6KS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | CAQ | sing | 1.53Å | 1.52Å | |
| CAQ | CAP | sing | 1.53Å | 1.53Å | |
| CAP | CAO | sing | 1.53Å | 1.52Å | |
| CAO | CAN | sing | 1.53Å | 1.52Å | |
| CAN | CAM | sing | 1.53Å | 1.52Å | |
| CAM | CAL | sing | 1.53Å | 1.54Å | |
| CAL | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | O5 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | F2 | sing | 1.40Å | 1.30Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| CAR | H6 | sing | 1.09Å | 1.10Å | |
| CAR | H7 | sing | 1.09Å | 1.10Å | |
| CAR | H8 | sing | 1.09Å | 1.10Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| CAL | H19 | sing | 1.09Å | 1.10Å | |
| CAL | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAQ | CAP | 110.3° | 109.5° |
| CAQ | CAR | H6 | 109.5° | 109.5° |
| CAQ | CAR | H7 | 109.5° | 109.5° |
| CAQ | CAR | H8 | 109.5° | 109.4° |
| CAR | CAQ | H9 | 109.3° | 109.5° |
| CAR | CAQ | H10 | 109.3° | 109.5° |
| CAQ | CAP | CAO | 108.7° | 109.5° |
| CAP | CAQ | H9 | 109.3° | 109.5° |
| CAP | CAQ | H10 | 109.3° | 109.5° |
| CAQ | CAP | H11 | 109.7° | 109.5° |
| CAQ | CAP | H12 | 109.7° | 109.5° |
| CAP | CAO | CAN | 110.8° | 109.5° |
| CAO | CAP | H11 | 109.7° | 109.4° |
| CAO | CAP | H12 | 109.7° | 109.5° |
| CAP | CAO | H13 | 109.1° | 109.5° |
| CAP | CAO | H14 | 109.1° | 109.5° |
| CAO | CAN | CAM | 108.5° | 109.5° |
| CAN | CAO | H13 | 109.1° | 109.5° |
| CAN | CAO | H14 | 109.1° | 109.5° |
| CAO | CAN | H15 | 109.7° | 109.5° |
| CAO | CAN | H16 | 109.7° | 109.5° |
| CAN | CAM | CAL | 111.1° | 109.5° |
| CAM | CAN | H15 | 109.7° | 109.4° |
| CAM | CAN | H16 | 109.7° | 109.5° |
| CAN | CAM | H17 | 109.1° | 109.5° |
| CAN | CAM | H18 | 109.1° | 109.5° |
| CAM | CAL | O1 | 105.3° | 109.5° |
| CAL | CAM | H17 | 109.1° | 109.4° |
| CAL | CAM | H18 | 109.1° | 109.5° |
| CAM | CAL | H19 | 110.5° | 109.4° |
| CAM | CAL | H20 | 110.5° | 109.4° |
| CAL | O1 | C1 | 117.2° | 114.0° |
| O1 | CAL | H19 | 110.5° | 109.5° |
| O1 | CAL | H20 | 110.5° | 109.5° |
| O1 | C1 | O5 | 112.4° | 109.5° |
| O1 | C1 | C2 | 107.6° | 109.5° |
| O1 | C1 | H1 | 109.2° | 109.5° |
| O5 | C1 | C2 | 110.9° | 109.4° |
| C1 | O5 | C5 | 112.8° | 114.1° |
| O5 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | C3 | 109.5° | 109.2° |
| C1 | C2 | F2 | 105.3° | 109.5° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| O5 | C5 | C6 | 107.8° | 109.5° |
| O5 | C5 | C4 | 110.3° | 109.4° |
| O5 | C5 | H5 | 109.6° | 109.5° |
| C6 | C5 | C4 | 112.3° | 109.4° |
| C5 | C6 | O6 | 109.4° | 109.4° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C4 | C3 | 108.7° | 109.2° |
| C5 | C4 | O4 | 109.8° | 109.5° |
| C5 | C4 | H4 | 109.1° | 109.6° |
| C4 | C5 | H5 | 108.4° | 109.4° |
| C3 | C2 | F2 | 113.9° | 109.5° |
| C2 | C3 | C4 | 110.1° | 109.0° |
| C2 | C3 | O3 | 111.2° | 109.5° |
| C2 | C3 | H3 | 107.7° | 109.6° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| F2 | C2 | H2 | 111.5° | 109.6° |
| C4 | C3 | O3 | 110.9° | 109.6° |
| C3 | C4 | O4 | 109.3° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| C4 | C3 | H3 | 107.8° | 109.5° |
| O3 | C3 | H3 | 109.0° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.1° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.5° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O4 | C4 | H4 | 110.8° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| H61 | C6 | H62 | 109.4° | 109.5° |
| H6 | CAR | H7 | 109.5° | 109.4° |
| H6 | CAR | H8 | 109.5° | 109.5° |
| H7 | CAR | H8 | 109.5° | 109.5° |
| H9 | CAQ | H10 | 109.5° | 109.5° |
| H11 | CAP | H12 | 109.4° | 109.5° |
| H13 | CAO | H14 | 109.5° | 109.5° |
| H15 | CAN | H16 | 109.5° | 109.5° |
| H17 | CAM | H18 | 109.4° | 109.5° |
| H19 | CAL | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAQ | CAP | H9 | 120.1° | 120.0° |
| CAR | CAQ | CAP | H10 | 120.1° | 120.0° |
| CAR | CAQ | CAP | CAO | 174.1° | NaN° |
| CAQ | CAR | H6 | H7 | 120.0° | 120.0° |
| CAQ | CAR | H6 | H8 | 120.0° | 120.0° |
| CAQ | CAR | H7 | H8 | 120.0° | 120.0° |
| CAR | CAQ | H9 | H10 | 119.6° | 120.0° |
| CAR | CAQ | CAP | H11 | 54.2° | 60.0° |
| CAR | CAQ | CAP | H12 | 66.0° | 60.0° |
| CAQ | CAP | CAO | H11 | 119.9° | 120.0° |
| CAQ | CAP | CAO | H12 | 119.9° | 120.0° |
| CAQ | CAP | CAO | CAN | 154.6° | NaN° |
| CAP | CAQ | CAR | H6 | 180.0° | 180.0° |
| CAP | CAQ | CAR | H7 | 60.0° | 60.0° |
| CAP | CAQ | CAR | H8 | 60.0° | 60.0° |
| CAP | CAQ | H9 | H10 | 119.6° | 120.0° |
| CAQ | CAP | H11 | H12 | 120.4° | 120.0° |
| CAQ | CAP | CAO | H13 | 34.4° | 60.0° |
| CAQ | CAP | CAO | H14 | 85.2° | 60.0° |
| CAP | CAO | CAN | H13 | 120.2° | 120.0° |
| CAP | CAO | CAN | H14 | 120.2° | 120.0° |
| CAP | CAO | CAN | CAM | 157.6° | 180.0° |
| CAO | CAP | CAQ | H9 | 65.8° | 60.0° |
| CAO | CAP | CAQ | H10 | 54.0° | 60.0° |
| CAO | CAP | H11 | H12 | 120.3° | 120.0° |
| CAP | CAO | H13 | H14 | 119.4° | 120.0° |
| CAP | CAO | CAN | H15 | 37.8° | 60.0° |
| CAP | CAO | CAN | H16 | 82.6° | 60.0° |
| CAO | CAN | CAM | H15 | 119.8° | 120.0° |
| CAO | CAN | CAM | H16 | 119.9° | 120.0° |
| CAO | CAN | CAM | CAL | 163.4° | 180.0° |
| CAN | CAO | CAP | H11 | 85.5° | 60.0° |
| CAN | CAO | CAP | H12 | 34.7° | 60.0° |
| CAN | CAO | H13 | H14 | 119.4° | 120.0° |
| CAO | CAN | H15 | H16 | 120.5° | 120.0° |
| CAO | CAN | CAM | H17 | 76.4° | 60.0° |
| CAO | CAN | CAM | H18 | 43.1° | 60.0° |
| CAN | CAM | CAL | H17 | 120.3° | 120.1° |
| CAN | CAM | CAL | H18 | 120.3° | 120.0° |
| CAN | CAM | CAL | O1 | 156.2° | 180.0° |
| CAM | CAN | CAO | H13 | 82.2° | 60.0° |
| CAM | CAN | CAO | H14 | 37.4° | 60.0° |
| CAM | CAN | H15 | H16 | 120.5° | 120.0° |
| CAN | CAM | H17 | H18 | 119.2° | 120.0° |
| CAN | CAM | CAL | H19 | 84.5° | 59.9° |
| CAN | CAM | CAL | H20 | 36.9° | 60.0° |
| CAM | CAL | O1 | H19 | 119.3° | 120.0° |
| CAM | CAL | O1 | H20 | 119.4° | 120.0° |
| CAM | CAL | O1 | C1 | 172.9° | 180.0° |
| CAL | CAM | CAN | H15 | 43.5° | 60.0° |
| CAL | CAM | CAN | H16 | 76.8° | 60.0° |
| CAL | CAM | H17 | H18 | 119.2° | 119.9° |
| CAM | CAL | H19 | H20 | 122.0° | 119.9° |
| CAL | O1 | C1 | O5 | 52.0° | 70.0° |
| CAL | O1 | C1 | C2 | 174.4° | 170.1° |
| O1 | CAL | CAM | H17 | 35.9° | 60.0° |
| O1 | CAL | CAM | H18 | 83.5° | 60.0° |
| O1 | CAL | H19 | H20 | 121.9° | 120.1° |
| CAL | O1 | C1 | H1 | 68.8° | 50.0° |
| O1 | C1 | O5 | C2 | 120.5° | 120.0° |
| O1 | C1 | O5 | H1 | 121.1° | 120.0° |
| O1 | C1 | C2 | H1 | 117.7° | 120.0° |
| O1 | C1 | O5 | C5 | 61.2° | 58.8° |
| O1 | C1 | C2 | C3 | 67.0° | 62.4° |
| O1 | C1 | C2 | F2 | 170.1° | 177.7° |
| C1 | O1 | CAL | H19 | 67.7° | 60.0° |
| C1 | O1 | CAL | H20 | 53.6° | 60.0° |
| O1 | C1 | C2 | H2 | 50.8° | 57.5° |
| O5 | C1 | C2 | H1 | 119.0° | 120.0° |
| C1 | O5 | C5 | C6 | 177.1° | 178.9° |
| C1 | O5 | C5 | C4 | 60.0° | 61.2° |
| O5 | C1 | C2 | C3 | 56.4° | 57.6° |
| O5 | C1 | C2 | F2 | 66.5° | 62.3° |
| C1 | O5 | C5 | H5 | 59.2° | 58.8° |
| O5 | C1 | C2 | H2 | 174.2° | 177.5° |
| C2 | C1 | O5 | C5 | 59.3° | 61.2° |
| C1 | C2 | C3 | F2 | 117.6° | 119.9° |
| C1 | C2 | C3 | H2 | 117.9° | 119.9° |
| C1 | C2 | F2 | H2 | 117.2° | 120.1° |
| C1 | C2 | C3 | C4 | 56.2° | 57.0° |
| C1 | C2 | C3 | O3 | 179.6° | 176.9° |
| C1 | C2 | C3 | H3 | 61.0° | 62.9° |
| O5 | C5 | C6 | C4 | 121.7° | 119.9° |
| O5 | C5 | C6 | H5 | 118.6° | 120.1° |
| O5 | C5 | C4 | H5 | 119.9° | 120.0° |
| O5 | C5 | C4 | C3 | 57.8° | 57.6° |
| O5 | C5 | C6 | O6 | 52.7° | 65.1° |
| O5 | C5 | C4 | O4 | 177.3° | 177.5° |
| O5 | C5 | C4 | H4 | 61.2° | 62.3° |
| O5 | C5 | C6 | H61 | 67.3° | 174.9° |
| O5 | C5 | C6 | H62 | 172.7° | 54.9° |
| C5 | O5 | C1 | H1 | 177.7° | 178.8° |
| C6 | C5 | C4 | H5 | 119.8° | 120.0° |
| C6 | C5 | C4 | C3 | 178.1° | 177.6° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 119.9° |
| C6 | C5 | C4 | O4 | 62.5° | 62.5° |
| C6 | C5 | C4 | H4 | 59.1° | 57.7° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 56.7° | 57.0° |
| C5 | C4 | C3 | O4 | 119.8° | 119.9° |
| C5 | C4 | C3 | H4 | 118.9° | 119.9° |
| C5 | C4 | C3 | O3 | 179.8° | 176.8° |
| C4 | C5 | C6 | O6 | 69.0° | 175.0° |
| C5 | C4 | O4 | H4 | 120.6° | 120.2° |
| C4 | C5 | C6 | H61 | 171.0° | 55.0° |
| C4 | C5 | C6 | H62 | 51.0° | 65.0° |
| C5 | C4 | C3 | H3 | 60.6° | 63.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.9° |
| C3 | C2 | F2 | H2 | 122.8° | 120.2° |
| C2 | C3 | C4 | O3 | 123.5° | 119.9° |
| C2 | C3 | C4 | H3 | 117.2° | 120.0° |
| C2 | C3 | O3 | H3 | 118.7° | 120.3° |
| C2 | C3 | C4 | O4 | 176.4° | 176.9° |
| C2 | C3 | C4 | H4 | 62.3° | 63.0° |
| C3 | C2 | C1 | H1 | 175.3° | 177.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.4° |
| F2 | C2 | C3 | C4 | 61.4° | 62.9° |
| F2 | C2 | C3 | O3 | 62.0° | 57.0° |
| F2 | C2 | C3 | H3 | 178.6° | 177.2° |
| F2 | C2 | C1 | H1 | 52.4° | 57.7° |
| C4 | C3 | O3 | H3 | 118.5° | 120.2° |
| C3 | C4 | O4 | H4 | 120.3° | 120.1° |
| C3 | C4 | C5 | H5 | 62.1° | 62.4° |
| C4 | C3 | C2 | H2 | 174.1° | 176.9° |
| C4 | C3 | O3 | HO3 | 57.1° | 180.0° |
| C3 | C4 | O4 | HO4 | 60.9° | 60.2° |
| O3 | C3 | C4 | O4 | 60.0° | 63.2° |
| O3 | C3 | C4 | H4 | 61.3° | 56.9° |
| O3 | C3 | C2 | H2 | 62.6° | 63.2° |
| O6 | C6 | C5 | H5 | 171.3° | 55.0° |
| O6 | C6 | H61 | H62 | 120.0° | 120.0° |
| O4 | C4 | C5 | H5 | 57.3° | 57.5° |
| O4 | C4 | C3 | H3 | 59.2° | 57.0° |
| H4 | C4 | C5 | H5 | 178.9° | 177.7° |
| H4 | C4 | C3 | H3 | 179.5° | 177.1° |
| H4 | C4 | O4 | HO4 | 59.4° | 59.9° |
| H5 | C5 | C6 | H61 | 51.3° | 65.0° |
| H5 | C5 | C6 | H62 | 68.7° | 175.0° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H3 | C3 | C2 | H2 | 56.8° | 57.0° |
| H3 | C3 | O3 | HO3 | 61.4° | 59.8° |
| H6 | CAR | H7 | H8 | 120.0° | 120.0° |
| H6 | CAR | CAQ | H9 | 59.9° | 59.9° |
| H6 | CAR | CAQ | H10 | 59.9° | 60.0° |
| H7 | CAR | CAQ | H9 | 60.1° | 60.0° |
| H7 | CAR | CAQ | H10 | 179.9° | 180.0° |
| H8 | CAR | CAQ | H9 | 179.9° | 180.0° |
| H8 | CAR | CAQ | H10 | 60.1° | 60.0° |
| H9 | CAQ | CAP | H11 | 174.4° | 180.0° |
| H9 | CAQ | CAP | H12 | 54.1° | 60.0° |
| H10 | CAQ | CAP | H11 | 65.9° | 60.0° |
| H10 | CAQ | CAP | H12 | 173.9° | 180.0° |
| H11 | CAP | CAO | H13 | 154.3° | 180.0° |
| H11 | CAP | CAO | H14 | 34.7° | 60.0° |
| H12 | CAP | CAO | H13 | 85.5° | 60.0° |
| H12 | CAP | CAO | H14 | 154.9° | NaN° |
| H13 | CAO | CAN | H15 | 157.9° | 180.0° |
| H13 | CAO | CAN | H16 | 37.6° | 60.0° |
| H14 | CAO | CAN | H15 | 82.4° | 60.0° |
| H14 | CAO | CAN | H16 | 157.2° | 180.0° |
| H15 | CAN | CAM | H17 | 163.8° | 180.0° |
| H15 | CAN | CAM | H18 | 76.7° | 60.0° |
| H16 | CAN | CAM | H17 | 43.5° | 60.0° |
| H16 | CAN | CAM | H18 | 163.0° | 180.0° |
| H17 | CAM | CAL | H19 | 155.2° | 180.0° |
| H17 | CAM | CAL | H20 | 83.4° | 60.1° |
| H18 | CAM | CAL | H19 | 35.8° | 60.1° |
| H18 | CAM | CAL | H20 | 157.1° | 180.0° |
| H1 | C1 | C2 | H2 | 66.9° | 62.5° |
