CAB | CAC | HAC | 0.7° | 0.1° |
| CAC | CAD | C5 | HAD | 180.0° | 179.9° |
| CAC | CAD | C5 | C6 | 179.9° | 179.9° |
| HAC | CAC | CAD | C5 | 179.1° | 180.0° |
| HAC | CAC | CAD | HAD | 0.9° | 0.1° |
| CAD | C5 | C6 | NAQ | 1.4° | 0.0° |
| HAD | CAD | C5 | C6 | 0.2° | 0.0° |
| C5 | C6 | NAQ | CAR | 179.5° | 150.0° |
| C5 | C6 | NAQ | HAQ | 54.2° | 30.0° |
| C6 | NAQ | CAR | HAQ | 125.3° | 180.0° |
| C6 | NAQ | CAR | CAV | 17.4° | 180.0° |
| C6 | NAQ | CAR | NAS | 164.0° | 0.1° |
| NAQ | CAR | CAV | NAS | 178.7° | 179.9° |
| NAQ | CAR | CAV | CAU | 178.4° | 180.0° |
| NAQ | CAR | CAV | HAV | 1.6° | 0.0° |
| NAQ | CAR | NAS | NAT | 178.8° | 179.9° |
| HAQ | NAQ | CAR | CAV | 142.7° | 0.1° |
| HAQ | NAQ | CAR | NAS | 38.7° | 180.0° |
| CAR | CAV | CAU | HAV | 180.0° | 180.0° |
| CAR | CAV | CAU | CAW | 179.3° | 179.9° |
| CAR | CAV | CAU | NAT | 0.4° | 0.1° |
| CAV | CAR | NAS | NAT | 0.1° | 0.0° |
| NAS | CAR | CAV | CAU | 0.3° | 0.0° |
| NAS | CAR | CAV | HAV | 179.7° | 180.0° |
| CAR | NAS | NAT | CAU | 0.2° | 0.0° |
| CAR | NAS | NAT | HAT | 125.0° | 180.0° |
| CAV | CAU | CAW | NAT | 179.7° | 179.9° |
| CAV | CAU | CAW | HAW1 | 54.7° | 168.2° |
| CAV | CAU | CAW | HAW2 | 54.7° | 47.7° |
| CAV | CAU | CAW | HAW3 | 180.0° | 71.2° |
| CAV | CAU | NAT | NAS | 0.4° | 0.1° |
| CAV | CAU | NAT | HAT | 124.8° | 180.0° |
| HAV | CAV | CAU | CAW | 0.7° | 0.1° |
| HAV | CAV | CAU | NAT | 179.5° | 179.9° |
| CAU | CAW | HAW1 | HAW2 | 112.0° | 123.3° |
| CAU | CAW | HAW1 | HAW3 | 135.9° | 123.3° |
| CAU | CAW | HAW2 | HAW3 | 135.9° | 122.7° |
| CAW | CAU | NAT | NAS | 179.3° | 180.0° |
| CAW | CAU | NAT | HAT | 55.4° | 0.1° |
| NAT | CAU | CAW | HAW1 | 125.0° | 11.6° |
| NAT | CAU | CAW | HAW2 | 125.6° | 132.1° |
| NAT | CAU | CAW | HAW3 | 0.3° | 108.9° |
| CAU | NAT | NAS | HAT | 125.3° | 179.9° |
| HAW1 | CAW | HAW2 | HAW3 | 112.0° | 114.6° |
