KUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C11 | sing | 1.38Å | 1.38Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | S12 | sing | 1.76Å | 1.76Å | Aromatic |
| C5 | N6 | doub | 1.31Å | 1.30Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.46Å | |
| C8 | N7 | sing | 1.35Å | 1.35Å | |
| N6 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N14 | sing | 1.33Å | 1.33Å | Aromatic |
| S12 | C13 | sing | 1.76Å | 1.76Å | Aromatic |
| C4 | N7 | sing | 1.41Å | 1.41Å | |
| C4 | C3 | doub | 1.37Å | 1.36Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| N14 | C13 | doub | 1.29Å | 1.30Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.48Å | |
| C3 | N24 | sing | 1.40Å | 1.40Å | |
| F21 | C20 | sing | 1.35Å | 1.35Å | |
| N24 | C25 | sing | 1.44Å | 1.44Å | |
| N24 | C32 | sing | 1.48Å | 1.47Å | |
| C15 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.54Å | 1.53Å | |
| C32 | C31 | sing | 1.46Å | 1.46Å | |
| F22 | C16 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C29 | sing | 1.54Å | 1.55Å | |
| C26 | C27 | sing | 1.54Å | 1.54Å | |
| C27 | C29 | sing | 1.50Å | 1.51Å | |
| C27 | N34 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| N23 | H18 | sing | 0.97Å | 1.00Å | |
| N23 | H19 | sing | 0.97Å | 1.00Å | |
| N34 | H20 | sing | 1.01Å | 1.00Å | |
| N34 | H21 | sing | 1.01Å | 1.00Å | |
| N7 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N23 | C11 | C10 | 126.7° | 126.0° |
| N23 | C11 | S12 | 125.6° | 126.0° |
| C11 | N23 | H18 | 109.5° | 120.0° |
| C11 | N23 | H19 | 109.5° | 120.0° |
| O9 | C8 | C10 | 121.4° | 120.0° |
| O9 | C8 | N7 | 123.0° | 120.1° |
| C10 | C11 | S12 | 107.7° | 108.0° |
| C11 | C10 | C8 | 124.7° | 122.7° |
| C11 | C10 | N14 | 114.5° | 114.5° |
| C11 | S12 | C13 | 90.9° | 90.3° |
| N6 | C5 | C4 | 108.4° | 108.5° |
| C5 | N6 | N2 | 108.7° | 108.5° |
| N6 | C5 | H17 | 125.8° | 125.8° |
| C5 | C4 | N7 | 128.3° | 126.2° |
| C5 | C4 | C3 | 107.7° | 107.8° |
| C4 | C5 | H17 | 125.8° | 125.8° |
| C10 | C8 | N7 | 115.6° | 119.9° |
| C8 | C10 | N14 | 120.6° | 122.8° |
| C8 | N7 | C4 | 125.3° | 119.9° |
| C8 | N7 | H23 | 117.4° | 120.1° |
| N6 | N2 | C3 | 107.6° | 107.9° |
| N6 | N2 | C1 | 126.4° | 126.0° |
| C10 | N14 | C13 | 117.6° | 117.2° |
| S12 | C13 | N14 | 109.2° | 110.0° |
| S12 | C13 | C15 | 125.8° | 125.0° |
| N7 | C4 | C3 | 123.8° | 126.1° |
| C4 | N7 | H23 | 117.4° | 120.0° |
| C4 | C3 | N2 | 107.6° | 107.4° |
| C4 | C3 | N24 | 124.6° | 126.3° |
| C3 | N2 | C1 | 126.0° | 126.1° |
| N2 | C3 | N24 | 127.8° | 126.3° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.5° |
| N2 | C1 | H3 | 109.5° | 109.4° |
| N14 | C13 | C15 | 125.0° | 125.0° |
| C13 | C15 | C20 | 120.1° | 120.2° |
| C13 | C15 | C16 | 121.5° | 120.1° |
| C3 | N24 | C25 | 112.9° | 111.0° |
| C3 | N24 | C32 | 114.4° | 111.0° |
| F21 | C20 | C15 | 119.9° | 120.1° |
| F21 | C20 | C19 | 119.3° | 120.1° |
| C25 | N24 | C32 | 111.9° | 109.4° |
| N24 | C25 | C26 | 111.3° | 112.0° |
| N24 | C25 | H7 | 109.0° | 109.0° |
| N24 | C25 | H8 | 109.0° | 108.9° |
| N24 | C32 | C31 | 110.2° | 112.9° |
| N24 | C32 | H15 | 109.3° | 108.8° |
| N24 | C32 | H16 | 109.3° | 108.7° |
| C20 | C15 | C16 | 118.5° | 119.7° |
| C15 | C20 | C19 | 120.8° | 119.8° |
| C15 | C16 | F22 | 120.5° | 120.1° |
| C15 | C16 | C17 | 120.3° | 119.8° |
| C20 | C19 | C18 | 120.4° | 120.2° |
| C20 | C19 | H6 | 119.8° | 119.9° |
| C25 | C26 | C27 | 112.0° | 112.3° |
| C26 | C25 | H7 | 109.0° | 109.0° |
| C26 | C25 | H8 | 109.0° | 109.0° |
| C25 | C26 | H9 | 108.8° | 109.0° |
| C25 | C26 | H10 | 108.8° | 108.9° |
| C32 | C31 | C29 | 111.8° | 111.6° |
| C32 | C31 | H13 | 108.9° | 109.1° |
| C32 | C31 | H14 | 108.9° | 109.0° |
| C31 | C32 | H15 | 109.3° | 108.8° |
| C31 | C32 | H16 | 109.3° | 108.7° |
| F22 | C16 | C17 | 119.2° | 120.1° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| C16 | C17 | H4 | 119.7° | 119.9° |
| C19 | C18 | C17 | 119.5° | 120.3° |
| C19 | C18 | H5 | 120.2° | 119.9° |
| C18 | C19 | H6 | 119.8° | 119.9° |
| C31 | C29 | C27 | 109.2° | 108.9° |
| C31 | C29 | H11 | 109.6° | 109.6° |
| C31 | C29 | H12 | 109.5° | 109.7° |
| C29 | C31 | H13 | 108.9° | 109.1° |
| C29 | C31 | H14 | 108.9° | 109.0° |
| C26 | C27 | C29 | 113.8° | 113.0° |
| C26 | C27 | N34 | 107.9° | 108.7° |
| C27 | C26 | H9 | 108.8° | 108.9° |
| C27 | C26 | H10 | 108.8° | 108.9° |
| C26 | C27 | H28 | 108.4° | 108.8° |
| C29 | C27 | N34 | 108.5° | 108.8° |
| C29 | C27 | H28 | 108.8° | 108.8° |
| C27 | C29 | H11 | 109.5° | 109.6° |
| C27 | C29 | H12 | 109.5° | 109.6° |
| N34 | C27 | H28 | 109.3° | 108.7° |
| C27 | N34 | H20 | 109.5° | 111.0° |
| C27 | N34 | H21 | 109.4° | 111.0° |
| C18 | C17 | H4 | 119.7° | 119.9° |
| C17 | C18 | H5 | 120.2° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C25 | H8 | 109.5° | 109.0° |
| H9 | C26 | H10 | 109.5° | 108.8° |
| H11 | C29 | H12 | 109.5° | 109.6° |
| H13 | C31 | H14 | 109.5° | 109.0° |
| H15 | C32 | H16 | 109.5° | 108.8° |
| H18 | N23 | H19 | 109.5° | 120.0° |
| H20 | N34 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C11 | C10 | S12 | 178.7° | 180.0° |
| N23 | C11 | C10 | C8 | 3.6° | 0.2° |
| N23 | C11 | C10 | N14 | 179.2° | 180.0° |
| N23 | C11 | S12 | C13 | 179.4° | 180.0° |
| C11 | N23 | H18 | H19 | 120.0° | 179.8° |
| O9 | C8 | C10 | C11 | 7.3° | 0.3° |
| O9 | C8 | C10 | N7 | 177.7° | 180.0° |
| O9 | C8 | C10 | N14 | 177.4° | 180.0° |
| O9 | C8 | N7 | C4 | 2.2° | 0.0° |
| O9 | C8 | N7 | H23 | 177.8° | 180.0° |
| C11 | C10 | C8 | N14 | 175.3° | 179.7° |
| C11 | C10 | C8 | N7 | 170.4° | 179.8° |
| C10 | C11 | S12 | C13 | 0.7° | 0.0° |
| C11 | C10 | N14 | C13 | 3.1° | 0.0° |
| C10 | C11 | N23 | H18 | 178.5° | 0.1° |
| C10 | C11 | N23 | H19 | 61.5° | 180.0° |
| S12 | C11 | C10 | C8 | 177.7° | 179.7° |
| S12 | C11 | C10 | N14 | 2.1° | 0.0° |
| C11 | S12 | C13 | N14 | 0.9° | 0.0° |
| C11 | S12 | C13 | C15 | 179.6° | 180.0° |
| S12 | C11 | N23 | H18 | 0.0° | 179.9° |
| S12 | C11 | N23 | H19 | 120.0° | 0.1° |
| N6 | C5 | C4 | H17 | 180.0° | 179.7° |
| N6 | C5 | C4 | N7 | 177.3° | 180.0° |
| N6 | C5 | C4 | C3 | 1.8° | 0.4° |
| C5 | N6 | N2 | C3 | 0.1° | 0.0° |
| C5 | N6 | N2 | C1 | 179.8° | 179.7° |
| C5 | C4 | N7 | C8 | 13.1° | 0.4° |
| C4 | C5 | N6 | N2 | 1.0° | 0.3° |
| C5 | C4 | N7 | C3 | 174.8° | 179.5° |
| C5 | C4 | C3 | N2 | 1.8° | 0.4° |
| C5 | C4 | C3 | N24 | 179.6° | 179.6° |
| C5 | C4 | N7 | H23 | 166.9° | 179.5° |
| C10 | C8 | N7 | C4 | 175.5° | 180.0° |
| C8 | C10 | N14 | C13 | 178.8° | 179.7° |
| C10 | C8 | N7 | H23 | 4.5° | 0.0° |
| N7 | C8 | C10 | N14 | 4.9° | 0.0° |
| C8 | N7 | C4 | H23 | 180.0° | 180.0° |
| C8 | N7 | C4 | C3 | 172.1° | 180.0° |
| N6 | N2 | C3 | C4 | 1.2° | 0.3° |
| N6 | N2 | C3 | C1 | 179.9° | 179.7° |
| N6 | N2 | C3 | N24 | 178.9° | 179.7° |
| N6 | N2 | C1 | H1 | 0.0° | 90.3° |
| N6 | N2 | C1 | H2 | 120.0° | 29.7° |
| N6 | N2 | C1 | H3 | 120.0° | 149.7° |
| N2 | N6 | C5 | H17 | 179.0° | 180.0° |
| C10 | N14 | C13 | S12 | 2.3° | 0.0° |
| C10 | N14 | C13 | C15 | 178.9° | 180.0° |
| S12 | C13 | N14 | C15 | 178.7° | 180.0° |
| S12 | C13 | C15 | C20 | 15.3° | 0.0° |
| S12 | C13 | C15 | C16 | 164.9° | 179.7° |
| N7 | C4 | C3 | N2 | 177.6° | 180.0° |
| N7 | C4 | C3 | N24 | 4.6° | 0.0° |
| N7 | C4 | C5 | H17 | 2.7° | 0.3° |
| C4 | C3 | N2 | N24 | 177.7° | 180.0° |
| C4 | C3 | N2 | C1 | 178.7° | 180.0° |
| C4 | C3 | N24 | C25 | 123.1° | 120.0° |
| C4 | C3 | N24 | C32 | 107.5° | 118.0° |
| C3 | C4 | C5 | H17 | 178.2° | 179.9° |
| C3 | C4 | N7 | H23 | 7.9° | 0.0° |
| N2 | C3 | N24 | C25 | 54.2° | 60.0° |
| N2 | C3 | N24 | C32 | 75.2° | 62.0° |
| C3 | N2 | C1 | H1 | 179.8° | 90.0° |
| C3 | N2 | C1 | H2 | 60.1° | 150.0° |
| C3 | N2 | C1 | H3 | 59.9° | 29.9° |
| C1 | N2 | C3 | N24 | 1.0° | 0.0° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| N14 | C13 | C15 | C20 | 163.3° | 180.0° |
| N14 | C13 | C15 | C16 | 16.5° | 0.3° |
| C13 | C15 | C20 | F21 | 0.3° | 0.0° |
| C13 | C15 | C20 | C16 | 179.8° | 179.7° |
| C13 | C15 | C20 | C19 | 179.4° | 179.7° |
| C13 | C15 | C16 | F22 | 0.4° | 0.0° |
| C13 | C15 | C16 | C17 | 179.4° | 180.0° |
| C3 | N24 | C25 | C32 | 130.7° | 122.9° |
| C3 | N24 | C25 | C26 | 178.2° | 140.6° |
| C3 | N24 | C32 | C31 | 125.2° | 153.9° |
| C3 | N24 | C25 | H7 | 61.5° | 98.7° |
| C3 | N24 | C25 | H8 | 57.9° | 20.1° |
| C3 | N24 | C32 | H15 | 114.7° | 33.0° |
| C3 | N24 | C32 | H16 | 5.1° | 85.4° |
| F21 | C20 | C15 | C19 | 179.7° | 179.7° |
| F21 | C20 | C15 | C16 | 179.9° | 179.7° |
| F21 | C20 | C19 | C18 | 179.9° | 179.7° |
| F21 | C20 | C19 | H6 | 0.1° | 0.0° |
| N24 | C25 | C26 | H7 | 120.3° | 120.7° |
| N24 | C25 | C26 | H8 | 120.3° | 120.5° |
| C25 | N24 | C32 | C31 | 104.9° | 83.3° |
| N24 | C25 | C26 | C27 | 35.2° | 41.1° |
| N24 | C25 | H7 | H8 | 119.1° | 118.7° |
| N24 | C25 | C26 | H9 | 155.6° | 79.6° |
| N24 | C25 | C26 | H10 | 85.2° | 161.8° |
| C25 | N24 | C32 | H15 | 15.2° | 155.9° |
| C25 | N24 | C32 | H16 | 135.0° | 37.5° |
| C32 | N24 | C25 | C26 | 47.5° | 96.5° |
| N24 | C32 | C31 | H15 | 120.1° | 120.9° |
| N24 | C32 | C31 | H16 | 120.1° | 120.8° |
| N24 | C32 | C31 | C29 | 79.3° | 61.3° |
| C32 | N24 | C25 | H7 | 167.8° | 24.2° |
| C32 | N24 | C25 | H8 | 72.8° | 143.0° |
| N24 | C32 | C31 | H13 | 160.3° | 59.2° |
| N24 | C32 | C31 | H14 | 41.1° | 178.2° |
| N24 | C32 | H15 | H16 | 119.7° | 118.3° |
| C20 | C15 | C16 | F22 | 179.9° | 179.7° |
| C20 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C20 | C19 | C18 | 0.2° | 0.6° |
| C15 | C20 | C19 | H6 | 179.8° | 179.7° |
| C16 | C15 | C20 | C19 | 0.4° | 0.6° |
| C15 | C16 | F22 | C17 | 179.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H4 | 179.7° | 180.0° |
| C20 | C19 | C18 | H6 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.0° | 0.4° |
| C20 | C19 | C18 | H5 | 180.0° | 179.7° |
| C25 | C26 | C27 | H9 | 120.4° | 120.8° |
| C25 | C26 | C27 | H10 | 120.4° | 120.7° |
| C25 | C26 | C27 | C29 | 92.9° | 41.7° |
| C25 | C26 | C27 | N34 | 146.6° | 162.6° |
| C26 | C25 | H7 | H8 | 119.2° | 118.8° |
| C25 | C26 | H9 | H10 | 118.8° | 118.6° |
| C25 | C26 | C27 | H28 | 28.3° | 79.2° |
| C32 | C31 | C29 | H13 | 120.4° | 120.6° |
| C32 | C31 | C29 | H14 | 120.4° | 120.5° |
| C32 | C31 | C29 | C27 | 53.6° | 77.2° |
| C32 | C31 | C29 | H11 | 66.4° | 163.0° |
| C32 | C31 | C29 | H12 | 173.6° | 42.7° |
| C32 | C31 | H13 | H14 | 118.9° | 118.9° |
| C31 | C32 | H15 | H16 | 119.6° | 118.3° |
| F22 | C16 | C17 | C18 | 180.0° | 180.0° |
| F22 | C16 | C17 | H4 | 0.0° | 0.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H4 | 180.0° | 180.0° |
| C16 | C17 | C18 | H5 | 179.9° | 180.0° |
| C19 | C18 | C17 | H5 | 180.0° | 179.9° |
| C19 | C18 | C17 | H4 | 179.9° | 180.0° |
| C31 | C29 | C27 | C26 | 73.9° | 92.2° |
| C31 | C29 | C27 | H11 | 120.0° | 119.8° |
| C31 | C29 | C27 | H12 | 120.0° | 119.9° |
| C31 | C29 | C27 | N34 | 166.0° | 147.0° |
| C31 | C29 | C27 | H28 | 47.1° | 28.8° |
| C31 | C29 | H11 | H12 | 120.1° | 120.3° |
| C29 | C31 | H13 | H14 | 118.9° | 119.0° |
| C29 | C31 | C32 | H15 | 40.8° | 177.8° |
| C29 | C31 | C32 | H16 | 160.6° | 59.4° |
| C26 | C27 | C29 | N34 | 120.1° | 120.9° |
| C26 | C27 | C29 | H28 | 121.0° | 120.9° |
| C26 | C27 | N34 | H28 | 117.7° | 118.3° |
| C27 | C26 | C25 | H7 | 85.1° | 79.6° |
| C27 | C26 | C25 | H8 | 155.5° | 161.6° |
| C27 | C26 | H9 | H10 | 118.8° | 118.6° |
| C26 | C27 | C29 | H11 | 46.1° | 148.0° |
| C26 | C27 | C29 | H12 | 166.2° | 27.8° |
| C26 | C27 | N34 | H20 | 180.0° | 180.0° |
| C26 | C27 | N34 | H21 | 60.0° | 56.1° |
| C29 | C27 | N34 | H28 | 118.5° | 118.3° |
| C29 | C27 | C26 | H9 | 146.7° | 162.4° |
| C29 | C27 | C26 | H10 | 27.5° | 79.0° |
| C27 | C29 | H11 | H12 | 120.1° | 120.3° |
| C27 | C29 | C31 | H13 | 174.0° | 43.4° |
| C27 | C29 | C31 | H14 | 66.8° | 162.3° |
| C29 | C27 | N34 | H20 | 56.3° | 56.5° |
| C29 | C27 | N34 | H21 | 176.2° | 179.5° |
| N34 | C27 | C26 | H9 | 26.2° | 76.7° |
| N34 | C27 | C26 | H10 | 93.0° | 41.9° |
| N34 | C27 | C29 | H11 | 74.1° | 27.2° |
| N34 | C27 | C29 | H12 | 46.0° | 93.1° |
| C27 | N34 | H20 | H21 | 120.0° | 123.9° |
| C17 | C18 | C19 | H6 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C17 | C18 | H5 | 0.0° | 0.1° |
| H5 | C18 | C19 | H6 | 0.0° | 0.1° |
| H7 | C25 | C26 | H9 | 35.3° | 159.7° |
| H7 | C25 | C26 | H10 | 154.5° | 41.2° |
| H8 | C25 | C26 | H9 | 84.1° | 40.9° |
| H8 | C25 | C26 | H10 | 35.1° | 77.7° |
| H9 | C26 | C27 | H28 | 92.1° | 41.5° |
| H10 | C26 | C27 | H28 | 148.7° | 160.1° |
| H28 | C27 | C29 | H11 | 167.1° | 91.0° |
| H28 | C27 | C29 | H12 | 72.8° | 148.7° |
| H28 | C27 | N34 | H20 | 62.3° | 61.7° |
| H28 | C27 | N34 | H21 | 57.7° | 62.2° |
| H11 | C29 | C31 | H13 | 54.0° | 76.4° |
| H11 | C29 | C31 | H14 | 173.3° | 42.5° |
| H12 | C29 | C31 | H13 | 66.1° | 163.3° |
| H12 | C29 | C31 | H14 | 53.2° | 77.8° |
| H13 | C31 | C32 | H15 | 79.5° | 61.6° |
| H13 | C31 | C32 | H16 | 40.2° | 180.0° |
| H14 | C31 | C32 | H15 | 161.2° | 57.3° |
| H14 | C31 | C32 | H16 | 79.0° | 61.1° |
