KYX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C23 | sing | 1.46Å | 1.42Å | Aromatic |
| C27 | N26 | doub | 1.30Å | 1.32Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | C24 | doub | 1.41Å | 1.44Å | Aromatic |
| N26 | N25 | sing | 1.40Å | 1.36Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | N25 | sing | 1.36Å | 1.41Å | Aromatic |
| C24 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | C02 | sing | 1.47Å | 1.52Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | N03 | sing | 1.35Å | 1.43Å | |
| N03 | C04 | sing | 1.40Å | 1.45Å | |
| C04 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.35Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C07 | N08 | sing | 1.40Å | 1.46Å | |
| O16 | C09 | doub | 1.22Å | 1.23Å | |
| N08 | C09 | sing | 1.35Å | 1.47Å | |
| C09 | N10 | sing | 1.35Å | 1.44Å | |
| N10 | C11 | sing | 1.46Å | 1.40Å | |
| C14 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å | |
| N08 | H21 | sing | 0.97Å | 1.00Å | |
| N10 | H22 | sing | 0.97Å | 1.00Å | |
| N25 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 118.0° | 120.0° |
| C22 | C21 | C20 | 121.1° | 120.7° |
| C22 | C21 | H9 | 119.5° | 119.7° |
| C21 | C22 | H10 | 121.0° | 119.9° |
| C22 | C23 | C27 | 134.0° | 133.9° |
| C22 | C23 | C24 | 120.9° | 119.9° |
| C23 | C22 | H10 | 121.0° | 120.1° |
| C23 | C27 | N26 | 112.4° | 107.7° |
| C27 | C23 | C24 | 105.1° | 106.2° |
| C23 | C27 | H19 | 123.8° | 126.1° |
| C27 | N26 | N25 | 105.8° | 110.0° |
| N26 | C27 | H19 | 123.8° | 126.2° |
| C21 | C20 | C19 | 122.1° | 120.5° |
| C21 | C20 | H8 | 119.0° | 119.8° |
| C20 | C21 | H9 | 119.4° | 119.6° |
| C23 | C24 | N25 | 103.7° | 106.9° |
| C23 | C24 | C19 | 121.0° | 119.4° |
| N26 | N25 | C24 | 113.0° | 109.2° |
| N26 | N25 | H23 | 123.5° | 125.4° |
| C20 | C19 | C24 | 117.0° | 119.5° |
| C20 | C19 | C02 | 122.5° | 120.3° |
| C19 | C20 | H8 | 118.9° | 119.7° |
| N25 | C24 | C19 | 135.3° | 133.7° |
| C24 | N25 | H23 | 123.5° | 125.5° |
| C24 | C19 | C02 | 120.6° | 120.2° |
| C19 | C02 | O01 | 119.1° | 120.0° |
| C19 | C02 | N03 | 116.8° | 120.0° |
| O01 | C02 | N03 | 124.1° | 120.0° |
| C02 | N03 | C04 | 133.0° | 120.0° |
| C02 | N03 | H20 | 113.5° | 120.0° |
| N03 | C04 | C18 | 119.4° | 120.0° |
| N03 | C04 | C05 | 125.4° | 120.0° |
| C04 | N03 | H20 | 113.5° | 120.0° |
| C18 | C04 | C05 | 115.2° | 120.0° |
| C04 | C18 | C17 | 122.4° | 120.0° |
| C04 | C18 | H18 | 118.8° | 120.0° |
| C04 | C05 | C06 | 122.2° | 120.0° |
| C04 | C05 | H11 | 118.9° | 120.0° |
| C18 | C17 | C07 | 126.0° | 120.0° |
| C18 | C17 | H7 | 117.0° | 120.0° |
| C17 | C18 | H18 | 118.8° | 120.0° |
| C05 | C06 | C07 | 120.7° | 120.0° |
| C06 | C05 | H11 | 118.9° | 120.0° |
| C05 | C06 | H12 | 119.7° | 120.0° |
| C17 | C07 | C06 | 113.5° | 120.0° |
| C17 | C07 | N08 | 116.9° | 120.0° |
| C07 | C17 | H7 | 117.1° | 120.0° |
| C06 | C07 | N08 | 129.6° | 120.0° |
| C07 | C06 | H12 | 119.6° | 120.0° |
| C07 | N08 | C09 | 120.8° | 120.0° |
| C07 | N08 | H21 | 119.6° | 120.0° |
| O16 | C09 | N08 | 121.2° | 120.0° |
| O16 | C09 | N10 | 113.3° | 120.0° |
| N08 | C09 | N10 | 125.4° | 120.0° |
| C09 | N08 | H21 | 119.6° | 119.9° |
| C09 | N10 | C11 | 133.1° | 120.0° |
| C09 | N10 | H22 | 113.4° | 120.0° |
| N10 | C11 | C12 | 113.3° | 109.5° |
| N10 | C11 | H13 | 108.5° | 109.5° |
| N10 | C11 | H14 | 108.5° | 109.5° |
| C11 | N10 | H22 | 113.5° | 120.0° |
| C14 | C12 | C11 | 109.0° | 109.4° |
| C14 | C12 | C13 | 105.7° | 109.5° |
| C14 | C12 | C15 | 110.5° | 109.5° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| C11 | C12 | C13 | 110.1° | 109.5° |
| C11 | C12 | C15 | 112.8° | 109.5° |
| C12 | C11 | H13 | 108.5° | 109.5° |
| C12 | C11 | H14 | 108.5° | 109.4° |
| C13 | C12 | C15 | 108.4° | 109.5° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.4° |
| C12 | C15 | H4 | 109.5° | 109.5° |
| C12 | C15 | H5 | 109.5° | 109.5° |
| C12 | C15 | H6 | 109.5° | 109.4° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.4° | 109.4° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H10 | 180.0° | 180.0° |
| C21 | C22 | C23 | C27 | 179.9° | 179.9° |
| C22 | C21 | C20 | H9 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.3° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H8 | 179.8° | 179.8° |
| C22 | C23 | C27 | C24 | 179.5° | 179.6° |
| C22 | C23 | C27 | N26 | 179.7° | 179.9° |
| C23 | C22 | C21 | C20 | 0.4° | 0.0° |
| C22 | C23 | C24 | N25 | 180.0° | 179.9° |
| C22 | C23 | C24 | C19 | 0.0° | 0.5° |
| C23 | C22 | C21 | H9 | 179.6° | 180.0° |
| C22 | C23 | C27 | H19 | 0.3° | 0.2° |
| C23 | C27 | N26 | H19 | 180.0° | 179.9° |
| C23 | C27 | N26 | N25 | 0.8° | 0.0° |
| C27 | C23 | C24 | N25 | 0.5° | 0.4° |
| C27 | C23 | C24 | C19 | 179.6° | 179.8° |
| C27 | C23 | C22 | H10 | 0.1° | 0.1° |
| N26 | C27 | C23 | C24 | 0.8° | 0.3° |
| C27 | N26 | N25 | C24 | 0.5° | 0.2° |
| C27 | N26 | N25 | H23 | 179.5° | 179.3° |
| C21 | C20 | C19 | H8 | 180.0° | 179.8° |
| C21 | C20 | C19 | C24 | 0.7° | 0.2° |
| C21 | C20 | C19 | C02 | 179.2° | 179.7° |
| C20 | C21 | C22 | H10 | 179.6° | 180.0° |
| C23 | C24 | N25 | N26 | 0.0° | 0.4° |
| C23 | C24 | C19 | C20 | 0.6° | 0.5° |
| C23 | C24 | N25 | C19 | 180.0° | 179.2° |
| C23 | C24 | C19 | C02 | 179.3° | 179.4° |
| C24 | C23 | C22 | H10 | 179.5° | 179.7° |
| C24 | C23 | C27 | H19 | 179.2° | 179.8° |
| C23 | C24 | N25 | H23 | 180.0° | 179.1° |
| N26 | N25 | C24 | H23 | 180.0° | 179.5° |
| N26 | N25 | C24 | C19 | 180.0° | 179.6° |
| N25 | N26 | C27 | H19 | 179.2° | 179.9° |
| C20 | C19 | C24 | N25 | 179.3° | 179.6° |
| C20 | C19 | C24 | C02 | 179.9° | 179.9° |
| C20 | C19 | C02 | O01 | 5.7° | 180.0° |
| C20 | C19 | C02 | N03 | 170.7° | 0.0° |
| C19 | C20 | C21 | H9 | 179.8° | 180.0° |
| N25 | C24 | C19 | C02 | 0.7° | 0.3° |
| C24 | C19 | C02 | O01 | 174.4° | 0.1° |
| C24 | C19 | C02 | N03 | 9.2° | 179.9° |
| C24 | C19 | C20 | H8 | 179.3° | 180.0° |
| C19 | C24 | N25 | H23 | 0.1° | 0.1° |
| C19 | C02 | O01 | N03 | 176.1° | 180.0° |
| C19 | C02 | N03 | C04 | 176.4° | 175.4° |
| C02 | C19 | C20 | H8 | 0.8° | 0.1° |
| C19 | C02 | N03 | H20 | 3.6° | 4.6° |
| O01 | C02 | N03 | C04 | 7.4° | 4.6° |
| O01 | C02 | N03 | H20 | 172.6° | 175.4° |
| C02 | N03 | C04 | H20 | 180.0° | 180.0° |
| C02 | N03 | C04 | C18 | 150.2° | 144.9° |
| C02 | N03 | C04 | C05 | 27.5° | 35.1° |
| N03 | C04 | C18 | C05 | 178.0° | 180.0° |
| N03 | C04 | C18 | C17 | 178.5° | 180.0° |
| N03 | C04 | C05 | C06 | 179.2° | 179.7° |
| N03 | C04 | C05 | H11 | 0.8° | 0.0° |
| N03 | C04 | C18 | H18 | 1.5° | 0.0° |
| C04 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C04 | C05 | C06 | 1.4° | 0.3° |
| C04 | C18 | C17 | C07 | 0.8° | 0.0° |
| C04 | C18 | C17 | H7 | 179.2° | 179.8° |
| C18 | C04 | C05 | H11 | 178.6° | 180.0° |
| C18 | C04 | N03 | H20 | 29.8° | 35.1° |
| C05 | C04 | C18 | C17 | 0.6° | 0.0° |
| C04 | C05 | C06 | H11 | 180.0° | 179.8° |
| C04 | C05 | C06 | C07 | 0.9° | 0.6° |
| C04 | C05 | C06 | H12 | 179.1° | 179.9° |
| C05 | C04 | C18 | H18 | 179.4° | 180.0° |
| C05 | C04 | N03 | H20 | 152.5° | 144.9° |
| C18 | C17 | C07 | H7 | 180.0° | 179.7° |
| C18 | C17 | C07 | C06 | 1.2° | 0.3° |
| C18 | C17 | C07 | N08 | 179.8° | 179.8° |
| C05 | C06 | C07 | C17 | 0.3° | 0.6° |
| C05 | C06 | C07 | H12 | 180.0° | 179.4° |
| C05 | C06 | C07 | N08 | 178.7° | 179.5° |
| C17 | C07 | C06 | N08 | 178.3° | 179.9° |
| C17 | C07 | N08 | C09 | 34.7° | 144.9° |
| C17 | C07 | C06 | H12 | 179.6° | 180.0° |
| C07 | C17 | C18 | H18 | 179.2° | 180.0° |
| C17 | C07 | N08 | H21 | 145.2° | 35.1° |
| C06 | C07 | N08 | C09 | 147.0° | 35.0° |
| C06 | C07 | C17 | H7 | 178.8° | 180.0° |
| C07 | C06 | C05 | H11 | 179.1° | 179.7° |
| C06 | C07 | N08 | H21 | 33.1° | 145.0° |
| C07 | N08 | C09 | O16 | 4.3° | 4.7° |
| C07 | N08 | C09 | H21 | 180.0° | 180.0° |
| C07 | N08 | C09 | N10 | 178.3° | 175.4° |
| N08 | C07 | C17 | H7 | 0.2° | 0.1° |
| N08 | C07 | C06 | H12 | 1.3° | 0.1° |
| O16 | C09 | N08 | N10 | 177.4° | 179.9° |
| O16 | C09 | N10 | C11 | 178.0° | 0.1° |
| O16 | C09 | N08 | H21 | 175.8° | 175.4° |
| O16 | C09 | N10 | H22 | 1.9° | 180.0° |
| N08 | C09 | N10 | C11 | 4.4° | 180.0° |
| N08 | C09 | N10 | H22 | 175.6° | 0.1° |
| C09 | N10 | C11 | H22 | 180.0° | 179.9° |
| C09 | N10 | C11 | C12 | 119.5° | 180.0° |
| C09 | N10 | C11 | H13 | 1.1° | 59.9° |
| C09 | N10 | C11 | H14 | 119.9° | 60.1° |
| N10 | C09 | N08 | H21 | 1.6° | 4.5° |
| N10 | C11 | C12 | C14 | 42.3° | 60.0° |
| N10 | C11 | C12 | H13 | 120.6° | 120.1° |
| N10 | C11 | C12 | H14 | 120.6° | 120.0° |
| N10 | C11 | C12 | C13 | 73.2° | 60.0° |
| N10 | C11 | C12 | C15 | 165.5° | 180.0° |
| N10 | C11 | H13 | H14 | 118.2° | 120.0° |
| C14 | C12 | C11 | C13 | 115.6° | 120.0° |
| C14 | C12 | C11 | C15 | 123.2° | 120.0° |
| C14 | C12 | C13 | C15 | 118.5° | 120.0° |
| C14 | C12 | C13 | H1 | 180.0° | 179.9° |
| C14 | C12 | C13 | H2 | 60.0° | 60.0° |
| C14 | C12 | C13 | H3 | 60.0° | 60.0° |
| C14 | C12 | C15 | H4 | 180.0° | 60.0° |
| C14 | C12 | C15 | H5 | 60.0° | 60.0° |
| C14 | C12 | C15 | H6 | 60.0° | 180.0° |
| C14 | C12 | C11 | H13 | 78.3° | 60.0° |
| C14 | C12 | C11 | H14 | 162.9° | 180.0° |
| C12 | C14 | H15 | H16 | 120.0° | 120.0° |
| C12 | C14 | H15 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| C11 | C12 | C13 | C15 | 123.9° | 120.0° |
| C11 | C12 | C13 | H1 | 62.4° | 60.0° |
| C11 | C12 | C13 | H2 | 57.6° | 179.9° |
| C11 | C12 | C13 | H3 | 177.6° | 60.0° |
| C11 | C12 | C15 | H4 | 57.7° | 60.0° |
| C11 | C12 | C15 | H5 | 177.7° | 180.0° |
| C11 | C12 | C15 | H6 | 62.3° | 60.0° |
| C12 | C11 | H13 | H14 | 118.3° | 119.9° |
| C11 | C12 | C14 | H15 | 180.0° | 60.0° |
| C11 | C12 | C14 | H16 | 60.0° | 179.9° |
| C11 | C12 | C14 | H17 | 60.0° | 60.0° |
| C12 | C11 | N10 | H22 | 60.5° | 0.1° |
| C12 | C13 | H1 | H2 | 120.0° | 120.1° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | C15 | H4 | 64.6° | 180.0° |
| C13 | C12 | C15 | H5 | 55.5° | 60.0° |
| C13 | C12 | C15 | H6 | 175.4° | 60.0° |
| C13 | C12 | C11 | H13 | 166.2° | 180.0° |
| C13 | C12 | C11 | H14 | 47.3° | 60.1° |
| C13 | C12 | C14 | H15 | 61.6° | 60.0° |
| C13 | C12 | C14 | H16 | 58.4° | 60.0° |
| C13 | C12 | C14 | H17 | 178.4° | 180.0° |
| C15 | C12 | C13 | H1 | 61.5° | 60.0° |
| C15 | C12 | C13 | H2 | 178.5° | 60.0° |
| C15 | C12 | C13 | H3 | 58.5° | 180.0° |
| C12 | C15 | H4 | H5 | 120.0° | 120.0° |
| C12 | C15 | H4 | H6 | 120.0° | 120.0° |
| C12 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C12 | C11 | H13 | 44.9° | 59.9° |
| C15 | C12 | C11 | H14 | 73.9° | 60.0° |
| C15 | C12 | C14 | H15 | 55.5° | 180.0° |
| C15 | C12 | C14 | H16 | 175.5° | 60.1° |
| C15 | C12 | C14 | H17 | 64.5° | 60.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H7 | C17 | C18 | H18 | 0.8° | 0.2° |
| H8 | C20 | C21 | H9 | 0.2° | 0.2° |
| H9 | C21 | C22 | H10 | 0.4° | 0.0° |
| H11 | C05 | C06 | H12 | 0.9° | 0.3° |
| H13 | C11 | N10 | H22 | 178.9° | 120.0° |
| H14 | C11 | N10 | H22 | 60.1° | 120.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
