QE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAE | CAR | sing | 1.35Å | 1.35Å | |
| CAR | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAF | sing | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAW | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| OAD | CAQ | doub | 1.22Å | 1.24Å | |
| CAW | CAQ | sing | 1.47Å | 1.51Å | |
| CAW | CAV | doub | 1.40Å | 1.40Å | Aromatic |
| CAI | CAV | sing | 1.39Å | 1.38Å | Aromatic |
| CAQ | OAA | sing | 1.35Å | 1.25Å | |
| CAV | NAP | sing | 1.39Å | 1.34Å | |
| NAP | SAX | sing | 1.66Å | 1.71Å | |
| CAH | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAT | sing | 1.39Å | 1.38Å | Aromatic |
| CAG | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| OAC | SAX | doub | 1.42Å | 1.49Å | |
| SAX | CAS | sing | 1.76Å | 1.75Å | |
| SAX | OAB | doub | 1.42Å | 1.46Å | |
| CAN | CAT | sing | 1.51Å | 1.53Å | |
| CAN | CAL | sing | 1.53Å | 1.53Å | |
| CAT | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAM | CAL | sing | 1.53Å | 1.52Å | |
| CAM | CAO | sing | 1.53Å | 1.52Å | |
| CAU | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| CAU | CAO | sing | 1.51Å | 1.50Å | |
| CAK | H1 | sing | 1.08Å | 1.08Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| NAP | H12 | sing | 0.97Å | 1.00Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å | |
| CAJ | H15 | sing | 1.08Å | 1.08Å | |
| OAA | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAE | CAR | CAJ | 120.7° | 119.8° |
| FAE | CAR | CAF | 120.5° | 119.9° |
| CAJ | CAR | CAF | 118.8° | 120.3° |
| CAR | CAJ | CAW | 120.3° | 119.9° |
| CAR | CAJ | H15 | 119.8° | 120.1° |
| CAR | CAF | CAI | 120.4° | 120.4° |
| CAR | CAF | H14 | 119.8° | 119.8° |
| CAJ | CAW | CAQ | 116.8° | 120.2° |
| CAJ | CAW | CAV | 121.0° | 119.6° |
| CAW | CAJ | H15 | 119.9° | 120.0° |
| CAF | CAI | CAV | 122.0° | 120.1° |
| CAF | CAI | H13 | 119.0° | 119.9° |
| CAI | CAF | H14 | 119.8° | 119.8° |
| OAD | CAQ | CAW | 116.0° | 120.0° |
| OAD | CAQ | OAA | 125.0° | 120.0° |
| CAQ | CAW | CAV | 121.7° | 120.2° |
| CAW | CAQ | OAA | 119.0° | 120.0° |
| CAW | CAV | CAI | 117.2° | 119.7° |
| CAW | CAV | NAP | 121.7° | 120.1° |
| CAI | CAV | NAP | 120.3° | 120.2° |
| CAV | CAI | H13 | 119.0° | 120.0° |
| CAQ | OAA | H16 | 109.5° | 117.0° |
| CAV | NAP | SAX | 120.3° | 120.0° |
| CAV | NAP | H12 | 106.7° | 120.0° |
| NAP | SAX | OAC | 109.8° | 106.4° |
| NAP | SAX | CAS | 107.1° | 107.2° |
| NAP | SAX | OAB | 107.9° | 106.4° |
| SAX | NAP | H12 | 106.7° | 120.0° |
| CAG | CAH | CAT | 119.5° | 120.5° |
| CAH | CAG | CAS | 121.3° | 119.8° |
| CAG | CAH | H10 | 120.2° | 119.7° |
| CAH | CAG | H11 | 119.4° | 120.1° |
| CAH | CAT | CAN | 117.1° | 117.7° |
| CAH | CAT | CAU | 118.9° | 119.7° |
| CAT | CAH | H10 | 120.3° | 119.7° |
| CAG | CAS | SAX | 116.1° | 120.1° |
| CAG | CAS | CAK | 118.7° | 119.8° |
| CAS | CAG | H11 | 119.3° | 120.1° |
| OAC | SAX | CAS | 105.7° | 106.4° |
| OAC | SAX | OAB | 108.4° | 123.1° |
| CAS | SAX | OAB | 117.7° | 106.4° |
| SAX | CAS | CAK | 123.8° | 120.1° |
| CAT | CAN | CAL | 110.6° | 110.5° |
| CAN | CAT | CAU | 124.0° | 122.6° |
| CAT | CAN | H8 | 109.2° | 109.2° |
| CAT | CAN | H9 | 109.2° | 109.3° |
| CAN | CAL | CAM | 112.4° | 108.4° |
| CAN | CAL | H6 | 108.7° | 109.7° |
| CAN | CAL | H7 | 108.7° | 109.7° |
| CAL | CAN | H8 | 109.2° | 109.2° |
| CAL | CAN | H9 | 109.2° | 109.3° |
| CAT | CAU | CAK | 121.3° | 119.8° |
| CAT | CAU | CAO | 122.1° | 122.5° |
| CAS | CAK | CAU | 120.0° | 120.5° |
| CAS | CAK | H1 | 120.0° | 119.8° |
| CAL | CAM | CAO | 110.6° | 108.3° |
| CAL | CAM | H4 | 109.2° | 109.7° |
| CAL | CAM | H5 | 109.2° | 109.7° |
| CAM | CAL | H6 | 108.7° | 109.7° |
| CAM | CAL | H7 | 108.7° | 109.6° |
| CAM | CAO | CAU | 108.8° | 110.6° |
| CAM | CAO | H2 | 109.7° | 109.2° |
| CAM | CAO | H3 | 109.7° | 109.2° |
| CAO | CAM | H4 | 109.2° | 109.7° |
| CAO | CAM | H5 | 109.2° | 109.7° |
| CAK | CAU | CAO | 116.6° | 117.7° |
| CAU | CAK | H1 | 120.0° | 119.8° |
| CAU | CAO | H2 | 109.6° | 109.2° |
| CAU | CAO | H3 | 109.7° | 109.3° |
| H2 | CAO | H3 | 109.4° | 109.3° |
| H4 | CAM | H5 | 109.5° | 109.7° |
| H6 | CAL | H7 | 109.5° | 109.7° |
| H8 | CAN | H9 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAE | CAR | CAJ | CAF | 176.8° | 179.8° |
| FAE | CAR | CAJ | CAW | 179.8° | 180.0° |
| FAE | CAR | CAF | CAI | 175.8° | 179.7° |
| FAE | CAR | CAF | H14 | 4.2° | 0.2° |
| FAE | CAR | CAJ | H15 | 0.2° | 0.2° |
| CAR | CAJ | CAW | H15 | 180.0° | 179.8° |
| CAJ | CAR | CAF | CAI | 1.0° | 0.0° |
| CAR | CAJ | CAW | CAQ | 178.1° | 180.0° |
| CAR | CAJ | CAW | CAV | 6.7° | 0.5° |
| CAJ | CAR | CAF | H14 | 179.0° | 180.0° |
| CAF | CAR | CAJ | CAW | 3.5° | 0.2° |
| CAR | CAF | CAI | H14 | 180.0° | 179.9° |
| CAR | CAF | CAI | CAV | 2.3° | 0.1° |
| CAR | CAF | CAI | H13 | 177.7° | 179.9° |
| CAF | CAR | CAJ | H15 | 176.5° | 180.0° |
| CAJ | CAW | CAQ | OAD | 29.3° | 180.0° |
| CAJ | CAW | CAQ | CAV | 171.4° | 179.6° |
| CAJ | CAW | CAV | CAI | 5.2° | 0.5° |
| CAJ | CAW | CAQ | OAA | 148.6° | 0.1° |
| CAJ | CAW | CAV | NAP | 175.1° | 179.8° |
| CAF | CAI | CAV | CAW | 0.8° | 0.2° |
| CAF | CAI | CAV | H13 | 180.0° | 180.0° |
| CAF | CAI | CAV | NAP | 170.8° | 180.0° |
| OAD | CAQ | CAW | OAA | 177.9° | 179.9° |
| OAD | CAQ | CAW | CAV | 159.3° | 0.4° |
| OAD | CAQ | OAA | H16 | 0.0° | 0.0° |
| CAQ | CAW | CAV | CAI | 176.2° | 180.0° |
| CAQ | CAW | CAV | NAP | 13.9° | 0.2° |
| CAQ | CAW | CAJ | H15 | 1.9° | 0.2° |
| CAW | CAQ | OAA | H16 | 177.7° | 180.0° |
| CAW | CAV | CAI | NAP | 170.1° | 179.8° |
| CAV | CAW | CAQ | OAA | 22.8° | 179.5° |
| CAW | CAV | NAP | SAX | 112.3° | 144.5° |
| CAW | CAV | NAP | H12 | 126.2° | 35.5° |
| CAW | CAV | CAI | H13 | 179.2° | 179.8° |
| CAV | CAW | CAJ | H15 | 173.3° | 179.7° |
| CAI | CAV | NAP | SAX | 57.4° | 35.7° |
| CAI | CAV | NAP | H12 | 64.2° | 144.3° |
| CAV | CAI | CAF | H14 | 177.7° | 180.0° |
| CAV | NAP | SAX | H12 | 121.5° | 180.0° |
| CAV | NAP | SAX | OAC | 48.7° | 173.8° |
| CAV | NAP | SAX | CAS | 65.7° | 60.2° |
| CAV | NAP | SAX | OAB | 166.7° | 53.3° |
| NAP | CAV | CAI | H13 | 9.2° | 0.1° |
| NAP | SAX | CAS | CAG | 96.6° | 90.0° |
| NAP | SAX | OAC | CAS | 115.3° | 114.1° |
| NAP | SAX | OAC | OAB | 117.7° | 123.0° |
| NAP | SAX | CAS | OAB | 121.7° | 113.6° |
| NAP | SAX | CAS | CAK | 69.8° | 90.5° |
| CAG | CAH | CAT | H10 | 180.0° | 179.7° |
| CAH | CAG | CAS | H11 | 180.0° | 179.8° |
| CAH | CAG | CAS | SAX | 172.7° | 179.9° |
| CAG | CAH | CAT | CAN | 179.8° | 179.7° |
| CAG | CAH | CAT | CAU | 0.3° | 0.2° |
| CAH | CAG | CAS | CAK | 5.6° | 0.6° |
| CAT | CAH | CAG | CAS | 2.5° | 0.3° |
| CAH | CAT | CAN | CAU | 179.5° | 179.9° |
| CAH | CAT | CAN | CAL | 173.9° | 162.4° |
| CAH | CAT | CAU | CAK | 1.2° | 0.2° |
| CAH | CAT | CAU | CAO | 179.6° | 179.6° |
| CAH | CAT | CAN | H8 | 66.0° | 42.2° |
| CAH | CAT | CAN | H9 | 53.7° | 77.3° |
| CAT | CAH | CAG | H11 | 177.5° | 179.9° |
| CAG | CAS | SAX | OAC | 20.5° | 23.6° |
| CAG | CAS | SAX | CAK | 166.4° | 179.5° |
| CAG | CAS | SAX | OAB | 141.7° | 156.4° |
| CAG | CAS | CAK | CAU | 6.4° | 0.6° |
| CAG | CAS | CAK | H1 | 173.6° | 179.7° |
| CAS | CAG | CAH | H10 | 177.5° | 180.0° |
| OAC | SAX | CAS | OAB | 121.2° | 132.9° |
| OAC | SAX | CAS | CAK | 173.1° | 155.9° |
| OAC | SAX | NAP | H12 | 72.9° | 6.3° |
| SAX | CAS | CAK | CAU | 172.5° | 179.9° |
| SAX | CAS | CAK | H1 | 7.5° | 0.2° |
| SAX | CAS | CAG | H11 | 7.3° | 0.1° |
| CAS | SAX | NAP | H12 | 172.8° | 119.8° |
| OAB | SAX | CAS | CAK | 51.9° | 23.0° |
| OAB | SAX | NAP | H12 | 45.1° | 126.6° |
| CAT | CAN | CAL | H8 | 120.2° | 120.2° |
| CAT | CAN | CAL | H9 | 120.2° | 120.3° |
| CAT | CAN | CAL | CAM | 37.5° | 51.2° |
| CAN | CAT | CAU | CAK | 179.3° | 179.7° |
| CAN | CAT | CAU | CAO | 1.0° | 0.6° |
| CAT | CAN | CAL | H6 | 158.0° | 68.7° |
| CAT | CAN | CAL | H7 | 82.9° | 170.8° |
| CAT | CAN | H8 | H9 | 119.5° | 119.5° |
| CAN | CAT | CAH | H10 | 0.2° | 0.6° |
| CAL | CAN | CAT | CAU | 5.6° | 17.7° |
| CAN | CAL | CAM | H6 | 120.4° | 119.8° |
| CAN | CAL | CAM | H7 | 120.5° | 119.7° |
| CAN | CAL | CAM | CAO | 65.2° | 69.9° |
| CAN | CAL | CAM | H4 | 55.0° | 170.4° |
| CAN | CAL | CAM | H5 | 174.7° | 49.8° |
| CAN | CAL | H6 | H7 | 118.7° | 120.5° |
| CAL | CAN | H8 | H9 | 119.5° | 119.5° |
| CAT | CAU | CAK | CAS | 4.3° | 0.2° |
| CAT | CAU | CAO | CAM | 23.7° | 17.7° |
| CAT | CAU | CAK | CAO | 178.4° | 179.8° |
| CAT | CAU | CAK | H1 | 175.7° | 179.9° |
| CAT | CAU | CAO | H2 | 143.6° | 102.6° |
| CAT | CAU | CAO | H3 | 96.2° | 137.9° |
| CAU | CAT | CAN | H8 | 114.6° | 137.9° |
| CAU | CAT | CAN | H9 | 125.8° | 102.6° |
| CAU | CAT | CAH | H10 | 179.7° | 179.6° |
| CAS | CAK | CAU | H1 | 180.0° | 179.7° |
| CAS | CAK | CAU | CAO | 177.2° | 180.0° |
| CAK | CAS | CAG | H11 | 174.5° | 179.6° |
| CAL | CAM | CAO | H4 | 120.2° | 119.7° |
| CAL | CAM | CAO | H5 | 120.2° | 119.7° |
| CAL | CAM | CAO | CAU | 55.2° | 51.1° |
| CAL | CAM | CAO | H2 | 175.1° | 69.2° |
| CAL | CAM | CAO | H3 | 64.7° | 171.4° |
| CAL | CAM | H4 | H5 | 119.5° | 120.6° |
| CAM | CAL | H6 | H7 | 118.7° | 120.5° |
| CAM | CAL | CAN | H8 | 82.6° | 171.4° |
| CAM | CAL | CAN | H9 | 157.7° | 69.2° |
| CAM | CAO | CAU | CAK | 154.7° | 162.6° |
| CAM | CAO | CAU | H2 | 119.9° | 120.3° |
| CAM | CAO | CAU | H3 | 119.9° | 120.3° |
| CAM | CAO | H2 | H3 | 120.3° | 119.4° |
| CAO | CAM | H4 | H5 | 119.5° | 120.6° |
| CAO | CAM | CAL | H6 | 174.4° | 49.9° |
| CAO | CAM | CAL | H7 | 55.3° | 170.4° |
| CAK | CAU | CAO | H2 | 34.8° | 77.1° |
| CAK | CAU | CAO | H3 | 85.4° | 42.3° |
| CAO | CAU | CAK | H1 | 2.7° | 0.3° |
| CAU | CAO | H2 | H3 | 120.3° | 119.5° |
| CAU | CAO | CAM | H4 | 65.0° | 170.8° |
| CAU | CAO | CAM | H5 | 175.4° | 68.6° |
| H2 | CAO | CAM | H4 | 54.9° | 50.5° |
| H2 | CAO | CAM | H5 | 64.7° | 171.1° |
| H3 | CAO | CAM | H4 | 175.1° | 68.9° |
| H3 | CAO | CAM | H5 | 55.5° | 51.7° |
| H4 | CAM | CAL | H6 | 65.5° | 69.8° |
| H4 | CAM | CAL | H7 | 175.4° | 50.7° |
| H5 | CAM | CAL | H6 | 54.2° | 169.6° |
| H5 | CAM | CAL | H7 | 64.9° | 69.9° |
| H6 | CAL | CAN | H8 | 37.8° | 51.6° |
| H6 | CAL | CAN | H9 | 81.8° | 171.0° |
| H7 | CAL | CAN | H8 | 156.9° | 68.9° |
| H7 | CAL | CAN | H9 | 37.3° | 50.5° |
| H10 | CAH | CAG | H11 | 2.5° | 0.2° |
| H13 | CAI | CAF | H14 | 2.3° | 0.0° |
