KIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | C3 | sing | 1.53Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C1 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | O5 | sing | 1.43Å | 1.47Å | |
| O5 | C6 | sing | 1.36Å | 1.42Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.46Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.45Å | Aromatic |
| C7 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.42Å | 1.44Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.39Å | Aromatic |
| C11 | N14 | sing | 1.34Å | 1.37Å | Aromatic |
| C12 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.46Å | Aromatic |
| N13 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | N16 | sing | 1.38Å | 1.43Å | |
| N16 | C17 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | sing | 1.54Å | 1.53Å | |
| C18 | C19 | sing | 1.55Å | 1.48Å | |
| N16 | C20 | sing | 1.48Å | 1.47Å | |
| C19 | C20 | sing | 1.55Å | 1.48Å | |
| C12 | C21 | sing | 1.51Å | 1.49Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C4 | H27 | sing | 1.09Å | 1.10Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C7 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| C9 | H31 | sing | 1.08Å | 1.08Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 60.0° | 60.0° |
| C1 | C2 | C3 | 59.3° | 60.0° |
| C2 | C1 | C4 | 116.6° | 117.5° |
| C2 | C1 | H22 | 113.9° | 117.5° |
| C1 | C2 | H23 | 120.1° | 117.5° |
| C1 | C2 | H24 | 120.1° | 117.5° |
| C1 | C3 | C2 | 60.7° | 60.0° |
| C3 | C1 | C4 | 126.5° | 117.5° |
| C3 | C1 | H22 | 114.3° | 117.5° |
| C1 | C3 | H26 | 119.9° | 117.5° |
| C1 | C3 | H25 | 119.9° | 117.5° |
| C3 | C2 | H23 | 120.1° | 117.5° |
| C3 | C2 | H24 | 120.1° | 117.5° |
| C2 | C3 | H26 | 119.9° | 117.5° |
| C2 | C3 | H25 | 119.9° | 117.5° |
| C1 | C4 | O5 | 117.6° | 109.5° |
| C4 | C1 | H22 | 114.0° | 115.6° |
| C1 | C4 | H27 | 107.4° | 109.4° |
| C1 | C4 | H28 | 107.4° | 109.5° |
| C4 | O5 | C6 | 114.2° | 117.0° |
| O5 | C4 | H27 | 107.4° | 109.5° |
| O5 | C4 | H28 | 107.4° | 109.5° |
| O5 | C6 | C7 | 110.9° | 119.7° |
| O5 | C6 | C9 | 128.2° | 119.6° |
| C7 | C6 | C9 | 120.9° | 120.7° |
| C6 | C7 | C11 | 119.5° | 119.5° |
| C6 | C7 | H29 | 120.2° | 120.3° |
| C6 | C9 | C8 | 119.7° | 120.8° |
| C6 | C9 | H31 | 120.2° | 119.6° |
| C9 | C8 | C10 | 119.9° | 119.7° |
| C9 | C8 | H30 | 120.1° | 120.2° |
| C8 | C9 | H31 | 120.1° | 119.5° |
| C8 | C10 | C11 | 119.2° | 119.9° |
| C8 | C10 | C15 | 129.1° | 121.9° |
| C10 | C8 | H30 | 120.1° | 120.1° |
| C7 | C11 | C10 | 120.8° | 119.4° |
| C7 | C11 | N14 | 116.8° | 121.9° |
| C11 | C7 | H29 | 120.3° | 120.3° |
| C10 | C11 | N14 | 122.4° | 118.7° |
| C11 | C10 | C15 | 111.7° | 118.2° |
| N13 | C12 | N14 | 124.4° | 122.9° |
| C12 | N13 | C15 | 116.3° | 121.6° |
| N13 | C12 | C21 | 121.3° | 118.6° |
| C11 | N14 | C12 | 119.8° | 120.5° |
| N14 | C12 | C21 | 114.2° | 118.6° |
| C10 | C15 | N13 | 125.3° | 118.2° |
| C10 | C15 | N16 | 116.7° | 120.9° |
| N13 | C15 | N16 | 118.0° | 120.9° |
| C15 | N16 | C17 | 113.7° | 111.0° |
| C15 | N16 | C20 | 119.4° | 111.0° |
| N16 | C17 | C18 | 104.2° | 107.2° |
| C17 | N16 | C20 | 108.5° | 108.6° |
| N16 | C17 | H33 | 110.8° | 109.9° |
| N16 | C17 | H32 | 110.8° | 109.9° |
| C17 | C18 | C19 | 109.5° | 103.0° |
| C18 | C17 | H33 | 110.8° | 109.9° |
| C18 | C17 | H32 | 110.8° | 109.9° |
| C17 | C18 | H35 | 109.4° | 110.7° |
| C17 | C18 | H34 | 109.5° | 110.7° |
| C18 | C19 | C20 | 105.1° | 101.7° |
| C19 | C18 | H35 | 109.5° | 110.8° |
| C19 | C18 | H34 | 109.5° | 110.7° |
| C18 | C19 | H37 | 110.6° | 110.9° |
| C18 | C19 | H36 | 110.5° | 111.0° |
| N16 | C20 | C19 | 110.1° | 104.8° |
| N16 | C20 | H38 | 109.3° | 110.3° |
| N16 | C20 | H39 | 109.3° | 110.4° |
| C20 | C19 | H37 | 110.5° | 111.0° |
| C20 | C19 | H36 | 110.6° | 111.0° |
| C19 | C20 | H38 | 109.3° | 110.4° |
| C19 | C20 | H39 | 109.3° | 110.4° |
| C12 | C21 | H40 | 109.5° | 109.5° |
| C12 | C21 | H42 | 109.5° | 109.4° |
| C12 | C21 | H41 | 109.5° | 109.4° |
| H23 | C2 | H24 | 109.5° | 115.5° |
| H26 | C3 | H25 | 109.5° | 115.5° |
| H27 | C4 | H28 | 109.5° | 109.4° |
| H33 | C17 | H32 | 109.5° | 110.0° |
| H35 | C18 | H34 | 109.5° | 110.8° |
| H37 | C19 | H36 | 109.4° | 110.9° |
| H38 | C20 | H39 | 109.5° | 110.4° |
| H40 | C21 | H42 | 109.5° | 109.5° |
| H40 | C21 | H41 | 109.5° | 109.5° |
| H42 | C21 | H41 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 102.5° | 107.5° |
| C2 | C1 | C3 | H22 | 104.7° | 107.5° |
| C1 | C2 | C3 | H23 | 109.3° | 107.5° |
| C1 | C2 | C3 | H24 | 109.3° | 107.5° |
| C2 | C1 | C4 | H22 | 136.0° | 145.7° |
| C2 | C1 | C4 | O5 | 142.2° | 175.0° |
| C1 | C2 | H23 | H24 | 145.1° | 145.7° |
| C2 | C1 | C3 | H26 | 109.6° | 107.5° |
| C2 | C1 | C3 | H25 | 109.6° | 107.5° |
| C2 | C1 | C4 | H27 | 96.6° | 65.0° |
| C2 | C1 | C4 | H28 | 21.1° | 54.9° |
| C3 | C1 | C4 | H22 | 152.9° | 145.7° |
| C3 | C1 | C4 | O5 | 146.6° | 116.4° |
| C1 | C3 | H26 | H25 | 144.4° | 145.7° |
| C3 | C1 | C4 | H27 | 25.5° | 3.6° |
| C3 | C1 | C4 | H28 | 92.2° | 123.6° |
| C3 | C2 | H23 | H24 | 145.1° | 145.7° |
| C2 | C3 | H26 | H25 | 144.4° | 145.6° |
| C1 | C4 | O5 | H27 | 121.2° | 120.0° |
| C1 | C4 | O5 | H28 | 121.1° | 120.0° |
| C1 | C4 | O5 | C6 | 84.3° | 180.0° |
| C4 | C1 | C2 | H23 | 132.1° | 145.0° |
| C4 | C1 | C2 | H24 | 9.4° | 0.0° |
| C4 | C1 | C3 | H26 | 7.1° | 0.0° |
| C4 | C1 | C3 | H25 | 147.9° | 145.0° |
| C1 | C4 | H27 | H28 | 116.3° | 120.0° |
| C4 | O5 | C6 | C7 | 13.7° | 180.0° |
| C4 | O5 | C6 | C9 | 163.8° | 0.2° |
| O5 | C4 | C1 | H22 | 6.2° | 29.3° |
| O5 | C4 | H27 | H28 | 116.3° | 120.0° |
| O5 | C6 | C7 | C9 | 177.7° | 179.8° |
| O5 | C6 | C9 | C8 | 178.0° | 180.0° |
| O5 | C6 | C7 | C11 | 178.9° | 180.0° |
| C6 | O5 | C4 | H27 | 154.5° | 60.0° |
| C6 | O5 | C4 | H28 | 36.8° | 60.0° |
| O5 | C6 | C7 | H29 | 1.0° | 0.0° |
| O5 | C6 | C9 | H31 | 2.0° | 0.1° |
| C7 | C6 | C9 | C8 | 0.7° | 0.2° |
| C6 | C7 | C11 | H29 | 180.0° | 180.0° |
| C6 | C7 | C11 | C10 | 1.0° | 0.0° |
| C6 | C7 | C11 | N14 | 179.7° | 180.0° |
| C7 | C6 | C9 | H31 | 179.3° | 179.7° |
| C6 | C9 | C8 | H31 | 180.0° | 179.9° |
| C6 | C9 | C8 | C10 | 0.1° | 0.1° |
| C9 | C6 | C7 | C11 | 1.2° | 0.2° |
| C9 | C6 | C7 | H29 | 178.8° | 179.8° |
| C6 | C9 | C8 | H30 | 179.9° | 179.9° |
| C9 | C8 | C10 | H30 | 180.0° | 180.0° |
| C9 | C8 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C10 | C15 | 179.9° | 180.0° |
| C8 | C10 | C11 | C7 | 0.4° | 0.3° |
| C8 | C10 | C11 | C15 | 179.8° | 179.8° |
| C8 | C10 | C11 | N14 | 179.6° | 179.8° |
| C8 | C10 | C15 | N13 | 176.9° | 179.8° |
| C8 | C10 | C15 | N16 | 0.2° | 0.0° |
| C10 | C8 | C9 | H31 | 179.9° | 180.0° |
| C7 | C11 | C10 | N14 | 179.2° | 180.0° |
| C7 | C11 | N14 | C12 | 179.2° | 179.9° |
| C7 | C11 | C10 | C15 | 179.4° | 180.0° |
| C10 | C11 | N14 | C12 | 1.6° | 0.0° |
| C11 | C10 | C15 | N13 | 3.3° | 0.0° |
| C11 | C10 | C15 | N16 | 180.0° | 179.8° |
| C10 | C11 | C7 | H29 | 178.9° | 180.0° |
| C11 | C10 | C8 | H30 | 179.9° | 179.7° |
| N13 | C12 | N14 | C11 | 0.4° | 0.0° |
| N13 | C12 | N14 | C21 | 177.1° | 180.0° |
| C12 | N13 | C15 | C10 | 5.2° | 0.0° |
| C12 | N13 | C15 | N16 | 178.1° | 179.7° |
| N13 | C12 | C21 | H40 | 0.0° | 90.0° |
| N13 | C12 | C21 | H42 | 120.0° | 149.9° |
| N13 | C12 | C21 | H41 | 120.0° | 30.0° |
| N14 | C11 | C10 | C15 | 0.2° | 0.0° |
| C11 | N14 | C12 | C21 | 177.5° | 180.0° |
| N14 | C11 | C7 | H29 | 0.3° | 0.0° |
| N14 | C12 | N13 | C15 | 3.7° | 0.0° |
| N14 | C12 | C21 | H40 | 177.2° | 90.0° |
| N14 | C12 | C21 | H42 | 57.2° | 30.1° |
| N14 | C12 | C21 | H41 | 62.8° | 150.0° |
| C10 | C15 | N13 | N16 | 176.7° | 179.8° |
| C10 | C15 | N16 | C17 | 164.8° | 120.1° |
| C10 | C15 | N16 | C20 | 34.7° | 119.0° |
| C15 | C10 | C8 | H30 | 0.1° | 0.0° |
| N13 | C15 | N16 | C17 | 18.2° | 60.1° |
| N13 | C15 | N16 | C20 | 148.4° | 60.7° |
| C15 | N13 | C12 | C21 | 179.5° | 180.0° |
| C15 | N16 | C17 | C20 | 135.4° | 122.3° |
| C15 | N16 | C17 | C18 | 149.3° | 123.3° |
| C15 | N16 | C20 | C19 | 139.4° | 146.4° |
| C15 | N16 | C17 | H33 | 91.6° | 117.4° |
| C15 | N16 | C17 | H32 | 30.1° | 3.9° |
| C15 | N16 | C20 | H38 | 19.3° | 27.5° |
| C15 | N16 | C20 | H39 | 100.5° | 94.8° |
| N16 | C17 | C18 | H33 | 119.2° | 119.4° |
| N16 | C17 | C18 | H32 | 119.2° | 119.4° |
| N16 | C17 | C18 | C19 | 16.2° | 22.2° |
| C17 | N16 | C20 | C19 | 7.0° | 24.1° |
| N16 | C17 | H33 | H32 | 122.4° | 121.2° |
| N16 | C17 | C18 | H35 | 103.8° | 140.7° |
| N16 | C17 | C18 | H34 | 136.2° | 96.1° |
| C17 | N16 | C20 | H38 | 113.1° | 94.7° |
| C17 | N16 | C20 | H39 | 127.1° | 143.0° |
| C17 | C18 | C19 | H35 | 120.0° | 118.4° |
| C17 | C18 | C19 | H34 | 120.0° | 118.3° |
| C18 | C17 | N16 | C20 | 13.8° | 1.0° |
| C17 | C18 | C19 | C20 | 12.1° | 35.6° |
| C18 | C17 | H33 | H32 | 122.4° | 121.1° |
| C17 | C18 | H35 | H34 | 120.0° | 123.2° |
| C17 | C18 | C19 | H37 | 131.4° | 82.5° |
| C17 | C18 | C19 | H36 | 107.2° | 153.8° |
| C18 | C19 | C20 | N16 | 3.3° | 37.0° |
| C18 | C19 | C20 | H37 | 119.3° | 118.0° |
| C18 | C19 | C20 | H36 | 119.3° | 118.1° |
| C19 | C18 | C17 | H33 | 135.4° | 97.1° |
| C19 | C18 | C17 | H32 | 102.9° | 141.7° |
| C19 | C18 | H35 | H34 | 120.0° | 123.2° |
| C18 | C19 | H37 | H36 | 122.0° | 123.8° |
| C18 | C19 | C20 | H38 | 123.3° | 81.8° |
| C18 | C19 | C20 | H39 | 116.8° | 155.9° |
| N16 | C20 | C19 | H38 | 120.1° | 118.8° |
| N16 | C20 | C19 | H39 | 120.1° | 118.9° |
| C20 | N16 | C17 | H33 | 133.0° | 120.4° |
| C20 | N16 | C17 | H32 | 105.3° | 118.4° |
| N16 | C20 | C19 | H37 | 122.6° | 81.0° |
| N16 | C20 | C19 | H36 | 116.1° | 155.1° |
| N16 | C20 | H38 | H39 | 119.7° | 122.3° |
| C20 | C19 | C18 | H35 | 107.9° | 154.0° |
| C20 | C19 | C18 | H34 | 132.2° | 82.7° |
| C20 | C19 | H37 | H36 | 122.0° | 123.9° |
| C19 | C20 | H38 | H39 | 119.7° | 122.3° |
| C12 | C21 | H40 | H42 | 120.0° | 120.0° |
| C12 | C21 | H40 | H41 | 120.0° | 120.0° |
| C12 | C21 | H42 | H41 | 120.0° | 119.9° |
| H22 | C1 | C2 | H23 | 4.0° | 0.0° |
| H22 | C1 | C2 | H24 | 145.4° | 145.0° |
| H22 | C1 | C3 | H26 | 145.7° | 145.0° |
| H22 | C1 | C3 | H25 | 4.9° | 0.0° |
| H22 | C1 | C4 | H27 | 127.4° | 149.3° |
| H22 | C1 | C4 | H28 | 114.9° | 90.7° |
| H23 | C2 | C3 | H26 | 141.0° | 145.0° |
| H23 | C2 | C3 | H25 | 0.4° | 0.0° |
| H24 | C2 | C3 | H26 | 0.4° | 0.1° |
| H24 | C2 | C3 | H25 | 141.1° | 145.0° |
| H30 | C8 | C9 | H31 | 0.1° | 0.0° |
| H33 | C17 | C18 | H35 | 15.4° | 21.3° |
| H33 | C17 | C18 | H34 | 104.6° | 144.6° |
| H32 | C17 | C18 | H35 | 137.1° | 99.9° |
| H32 | C17 | C18 | H34 | 17.1° | 23.4° |
| H35 | C18 | C19 | H37 | 11.4° | 35.9° |
| H35 | C18 | C19 | H36 | 132.8° | 87.9° |
| H34 | C18 | C19 | H37 | 108.5° | 159.2° |
| H34 | C18 | C19 | H36 | 12.8° | 35.4° |
| H37 | C19 | C20 | H38 | 117.3° | 160.2° |
| H37 | C19 | C20 | H39 | 2.5° | 37.9° |
| H36 | C19 | C20 | H38 | 4.0° | 36.3° |
| H36 | C19 | C20 | H39 | 123.8° | 86.0° |
| H40 | C21 | H42 | H41 | 120.0° | 120.1° |
