KZ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.47Å | |
| O2 | C9 | doub | 1.22Å | 1.22Å | |
| C15 | C8 | sing | 1.46Å | 1.48Å | |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.35Å | 1.36Å | |
| C17 | N3 | sing | 1.40Å | 1.43Å | |
| O3 | C6 | doub | 1.21Å | 1.22Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C3 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | N1 | doub | 1.30Å | 1.29Å | |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N | sing | 1.35Å | 1.36Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| N2 | N1 | sing | 1.40Å | 1.36Å | |
| C5 | N | sing | 1.40Å | 1.40Å | |
| C5 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C | S | sing | 1.76Å | 1.77Å | |
| N3 | S | sing | 1.66Å | 1.62Å | |
| S | O4 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å | |
| N | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.6° | 120.7° |
| C12 | C13 | C14 | 120.5° | 120.8° |
| C13 | C12 | H8 | 119.7° | 119.7° |
| C12 | C13 | H10 | 119.7° | 119.6° |
| C12 | C11 | C10 | 119.4° | 119.5° |
| C12 | C11 | H7 | 120.3° | 120.3° |
| C11 | C12 | H8 | 119.7° | 119.6° |
| C13 | C14 | C15 | 119.2° | 119.6° |
| C14 | C13 | H10 | 119.7° | 119.7° |
| C13 | C14 | H11 | 120.4° | 120.2° |
| C21 | C20 | C19 | 119.7° | 120.1° |
| C20 | C21 | C22 | 120.2° | 120.1° |
| C20 | C21 | H13 | 119.9° | 119.9° |
| C21 | C20 | H14 | 120.2° | 119.9° |
| C20 | C19 | C18 | 120.5° | 120.1° |
| C19 | C20 | H14 | 120.1° | 119.9° |
| C20 | C19 | H15 | 119.7° | 119.9° |
| C11 | C10 | C15 | 119.9° | 119.8° |
| C11 | C10 | C9 | 121.3° | 122.0° |
| C10 | C11 | H7 | 120.3° | 120.2° |
| C21 | C22 | C17 | 120.3° | 119.9° |
| C21 | C22 | H12 | 119.9° | 120.0° |
| C22 | C21 | H13 | 119.9° | 120.0° |
| C19 | C18 | C17 | 119.9° | 119.9° |
| C18 | C19 | H15 | 119.8° | 119.9° |
| C19 | C18 | H16 | 120.1° | 120.1° |
| C14 | C15 | C10 | 120.3° | 119.6° |
| C14 | C15 | C8 | 122.5° | 121.8° |
| C15 | C14 | H11 | 120.4° | 120.2° |
| C22 | C17 | C18 | 119.4° | 119.9° |
| C22 | C17 | N3 | 121.1° | 120.0° |
| C17 | C22 | H12 | 119.9° | 120.1° |
| C15 | C10 | C9 | 118.8° | 118.2° |
| C10 | C15 | C8 | 117.2° | 118.6° |
| C10 | C9 | O2 | 124.0° | 120.6° |
| C10 | C9 | N2 | 115.6° | 118.8° |
| O2 | C9 | N2 | 120.3° | 120.6° |
| C15 | C8 | C7 | 119.9° | 120.0° |
| C15 | C8 | N1 | 123.3° | 120.0° |
| C18 | C17 | N3 | 119.1° | 120.1° |
| C17 | C18 | H16 | 120.1° | 120.0° |
| C9 | N2 | N1 | 127.3° | 121.8° |
| C9 | N2 | H6 | 116.3° | 119.1° |
| C17 | N3 | S | 119.6° | 120.0° |
| C17 | N3 | H9 | 106.9° | 120.0° |
| O3 | C6 | N | 124.0° | 120.0° |
| O3 | C6 | C7 | 121.1° | 120.0° |
| O | S | C | 107.2° | 106.4° |
| O | S | N3 | 108.5° | 106.4° |
| O | S | O4 | 118.0° | 123.1° |
| C4 | O1 | C3 | 118.3° | 117.0° |
| O1 | C4 | H1 | 109.5° | 109.5° |
| O1 | C4 | H2 | 109.5° | 109.4° |
| O1 | C4 | H3 | 109.4° | 109.4° |
| O1 | C3 | C2 | 124.8° | 120.1° |
| O1 | C3 | C5 | 114.9° | 120.1° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C2 | C3 | C5 | 120.3° | 119.8° |
| C3 | C2 | H18 | 119.9° | 120.0° |
| C2 | C1 | C | 119.8° | 120.2° |
| C1 | C2 | H18 | 119.9° | 119.9° |
| C2 | C1 | H19 | 120.1° | 119.9° |
| C3 | C5 | N | 116.2° | 120.1° |
| C3 | C5 | C16 | 119.5° | 119.9° |
| C7 | C8 | N1 | 116.8° | 119.9° |
| C8 | C7 | C6 | 111.7° | 109.5° |
| C8 | C7 | H4 | 108.9° | 109.5° |
| C8 | C7 | H5 | 108.9° | 109.4° |
| C8 | N1 | N2 | 117.8° | 122.6° |
| C1 | C | C16 | 121.3° | 120.2° |
| C1 | C | S | 119.1° | 119.9° |
| C | C1 | H19 | 120.1° | 119.9° |
| N | C6 | C7 | 114.8° | 120.0° |
| C6 | N | C5 | 126.6° | 120.0° |
| C6 | N | H20 | 116.7° | 120.0° |
| C6 | C7 | H4 | 108.9° | 109.5° |
| C6 | C7 | H5 | 108.9° | 109.5° |
| N1 | N2 | H6 | 116.4° | 119.1° |
| N | C5 | C16 | 124.2° | 120.1° |
| C5 | N | H20 | 116.7° | 120.0° |
| C5 | C16 | C | 118.8° | 120.0° |
| C5 | C16 | H17 | 120.6° | 120.1° |
| C16 | C | S | 119.4° | 119.9° |
| C | C16 | H17 | 120.6° | 120.0° |
| C | S | N3 | 106.8° | 107.2° |
| C | S | O4 | 108.0° | 106.4° |
| N3 | S | O4 | 107.9° | 106.4° |
| S | N3 | H9 | 106.9° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.1° |
| C12 | C13 | C14 | C15 | 1.0° | 0.1° |
| C13 | C12 | C11 | H7 | 179.5° | 180.0° |
| C12 | C13 | C14 | H11 | 179.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.0° | 0.1° |
| C12 | C11 | C10 | C9 | 179.2° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 1.6° | 0.0° |
| C13 | C14 | C15 | C8 | 177.2° | 179.9° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C21 | C20 | C19 | H14 | 180.0° | 179.9° |
| C20 | C21 | C22 | H13 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.5° | 0.3° |
| C20 | C21 | C22 | C17 | 0.2° | 0.0° |
| C20 | C21 | C22 | H12 | 179.8° | 179.9° |
| C21 | C20 | C19 | H15 | 179.5° | 180.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.1° |
| C20 | C19 | C18 | H15 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.2° | 0.5° |
| C19 | C20 | C21 | H13 | 179.4° | 180.0° |
| C20 | C19 | C18 | H16 | 179.7° | 180.0° |
| C11 | C10 | C15 | C14 | 1.1° | 0.0° |
| C11 | C10 | C15 | C9 | 179.1° | 179.9° |
| C11 | C10 | C9 | O2 | 5.2° | 0.1° |
| C11 | C10 | C15 | C8 | 177.8° | 179.9° |
| C11 | C10 | C9 | N2 | 178.2° | 179.9° |
| C10 | C11 | C12 | H8 | 179.5° | 180.0° |
| C21 | C22 | C17 | H12 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.5° | 0.2° |
| C21 | C22 | C17 | N3 | 172.8° | 180.0° |
| C22 | C21 | C20 | H14 | 179.4° | 180.0° |
| C19 | C18 | C17 | C22 | 0.7° | 0.4° |
| C19 | C18 | C17 | H16 | 180.0° | 179.5° |
| C19 | C18 | C17 | N3 | 172.7° | 179.8° |
| C18 | C19 | C20 | H14 | 179.6° | 179.8° |
| C14 | C15 | C10 | C8 | 178.9° | 180.0° |
| C14 | C15 | C10 | C9 | 179.8° | 180.0° |
| C14 | C15 | C8 | C7 | 0.4° | 0.0° |
| C14 | C15 | C8 | N1 | 179.9° | 179.9° |
| C15 | C14 | C13 | H10 | 179.0° | 179.9° |
| C22 | C17 | C18 | N3 | 173.5° | 179.8° |
| C22 | C17 | N3 | S | 8.1° | 133.9° |
| C22 | C17 | N3 | H9 | 113.3° | 46.1° |
| C17 | C22 | C21 | H13 | 179.9° | 179.9° |
| C22 | C17 | C18 | H16 | 179.3° | 180.0° |
| C15 | C10 | C9 | O2 | 175.6° | 180.0° |
| C15 | C10 | C9 | N2 | 1.0° | 0.0° |
| C10 | C15 | C8 | C7 | 178.4° | 180.0° |
| C10 | C15 | C8 | N1 | 1.0° | 0.0° |
| C15 | C10 | C11 | H7 | 180.0° | 179.9° |
| C10 | C15 | C14 | H11 | 178.5° | 180.0° |
| C10 | C9 | O2 | N2 | 176.4° | 180.0° |
| C9 | C10 | C15 | C8 | 1.4° | 0.0° |
| C10 | C9 | N2 | N1 | 0.1° | 0.0° |
| C10 | C9 | N2 | H6 | 179.9° | 179.9° |
| C9 | C10 | C11 | H7 | 0.9° | 0.2° |
| O2 | C9 | N2 | N1 | 176.6° | 180.0° |
| O2 | C9 | N2 | H6 | 3.4° | 0.0° |
| C15 | C8 | C7 | N1 | 179.5° | 180.0° |
| C15 | C8 | C7 | C6 | 73.8° | 180.0° |
| C15 | C8 | N1 | N2 | 0.2° | 0.1° |
| C15 | C8 | C7 | H4 | 165.9° | 60.0° |
| C15 | C8 | C7 | H5 | 46.6° | 59.9° |
| C8 | C15 | C14 | H11 | 2.7° | 0.0° |
| C18 | C17 | N3 | S | 165.2° | 46.3° |
| C18 | C17 | N3 | H9 | 73.3° | 133.7° |
| C18 | C17 | C22 | H12 | 179.5° | 179.8° |
| C17 | C18 | C19 | H15 | 179.8° | 179.8° |
| C9 | N2 | N1 | C8 | 0.3° | 0.1° |
| C9 | N2 | N1 | H6 | 180.0° | 180.0° |
| C17 | N3 | S | O | 50.5° | 52.5° |
| C17 | N3 | S | C | 64.7° | 61.1° |
| C17 | N3 | S | H9 | 121.4° | 180.0° |
| C17 | N3 | S | O4 | 179.4° | 174.6° |
| N3 | C17 | C22 | H12 | 7.2° | 0.0° |
| N3 | C17 | C18 | H16 | 7.3° | 0.2° |
| O3 | C6 | C7 | C8 | 19.5° | 0.0° |
| O3 | C6 | N | C7 | 178.6° | 180.0° |
| O3 | C6 | N | C5 | 16.4° | 5.5° |
| O3 | C6 | C7 | H4 | 100.8° | 120.0° |
| O3 | C6 | C7 | H5 | 139.9° | 120.0° |
| O3 | C6 | N | H20 | 163.6° | 174.6° |
| O | S | C | C1 | 43.2° | 161.5° |
| O | S | C | C16 | 141.6° | 18.5° |
| O | S | C | N3 | 116.1° | 113.5° |
| O | S | C | O4 | 128.1° | 132.9° |
| O | S | N3 | O4 | 128.9° | 132.9° |
| O | S | N3 | H9 | 70.9° | 127.5° |
| C4 | O1 | C3 | C2 | 8.1° | 0.0° |
| C4 | O1 | C3 | C5 | 170.6° | 180.0° |
| O1 | C4 | H1 | H2 | 120.0° | 120.0° |
| O1 | C4 | H1 | H3 | 120.0° | 120.0° |
| O1 | C4 | H2 | H3 | 120.0° | 119.9° |
| O1 | C3 | C2 | C5 | 178.6° | 179.9° |
| O1 | C3 | C2 | C1 | 178.2° | 180.0° |
| O1 | C3 | C5 | N | 0.9° | 0.1° |
| O1 | C3 | C5 | C16 | 177.6° | 179.7° |
| C3 | O1 | C4 | H1 | 180.0° | 60.0° |
| C3 | O1 | C4 | H2 | 60.0° | 60.1° |
| C3 | O1 | C4 | H3 | 60.0° | 180.0° |
| O1 | C3 | C2 | H18 | 1.8° | 0.1° |
| C3 | C2 | C1 | H18 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 1.3° | 0.3° |
| C2 | C3 | C5 | N | 179.6° | 180.0° |
| C2 | C3 | C5 | C16 | 1.1° | 0.3° |
| C3 | C2 | C1 | H19 | 178.7° | 180.0° |
| C1 | C2 | C3 | C5 | 0.4° | 0.0° |
| C2 | C1 | C | H19 | 180.0° | 179.7° |
| C2 | C1 | C | C16 | 2.4° | 0.3° |
| C2 | C1 | C | S | 172.8° | 179.7° |
| C3 | C5 | N | C6 | 158.0° | 155.8° |
| C3 | C5 | N | C16 | 178.4° | 179.7° |
| C3 | C5 | C16 | C | 0.1° | 0.3° |
| C3 | C5 | C16 | H17 | 179.9° | 179.7° |
| C5 | C3 | C2 | H18 | 179.6° | 180.0° |
| C3 | C5 | N | H20 | 22.0° | 24.2° |
| C8 | C7 | C6 | N | 161.8° | 180.0° |
| C8 | C7 | C6 | H4 | 120.3° | 120.0° |
| C8 | C7 | C6 | H5 | 120.3° | 120.0° |
| C7 | C8 | N1 | N2 | 179.3° | 180.0° |
| C8 | C7 | H4 | H5 | 119.0° | 119.9° |
| N1 | C8 | C7 | C6 | 105.7° | 0.0° |
| N1 | C8 | C7 | H4 | 14.6° | 120.0° |
| N1 | C8 | C7 | H5 | 133.9° | 120.1° |
| C8 | N1 | N2 | H6 | 179.7° | 179.9° |
| C1 | C | C16 | C5 | 1.7° | 0.0° |
| C1 | C | C16 | S | 175.1° | 180.0° |
| C1 | C | S | N3 | 159.3° | 85.0° |
| C1 | C | S | O4 | 84.9° | 28.6° |
| C1 | C | C16 | H17 | 178.4° | 180.0° |
| C | C1 | C2 | H18 | 178.7° | 179.7° |
| C6 | N | C5 | H20 | 180.0° | 180.0° |
| C6 | N | C5 | C16 | 23.7° | 24.5° |
| N | C6 | C7 | H4 | 77.9° | 60.0° |
| N | C6 | C7 | H5 | 41.5° | 60.0° |
| C7 | C6 | N | C5 | 162.2° | 174.5° |
| C6 | C7 | H4 | H5 | 119.0° | 120.1° |
| C7 | C6 | N | H20 | 17.8° | 5.4° |
| N | C5 | C16 | C | 178.4° | 180.0° |
| N | C5 | C16 | H17 | 1.6° | 0.0° |
| C5 | C16 | C | H17 | 180.0° | 180.0° |
| C5 | C16 | C | S | 173.5° | 180.0° |
| C16 | C5 | N | H20 | 156.4° | 155.5° |
| C16 | C | S | N3 | 25.4° | 95.1° |
| C16 | C | S | O4 | 90.4° | 151.4° |
| C16 | C | C1 | H19 | 177.6° | 180.0° |
| C | S | N3 | O4 | 115.9° | 113.5° |
| C | S | N3 | H9 | 173.9° | 118.9° |
| S | C | C16 | H17 | 6.5° | 0.0° |
| S | C | C1 | H19 | 7.2° | 0.0° |
| O4 | S | N3 | H9 | 58.0° | 5.4° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H7 | C11 | C12 | H8 | 0.5° | 0.1° |
| H8 | C12 | C13 | H10 | 0.0° | 0.1° |
| H10 | C13 | C14 | H11 | 1.0° | 0.1° |
| H12 | C22 | C21 | H13 | 0.1° | 0.0° |
| H13 | C21 | C20 | H14 | 0.6° | 0.1° |
| H14 | C20 | C19 | H15 | 0.5° | 0.1° |
| H15 | C19 | C18 | H16 | 0.2° | 0.2° |
| H18 | C2 | C1 | H19 | 1.3° | 0.0° |
