KCZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C2 | sing | 1.51Å | 1.51Å | |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| C08 | C2 | sing | 1.53Å | 1.53Å | |
| N09 | C10 | sing | 1.47Å | 1.47Å | |
| C01 | C2 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | O19 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.36Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| O19 | H7 | sing | 0.97Å | 0.95Å | |
| O16 | H8 | sing | 0.97Å | 0.95Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N09 | H12 | sing | 1.01Å | 1.00Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C01 | H17 | sing | 1.09Å | 1.10Å | |
| C01 | H18 | sing | 1.09Å | 1.10Å | |
| C01 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.08Å | 1.08Å | |
| C04 | H21 | sing | 1.08Å | 1.08Å | |
| C05 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C1 | 120.3° | 120.0° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C05 | C04 | H21 | 119.9° | 120.0° |
| C04 | C05 | H22 | 119.9° | 120.0° |
| C04 | C1 | C21 | 120.0° | 120.0° |
| C04 | C1 | H20 | 120.0° | 120.0° |
| C1 | C04 | H21 | 119.9° | 120.0° |
| C05 | C06 | C20 | 118.8° | 120.1° |
| C05 | C06 | C2 | 120.7° | 120.0° |
| C06 | C05 | H22 | 119.8° | 120.0° |
| C1 | C21 | C20 | 120.2° | 120.0° |
| C1 | C21 | H6 | 119.9° | 120.0° |
| C21 | C1 | H20 | 120.0° | 120.0° |
| C21 | C20 | C06 | 120.4° | 120.0° |
| C21 | C20 | H5 | 119.8° | 120.0° |
| C20 | C21 | H6 | 119.9° | 120.0° |
| C20 | C06 | C2 | 120.5° | 120.0° |
| C06 | C20 | H5 | 119.8° | 120.0° |
| C06 | C2 | C08 | 111.3° | 109.4° |
| C06 | C2 | C01 | 111.6° | 109.5° |
| C06 | C2 | H16 | 107.7° | 109.5° |
| N09 | C08 | C2 | 108.8° | 109.4° |
| C08 | N09 | C10 | 113.2° | 110.9° |
| C08 | N09 | H12 | 108.5° | 111.0° |
| N09 | C08 | H14 | 109.7° | 109.5° |
| N09 | C08 | H15 | 109.6° | 109.5° |
| C08 | C2 | C01 | 111.0° | 109.5° |
| C2 | C08 | H14 | 109.6° | 109.5° |
| C2 | C08 | H15 | 109.6° | 109.4° |
| C08 | C2 | H16 | 107.5° | 109.4° |
| N09 | C10 | C11 | 112.3° | 109.4° |
| N09 | C10 | H1 | 108.7° | 109.4° |
| N09 | C10 | H2 | 108.8° | 109.5° |
| C10 | N09 | H12 | 108.6° | 111.0° |
| C01 | C2 | H16 | 107.6° | 109.5° |
| C2 | C01 | H17 | 109.5° | 109.5° |
| C2 | C01 | H18 | 109.5° | 109.5° |
| C2 | C01 | H19 | 109.5° | 109.5° |
| C10 | C11 | C12 | 110.9° | 109.4° |
| C11 | C10 | H1 | 108.8° | 109.5° |
| C11 | C10 | H2 | 108.7° | 109.5° |
| C10 | C11 | H10 | 109.1° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.4° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C11 | C12 | C18 | 121.3° | 119.9° |
| C12 | C11 | H10 | 109.1° | 109.5° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C13 | C12 | C18 | 118.4° | 120.2° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C12 | C13 | H3 | 119.6° | 120.0° |
| C12 | C18 | C17 | 121.7° | 120.2° |
| C12 | C18 | H9 | 119.2° | 119.9° |
| C13 | C14 | O19 | 120.4° | 120.0° |
| C13 | C14 | C15 | 120.2° | 119.9° |
| C14 | C13 | H3 | 119.6° | 120.0° |
| C18 | C17 | C15 | 119.3° | 120.0° |
| C18 | C17 | H4 | 120.4° | 120.0° |
| C17 | C18 | H9 | 119.2° | 119.9° |
| O19 | C14 | C15 | 119.5° | 120.1° |
| C14 | O19 | H7 | 109.5° | 114.0° |
| C14 | C15 | C17 | 119.7° | 119.8° |
| C14 | C15 | O16 | 119.4° | 120.1° |
| C17 | C15 | O16 | 120.9° | 120.1° |
| C15 | C17 | H4 | 120.3° | 120.0° |
| C15 | O16 | H8 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.4° | 109.5° |
| H17 | C01 | H18 | 109.5° | 109.5° |
| H17 | C01 | H19 | 109.5° | 109.4° |
| H18 | C01 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C1 | H21 | 180.0° | 179.7° |
| C04 | C05 | C06 | H22 | 180.0° | 179.7° |
| C05 | C04 | C1 | C21 | 0.0° | 0.2° |
| C04 | C05 | C06 | C20 | 0.1° | 0.0° |
| C04 | C05 | C06 | C2 | 179.9° | 180.0° |
| C05 | C04 | C1 | H20 | 179.9° | 179.7° |
| C1 | C04 | C05 | C06 | 0.1° | 0.2° |
| C04 | C1 | C21 | H20 | 180.0° | 179.9° |
| C04 | C1 | C21 | C20 | 0.1° | 0.1° |
| C04 | C1 | C21 | H6 | 180.0° | 180.0° |
| C1 | C04 | C05 | H22 | 179.9° | 180.0° |
| C05 | C06 | C20 | C21 | 0.1° | 0.3° |
| C05 | C06 | C20 | C2 | 180.0° | 180.0° |
| C05 | C06 | C2 | C08 | 94.5° | 60.0° |
| C05 | C06 | C2 | C01 | 30.1° | 59.9° |
| C05 | C06 | C20 | H5 | 179.9° | 180.0° |
| C05 | C06 | C2 | H16 | 147.9° | 180.0° |
| C06 | C05 | C04 | H21 | 179.9° | 180.0° |
| C1 | C21 | C20 | H6 | 180.0° | 180.0° |
| C1 | C21 | C20 | C06 | 0.1° | 0.3° |
| C1 | C21 | C20 | H5 | 179.9° | 180.0° |
| C21 | C1 | C04 | H21 | 179.9° | 179.9° |
| C21 | C20 | C06 | H5 | 180.0° | 179.7° |
| C21 | C20 | C06 | C2 | 179.9° | 179.7° |
| C20 | C21 | C1 | H20 | 179.9° | 180.0° |
| C20 | C06 | C2 | C08 | 85.5° | 120.0° |
| C20 | C06 | C2 | C01 | 149.9° | 120.0° |
| C06 | C20 | C21 | H6 | 179.9° | 179.7° |
| C20 | C06 | C2 | H16 | 32.1° | 0.0° |
| C20 | C06 | C05 | H22 | 179.9° | 179.7° |
| C06 | C2 | C08 | N09 | 160.0° | 175.0° |
| C06 | C2 | C08 | C01 | 125.0° | 120.0° |
| C06 | C2 | C08 | H16 | 117.7° | 120.0° |
| C06 | C2 | C01 | H16 | 117.9° | 120.1° |
| C2 | C06 | C20 | H5 | 0.1° | 0.0° |
| C06 | C2 | C08 | H14 | 80.1° | 55.0° |
| C06 | C2 | C08 | H15 | 40.0° | 65.0° |
| C06 | C2 | C01 | H17 | 180.0° | 179.9° |
| C06 | C2 | C01 | H18 | 60.0° | 60.0° |
| C06 | C2 | C01 | H19 | 60.0° | 60.0° |
| C2 | C06 | C05 | H22 | 0.1° | 0.3° |
| N09 | C08 | C2 | H14 | 119.9° | 120.0° |
| N09 | C08 | C2 | H15 | 119.9° | 120.0° |
| C08 | N09 | C10 | H12 | 120.6° | 123.9° |
| N09 | C08 | C2 | C01 | 35.0° | 65.0° |
| C08 | N09 | C10 | C11 | 174.6° | 180.0° |
| C08 | N09 | C10 | H1 | 54.2° | 60.0° |
| C08 | N09 | C10 | H2 | 64.9° | 60.0° |
| N09 | C08 | H14 | H15 | 120.3° | 120.0° |
| N09 | C08 | C2 | H16 | 82.3° | 55.0° |
| C2 | C08 | N09 | C10 | 67.5° | 180.0° |
| C08 | C2 | C01 | H16 | 117.3° | 120.0° |
| C2 | C08 | N09 | H12 | 53.1° | 56.1° |
| C2 | C08 | H14 | H15 | 120.3° | 120.0° |
| C08 | C2 | C01 | H17 | 55.2° | 60.0° |
| C08 | C2 | C01 | H18 | 175.2° | 180.0° |
| C08 | C2 | C01 | H19 | 64.8° | 60.0° |
| N09 | C10 | C11 | H1 | 120.4° | 120.0° |
| N09 | C10 | C11 | H2 | 120.5° | 120.0° |
| N09 | C10 | C11 | C12 | 170.8° | 180.0° |
| N09 | C10 | H1 | H2 | 118.7° | 120.0° |
| N09 | C10 | C11 | H10 | 69.0° | 60.0° |
| N09 | C10 | C11 | H11 | 50.5° | 60.0° |
| C10 | N09 | C08 | H14 | 52.5° | 60.0° |
| C10 | N09 | C08 | H15 | 172.6° | 60.0° |
| C01 | C2 | C08 | H14 | 155.0° | 175.0° |
| C01 | C2 | C08 | H15 | 84.9° | 55.0° |
| C2 | C01 | H17 | H18 | 120.0° | 120.0° |
| C2 | C01 | H17 | H19 | 120.0° | 120.0° |
| C2 | C01 | H18 | H19 | 120.0° | 120.1° |
| C10 | C11 | C12 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | H11 | 120.2° | 119.9° |
| C10 | C11 | C12 | C13 | 76.8° | 90.0° |
| C10 | C11 | C12 | C18 | 100.9° | 90.1° |
| C11 | C10 | H1 | H2 | 118.7° | 120.0° |
| C10 | C11 | H10 | H11 | 119.4° | 120.0° |
| C11 | C10 | N09 | H12 | 64.8° | 56.1° |
| C11 | C12 | C13 | C18 | 177.8° | 179.9° |
| C11 | C12 | C13 | C14 | 179.1° | 180.0° |
| C11 | C12 | C18 | C17 | 179.0° | 179.5° |
| C12 | C11 | C10 | H1 | 50.4° | 60.0° |
| C12 | C11 | C10 | H2 | 68.8° | 60.0° |
| C11 | C12 | C13 | H3 | 0.9° | 0.2° |
| C11 | C12 | C18 | H9 | 1.0° | 0.4° |
| C12 | C11 | H10 | H11 | 119.4° | 120.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.7° |
| C13 | C12 | C18 | C17 | 1.3° | 0.6° |
| C12 | C13 | C14 | O19 | 178.5° | 179.8° |
| C12 | C13 | C14 | C15 | 0.8° | 0.3° |
| C13 | C12 | C18 | H9 | 178.7° | 179.7° |
| C13 | C12 | C11 | H10 | 163.0° | 30.0° |
| C13 | C12 | C11 | H11 | 43.4° | 150.0° |
| C18 | C12 | C13 | C14 | 1.3° | 0.1° |
| C12 | C18 | C17 | H9 | 180.0° | 179.1° |
| C12 | C18 | C17 | C15 | 0.7° | 0.8° |
| C18 | C12 | C13 | H3 | 178.6° | 179.7° |
| C12 | C18 | C17 | H4 | 179.3° | 179.7° |
| C18 | C12 | C11 | H10 | 19.3° | 149.9° |
| C18 | C12 | C11 | H11 | 138.9° | 29.9° |
| C13 | C14 | O19 | C15 | 179.3° | 180.0° |
| C13 | C14 | C15 | C17 | 0.2° | 0.0° |
| C13 | C14 | C15 | O16 | 179.1° | 179.9° |
| C13 | C14 | O19 | H7 | 180.0° | 90.0° |
| C18 | C17 | C15 | C14 | 0.1° | 0.5° |
| C18 | C17 | C15 | H4 | 180.0° | 179.5° |
| C18 | C17 | C15 | O16 | 179.1° | 179.4° |
| O19 | C14 | C15 | C17 | 179.1° | 180.0° |
| O19 | C14 | C15 | O16 | 0.1° | 0.1° |
| O19 | C14 | C13 | H3 | 1.5° | 0.0° |
| C14 | C15 | C17 | O16 | 178.9° | 179.9° |
| C15 | C14 | C13 | H3 | 179.2° | 180.0° |
| C14 | C15 | C17 | H4 | 179.9° | 180.0° |
| C15 | C14 | O19 | H7 | 0.7° | 90.0° |
| C14 | C15 | O16 | H8 | 180.0° | 90.1° |
| C17 | C15 | O16 | H8 | 1.1° | 90.0° |
| C15 | C17 | C18 | H9 | 179.3° | 180.0° |
| O16 | C15 | C17 | H4 | 0.9° | 0.1° |
| H1 | C10 | C11 | H10 | 170.6° | 60.0° |
| H1 | C10 | C11 | H11 | 69.9° | 180.0° |
| H1 | C10 | N09 | H12 | 174.8° | 63.9° |
| H2 | C10 | C11 | H10 | 51.4° | 180.0° |
| H2 | C10 | C11 | H11 | 171.0° | 60.0° |
| H2 | C10 | N09 | H12 | 55.6° | 176.1° |
| H4 | C17 | C18 | H9 | 0.7° | 0.5° |
| H5 | C20 | C21 | H6 | 0.0° | 0.0° |
| H6 | C21 | C1 | H20 | 0.0° | 0.0° |
| H12 | N09 | C08 | H14 | 173.0° | 63.9° |
| H12 | N09 | C08 | H15 | 66.8° | 176.0° |
| H14 | C08 | C2 | H16 | 37.6° | 65.0° |
| H15 | C08 | C2 | H16 | 157.7° | 175.0° |
| H16 | C2 | C01 | H17 | 62.1° | 60.0° |
| H16 | C2 | C01 | H18 | 57.9° | 60.0° |
| H16 | C2 | C01 | H19 | 177.9° | 179.9° |
| H17 | C01 | H18 | H19 | 120.0° | 119.9° |
| H20 | C1 | C04 | H21 | 0.1° | 0.0° |
| H21 | C04 | C05 | H22 | 0.1° | 0.3° |
