LK5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.53Å | 1.41Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | O4 | sing | 1.43Å | 1.43Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| O4 | C6 | sing | 1.43Å | 1.46Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C6 | C11 | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C14 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.52Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.32Å | 1.45Å | |
| C12 | N1 | sing | 1.39Å | 1.35Å | |
| C12 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | O3 | doub | 1.21Å | 1.30Å | |
| C13 | O2 | sing | 1.35Å | 1.26Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N1 | C14 | sing | 1.47Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C17 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.43Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C2 | sing | 1.53Å | 1.57Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | O1 | doub | 1.21Å | 1.22Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | H11 | 109.5° | 109.5° |
| C3 | C1 | H12 | 109.5° | 109.5° |
| C3 | C1 | H13 | 109.4° | 109.4° |
| C1 | C3 | C4 | 107.2° | 109.5° |
| C1 | C3 | H31 | 110.2° | 109.4° |
| C1 | C3 | H32 | 110.7° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| C4 | C3 | H31 | 110.2° | 109.5° |
| C4 | C3 | H32 | 110.7° | 109.5° |
| C3 | C4 | C5 | 113.2° | 109.5° |
| C3 | C4 | H41 | 108.2° | 109.5° |
| C3 | C4 | H42 | 107.4° | 109.5° |
| H31 | C3 | H32 | 107.7° | 109.5° |
| C5 | C4 | H41 | 108.3° | 109.5° |
| C5 | C4 | H42 | 107.4° | 109.5° |
| C4 | C5 | O4 | 109.7° | 109.5° |
| C4 | C5 | H51 | 109.4° | 109.5° |
| C4 | C5 | H52 | 109.3° | 109.5° |
| H41 | C4 | H42 | 112.4° | 109.5° |
| O4 | C5 | H51 | 109.4° | 109.4° |
| O4 | C5 | H52 | 109.4° | 109.5° |
| C5 | O4 | C6 | 114.3° | 114.0° |
| H51 | C5 | H52 | 109.7° | 109.5° |
| O4 | C6 | C7 | 108.0° | 110.0° |
| O4 | C6 | C11 | 108.6° | 110.1° |
| O4 | C6 | H6 | 110.9° | 110.0° |
| C7 | C6 | C11 | 109.3° | 106.5° |
| C7 | C6 | H6 | 110.2° | 110.1° |
| C6 | C7 | C8 | 111.1° | 110.3° |
| C6 | C7 | H71 | 108.9° | 109.4° |
| C6 | C7 | H72 | 108.5° | 109.3° |
| C11 | C6 | H6 | 109.7° | 110.1° |
| C6 | C11 | C10 | 130.7° | 121.5° |
| C6 | C11 | C12 | 128.2° | 129.5° |
| C8 | C7 | H71 | 109.0° | 109.3° |
| C8 | C7 | H72 | 108.6° | 109.3° |
| C7 | C8 | C9 | 110.2° | 111.3° |
| C7 | C8 | H81 | 109.2° | 109.1° |
| C7 | C8 | H82 | 109.1° | 109.1° |
| H71 | C7 | H72 | 110.8° | 109.2° |
| C9 | C8 | H81 | 109.2° | 109.1° |
| C9 | C8 | H82 | 109.1° | 109.1° |
| C8 | C9 | C10 | 111.3° | 108.4° |
| C8 | C9 | H91 | 108.9° | 109.7° |
| C8 | C9 | H92 | 108.5° | 109.7° |
| H81 | C8 | H82 | 110.0° | 109.0° |
| C10 | C9 | H91 | 108.8° | 109.7° |
| C10 | C9 | H92 | 108.5° | 109.7° |
| C9 | C10 | C14 | 120.9° | 112.1° |
| C9 | C10 | C11 | 108.8° | 106.6° |
| C9 | C10 | H10 | 100.1° | 111.0° |
| H91 | C9 | H92 | 110.9° | 109.7° |
| C14 | C10 | C11 | 103.0° | 103.9° |
| C14 | C10 | H10 | 106.2° | 111.1° |
| C10 | C14 | N1 | 102.0° | 104.1° |
| C10 | C14 | C15 | 117.7° | 110.5° |
| C10 | C14 | H14 | 110.1° | 110.5° |
| C11 | C10 | H10 | 118.9° | 111.9° |
| C10 | C11 | C12 | 100.8° | 108.9° |
| C11 | C12 | N1 | 110.9° | 113.2° |
| C11 | C12 | C13 | 125.3° | 123.4° |
| N1 | C12 | C13 | 117.3° | 123.4° |
| C12 | N1 | C14 | 110.3° | 109.2° |
| C12 | N1 | HN1 | 109.2° | 125.4° |
| C12 | C13 | O3 | 118.1° | 120.0° |
| C12 | C13 | O2 | 117.6° | 120.0° |
| O3 | C13 | O2 | 124.2° | 120.0° |
| C13 | O2 | HO2 | 109.5° | 117.0° |
| C14 | N1 | HN1 | 109.2° | 125.4° |
| N1 | C14 | C15 | 111.8° | 110.5° |
| N1 | C14 | H14 | 116.1° | 110.5° |
| C15 | C14 | H14 | 99.9° | 110.6° |
| C14 | C15 | C17 | 120.1° | 109.5° |
| C14 | C15 | C16 | 120.4° | 109.5° |
| C14 | C15 | H15 | 88.6° | 109.5° |
| C17 | C15 | C16 | 116.4° | 109.4° |
| C17 | C15 | H15 | 99.9° | 109.5° |
| C15 | C17 | O1 | 121.8° | 120.0° |
| C15 | C17 | H17 | 119.1° | 120.0° |
| C16 | C15 | H15 | 99.3° | 109.4° |
| C15 | C16 | C2 | 128.2° | 109.5° |
| C15 | C16 | H161 | 103.6° | 109.5° |
| C15 | C16 | H162 | 99.2° | 109.4° |
| C2 | C16 | H161 | 103.7° | 109.5° |
| C2 | C16 | H162 | 99.3° | 109.5° |
| C16 | C2 | H21 | 109.5° | 109.5° |
| C16 | C2 | H22 | 109.5° | 109.5° |
| C16 | C2 | H23 | 109.5° | 109.4° |
| H161 | C16 | H162 | 125.7° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H23 | 109.4° | 109.5° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| O1 | C17 | H17 | 119.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | H11 | H12 | 120.0° | 120.0° |
| C3 | C1 | H11 | H13 | 120.0° | 120.0° |
| C3 | C1 | H12 | H13 | 120.0° | 119.9° |
| C1 | C3 | C4 | H31 | 120.0° | 120.0° |
| C1 | C3 | C4 | H32 | 120.9° | 120.0° |
| C1 | C3 | H31 | H32 | 120.9° | 120.0° |
| C1 | C3 | C4 | C5 | 107.7° | 180.0° |
| C1 | C3 | C4 | H41 | 132.3° | 60.0° |
| C1 | C3 | C4 | H42 | 10.7° | 60.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C3 | C4 | 4.0° | 180.0° |
| H11 | C1 | C3 | H31 | 116.0° | 60.0° |
| H11 | C1 | C3 | H32 | 124.9° | 60.0° |
| H12 | C1 | C3 | C4 | 116.0° | 59.9° |
| H12 | C1 | C3 | H31 | 124.0° | 60.0° |
| H12 | C1 | C3 | H32 | 4.9° | NaN° |
| H13 | C1 | C3 | C4 | 124.0° | 60.0° |
| H13 | C1 | C3 | H31 | 4.0° | 180.0° |
| H13 | C1 | C3 | H32 | 115.1° | 60.0° |
| C4 | C3 | H31 | H32 | 120.9° | 120.0° |
| C3 | C4 | C5 | H41 | 120.0° | 120.0° |
| C3 | C4 | C5 | H42 | 118.4° | 120.1° |
| C3 | C4 | H41 | H42 | 118.5° | 120.0° |
| C3 | C4 | C5 | O4 | 97.0° | 180.0° |
| C3 | C4 | C5 | H51 | 22.9° | 60.1° |
| C3 | C4 | C5 | H52 | 143.0° | 60.0° |
| H31 | C3 | C4 | C5 | 12.3° | 60.0° |
| H31 | C3 | C4 | H41 | 107.7° | 180.0° |
| H31 | C3 | C4 | H42 | 130.7° | 60.0° |
| H32 | C3 | C4 | C5 | 131.4° | 60.0° |
| H32 | C3 | C4 | H41 | 11.4° | 60.0° |
| H32 | C3 | C4 | H42 | 110.2° | 180.0° |
| C5 | C4 | H41 | H42 | 118.5° | 120.0° |
| C4 | C5 | O4 | H51 | 120.0° | 120.0° |
| C4 | C5 | O4 | H52 | 119.9° | 120.0° |
| C4 | C5 | H51 | H52 | 119.9° | 120.1° |
| C4 | C5 | O4 | C6 | 130.8° | 180.0° |
| H41 | C4 | C5 | O4 | 143.0° | 60.0° |
| H41 | C4 | C5 | H51 | 97.1° | 179.9° |
| H41 | C4 | C5 | H52 | 23.1° | 60.0° |
| H42 | C4 | C5 | O4 | 21.4° | 60.0° |
| H42 | C4 | C5 | H51 | 141.4° | 60.0° |
| H42 | C4 | C5 | H52 | 98.5° | 180.0° |
| O4 | C5 | H51 | H52 | 119.9° | 120.0° |
| C5 | O4 | C6 | C7 | 100.5° | 90.0° |
| C5 | O4 | C6 | C11 | 141.0° | 153.0° |
| C5 | O4 | C6 | H6 | 20.4° | 31.4° |
| H51 | C5 | O4 | C6 | 10.9° | 60.0° |
| H52 | C5 | O4 | C6 | 109.3° | 60.0° |
| O4 | C6 | C7 | C11 | 118.0° | 119.2° |
| O4 | C6 | C7 | H6 | 121.4° | 121.4° |
| O4 | C6 | C11 | H6 | 121.4° | 121.5° |
| O4 | C6 | C7 | C8 | 81.3° | 67.8° |
| O4 | C6 | C7 | H71 | 38.7° | 52.4° |
| O4 | C6 | C7 | H72 | 159.4° | 172.0° |
| O4 | C6 | C11 | C10 | 107.6° | 68.4° |
| O4 | C6 | C11 | C12 | 79.6° | 112.6° |
| C7 | C6 | C11 | H6 | 120.9° | 119.3° |
| C6 | C7 | C8 | H71 | 120.0° | 120.3° |
| C6 | C7 | C8 | H72 | 119.3° | 120.2° |
| C6 | C7 | H71 | H72 | 119.3° | 119.6° |
| C6 | C7 | C8 | C9 | 67.5° | 63.2° |
| C6 | C7 | C8 | H81 | 52.5° | 57.2° |
| C6 | C7 | C8 | H82 | 172.8° | 176.2° |
| C7 | C6 | C11 | C10 | 10.1° | 50.8° |
| C7 | C6 | C11 | C12 | 162.8° | 128.2° |
| C11 | C6 | C7 | C8 | 36.7° | 51.4° |
| C11 | C6 | C7 | H71 | 156.7° | 171.7° |
| C11 | C6 | C7 | H72 | 82.6° | 68.8° |
| C6 | C11 | C10 | C9 | 9.7° | 53.2° |
| C6 | C11 | C10 | C14 | 139.1° | 171.8° |
| C6 | C11 | C10 | C12 | 174.3° | 179.2° |
| C6 | C11 | C10 | H10 | 103.8° | 68.2° |
| C6 | C11 | C12 | N1 | 144.0° | 175.3° |
| C6 | C11 | C12 | C13 | 6.6° | 4.8° |
| H6 | C6 | C7 | C8 | 157.3° | 170.8° |
| H6 | C6 | C7 | H71 | 82.7° | 69.0° |
| H6 | C6 | C7 | H72 | 38.0° | 50.6° |
| H6 | C6 | C11 | C10 | 131.0° | 170.1° |
| H6 | C6 | C11 | C12 | 41.8° | 8.9° |
| C8 | C7 | H71 | H72 | 119.4° | 119.6° |
| C7 | C8 | C9 | H81 | 120.0° | 120.4° |
| C7 | C8 | C9 | H82 | 119.7° | 120.5° |
| C7 | C8 | H81 | H82 | 119.7° | 119.1° |
| C7 | C8 | C9 | C10 | 67.2° | 64.7° |
| C7 | C8 | C9 | H91 | 172.8° | 175.5° |
| C7 | C8 | C9 | H92 | 52.1° | 54.9° |
| H71 | C7 | C8 | C9 | 172.5° | 176.5° |
| H71 | C7 | C8 | H81 | 67.5° | 63.1° |
| H71 | C7 | C8 | H82 | 52.8° | 56.0° |
| H72 | C7 | C8 | C9 | 51.8° | 57.0° |
| H72 | C7 | C8 | H81 | 171.8° | 177.4° |
| H72 | C7 | C8 | H82 | 67.9° | 63.5° |
| C9 | C8 | H81 | H82 | 119.7° | 119.1° |
| C8 | C9 | C10 | H91 | 120.0° | 119.8° |
| C8 | C9 | C10 | H92 | 119.3° | 119.7° |
| C8 | C9 | H91 | H92 | 119.3° | 120.5° |
| C8 | C9 | C10 | C14 | 154.3° | 168.0° |
| C8 | C9 | C10 | C11 | 35.6° | 54.9° |
| C8 | C9 | C10 | H10 | 89.7° | 67.2° |
| H81 | C8 | C9 | C10 | 52.8° | 55.7° |
| H81 | C8 | C9 | H91 | 67.2° | 64.1° |
| H81 | C8 | C9 | H92 | 172.1° | 175.4° |
| H82 | C8 | C9 | C10 | 173.1° | 174.7° |
| H82 | C8 | C9 | H91 | 53.1° | 55.0° |
| H82 | C8 | C9 | H92 | 67.6° | 65.6° |
| C10 | C9 | H91 | H92 | 119.2° | 120.6° |
| C9 | C10 | C14 | C11 | 121.6° | 114.7° |
| C9 | C10 | C14 | H10 | 112.7° | 124.8° |
| C9 | C10 | C11 | H10 | 113.5° | 121.5° |
| C9 | C10 | C11 | C12 | 164.6° | 125.9° |
| C9 | C10 | C14 | N1 | 150.2° | 122.6° |
| C9 | C10 | C14 | C15 | 27.5° | 3.9° |
| C9 | C10 | C14 | H14 | 86.0° | 118.8° |
| H91 | C9 | C10 | C14 | 85.7° | 72.3° |
| H91 | C9 | C10 | C11 | 155.6° | 174.6° |
| H91 | C9 | C10 | H10 | 30.3° | 52.6° |
| H92 | C9 | C10 | C14 | 35.1° | 48.3° |
| H92 | C9 | C10 | C11 | 83.6° | 64.8° |
| H92 | C9 | C10 | H10 | 151.0° | 173.2° |
| C14 | C10 | C11 | H10 | 117.1° | 119.9° |
| C14 | C10 | C11 | C12 | 35.2° | 7.4° |
| C10 | C14 | N1 | C12 | 11.0° | 6.2° |
| C10 | C14 | N1 | C15 | 126.6° | 118.7° |
| C10 | C14 | N1 | H14 | 119.7° | 118.6° |
| C10 | C14 | N1 | HN1 | 130.9° | 173.9° |
| C10 | C14 | C15 | H14 | 119.0° | 122.7° |
| C10 | C14 | C15 | C17 | 92.9° | 66.8° |
| C10 | C14 | C15 | C16 | 107.8° | 173.2° |
| C10 | C14 | C15 | H15 | 7.8° | 53.2° |
| C10 | C11 | C12 | N1 | 30.5° | 3.8° |
| C10 | C11 | C12 | C13 | 178.9° | 176.1° |
| C11 | C10 | C14 | N1 | 28.6° | 7.9° |
| C11 | C10 | C14 | C15 | 94.1° | 110.8° |
| C11 | C10 | C14 | H14 | 152.4° | 126.5° |
| H10 | C10 | C11 | C12 | 81.9° | 112.6° |
| H10 | C10 | C14 | N1 | 97.1° | 112.6° |
| H10 | C10 | C14 | C15 | 140.2° | 128.8° |
| H10 | C10 | C14 | H14 | 26.8° | 6.0° |
| C11 | C12 | N1 | C13 | 153.3° | 179.9° |
| C11 | C12 | C13 | O3 | 44.0° | 0.0° |
| C11 | C12 | C13 | O2 | 135.1° | 180.0° |
| C11 | C12 | N1 | C14 | 12.5° | 1.7° |
| C11 | C12 | N1 | HN1 | 107.5° | 178.4° |
| N1 | C12 | C13 | O3 | 167.0° | 179.9° |
| N1 | C12 | C13 | O2 | 13.9° | 0.1° |
| C12 | N1 | C14 | HN1 | 120.0° | 179.9° |
| C12 | N1 | C14 | C15 | 115.7° | 112.5° |
| C12 | N1 | C14 | H14 | 130.6° | 124.8° |
| C12 | C13 | O3 | O2 | 179.0° | 180.0° |
| C12 | C13 | O2 | HO2 | 179.0° | 179.9° |
| C13 | C12 | N1 | C14 | 165.8° | 178.4° |
| C13 | C12 | N1 | HN1 | 45.8° | 1.5° |
| O3 | C13 | O2 | HO2 | 0.0° | 0.1° |
| N1 | C14 | C15 | H14 | 123.4° | 122.7° |
| N1 | C14 | C15 | C17 | 149.6° | 178.5° |
| N1 | C14 | C15 | C16 | 9.8° | 58.5° |
| N1 | C14 | C15 | H15 | 109.8° | 61.5° |
| HN1 | N1 | C14 | C15 | 4.3° | 67.4° |
| HN1 | N1 | C14 | H14 | 109.4° | 55.3° |
| C14 | C15 | C17 | C16 | 160.1° | 120.0° |
| C14 | C15 | C17 | H15 | 94.2° | 120.0° |
| C14 | C15 | C16 | H15 | 93.9° | 120.0° |
| C14 | C15 | C16 | C2 | 82.6° | 175.0° |
| C14 | C15 | C16 | H161 | 37.4° | 55.0° |
| C14 | C15 | C16 | H162 | 167.7° | 65.0° |
| C14 | C15 | C17 | O1 | 54.1° | 126.8° |
| C14 | C15 | C17 | H17 | 125.9° | 53.1° |
| H14 | C14 | C15 | C17 | 26.1° | 55.8° |
| H14 | C14 | C15 | C16 | 133.2° | 64.2° |
| H14 | C14 | C15 | H15 | 126.8° | 175.8° |
| C17 | C15 | C16 | H15 | 106.0° | 120.0° |
| C17 | C15 | C16 | C2 | 117.3° | 65.0° |
| C17 | C15 | C16 | H161 | 122.8° | 175.0° |
| C17 | C15 | C16 | H162 | 7.6° | 55.0° |
| C15 | C17 | O1 | H17 | 180.0° | 179.9° |
| C15 | C16 | C2 | H161 | 120.0° | 120.0° |
| C15 | C16 | C2 | H162 | 109.6° | 120.0° |
| C15 | C16 | H161 | H162 | 112.2° | 120.0° |
| C15 | C16 | C2 | H21 | 44.6° | 60.0° |
| C15 | C16 | C2 | H22 | 75.4° | 180.0° |
| C15 | C16 | C2 | H23 | 164.6° | 60.0° |
| C16 | C15 | C17 | O1 | 145.7° | 113.2° |
| C16 | C15 | C17 | H17 | 34.3° | 66.9° |
| H15 | C15 | C16 | C2 | 11.2° | 55.0° |
| H15 | C15 | C16 | H161 | 131.2° | 65.0° |
| H15 | C15 | C16 | H162 | 98.4° | 175.0° |
| H15 | C15 | C17 | O1 | 40.0° | 6.7° |
| H15 | C15 | C17 | H17 | 139.9° | 173.2° |
| C2 | C16 | H161 | H162 | 112.3° | 120.0° |
| C16 | C2 | H21 | H22 | 120.0° | 120.0° |
| C16 | C2 | H21 | H23 | 120.0° | 120.0° |
| C16 | C2 | H22 | H23 | 120.0° | 119.9° |
| H161 | C16 | C2 | H21 | 164.6° | 60.0° |
| H161 | C16 | C2 | H22 | 44.6° | 60.0° |
| H161 | C16 | C2 | H23 | 75.4° | 180.0° |
| H162 | C16 | C2 | H21 | 65.0° | 179.9° |
| H162 | C16 | C2 | H22 | 175.0° | 60.0° |
| H162 | C16 | C2 | H23 | 55.0° | 60.0° |
| H21 | C2 | H22 | H23 | 120.0° | 120.0° |
