KOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C | sing | 1.43Å | 1.44Å | |
| C | C3 | sing | 1.54Å | 1.52Å | |
| C | C1 | sing | 1.55Å | 1.52Å | |
| C3 | O5 | sing | 1.44Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| O6 | C4 | sing | 1.43Å | 1.42Å | |
| O5 | C2 | sing | 1.44Å | 1.41Å | |
| O4 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C2 | O7 | sing | 1.43Å | 1.40Å | |
| O8 | C6 | sing | 1.43Å | 1.43Å | |
| O7 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| O10 | C8 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | O9 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | O11 | sing | 1.43Å | 1.45Å | |
| O11 | P1 | sing | 1.61Å | 1.63Å | |
| P1 | O12 | doub | 1.48Å | 1.48Å | |
| P1 | O13 | sing | 1.61Å | 1.54Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O10 | H24 | sing | 0.97Å | 0.95Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å | |
| O8 | H22 | sing | 0.97Å | 0.95Å | |
| O9 | H23 | sing | 0.97Å | 0.95Å | |
| P1 | O14 | sing | 1.61Å | 1.67Å | |
| O14 | H10 | sing | 0.97Å | 0.95Å | |
| O13 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C | C3 | 107.3° | 110.5° |
| O3 | C | C1 | 112.8° | 110.5° |
| C | O3 | H7 | 109.5° | 114.0° |
| O3 | C | H | 112.2° | 110.4° |
| C3 | C | C1 | 102.0° | 104.1° |
| C | C3 | O5 | 104.0° | 104.8° |
| C | C3 | C4 | 116.0° | 110.4° |
| C | C3 | H3 | 109.6° | 110.4° |
| C3 | C | H | 111.0° | 110.5° |
| C | C1 | O4 | 108.8° | 110.6° |
| C | C1 | C2 | 102.1° | 104.1° |
| C | C1 | H1 | 110.4° | 110.5° |
| C1 | C | H | 111.0° | 110.6° |
| O5 | C3 | C4 | 106.6° | 110.4° |
| C3 | O5 | C2 | 110.8° | 105.2° |
| O5 | C3 | H3 | 110.6° | 110.4° |
| C3 | C4 | O6 | 113.4° | 109.5° |
| C3 | C4 | H17 | 108.5° | 109.5° |
| C3 | C4 | H18 | 108.5° | 109.5° |
| C4 | C3 | H3 | 109.8° | 110.3° |
| O6 | C4 | H17 | 108.5° | 109.4° |
| O6 | C4 | H18 | 108.5° | 109.5° |
| C4 | O6 | H19 | 109.5° | 114.1° |
| O5 | C2 | C1 | 106.4° | 104.8° |
| O5 | C2 | O7 | 112.2° | 110.3° |
| O5 | C2 | H2 | 111.7° | 110.4° |
| O4 | C1 | C2 | 112.9° | 110.5° |
| O4 | C1 | H1 | 111.9° | 110.5° |
| C1 | O4 | H16 | 109.5° | 114.1° |
| C1 | C2 | O7 | 104.3° | 110.4° |
| C2 | C1 | H1 | 110.3° | 110.5° |
| C1 | C2 | H2 | 110.0° | 110.4° |
| C2 | O7 | C5 | 119.4° | 114.1° |
| O7 | C2 | H2 | 111.9° | 110.4° |
| O8 | C6 | C5 | 110.2° | 109.5° |
| O8 | C6 | C7 | 110.4° | 109.5° |
| O8 | C6 | H4 | 107.8° | 109.5° |
| C6 | O8 | H22 | 109.5° | 114.0° |
| O7 | C5 | C6 | 103.9° | 109.5° |
| O7 | C5 | H20 | 110.8° | 109.5° |
| O7 | C5 | H21 | 110.9° | 109.4° |
| C5 | C6 | C7 | 114.9° | 109.5° |
| C6 | C5 | H20 | 110.8° | 109.5° |
| C6 | C5 | H21 | 110.8° | 109.4° |
| C5 | C6 | H4 | 106.7° | 109.5° |
| O10 | C8 | C7 | 110.2° | 109.5° |
| O10 | C8 | C9 | 111.0° | 109.5° |
| O10 | C8 | H6 | 108.3° | 109.5° |
| C8 | O10 | H24 | 109.5° | 114.0° |
| C6 | C7 | C8 | 113.0° | 109.5° |
| C6 | C7 | O9 | 109.7° | 109.5° |
| C6 | C7 | H5 | 107.6° | 109.4° |
| C7 | C6 | H4 | 106.5° | 109.4° |
| C8 | C7 | O9 | 109.7° | 109.5° |
| C7 | C8 | C9 | 112.7° | 109.4° |
| C8 | C7 | H5 | 107.6° | 109.5° |
| C7 | C8 | H6 | 107.1° | 109.5° |
| O9 | C7 | H5 | 109.0° | 109.5° |
| C7 | O9 | H23 | 109.5° | 114.1° |
| C8 | C9 | O11 | 111.8° | 109.5° |
| C9 | C8 | H6 | 107.3° | 109.4° |
| C8 | C9 | H25 | 108.9° | 109.5° |
| C8 | C9 | H26 | 108.9° | 109.5° |
| C9 | O11 | P1 | 126.6° | 123.0° |
| O11 | C9 | H25 | 108.9° | 109.4° |
| O11 | C9 | H26 | 108.9° | 109.5° |
| O11 | P1 | O12 | 109.0° | 109.5° |
| O11 | P1 | O13 | 106.5° | 109.5° |
| O11 | P1 | O14 | 109.3° | 109.5° |
| O12 | P1 | O13 | 116.4° | 109.4° |
| O12 | P1 | O14 | 112.8° | 109.5° |
| O13 | P1 | O14 | 102.5° | 109.5° |
| P1 | O13 | H27 | 109.5° | 114.0° |
| H25 | C9 | H26 | 109.5° | 109.5° |
| H20 | C5 | H21 | 109.5° | 109.4° |
| H17 | C4 | H18 | 109.5° | 109.4° |
| P1 | O14 | H10 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C | C3 | C1 | 118.8° | 118.6° |
| O3 | C | C3 | H | 122.9° | 122.6° |
| O3 | C | C1 | H | 126.9° | 122.6° |
| O3 | C | C3 | O5 | 83.5° | 142.6° |
| O3 | C | C3 | C4 | 159.8° | 98.5° |
| O3 | C | C1 | O4 | 41.5° | 0.1° |
| O3 | C | C1 | C2 | 78.0° | 118.6° |
| O3 | C | C1 | H1 | 164.7° | 122.7° |
| O3 | C | C3 | H3 | 34.8° | 23.7° |
| C3 | C | C1 | H | 118.4° | 118.7° |
| C | C3 | O5 | C4 | 123.1° | 118.8° |
| C | C3 | O5 | H3 | 117.6° | 118.9° |
| C | C3 | C4 | H3 | 124.9° | 122.3° |
| C | C3 | C4 | O6 | 58.7° | 178.1° |
| C | C3 | O5 | C2 | 20.1° | 40.5° |
| C3 | C | C1 | O4 | 156.3° | 118.7° |
| C3 | C | C1 | C2 | 36.8° | 0.0° |
| C3 | C | C1 | H1 | 80.5° | 118.6° |
| C | C3 | C4 | H17 | 61.9° | 58.1° |
| C | C3 | C4 | H18 | 179.2° | 61.8° |
| C3 | C | O3 | H7 | 180.0° | 180.0° |
| C1 | C | C3 | O5 | 35.3° | 24.0° |
| C1 | C | C3 | C4 | 81.4° | 142.8° |
| C | C1 | C2 | O5 | 25.7° | 24.0° |
| C | C1 | O4 | C2 | 112.6° | 114.7° |
| C | C1 | O4 | H1 | 122.3° | 122.7° |
| C | C1 | C2 | H1 | 117.4° | 118.6° |
| C | C1 | C2 | O7 | 144.5° | 142.8° |
| C | C1 | O4 | H16 | 180.0° | 176.2° |
| C1 | C | C3 | H3 | 153.6° | 94.9° |
| C1 | C | O3 | H7 | 68.4° | 65.4° |
| C | C1 | C2 | H2 | 95.4° | 94.8° |
| O5 | C3 | C4 | H3 | 119.9° | 122.3° |
| O5 | C3 | C4 | O6 | 173.9° | 66.5° |
| C3 | O5 | C2 | C1 | 3.7° | 40.5° |
| C3 | O5 | C2 | O7 | 117.1° | 159.4° |
| O5 | C3 | C4 | H17 | 53.3° | 173.5° |
| O5 | C3 | C4 | H18 | 65.6° | 53.6° |
| C3 | O5 | C2 | H2 | 116.4° | 78.4° |
| O5 | C3 | C | H | 153.6° | 94.8° |
| C3 | C4 | O6 | H17 | 120.6° | 120.0° |
| C3 | C4 | O6 | H18 | 120.6° | 120.0° |
| C4 | C3 | O5 | C2 | 103.0° | 159.3° |
| C3 | C4 | H17 | H18 | 118.2° | 120.0° |
| C4 | C3 | C | H | 36.9° | 24.0° |
| C3 | C4 | O6 | H19 | 180.0° | 180.0° |
| O6 | C4 | H17 | H18 | 118.2° | 120.0° |
| O6 | C4 | C3 | H3 | 66.2° | 55.8° |
| O5 | C2 | C1 | O4 | 142.3° | 142.8° |
| O5 | C2 | C1 | O7 | 118.8° | 118.8° |
| O5 | C2 | C1 | H2 | 121.1° | 118.8° |
| O5 | C2 | O7 | H2 | 126.4° | 122.2° |
| O5 | C2 | O7 | C5 | 96.4° | 69.6° |
| O5 | C2 | C1 | H1 | 91.7° | 94.6° |
| C2 | O5 | C3 | H3 | 137.6° | 78.4° |
| O4 | C1 | C2 | H1 | 126.0° | 122.6° |
| O4 | C1 | C2 | O7 | 98.9° | 98.4° |
| O4 | C1 | C2 | H2 | 21.2° | 23.9° |
| O4 | C1 | C | H | 85.4° | 122.6° |
| C1 | C2 | O7 | H2 | 118.9° | 122.4° |
| C1 | C2 | O7 | C5 | 148.9° | 175.0° |
| C2 | C1 | O4 | H16 | 67.4° | 61.5° |
| C2 | C1 | C | H | 155.1° | 118.7° |
| C2 | O7 | C5 | C6 | 100.6° | 180.0° |
| O7 | C2 | C1 | H1 | 27.1° | 24.2° |
| C2 | O7 | C5 | H20 | 140.3° | 59.9° |
| C2 | O7 | C5 | H21 | 18.5° | 60.0° |
| O8 | C6 | C5 | O7 | 73.8° | 65.0° |
| O8 | C6 | C5 | C7 | 125.4° | 120.0° |
| O8 | C6 | C5 | H4 | 116.7° | 120.0° |
| O8 | C6 | C7 | H4 | 116.8° | 120.0° |
| O8 | C6 | C7 | C8 | 49.9° | 60.0° |
| O8 | C6 | C7 | O9 | 172.6° | 180.0° |
| O8 | C6 | C7 | H5 | 68.8° | 60.0° |
| O8 | C6 | C5 | H20 | 167.1° | 55.0° |
| O8 | C6 | C5 | H21 | 45.3° | 175.0° |
| O7 | C5 | C6 | H20 | 119.1° | 120.1° |
| O7 | C5 | C6 | H21 | 119.1° | 119.9° |
| O7 | C5 | C6 | C7 | 160.8° | 175.0° |
| O7 | C5 | H20 | H21 | 122.6° | 120.0° |
| O7 | C5 | C6 | H4 | 42.9° | 55.0° |
| C5 | O7 | C2 | H2 | 30.0° | 52.7° |
| C5 | C6 | C7 | H4 | 117.9° | 120.0° |
| C5 | C6 | C7 | C8 | 175.2° | 180.0° |
| C5 | C6 | C7 | O9 | 62.0° | 60.0° |
| C5 | C6 | C7 | H5 | 56.5° | 60.0° |
| C6 | C5 | H20 | H21 | 122.6° | 120.0° |
| C5 | C6 | O8 | H22 | 180.0° | 60.0° |
| O10 | C8 | C7 | C6 | 72.7° | 60.0° |
| O10 | C8 | C7 | C9 | 124.7° | 120.0° |
| O10 | C8 | C7 | H6 | 117.6° | 120.1° |
| O10 | C8 | C7 | O9 | 164.5° | 180.0° |
| O10 | C8 | C9 | H6 | 118.2° | 120.0° |
| O10 | C8 | C9 | O11 | 123.6° | 65.0° |
| O10 | C8 | C7 | H5 | 46.0° | 60.0° |
| O10 | C8 | C9 | H25 | 116.1° | 175.0° |
| O10 | C8 | C9 | H26 | 3.3° | 55.0° |
| C6 | C7 | C8 | O9 | 122.8° | 120.0° |
| C6 | C7 | C8 | H5 | 118.7° | 120.0° |
| C6 | C7 | O9 | H5 | 117.7° | 120.0° |
| C6 | C7 | C8 | C9 | 162.6° | 180.0° |
| C6 | C7 | C8 | H6 | 44.9° | 60.1° |
| C7 | C6 | C5 | H20 | 41.7° | 65.0° |
| C7 | C6 | C5 | H21 | 80.1° | 55.0° |
| C7 | C6 | O8 | H22 | 52.1° | 60.0° |
| C6 | C7 | O9 | H23 | 180.0° | 59.9° |
| C8 | C7 | O9 | H5 | 117.6° | 120.1° |
| C7 | C8 | C9 | H6 | 117.6° | 120.0° |
| C7 | C8 | C9 | O11 | 112.2° | 175.0° |
| C7 | C8 | C9 | H25 | 8.2° | 55.0° |
| C7 | C8 | C9 | H26 | 127.5° | 65.0° |
| C8 | C7 | C6 | H4 | 66.9° | 60.0° |
| C7 | C8 | O10 | H24 | 180.0° | 60.0° |
| C8 | C7 | O9 | H23 | 55.3° | 60.0° |
| O9 | C7 | C8 | C9 | 39.9° | 60.0° |
| O9 | C7 | C8 | H6 | 77.9° | 59.9° |
| O9 | C7 | C6 | H4 | 55.9° | 60.0° |
| C8 | C9 | O11 | H25 | 120.3° | 120.0° |
| C8 | C9 | O11 | H26 | 120.4° | 120.0° |
| C8 | C9 | O11 | P1 | 153.2° | 180.0° |
| C9 | C8 | C7 | H5 | 78.6° | 60.0° |
| C8 | C9 | H25 | H26 | 118.9° | 120.0° |
| C9 | C8 | O10 | H24 | 54.3° | 60.0° |
| C9 | O11 | P1 | O12 | 177.3° | 55.0° |
| C9 | O11 | P1 | O13 | 51.0° | 175.0° |
| O11 | C9 | C8 | H6 | 5.5° | 55.0° |
| O11 | C9 | H25 | H26 | 118.9° | 120.0° |
| C9 | O11 | P1 | O14 | 59.0° | 65.0° |
| O11 | P1 | O12 | O13 | 120.3° | 120.0° |
| O11 | P1 | O12 | O14 | 121.6° | 120.1° |
| O11 | P1 | O13 | O14 | 114.8° | 120.1° |
| P1 | O11 | C9 | H25 | 32.8° | 60.0° |
| P1 | O11 | C9 | H26 | 86.5° | 60.0° |
| O11 | P1 | O14 | H10 | 121.4° | 60.0° |
| O11 | P1 | O13 | H27 | 121.7° | 180.0° |
| O12 | P1 | O13 | O14 | 123.6° | 120.0° |
| O12 | P1 | O14 | H10 | 0.0° | 180.0° |
| O12 | P1 | O13 | H27 | 0.0° | 60.0° |
| O13 | P1 | O14 | H10 | 126.0° | 60.1° |
| H5 | C7 | C8 | H6 | 163.6° | 179.9° |
| H5 | C7 | C6 | H4 | 174.4° | 180.0° |
| H5 | C7 | O9 | H23 | 62.3° | 179.9° |
| H6 | C8 | C9 | H25 | 125.8° | 64.9° |
| H6 | C8 | C9 | H26 | 114.9° | 175.0° |
| H6 | C8 | O10 | H24 | 63.2° | 180.0° |
| H1 | C1 | O4 | H16 | 57.8° | 61.1° |
| H1 | C1 | C2 | H2 | 147.2° | 146.5° |
| H1 | C1 | C | H | 37.8° | 0.1° |
| H20 | C5 | C6 | H4 | 76.1° | 175.0° |
| H21 | C5 | C6 | H4 | 162.1° | 65.0° |
| H4 | C6 | O8 | H22 | 63.9° | 179.9° |
| H17 | C4 | C3 | H3 | 173.2° | 64.2° |
| H17 | C4 | O6 | H19 | 59.5° | 60.0° |
| H18 | C4 | C3 | H3 | 54.3° | 175.8° |
| H18 | C4 | O6 | H19 | 59.4° | 60.0° |
| H3 | C3 | C | H | 88.1° | 146.3° |
| H7 | O3 | C | H | 57.8° | 57.4° |
| O14 | P1 | O13 | H27 | 123.6° | 59.9° |
