KKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C16 | doub | 1.21Å | 1.23Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C14 | sing | 1.46Å | 1.45Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O8 | C15 | doub | 1.21Å | 1.25Å | |
| C15 | O9 | sing | 1.34Å | 1.25Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| O3 | C10 | sing | 1.43Å | 1.41Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | N2 | sing | 1.47Å | 1.48Å | |
| C11 | O7 | sing | 1.43Å | 1.43Å | |
| O5 | P1 | doub | 1.48Å | 1.52Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| O6 | P1 | sing | 1.61Å | 1.51Å | |
| C8 | C4 | sing | 1.51Å | 1.51Å | |
| P1 | O1 | sing | 1.61Å | 1.61Å | |
| P1 | O4 | sing | 1.61Å | 1.52Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| O1 | C6 | sing | 1.43Å | 1.46Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| N2 | H18 | sing | 1.01Å | 1.00Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| O4 | H23 | sing | 0.97Å | 0.95Å | |
| O6 | H24 | sing | 0.97Å | 0.95Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| O7 | H27 | sing | 0.97Å | 0.95Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| O9 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C16 | C17 | 121.7° | 120.0° |
| O10 | C16 | N3 | 121.6° | 120.0° |
| C17 | C16 | N3 | 116.7° | 120.0° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C16 | C17 | H15 | 109.4° | 109.4° |
| C16 | N3 | C14 | 122.0° | 120.0° |
| C16 | N3 | H1 | 119.0° | 120.0° |
| N3 | C14 | C15 | 110.5° | 109.5° |
| N3 | C14 | C13 | 113.2° | 109.5° |
| C14 | N3 | H1 | 119.0° | 120.0° |
| N3 | C14 | H28 | 108.3° | 109.4° |
| C15 | C14 | C13 | 109.9° | 109.5° |
| C14 | C15 | O8 | 117.3° | 120.0° |
| C14 | C15 | O9 | 117.0° | 120.0° |
| C15 | C14 | H28 | 107.3° | 109.5° |
| C14 | C13 | C12 | 113.0° | 109.5° |
| C14 | C13 | H11 | 108.6° | 109.5° |
| C14 | C13 | H12 | 108.6° | 109.4° |
| C13 | C14 | H28 | 107.3° | 109.5° |
| O8 | C15 | O9 | 125.7° | 120.0° |
| C15 | O9 | H29 | 109.5° | 117.0° |
| C13 | C12 | C11 | 116.0° | 109.5° |
| C12 | C13 | H11 | 108.5° | 109.5° |
| C12 | C13 | H12 | 108.6° | 109.4° |
| C13 | C12 | H25 | 107.8° | 109.5° |
| C13 | C12 | H26 | 107.8° | 109.5° |
| C12 | C11 | C9 | 113.9° | 109.5° |
| C12 | C11 | O7 | 110.2° | 109.4° |
| C12 | C11 | H22 | 108.0° | 109.4° |
| C11 | C12 | H25 | 107.8° | 109.4° |
| C11 | C12 | H26 | 107.8° | 109.5° |
| O3 | C10 | C9 | 111.2° | 109.5° |
| O3 | C10 | H9 | 109.1° | 109.5° |
| O3 | C10 | H10 | 109.0° | 109.5° |
| C10 | O3 | H21 | 109.5° | 114.1° |
| C11 | C9 | C10 | 111.3° | 109.5° |
| C11 | C9 | N2 | 108.9° | 109.5° |
| C9 | C11 | O7 | 107.6° | 109.5° |
| C11 | C9 | H20 | 107.2° | 109.5° |
| C9 | C11 | H22 | 107.8° | 109.5° |
| C10 | C9 | N2 | 114.0° | 109.5° |
| C9 | C10 | H9 | 109.0° | 109.4° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C10 | C9 | H20 | 107.2° | 109.5° |
| C9 | N2 | C8 | 120.7° | 111.0° |
| C9 | N2 | H18 | 106.6° | 111.0° |
| N2 | C9 | H20 | 107.9° | 109.4° |
| O7 | C11 | H22 | 109.2° | 109.5° |
| C11 | O7 | H27 | 109.5° | 114.0° |
| O5 | P1 | O6 | 113.4° | 109.5° |
| O5 | P1 | O1 | 103.7° | 109.4° |
| O5 | P1 | O4 | 113.3° | 109.5° |
| N2 | C8 | C4 | 113.2° | 109.5° |
| N2 | C8 | H7 | 108.5° | 109.4° |
| N2 | C8 | H8 | 108.6° | 109.5° |
| C8 | N2 | H18 | 106.6° | 111.0° |
| O6 | P1 | O1 | 106.8° | 109.5° |
| O6 | P1 | O4 | 112.4° | 109.5° |
| P1 | O6 | H24 | 109.5° | 114.0° |
| C8 | C4 | C3 | 120.9° | 120.8° |
| C8 | C4 | C5 | 120.4° | 120.8° |
| C4 | C8 | H7 | 108.6° | 109.5° |
| C4 | C8 | H8 | 108.5° | 109.5° |
| O1 | P1 | O4 | 106.3° | 109.5° |
| P1 | O1 | C6 | 121.1° | 123.0° |
| P1 | O4 | H23 | 109.5° | 114.0° |
| O2 | C3 | C4 | 120.7° | 120.4° |
| O2 | C3 | C2 | 119.6° | 120.5° |
| C3 | O2 | H17 | 109.5° | 114.0° |
| O1 | C6 | C5 | 110.5° | 109.5° |
| O1 | C6 | H2 | 109.2° | 109.4° |
| O1 | C6 | H3 | 109.2° | 109.5° |
| C3 | C4 | C5 | 118.6° | 118.3° |
| C4 | C3 | C2 | 119.6° | 119.1° |
| C4 | C5 | C6 | 121.6° | 120.4° |
| C4 | C5 | C1 | 117.8° | 119.2° |
| C3 | C2 | C7 | 121.2° | 119.7° |
| C3 | C2 | N1 | 120.4° | 120.6° |
| C6 | C5 | C1 | 120.6° | 120.4° |
| C5 | C6 | H2 | 109.2° | 109.5° |
| C5 | C6 | H3 | 109.2° | 109.5° |
| C5 | C1 | N1 | 123.2° | 120.9° |
| C5 | C1 | H16 | 118.4° | 119.5° |
| C7 | C2 | N1 | 118.3° | 119.7° |
| C2 | C7 | H4 | 109.5° | 109.5° |
| C2 | C7 | H5 | 109.4° | 109.5° |
| C2 | C7 | H6 | 109.4° | 109.5° |
| C2 | N1 | C1 | 120.3° | 121.8° |
| N1 | C1 | H16 | 118.4° | 119.6° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.4° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H25 | C12 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C16 | C17 | N3 | 179.0° | 180.0° |
| O10 | C16 | N3 | C14 | 10.6° | 5.2° |
| O10 | C16 | N3 | H1 | 169.4° | 174.7° |
| O10 | C16 | C17 | H13 | 0.0° | 89.8° |
| O10 | C16 | C17 | H14 | 120.0° | 30.2° |
| O10 | C16 | C17 | H15 | 120.0° | 150.2° |
| C17 | C16 | N3 | C14 | 168.3° | 174.7° |
| C17 | C16 | N3 | H1 | 11.7° | 5.3° |
| C16 | C17 | H13 | H14 | 120.0° | 120.0° |
| C16 | C17 | H13 | H15 | 120.0° | 119.9° |
| C16 | C17 | H14 | H15 | 120.0° | 120.0° |
| C16 | N3 | C14 | H1 | 180.0° | 179.9° |
| C16 | N3 | C14 | C15 | 67.5° | 102.6° |
| C16 | N3 | C14 | C13 | 168.7° | 137.3° |
| N3 | C16 | C17 | H13 | 179.0° | 90.2° |
| N3 | C16 | C17 | H14 | 58.9° | 149.8° |
| N3 | C16 | C17 | H15 | 61.1° | 29.8° |
| C16 | N3 | C14 | H28 | 49.7° | 17.3° |
| N3 | C14 | C15 | C13 | 125.7° | 120.1° |
| N3 | C14 | C15 | H28 | 117.9° | 120.0° |
| N3 | C14 | C13 | H28 | 119.5° | 120.0° |
| N3 | C14 | C15 | O8 | 135.4° | 0.0° |
| N3 | C14 | C15 | O9 | 44.6° | 180.0° |
| N3 | C14 | C13 | C12 | 164.0° | 66.0° |
| N3 | C14 | C13 | H11 | 43.5° | 174.0° |
| N3 | C14 | C13 | H12 | 75.4° | 53.9° |
| C15 | C14 | C13 | H28 | 116.4° | 120.0° |
| C14 | C15 | O8 | O9 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 71.9° | 174.0° |
| C15 | C14 | N3 | H1 | 112.5° | 77.3° |
| C15 | C14 | C13 | H11 | 167.6° | 53.9° |
| C15 | C14 | C13 | H12 | 48.7° | 66.1° |
| C14 | C15 | O9 | H29 | 180.0° | 180.0° |
| C13 | C14 | C15 | O8 | 98.9° | 120.0° |
| C13 | C14 | C15 | O9 | 81.1° | 60.0° |
| C14 | C13 | C12 | H11 | 120.6° | 120.0° |
| C14 | C13 | C12 | H12 | 120.6° | 119.9° |
| C14 | C13 | C12 | C11 | 175.1° | 175.8° |
| C13 | C14 | N3 | H1 | 11.3° | 42.7° |
| C14 | C13 | H11 | H12 | 118.4° | 120.0° |
| C14 | C13 | C12 | H25 | 54.1° | 64.3° |
| C14 | C13 | C12 | H26 | 63.9° | 55.8° |
| O8 | C15 | C14 | H28 | 17.5° | 120.0° |
| O8 | C15 | O9 | H29 | 0.0° | 0.0° |
| O9 | C15 | C14 | H28 | 162.5° | 60.0° |
| C13 | C12 | C11 | H25 | 121.0° | 120.0° |
| C13 | C12 | C11 | H26 | 120.9° | 120.0° |
| C13 | C12 | C11 | C9 | 156.7° | 170.4° |
| C13 | C12 | C11 | O7 | 35.6° | 69.6° |
| C12 | C13 | H11 | H12 | 118.3° | 120.0° |
| C13 | C12 | C11 | H22 | 83.6° | 50.4° |
| C13 | C12 | H25 | H26 | 117.0° | 120.0° |
| C12 | C13 | C14 | H28 | 44.5° | 54.0° |
| C12 | C11 | C9 | O7 | 122.5° | 120.0° |
| C12 | C11 | C9 | H22 | 119.8° | 120.0° |
| C12 | C11 | C9 | C10 | 59.3° | 175.9° |
| C12 | C11 | C9 | N2 | 174.2° | 64.1° |
| C12 | C11 | O7 | H22 | 118.4° | 119.9° |
| C11 | C12 | C13 | H11 | 64.3° | 64.2° |
| C11 | C12 | C13 | H12 | 54.6° | 55.9° |
| C12 | C11 | C9 | H20 | 57.7° | 55.8° |
| C11 | C12 | H25 | H26 | 117.0° | 120.0° |
| C12 | C11 | O7 | H27 | 180.0° | 60.0° |
| O3 | C10 | C9 | C11 | 163.6° | 55.0° |
| O3 | C10 | C9 | H9 | 120.3° | 120.0° |
| O3 | C10 | C9 | H10 | 120.3° | 120.0° |
| O3 | C10 | C9 | N2 | 72.7° | 65.0° |
| O3 | C10 | H9 | H10 | 119.2° | 120.0° |
| O3 | C10 | C9 | H20 | 46.6° | 175.1° |
| C11 | C9 | C10 | N2 | 123.6° | 120.0° |
| C11 | C9 | C10 | H20 | 117.0° | 120.1° |
| C11 | C9 | N2 | H20 | 116.1° | 120.0° |
| C9 | C11 | O7 | H22 | 116.8° | 120.1° |
| C11 | C9 | N2 | C8 | 136.9° | 161.9° |
| C11 | C9 | C10 | H9 | 43.3° | 65.0° |
| C11 | C9 | C10 | H10 | 76.1° | 175.0° |
| C11 | C9 | N2 | H18 | 101.5° | 37.9° |
| C9 | C11 | C12 | H25 | 82.4° | 50.5° |
| C9 | C11 | C12 | H26 | 35.7° | 69.5° |
| C9 | C11 | O7 | H27 | 55.2° | 60.0° |
| C10 | C9 | N2 | H20 | 119.0° | 120.0° |
| C10 | C9 | C11 | O7 | 178.2° | 64.1° |
| C10 | C9 | N2 | C8 | 12.0° | 78.1° |
| C9 | C10 | H9 | H10 | 119.2° | 120.0° |
| C10 | C9 | N2 | H18 | 133.6° | 157.9° |
| C9 | C10 | O3 | H21 | 180.0° | 180.0° |
| C10 | C9 | C11 | H22 | 60.5° | 55.9° |
| N2 | C9 | C11 | O7 | 51.7° | 55.9° |
| C9 | N2 | C8 | H18 | 121.6° | 124.0° |
| C9 | N2 | C8 | C4 | 179.8° | 129.3° |
| C9 | N2 | C8 | H7 | 59.6° | 9.3° |
| C9 | N2 | C8 | H8 | 59.2° | 110.6° |
| N2 | C9 | C10 | H9 | 167.0° | 175.0° |
| N2 | C9 | C10 | H10 | 47.5° | 55.0° |
| N2 | C9 | C11 | H22 | 65.9° | 175.9° |
| O7 | C11 | C9 | H20 | 64.8° | 175.8° |
| O7 | C11 | C12 | H25 | 156.6° | 170.5° |
| O7 | C11 | C12 | H26 | 85.3° | 50.5° |
| O5 | P1 | O6 | O1 | 113.6° | 119.9° |
| O5 | P1 | O6 | O4 | 130.1° | 120.0° |
| O5 | P1 | O1 | O4 | 119.7° | 120.0° |
| O5 | P1 | O1 | C6 | 166.3° | 62.4° |
| O5 | P1 | O4 | H23 | 0.0° | 60.0° |
| O5 | P1 | O6 | H24 | 0.0° | 175.0° |
| N2 | C8 | C4 | H7 | 120.5° | 120.0° |
| N2 | C8 | C4 | H8 | 120.6° | 120.1° |
| N2 | C8 | C4 | C3 | 3.6° | 88.8° |
| N2 | C8 | C4 | C5 | 175.0° | 91.2° |
| N2 | C8 | H7 | H8 | 118.3° | 120.0° |
| C8 | N2 | C9 | H20 | 107.0° | 41.9° |
| O6 | P1 | O1 | O4 | 120.2° | 120.0° |
| O6 | P1 | O1 | C6 | 73.7° | 57.6° |
| O6 | P1 | O4 | H23 | 130.2° | 60.0° |
| C8 | C4 | C3 | O2 | 1.1° | 0.0° |
| C8 | C4 | C3 | C5 | 178.6° | 180.0° |
| C8 | C4 | C3 | C2 | 178.8° | 180.0° |
| C8 | C4 | C5 | C6 | 0.6° | 0.0° |
| C8 | C4 | C5 | C1 | 178.9° | 180.0° |
| C4 | C8 | H7 | H8 | 118.3° | 120.0° |
| C4 | C8 | N2 | H18 | 58.2° | 5.3° |
| P1 | O1 | C6 | C5 | 152.3° | 170.4° |
| P1 | O1 | C6 | H2 | 32.2° | 50.3° |
| P1 | O1 | C6 | H3 | 87.5° | 69.6° |
| O1 | P1 | O4 | H23 | 113.3° | 179.9° |
| O1 | P1 | O6 | H24 | 113.6° | 55.0° |
| O4 | P1 | O1 | C6 | 46.6° | 177.6° |
| O4 | P1 | O6 | H24 | 130.1° | 65.0° |
| O2 | C3 | C4 | C2 | 179.9° | 180.0° |
| O2 | C3 | C4 | C5 | 179.7° | 180.0° |
| O2 | C3 | C2 | C7 | 0.3° | 0.0° |
| O2 | C3 | C2 | N1 | 179.9° | 179.9° |
| O1 | C6 | C5 | C4 | 63.4° | 177.9° |
| O1 | C6 | C5 | H2 | 120.1° | 120.0° |
| O1 | C6 | C5 | H3 | 120.1° | 120.1° |
| O1 | C6 | C5 | C1 | 117.1° | 2.2° |
| O1 | C6 | H2 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | C6 | 179.3° | 180.0° |
| C3 | C4 | C5 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | C7 | 179.8° | 180.0° |
| C4 | C3 | C2 | N1 | 0.0° | 0.1° |
| C3 | C4 | C8 | H7 | 124.1° | 151.2° |
| C3 | C4 | C8 | H8 | 117.0° | 31.2° |
| C4 | C3 | O2 | H17 | 180.0° | 90.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C1 | 179.5° | 180.0° |
| C4 | C5 | C1 | N1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H2 | 56.7° | 62.2° |
| C4 | C5 | C6 | H3 | 176.5° | 57.8° |
| C5 | C4 | C8 | H7 | 54.5° | 28.8° |
| C5 | C4 | C8 | H8 | 64.4° | 148.8° |
| C4 | C5 | C1 | H16 | 179.8° | 180.0° |
| C3 | C2 | C7 | N1 | 179.8° | 179.9° |
| C3 | C2 | N1 | C1 | 0.1° | 0.1° |
| C3 | C2 | C7 | H4 | 179.8° | 90.0° |
| C3 | C2 | C7 | H5 | 59.8° | 30.0° |
| C3 | C2 | C7 | H6 | 60.2° | 150.0° |
| C2 | C3 | O2 | H17 | 0.1° | 90.0° |
| C6 | C5 | C1 | N1 | 179.3° | 180.0° |
| C5 | C6 | H2 | H3 | 119.5° | 120.0° |
| C6 | C5 | C1 | H16 | 0.7° | 0.1° |
| C5 | C1 | N1 | C2 | 0.0° | 0.0° |
| C5 | C1 | N1 | H16 | 180.0° | 179.9° |
| C1 | C5 | C6 | H2 | 122.8° | 117.8° |
| C1 | C5 | C6 | H3 | 3.0° | 122.2° |
| C7 | C2 | N1 | C1 | 179.9° | 180.0° |
| C2 | C7 | H4 | H5 | 120.0° | 120.1° |
| C2 | C7 | H4 | H6 | 120.0° | 120.0° |
| C2 | C7 | H5 | H6 | 120.0° | 120.0° |
| N1 | C2 | C7 | H4 | 0.0° | 90.0° |
| N1 | C2 | C7 | H5 | 120.0° | 149.9° |
| N1 | C2 | C7 | H6 | 120.0° | 29.9° |
| C2 | N1 | C1 | H16 | 180.0° | 179.9° |
| H1 | N3 | C14 | H28 | 130.3° | 162.7° |
| H4 | C7 | H5 | H6 | 120.0° | 119.9° |
| H7 | C8 | N2 | H18 | 178.7° | 114.7° |
| H8 | C8 | N2 | H18 | 62.4° | 125.4° |
| H9 | C10 | C9 | H20 | 73.7° | 55.0° |
| H9 | C10 | O3 | H21 | 59.7° | 60.0° |
| H10 | C10 | C9 | H20 | 166.9° | 64.9° |
| H10 | C10 | O3 | H21 | 59.8° | 60.0° |
| H11 | C13 | C12 | H25 | 174.7° | 55.8° |
| H11 | C13 | C12 | H26 | 56.6° | 175.8° |
| H11 | C13 | C14 | H28 | 76.0° | 66.1° |
| H12 | C13 | C12 | H25 | 66.4° | 175.8° |
| H12 | C13 | C12 | H26 | 175.5° | 64.1° |
| H12 | C13 | C14 | H28 | 165.1° | 173.9° |
| H13 | C17 | H14 | H15 | 120.0° | 120.0° |
| H18 | N2 | C9 | H20 | 14.6° | 82.1° |
| H20 | C9 | C11 | H22 | 177.5° | 64.1° |
| H22 | C11 | C12 | H25 | 37.4° | 69.6° |
| H22 | C11 | C12 | H26 | 155.4° | 170.4° |
| H22 | C11 | O7 | H27 | 61.6° | 179.9° |
