KKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | C7 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C13 | sing | 1.53Å | 1.56Å | |
| C4 | O5 | sing | 1.34Å | 1.26Å | |
| C4 | O6 | doub | 1.21Å | 1.26Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 110.1° | 109.5° |
| O1 | C2 | C7 | 109.2° | 109.5° |
| C2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 110.9° | 109.4° |
| C3 | C2 | C7 | 114.0° | 109.5° |
| C2 | C3 | C4 | 107.9° | 109.5° |
| C2 | C3 | C13 | 111.9° | 109.5° |
| C3 | C2 | H2 | 105.8° | 109.5° |
| C2 | C3 | H3 | 111.1° | 109.4° |
| C2 | C7 | C8 | 111.7° | 109.5° |
| C7 | C2 | H2 | 106.8° | 109.5° |
| C2 | C7 | H7 | 108.8° | 109.5° |
| C2 | C7 | H7A | 108.8° | 109.4° |
| C4 | C3 | C13 | 115.1° | 109.5° |
| C3 | C4 | O5 | 120.0° | 120.0° |
| C3 | C4 | O6 | 121.0° | 120.0° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| C3 | C13 | C14 | 118.6° | 109.5° |
| C13 | C3 | H3 | 103.2° | 109.5° |
| C3 | C13 | H13 | 106.5° | 109.5° |
| C3 | C13 | H13A | 106.5° | 109.5° |
| O5 | C4 | O6 | 118.9° | 120.0° |
| C4 | O5 | HO5 | 109.5° | 117.0° |
| C7 | C8 | C9 | 114.5° | 109.4° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C8 | C7 | H7A | 108.8° | 109.5° |
| C7 | C8 | H8 | 107.8° | 109.4° |
| C7 | C8 | H8A | 107.8° | 109.4° |
| C8 | C9 | C10 | 113.3° | 109.5° |
| C9 | C8 | H8 | 107.8° | 109.5° |
| C9 | C8 | H8A | 107.8° | 109.5° |
| C8 | C9 | H9 | 108.2° | 109.5° |
| C8 | C9 | H9A | 108.2° | 109.5° |
| C9 | C10 | C11 | 113.4° | 109.5° |
| C10 | C9 | H9 | 108.2° | 109.5° |
| C10 | C9 | H9A | 108.2° | 109.5° |
| C9 | C10 | H10 | 108.2° | 109.5° |
| C9 | C10 | H10A | 108.2° | 109.4° |
| C10 | C11 | C12 | 110.3° | 109.5° |
| C11 | C10 | H10 | 108.2° | 109.5° |
| C11 | C10 | H10A | 108.2° | 109.5° |
| C10 | C11 | H11 | 109.2° | 109.5° |
| C10 | C11 | H11A | 109.2° | 109.5° |
| C12 | C11 | H11 | 109.2° | 109.5° |
| C12 | C11 | H11A | 109.2° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| C13 | C14 | C15 | 117.3° | 109.5° |
| C14 | C13 | H13 | 106.5° | 109.5° |
| C14 | C13 | H13A | 106.5° | 109.5° |
| C13 | C14 | H14 | 106.9° | 109.5° |
| C13 | C14 | H14A | 106.9° | 109.5° |
| C14 | C15 | C16 | 112.4° | 109.5° |
| C15 | C14 | H14 | 106.9° | 109.5° |
| C15 | C14 | H14A | 107.0° | 109.5° |
| C14 | C15 | H15 | 108.5° | 109.4° |
| C14 | C15 | H15A | 108.5° | 109.5° |
| C15 | C16 | C17 | 112.2° | 109.5° |
| C16 | C15 | H15 | 108.5° | 109.5° |
| C16 | C15 | H15A | 108.5° | 109.5° |
| C15 | C16 | H16 | 108.6° | 109.5° |
| C15 | C16 | H16A | 108.5° | 109.5° |
| C16 | C17 | C18 | 109.8° | 109.5° |
| C17 | C16 | H16 | 108.5° | 109.5° |
| C17 | C16 | H16A | 108.6° | 109.5° |
| C16 | C17 | H17 | 109.3° | 109.5° |
| C16 | C17 | H17A | 109.4° | 109.5° |
| C18 | C17 | H17 | 109.4° | 109.5° |
| C18 | C17 | H17A | 109.3° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.4° | 109.5° |
| C17 | C18 | H18B | 109.5° | 109.5° |
| H7 | C7 | H7A | 110.2° | 109.5° |
| H8 | C8 | H8A | 111.1° | 109.5° |
| H9 | C9 | H9A | 110.7° | 109.4° |
| H10 | C10 | H10A | 110.7° | 109.5° |
| H11 | C11 | H11A | 109.8° | 109.4° |
| H12 | C12 | H12A | 109.4° | 109.4° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H13 | C13 | H13A | 112.3° | 109.4° |
| H14 | C14 | H14A | 111.9° | 109.4° |
| H15 | C15 | H15A | 110.4° | 109.4° |
| H16 | C16 | H16A | 110.4° | 109.5° |
| H17 | C17 | H17A | 109.6° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C7 | 123.1° | 120.0° |
| O1 | C2 | C3 | H2 | 119.9° | 120.0° |
| O1 | C2 | C7 | H2 | 120.0° | 119.9° |
| O1 | C2 | C3 | C4 | 69.8° | 180.0° |
| O1 | C2 | C3 | C13 | 57.8° | 60.0° |
| O1 | C2 | C7 | C8 | 150.8° | 65.0° |
| O1 | C2 | C3 | H3 | 172.6° | 60.0° |
| O1 | C2 | C7 | H7 | 89.2° | 175.0° |
| O1 | C2 | C7 | H7A | 30.7° | 55.0° |
| C3 | C2 | C7 | H2 | 116.5° | 120.0° |
| C2 | C3 | C4 | C13 | 125.7° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 119.9° |
| C2 | C3 | C13 | H3 | 119.5° | 119.9° |
| C2 | C3 | C4 | O5 | 10.2° | 180.0° |
| C2 | C3 | C4 | O6 | 169.6° | 0.0° |
| C3 | C2 | C7 | C8 | 85.7° | 175.0° |
| C2 | C3 | C13 | C14 | 179.9° | 175.0° |
| C3 | C2 | O1 | HO1 | 180.0° | 60.0° |
| C3 | C2 | C7 | H7 | 34.3° | 55.0° |
| C3 | C2 | C7 | H7A | 154.3° | 65.0° |
| C2 | C3 | C13 | H13 | 60.1° | 65.0° |
| C2 | C3 | C13 | H13A | 59.9° | 55.0° |
| C7 | C2 | C3 | C4 | 167.2° | 60.0° |
| C7 | C2 | C3 | C13 | 65.3° | 180.0° |
| C2 | C7 | C8 | H7 | 120.0° | 120.0° |
| C2 | C7 | C8 | H7A | 120.0° | 120.0° |
| C2 | C7 | C8 | C9 | 139.6° | 180.0° |
| C7 | C2 | O1 | HO1 | 54.2° | 60.0° |
| C7 | C2 | C3 | H3 | 49.5° | 60.0° |
| C2 | C7 | H7 | H7A | 119.1° | 120.0° |
| C2 | C7 | C8 | H8 | 100.4° | 60.0° |
| C2 | C7 | C8 | H8A | 19.6° | 60.0° |
| C4 | C3 | C13 | H3 | 116.9° | 120.1° |
| C3 | C4 | O5 | O6 | 179.8° | 180.0° |
| C4 | C3 | C13 | C14 | 56.5° | 65.0° |
| C4 | C3 | C2 | H2 | 50.2° | 60.0° |
| C3 | C4 | O5 | HO5 | 179.8° | 180.0° |
| C4 | C3 | C13 | H13 | 63.4° | 55.0° |
| C4 | C3 | C13 | H13A | 176.5° | 175.0° |
| C13 | C3 | C4 | O5 | 135.9° | 60.0° |
| C13 | C3 | C4 | O6 | 43.9° | 119.9° |
| C3 | C13 | C14 | H13 | 120.0° | 120.0° |
| C3 | C13 | C14 | H13A | 120.0° | 120.0° |
| C3 | C13 | C14 | C15 | 41.0° | 180.0° |
| C13 | C3 | C2 | H2 | 177.7° | 60.0° |
| C3 | C13 | H13 | H13A | 116.2° | 120.0° |
| C3 | C13 | C14 | H14 | 79.0° | 60.0° |
| C3 | C13 | C14 | H14A | 161.1° | 60.0° |
| O5 | C4 | C3 | H3 | 109.7° | 60.0° |
| O6 | C4 | C3 | H3 | 70.5° | 120.0° |
| O6 | C4 | O5 | HO5 | 0.0° | 0.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 56.4° | 180.0° |
| C8 | C7 | C2 | H2 | 30.8° | 55.0° |
| C8 | C7 | H7 | H7A | 119.1° | 120.0° |
| C7 | C8 | H8 | H8A | 117.9° | 120.0° |
| C7 | C8 | C9 | H9 | 63.6° | 60.0° |
| C7 | C8 | C9 | H9A | 176.4° | 59.9° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.0° |
| C8 | C9 | C10 | C11 | 119.8° | NaN° |
| C9 | C8 | C7 | H7 | 19.6° | 60.0° |
| C9 | C8 | C7 | H7A | 100.4° | 60.0° |
| C9 | C8 | H8 | H8A | 118.0° | 120.1° |
| C8 | C9 | H9 | H9A | 118.4° | 120.0° |
| C8 | C9 | C10 | H10 | 0.2° | 60.0° |
| C8 | C9 | C10 | H10A | 120.2° | 60.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 119.9° |
| C9 | C10 | C11 | C12 | 155.9° | 180.0° |
| C10 | C9 | C8 | H8 | 176.4° | 60.0° |
| C10 | C9 | C8 | H8A | 63.6° | 60.1° |
| C10 | C9 | H9 | H9A | 118.4° | 120.0° |
| C9 | C10 | H10 | H10A | 118.4° | 120.0° |
| C9 | C10 | C11 | H11 | 84.1° | 60.0° |
| C9 | C10 | C11 | H11A | 35.9° | 60.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C11 | C10 | C9 | H9 | 120.3° | 60.0° |
| C11 | C10 | C9 | H9A | 0.2° | 60.0° |
| C11 | C10 | H10 | H10A | 118.4° | 120.0° |
| C10 | C11 | H11 | H11A | 119.7° | 120.0° |
| C10 | C11 | C12 | H12 | 180.0° | 60.0° |
| C10 | C11 | C12 | H12A | 60.0° | 60.0° |
| C10 | C11 | C12 | H12B | 60.0° | 180.0° |
| C12 | C11 | C10 | H10 | 35.9° | 60.0° |
| C12 | C11 | C10 | H10A | 84.1° | 60.0° |
| C12 | C11 | H11 | H11A | 119.7° | 120.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.1° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 120.0° | 120.0° |
| C13 | C14 | C15 | C16 | 131.8° | 180.0° |
| C14 | C13 | C3 | H3 | 60.3° | 55.0° |
| C14 | C13 | H13 | H13A | 116.2° | 120.0° |
| C13 | C14 | H14 | H14A | 116.8° | 120.0° |
| C13 | C14 | C15 | H15 | 108.2° | 60.0° |
| C13 | C14 | C15 | H15A | 11.8° | 60.0° |
| C14 | C15 | C16 | H15 | 120.0° | 119.9° |
| C14 | C15 | C16 | H15A | 120.0° | 120.1° |
| C14 | C15 | C16 | C17 | 157.9° | 180.0° |
| C15 | C14 | C13 | H13 | 161.0° | 60.0° |
| C15 | C14 | C13 | H13A | 79.0° | 60.0° |
| C15 | C14 | H14 | H14A | 116.8° | 120.0° |
| C14 | C15 | H15 | H15A | 118.8° | 120.0° |
| C14 | C15 | C16 | H16 | 82.1° | 60.1° |
| C14 | C15 | C16 | H16A | 37.9° | 60.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 115.1° | 180.0° |
| C16 | C15 | C14 | H14 | 11.8° | 60.0° |
| C16 | C15 | C14 | H14A | 108.2° | 60.0° |
| C16 | C15 | H15 | H15A | 118.8° | 120.0° |
| C15 | C16 | H16 | H16A | 118.9° | 120.0° |
| C15 | C16 | C17 | H17 | 4.9° | 60.0° |
| C15 | C16 | C17 | H17A | 124.9° | 60.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C17 | C16 | C15 | H15 | 37.9° | 60.0° |
| C17 | C16 | C15 | H15A | 82.1° | 60.0° |
| C17 | C16 | H16 | H16A | 118.9° | 120.0° |
| C16 | C17 | H17 | H17A | 119.9° | 120.0° |
| C16 | C17 | C18 | H18 | 180.0° | 60.0° |
| C16 | C17 | C18 | H18A | 60.0° | 60.0° |
| C16 | C17 | C18 | H18B | 60.0° | 180.0° |
| C18 | C17 | C16 | H16 | 124.9° | 60.0° |
| C18 | C17 | C16 | H16A | 4.9° | 60.0° |
| C18 | C17 | H17 | H17A | 119.9° | 120.0° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| HO1 | O1 | C2 | H2 | 63.2° | 180.0° |
| H2 | C2 | C3 | H3 | 67.5° | 180.0° |
| H2 | C2 | C7 | H7 | 150.8° | 65.0° |
| H2 | C2 | C7 | H7A | 89.2° | 175.0° |
| H3 | C3 | C13 | H13 | 179.7° | 175.1° |
| H3 | C3 | C13 | H13A | 59.7° | 64.9° |
| H7 | C7 | C8 | H8 | 139.6° | 180.0° |
| H7 | C7 | C8 | H8A | 100.4° | 60.0° |
| H7A | C7 | C8 | H8 | 19.6° | 60.0° |
| H7A | C7 | C8 | H8A | 139.7° | 180.0° |
| H8 | C8 | C9 | H9 | 56.4° | 180.0° |
| H8 | C8 | C9 | H9A | 63.7° | 60.0° |
| H8A | C8 | C9 | H9 | 176.4° | 59.9° |
| H8A | C8 | C9 | H9A | 56.4° | 179.9° |
| H9 | C9 | C10 | H10 | 119.8° | 180.0° |
| H9 | C9 | C10 | H10A | 0.2° | 60.0° |
| H9A | C9 | C10 | H10 | 120.2° | 60.0° |
| H9A | C9 | C10 | H10A | 119.8° | 180.0° |
| H10 | C10 | C11 | H11 | 155.9° | NaN° |
| H10 | C10 | C11 | H11A | 84.0° | 60.0° |
| H10A | C10 | C11 | H11 | 35.9° | 60.0° |
| H10A | C10 | C11 | H11A | 156.0° | 179.9° |
| H11 | C11 | C12 | H12 | 60.0° | 180.0° |
| H11 | C11 | C12 | H12A | 180.0° | 60.0° |
| H11 | C11 | C12 | H12B | 60.0° | 60.0° |
| H11A | C11 | C12 | H12 | 60.0° | 60.0° |
| H11A | C11 | C12 | H12A | 60.0° | 180.0° |
| H11A | C11 | C12 | H12B | 180.0° | 60.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 41.0° | 180.0° |
| H13 | C13 | C14 | H14A | 79.0° | 60.0° |
| H13A | C13 | C14 | H14 | 161.0° | 60.0° |
| H13A | C13 | C14 | H14A | 41.1° | 180.0° |
| H14 | C14 | C15 | H15 | 131.8° | 180.0° |
| H14 | C14 | C15 | H15A | 108.2° | 60.1° |
| H14A | C14 | C15 | H15 | 11.8° | 60.0° |
| H14A | C14 | C15 | H15A | 131.8° | 180.0° |
| H15 | C15 | C16 | H16 | 157.9° | 180.0° |
| H15 | C15 | C16 | H16A | 82.1° | 60.0° |
| H15A | C15 | C16 | H16 | 37.9° | 60.0° |
| H15A | C15 | C16 | H16A | 157.9° | 180.0° |
| H16 | C16 | C17 | H17 | 115.1° | NaN° |
| H16 | C16 | C17 | H17A | 4.9° | 60.0° |
| H16A | C16 | C17 | H17 | 124.9° | 60.0° |
| H16A | C16 | C17 | H17A | 115.1° | 180.0° |
| H17 | C17 | C18 | H18 | 60.0° | 180.0° |
| H17 | C17 | C18 | H18A | 180.0° | 60.0° |
| H17 | C17 | C18 | H18B | 60.0° | 60.0° |
| H17A | C17 | C18 | H18 | 60.0° | 60.0° |
| H17A | C17 | C18 | H18A | 60.0° | 180.0° |
| H17A | C17 | C18 | H18B | 180.0° | 60.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
