KXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C10 | sing | 1.48Å | 1.49Å | |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| C11 | CL | sing | 1.74Å | 1.73Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C | O1 | doub | 1.21Å | 1.22Å | |
| C | O | sing | 1.34Å | 1.31Å | |
| C2 | N | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| O | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | C13 | 120.9° | 119.8° |
| C14 | C15 | H4 | 119.9° | 119.9° |
| C15 | C14 | H5 | 119.6° | 120.1° |
| C15 | C16 | C17 | 119.7° | 120.3° |
| C15 | C16 | H3 | 120.1° | 119.9° |
| C16 | C15 | H4 | 119.9° | 120.0° |
| C14 | C13 | C10 | 121.1° | 120.1° |
| C14 | C13 | C18 | 118.1° | 119.8° |
| C13 | C14 | H5 | 119.6° | 120.1° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C16 | C17 | H2 | 119.9° | 119.9° |
| C17 | C16 | H3 | 120.1° | 119.8° |
| C10 | C13 | C18 | 120.8° | 120.1° |
| C13 | C10 | C9 | 118.1° | 120.2° |
| C13 | C10 | C11 | 124.4° | 120.1° |
| C13 | C18 | C17 | 120.8° | 119.9° |
| C13 | C18 | H1 | 119.6° | 120.1° |
| C17 | C18 | H1 | 119.6° | 120.0° |
| C18 | C17 | H2 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.8° | 119.9° |
| C9 | C10 | C11 | 117.4° | 119.7° |
| C10 | C9 | H6 | 119.6° | 120.0° |
| C9 | C8 | C7 | 121.3° | 120.2° |
| C8 | C9 | H6 | 119.6° | 120.1° |
| C9 | C8 | H7 | 119.4° | 119.9° |
| C10 | C11 | CL | 120.4° | 120.1° |
| C10 | C11 | C12 | 121.8° | 119.9° |
| C8 | C7 | C12 | 118.3° | 120.3° |
| C8 | C7 | C6 | 120.2° | 119.8° |
| C7 | C8 | H7 | 119.3° | 120.0° |
| C | C1 | C2 | 113.3° | 109.5° |
| C1 | C | O1 | 123.0° | 120.0° |
| C1 | C | O | 113.7° | 120.0° |
| C | C1 | H20 | 108.5° | 109.4° |
| C | C1 | H21 | 108.5° | 109.5° |
| C1 | C2 | O2 | 120.9° | 120.0° |
| C1 | C2 | N | 116.0° | 120.0° |
| C2 | C1 | H20 | 108.5° | 109.5° |
| C2 | C1 | H21 | 108.5° | 109.5° |
| O2 | C2 | N | 123.1° | 120.0° |
| CL | C11 | C12 | 117.9° | 120.1° |
| C11 | C12 | C7 | 120.3° | 120.1° |
| C11 | C12 | H8 | 119.8° | 120.0° |
| C12 | C7 | C6 | 121.2° | 119.9° |
| C7 | C12 | H8 | 119.8° | 119.9° |
| C7 | C6 | N1 | 114.9° | 109.5° |
| C7 | C6 | H9 | 108.1° | 109.4° |
| C7 | C6 | H10 | 108.1° | 109.5° |
| O1 | C | O | 123.3° | 120.0° |
| C | O | H22 | 109.5° | 117.0° |
| C2 | N | C3 | 124.5° | 120.0° |
| C2 | N | H19 | 117.7° | 120.0° |
| C6 | N1 | C5 | 112.5° | 111.0° |
| N1 | C6 | H9 | 108.1° | 109.5° |
| N1 | C6 | H10 | 108.1° | 109.5° |
| C6 | N1 | H11 | 108.7° | 111.0° |
| N1 | C5 | C4 | 112.0° | 109.5° |
| C5 | N1 | H11 | 108.7° | 111.1° |
| N1 | C5 | H13 | 108.8° | 109.5° |
| N1 | C5 | H14 | 108.8° | 109.4° |
| N | C3 | C4 | 112.0° | 109.5° |
| N | C3 | H17 | 108.8° | 109.5° |
| N | C3 | H18 | 108.8° | 109.5° |
| C3 | N | H19 | 117.8° | 120.0° |
| C5 | C4 | C3 | 116.4° | 109.5° |
| C4 | C5 | H13 | 108.8° | 109.5° |
| C4 | C5 | H14 | 108.9° | 109.4° |
| C5 | C4 | H15 | 107.7° | 109.5° |
| C5 | C4 | H16 | 107.7° | 109.5° |
| C3 | C4 | H15 | 107.7° | 109.5° |
| C3 | C4 | H16 | 107.7° | 109.5° |
| C4 | C3 | H17 | 108.9° | 109.5° |
| C4 | C3 | H18 | 108.9° | 109.4° |
| H9 | C6 | H10 | 109.4° | 109.5° |
| H13 | C5 | H14 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.5° | 109.4° |
| H17 | C3 | H18 | 109.4° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H4 | 180.0° | 179.4° |
| C15 | C14 | C13 | H5 | 180.0° | 179.4° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C15 | C14 | C13 | C10 | 177.1° | 179.7° |
| C15 | C14 | C13 | C18 | 1.5° | 0.5° |
| C14 | C15 | C16 | H3 | 179.8° | 179.7° |
| C16 | C15 | C14 | C13 | 1.0° | 0.6° |
| C15 | C16 | C17 | H3 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.9° | 0.0° |
| C15 | C16 | C17 | H2 | 179.1° | 179.9° |
| C16 | C15 | C14 | H5 | 179.0° | 180.0° |
| C14 | C13 | C10 | C18 | 178.6° | 179.7° |
| C14 | C13 | C18 | C17 | 0.8° | 0.2° |
| C14 | C13 | C10 | C9 | 134.3° | 129.7° |
| C14 | C13 | C10 | C11 | 49.8° | 50.3° |
| C14 | C13 | C18 | H1 | 179.2° | 179.7° |
| C13 | C14 | C15 | H4 | 179.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.4° | 0.1° |
| C16 | C17 | C18 | H2 | 180.0° | 179.9° |
| C16 | C17 | C18 | H1 | 179.6° | 180.0° |
| C17 | C16 | C15 | H4 | 179.8° | 179.7° |
| C10 | C13 | C18 | C17 | 177.8° | 180.0° |
| C13 | C10 | C9 | C11 | 176.2° | 180.0° |
| C13 | C10 | C9 | C8 | 174.1° | 180.0° |
| C13 | C10 | C11 | CL | 6.3° | 0.1° |
| C13 | C10 | C11 | C12 | 174.1° | 179.7° |
| C10 | C13 | C18 | H1 | 2.2° | 0.0° |
| C10 | C13 | C14 | H5 | 2.9° | 0.3° |
| C13 | C10 | C9 | H6 | 5.9° | 0.0° |
| C13 | C18 | C17 | H1 | 180.0° | 180.0° |
| C18 | C13 | C10 | C9 | 47.2° | 50.0° |
| C18 | C13 | C10 | C11 | 128.8° | 130.0° |
| C13 | C18 | C17 | H2 | 179.6° | 179.9° |
| C18 | C13 | C14 | H5 | 178.5° | 180.0° |
| C18 | C17 | C16 | H3 | 179.1° | 179.9° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | C11 | CL | 177.8° | 180.0° |
| C9 | C10 | C11 | C12 | 1.9° | 0.2° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 2.1° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C12 | 2.2° | 0.3° |
| C9 | C8 | C7 | C6 | 171.5° | 180.0° |
| C10 | C11 | CL | C12 | 179.7° | 179.8° |
| C10 | C11 | C12 | C7 | 0.4° | 0.5° |
| C11 | C10 | C9 | H6 | 177.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.6° | 179.7° |
| C8 | C7 | C12 | C11 | 2.4° | 0.5° |
| C8 | C7 | C12 | C6 | 173.6° | 179.8° |
| C8 | C7 | C6 | N1 | 150.7° | 90.0° |
| C7 | C8 | C9 | H6 | 179.9° | 180.0° |
| C8 | C7 | C12 | H8 | 177.6° | 179.7° |
| C8 | C7 | C6 | H9 | 88.5° | 150.0° |
| C8 | C7 | C6 | H10 | 29.9° | 30.0° |
| C | C1 | C2 | H20 | 120.6° | 120.0° |
| C | C1 | C2 | H21 | 120.6° | 120.0° |
| C | C1 | C2 | O2 | 162.5° | 0.0° |
| C1 | C | O1 | O | 179.6° | 180.0° |
| C | C1 | C2 | N | 17.7° | 180.0° |
| C | C1 | H20 | H21 | 118.2° | 120.0° |
| C1 | C | O | H22 | 179.6° | 180.0° |
| C1 | C2 | O2 | N | 179.7° | 180.0° |
| C2 | C1 | C | O1 | 49.3° | 0.0° |
| C2 | C1 | C | O | 131.1° | 179.9° |
| C1 | C2 | N | C3 | 171.5° | 180.0° |
| C1 | C2 | N | H19 | 8.5° | 0.1° |
| C2 | C1 | H20 | H21 | 118.2° | 120.0° |
| O2 | C2 | N | C3 | 8.8° | 0.0° |
| O2 | C2 | N | H19 | 171.2° | 180.0° |
| O2 | C2 | C1 | H20 | 76.9° | 120.0° |
| O2 | C2 | C1 | H21 | 42.0° | 120.0° |
| CL | C11 | C12 | C7 | 180.0° | 179.7° |
| CL | C11 | C12 | H8 | 0.0° | 0.0° |
| C11 | C12 | C7 | H8 | 180.0° | 179.8° |
| C11 | C12 | C7 | C6 | 171.2° | 179.7° |
| C12 | C7 | C6 | N1 | 35.8° | 89.7° |
| C12 | C7 | C8 | H7 | 177.8° | 179.8° |
| C12 | C7 | C6 | H9 | 85.0° | 30.2° |
| C12 | C7 | C6 | H10 | 156.6° | 150.3° |
| C7 | C6 | N1 | H9 | 120.8° | 120.0° |
| C7 | C6 | N1 | H10 | 120.8° | 120.0° |
| C7 | C6 | N1 | C5 | 167.7° | 179.9° |
| C6 | C7 | C8 | H7 | 8.5° | 0.0° |
| C6 | C7 | C12 | H8 | 8.8° | 0.0° |
| C7 | C6 | H9 | H10 | 117.5° | 120.0° |
| C7 | C6 | N1 | H11 | 71.9° | 56.0° |
| O1 | C | C1 | H20 | 169.8° | 120.0° |
| O1 | C | C1 | H21 | 71.3° | 120.0° |
| O1 | C | O | H22 | 0.0° | 0.1° |
| O | C | C1 | H20 | 10.5° | 60.0° |
| O | C | C1 | H21 | 108.3° | 60.0° |
| C2 | N | C3 | H19 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 91.2° | 180.0° |
| C2 | N | C3 | H17 | 148.4° | 60.0° |
| C2 | N | C3 | H18 | 29.2° | 60.0° |
| N | C2 | C1 | H20 | 102.9° | 60.1° |
| N | C2 | C1 | H21 | 138.3° | 59.9° |
| C6 | N1 | C5 | H11 | 120.4° | 124.0° |
| C6 | N1 | C5 | C4 | 174.9° | 180.0° |
| N1 | C6 | H9 | H10 | 117.6° | 120.0° |
| C6 | N1 | C5 | H13 | 54.6° | 60.0° |
| C6 | N1 | C5 | H14 | 64.7° | 60.0° |
| N1 | C5 | C4 | H13 | 120.4° | 120.1° |
| N1 | C5 | C4 | H14 | 120.4° | 119.9° |
| N1 | C5 | C4 | C3 | 162.3° | 180.0° |
| C5 | N1 | C6 | H9 | 46.9° | 60.0° |
| C5 | N1 | C6 | H10 | 71.5° | 60.0° |
| N1 | C5 | H13 | H14 | 118.8° | 120.0° |
| N1 | C5 | C4 | H15 | 41.3° | 59.9° |
| N1 | C5 | C4 | H16 | 76.7° | 60.0° |
| N | C3 | C4 | C5 | 48.9° | 180.0° |
| N | C3 | C4 | H17 | 120.4° | 120.0° |
| N | C3 | C4 | H18 | 120.4° | 120.0° |
| N | C3 | C4 | H15 | 72.1° | 59.9° |
| N | C3 | C4 | H16 | 169.9° | 60.0° |
| N | C3 | H17 | H18 | 118.8° | 120.0° |
| C5 | C4 | C3 | H15 | 121.0° | 120.1° |
| C5 | C4 | C3 | H16 | 121.0° | 120.0° |
| C4 | C5 | N1 | H11 | 64.6° | 56.0° |
| C4 | C5 | H13 | H14 | 118.9° | 120.0° |
| C5 | C4 | H15 | H16 | 116.9° | 120.0° |
| C5 | C4 | C3 | H17 | 71.5° | 59.9° |
| C5 | C4 | C3 | H18 | 169.2° | 60.0° |
| C3 | C4 | C5 | H13 | 77.4° | 59.9° |
| C3 | C4 | C5 | H14 | 41.9° | 60.0° |
| C3 | C4 | H15 | H16 | 116.9° | 120.0° |
| C4 | C3 | H17 | H18 | 118.9° | 120.0° |
| C4 | C3 | N | H19 | 88.7° | 0.0° |
| H1 | C18 | C17 | H2 | 0.4° | 0.1° |
| H2 | C17 | C16 | H3 | 0.9° | 0.1° |
| H3 | C16 | C15 | H4 | 0.2° | 0.4° |
| H4 | C15 | C14 | H5 | 1.0° | 0.6° |
| H6 | C9 | C8 | H7 | 0.1° | 0.1° |
| H9 | C6 | N1 | H11 | 167.4° | 176.0° |
| H10 | C6 | N1 | H11 | 49.0° | 64.0° |
| H11 | N1 | C5 | H13 | 175.0° | 176.1° |
| H11 | N1 | C5 | H14 | 55.8° | 63.9° |
| H13 | C5 | C4 | H15 | 161.6° | 180.0° |
| H13 | C5 | C4 | H16 | 43.6° | 60.1° |
| H14 | C5 | C4 | H15 | 79.1° | 60.0° |
| H14 | C5 | C4 | H16 | 162.9° | 180.0° |
| H15 | C4 | C3 | H17 | 167.5° | 180.0° |
| H15 | C4 | C3 | H18 | 48.2° | 60.0° |
| H16 | C4 | C3 | H17 | 49.5° | 60.1° |
| H16 | C4 | C3 | H18 | 69.8° | 179.9° |
| H17 | C3 | N | H19 | 31.7° | 120.1° |
| H18 | C3 | N | H19 | 150.8° | 120.0° |
