KYZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.43Å | |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| O1 | C3 | sing | 1.36Å | 1.37Å | |
| N | C5 | sing | 1.40Å | 1.42Å | |
| N | C6 | sing | 1.35Å | 1.34Å | |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C8 | doub | 1.30Å | 1.29Å | |
| N1 | N2 | sing | 1.40Å | 1.39Å | |
| C16 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | S | sing | 1.76Å | 1.77Å | |
| S | O4 | doub | 1.42Å | 1.43Å | |
| S | N3 | sing | 1.66Å | 1.59Å | |
| C6 | O3 | doub | 1.21Å | 1.24Å | |
| C8 | C15 | sing | 1.46Å | 1.47Å | |
| N2 | C9 | sing | 1.35Å | 1.35Å | |
| C17 | N3 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| N | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | C | 107.0° | 106.4° |
| O | S | O4 | 118.9° | 123.2° |
| O | S | N3 | 107.0° | 106.4° |
| C4 | O1 | C3 | 118.0° | 116.9° |
| O1 | C4 | H1 | 109.5° | 109.4° |
| O1 | C4 | H2 | 109.5° | 109.5° |
| O1 | C4 | H3 | 109.5° | 109.4° |
| C6 | C7 | C8 | 113.1° | 109.5° |
| C7 | C6 | N | 115.4° | 120.0° |
| C7 | C6 | O3 | 121.7° | 120.0° |
| C6 | C7 | H4 | 108.6° | 109.5° |
| C6 | C7 | H5 | 108.5° | 109.4° |
| C7 | C8 | N1 | 117.4° | 120.0° |
| C7 | C8 | C15 | 120.3° | 120.0° |
| C8 | C7 | H4 | 108.6° | 109.5° |
| C8 | C7 | H5 | 108.6° | 109.5° |
| O1 | C3 | C5 | 114.3° | 120.0° |
| O1 | C3 | C2 | 125.2° | 120.1° |
| C5 | N | C6 | 125.8° | 120.0° |
| N | C5 | C3 | 117.5° | 120.1° |
| N | C5 | C16 | 123.0° | 120.0° |
| C5 | N | H18 | 117.1° | 120.0° |
| N | C6 | O3 | 122.8° | 120.0° |
| C6 | N | H18 | 117.1° | 120.0° |
| C5 | C3 | C2 | 120.4° | 119.8° |
| C3 | C5 | C16 | 119.5° | 119.8° |
| C3 | C2 | C1 | 120.0° | 120.0° |
| C3 | C2 | H16 | 120.0° | 120.0° |
| C5 | C16 | C | 119.2° | 120.0° |
| C5 | C16 | H15 | 120.4° | 120.0° |
| C2 | C1 | C | 119.5° | 120.2° |
| C1 | C2 | H16 | 120.0° | 120.0° |
| C2 | C1 | H17 | 120.3° | 119.9° |
| C8 | N1 | N2 | 118.2° | 122.7° |
| N1 | C8 | C15 | 122.3° | 120.0° |
| N1 | N2 | C9 | 127.0° | 121.8° |
| N1 | N2 | H6 | 116.5° | 119.1° |
| C16 | C | C1 | 121.4° | 120.2° |
| C16 | C | S | 118.8° | 119.9° |
| C | C16 | H15 | 120.4° | 120.0° |
| C1 | C | S | 119.6° | 119.9° |
| C | C1 | H17 | 120.2° | 119.9° |
| C | S | O4 | 107.4° | 106.4° |
| C | S | N3 | 107.9° | 107.2° |
| O4 | S | N3 | 108.3° | 106.4° |
| S | N3 | C17 | 119.4° | 120.0° |
| S | N3 | H9 | 107.0° | 120.0° |
| C8 | C15 | C14 | 122.4° | 121.8° |
| C8 | C15 | C10 | 117.8° | 118.6° |
| N2 | C9 | O2 | 121.4° | 120.6° |
| N2 | C9 | C10 | 115.2° | 118.7° |
| C9 | N2 | H6 | 116.5° | 119.1° |
| C17 | N3 | H9 | 106.9° | 120.0° |
| N3 | C17 | H12 | 109.5° | 109.5° |
| N3 | C17 | H13 | 109.5° | 109.5° |
| N3 | C17 | H14 | 109.5° | 109.4° |
| C14 | C15 | C10 | 119.8° | 119.6° |
| C15 | C14 | C13 | 119.6° | 119.6° |
| C15 | C14 | H11 | 120.2° | 120.3° |
| C15 | C10 | C9 | 119.5° | 118.2° |
| C15 | C10 | C11 | 119.9° | 119.8° |
| O2 | C9 | C10 | 123.1° | 120.6° |
| C9 | C10 | C11 | 120.5° | 122.0° |
| C14 | C13 | C12 | 120.6° | 120.8° |
| C14 | C13 | H10 | 119.7° | 119.6° |
| C13 | C14 | H11 | 120.2° | 120.2° |
| C10 | C11 | C12 | 120.0° | 119.5° |
| C10 | C11 | H7 | 120.0° | 120.2° |
| C13 | C12 | C11 | 120.1° | 120.7° |
| C13 | C12 | H8 | 119.9° | 119.7° |
| C12 | C13 | H10 | 119.7° | 119.6° |
| C12 | C11 | H7 | 120.0° | 120.2° |
| C11 | C12 | H8 | 120.0° | 119.7° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H3 | 109.4° | 109.6° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | C | C16 | 56.2° | 23.5° |
| O | S | C | C1 | 118.0° | 156.4° |
| O | S | C | O4 | 128.7° | 133.0° |
| O | S | C | N3 | 114.8° | 113.5° |
| O | S | O4 | N3 | 122.3° | 122.9° |
| O | S | N3 | C17 | 31.9° | 178.6° |
| O | S | N3 | H9 | 89.5° | 1.4° |
| C4 | O1 | C3 | C5 | 177.4° | 180.0° |
| C4 | O1 | C3 | C2 | 3.1° | 0.0° |
| O1 | C4 | H1 | H2 | 120.0° | 120.0° |
| O1 | C4 | H1 | H3 | 120.0° | 119.9° |
| O1 | C4 | H2 | H3 | 120.0° | 120.0° |
| C6 | C7 | C8 | H4 | 120.5° | 120.0° |
| C6 | C7 | C8 | H5 | 120.5° | 119.9° |
| C7 | C6 | N | C5 | 166.1° | 174.5° |
| C7 | C6 | N | O3 | 177.4° | 180.0° |
| C6 | C7 | C8 | N1 | 105.2° | 0.1° |
| C6 | C7 | C8 | C15 | 74.8° | 180.0° |
| C6 | C7 | H4 | H5 | 118.3° | 119.9° |
| C7 | C6 | N | H18 | 13.8° | 5.6° |
| C8 | C7 | C6 | N | 160.0° | 180.0° |
| C7 | C8 | N1 | C15 | 179.9° | 180.0° |
| C7 | C8 | N1 | N2 | 178.9° | 180.0° |
| C8 | C7 | C6 | O3 | 22.6° | 0.1° |
| C7 | C8 | C15 | C14 | 3.0° | 0.1° |
| C7 | C8 | C15 | C10 | 178.5° | 180.0° |
| C8 | C7 | H4 | H5 | 118.4° | 120.1° |
| O1 | C3 | C5 | N | 2.3° | 0.3° |
| O1 | C3 | C5 | C2 | 179.5° | 180.0° |
| O1 | C3 | C5 | C16 | 179.8° | 180.0° |
| O1 | C3 | C2 | C1 | 179.8° | 180.0° |
| C3 | O1 | C4 | H1 | 180.0° | 60.0° |
| C3 | O1 | C4 | H2 | 60.0° | 60.0° |
| C3 | O1 | C4 | H3 | 60.0° | 180.0° |
| O1 | C3 | C2 | H16 | 0.1° | 0.0° |
| C5 | N | C6 | H18 | 180.0° | 179.9° |
| N | C5 | C3 | C16 | 177.9° | 179.7° |
| N | C5 | C3 | C2 | 178.2° | 179.7° |
| N | C5 | C16 | C | 178.1° | 179.7° |
| C5 | N | C6 | O3 | 11.2° | 5.5° |
| N | C5 | C16 | H15 | 1.9° | 0.4° |
| C6 | N | C5 | C3 | 160.6° | 155.4° |
| C6 | N | C5 | C16 | 21.5° | 24.9° |
| N | C6 | C7 | H4 | 39.5° | 60.0° |
| N | C6 | C7 | H5 | 79.4° | 60.0° |
| C5 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C5 | C16 | C | 0.3° | 0.0° |
| C3 | C5 | C16 | H15 | 179.7° | 180.0° |
| C5 | C3 | C2 | H16 | 179.6° | 180.0° |
| C3 | C5 | N | H18 | 19.4° | 24.5° |
| C2 | C3 | C5 | C16 | 0.3° | 0.0° |
| C3 | C2 | C1 | H16 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.5° | 0.0° |
| C3 | C2 | C1 | H17 | 179.5° | 180.0° |
| C5 | C16 | C | H15 | 180.0° | 179.9° |
| C5 | C16 | C | C1 | 0.4° | 0.0° |
| C5 | C16 | C | S | 174.5° | 180.0° |
| C16 | C5 | N | H18 | 158.4° | 155.2° |
| C2 | C1 | C | C16 | 0.5° | 0.0° |
| C2 | C1 | C | H17 | 180.0° | 180.0° |
| C2 | C1 | C | S | 174.5° | 180.0° |
| C8 | N1 | N2 | C9 | 0.5° | 0.0° |
| N1 | C8 | C15 | C14 | 176.9° | 179.9° |
| N1 | C8 | C15 | C10 | 1.6° | 0.0° |
| N1 | C8 | C7 | H4 | 134.2° | 119.9° |
| N1 | C8 | C7 | H5 | 15.3° | 120.0° |
| C8 | N1 | N2 | H6 | 179.5° | 179.9° |
| N2 | N1 | C8 | C15 | 1.2° | 0.0° |
| N1 | N2 | C9 | H6 | 180.0° | 179.9° |
| N1 | N2 | C9 | O2 | 175.7° | 180.0° |
| N1 | N2 | C9 | C10 | 1.6° | 0.1° |
| C16 | C | C1 | S | 174.0° | 180.0° |
| C16 | C | S | O4 | 175.2° | 156.5° |
| C16 | C | S | N3 | 58.7° | 90.0° |
| C16 | C | C1 | H17 | 179.5° | 180.0° |
| C1 | C | S | O4 | 10.6° | 23.5° |
| C1 | C | S | N3 | 127.1° | 90.0° |
| C1 | C | C16 | H15 | 179.6° | 179.9° |
| C | C1 | C2 | H16 | 179.5° | 180.0° |
| C | S | O4 | N3 | 116.3° | 114.1° |
| C | S | N3 | C17 | 83.0° | 65.0° |
| C | S | N3 | H9 | 155.7° | 115.0° |
| S | C | C16 | H15 | 5.5° | 0.0° |
| S | C | C1 | H17 | 5.4° | 0.0° |
| O4 | S | N3 | C17 | 161.1° | 48.5° |
| O4 | S | N3 | H9 | 39.7° | 131.5° |
| S | N3 | C17 | H9 | 121.4° | 180.0° |
| S | N3 | C17 | H12 | 180.0° | 60.0° |
| S | N3 | C17 | H13 | 60.0° | 60.0° |
| S | N3 | C17 | H14 | 60.0° | 180.0° |
| O3 | C6 | C7 | H4 | 143.1° | 120.0° |
| O3 | C6 | C7 | H5 | 98.0° | 120.1° |
| O3 | C6 | N | H18 | 168.8° | 174.4° |
| C8 | C15 | C14 | C10 | 178.4° | 179.9° |
| C8 | C15 | C10 | C9 | 0.3° | 0.1° |
| C8 | C15 | C14 | C13 | 178.6° | 180.0° |
| C8 | C15 | C10 | C11 | 178.2° | 180.0° |
| C15 | C8 | C7 | H4 | 45.7° | 60.1° |
| C15 | C8 | C7 | H5 | 164.6° | 60.0° |
| C8 | C15 | C14 | H11 | 1.4° | 0.1° |
| N2 | C9 | C10 | C15 | 1.1° | 0.1° |
| N2 | C9 | O2 | C10 | 173.6° | 179.9° |
| N2 | C9 | C10 | C11 | 176.7° | 179.9° |
| N3 | C17 | H12 | H13 | 120.0° | 120.0° |
| N3 | C17 | H12 | H14 | 120.0° | 120.0° |
| N3 | C17 | H13 | H14 | 120.0° | 119.9° |
| C14 | C15 | C10 | C9 | 178.2° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 0.3° | 0.1° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H10 | 179.9° | 179.9° |
| C15 | C10 | C9 | O2 | 175.1° | 180.0° |
| C15 | C10 | C9 | C11 | 177.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C10 | C11 | C12 | 1.1° | 0.0° |
| C15 | C10 | C11 | H7 | 178.9° | 179.9° |
| C10 | C15 | C14 | H11 | 179.8° | 180.0° |
| O2 | C9 | C10 | C11 | 2.7° | 0.0° |
| O2 | C9 | N2 | H6 | 4.3° | 0.1° |
| C9 | C10 | C11 | C12 | 178.9° | 180.0° |
| C10 | C9 | N2 | H6 | 178.4° | 180.0° |
| C9 | C10 | C11 | H7 | 1.1° | 0.1° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.0° |
| C14 | C13 | C12 | H8 | 179.1° | 179.9° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | H8 | 178.6° | 179.9° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 178.6° | 179.9° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| C11 | C12 | C13 | H10 | 179.1° | 180.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H7 | C11 | C12 | H8 | 1.4° | 0.0° |
| H8 | C12 | C13 | H10 | 0.9° | 0.0° |
| H9 | N3 | C17 | H12 | 58.6° | 119.9° |
| H9 | N3 | C17 | H13 | 178.6° | 120.0° |
| H9 | N3 | C17 | H14 | 61.4° | 0.1° |
| H10 | C13 | C14 | H11 | 0.2° | 0.0° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H16 | C2 | C1 | H17 | 0.5° | 0.0° |
