KUB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S7 | C8 | sing | 1.71Å | 1.71Å | Aromatic |
| S7 | C6 | sing | 1.76Å | 1.75Å | Aromatic |
| C8 | N9 | doub | 1.29Å | 1.29Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| N9 | C5 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | N4 | sing | 1.40Å | 1.40Å | |
| N4 | S2 | sing | 1.66Å | 1.66Å | |
| O1 | S2 | doub | 1.42Å | 1.41Å | |
| S2 | O3 | doub | 1.42Å | 1.42Å | |
| S2 | C10 | sing | 1.76Å | 1.78Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| CL1 | C12 | sing | 1.74Å | 1.73Å | |
| C12 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | F29 | sing | 1.35Å | 1.34Å | |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.41Å | |
| F26 | C25 | sing | 1.35Å | 1.34Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| N15 | C16 | sing | 1.46Å | 1.47Å | |
| C23 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C16 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.35Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | S7 | C6 | 91.6° | 90.4° |
| S7 | C8 | N9 | 109.5° | 110.3° |
| S7 | C8 | H2 | 125.2° | 124.9° |
| S7 | C6 | C5 | 106.7° | 107.9° |
| S7 | C6 | H1 | 126.6° | 126.0° |
| C8 | N9 | C5 | 116.8° | 117.1° |
| N9 | C8 | H2 | 125.3° | 124.9° |
| C6 | C5 | N9 | 115.3° | 114.3° |
| C6 | C5 | N4 | 124.7° | 122.8° |
| C5 | C6 | H1 | 126.7° | 126.1° |
| N9 | C5 | N4 | 119.9° | 122.9° |
| C5 | N4 | S2 | 125.8° | 120.0° |
| C5 | N4 | H11 | 105.2° | 120.0° |
| N4 | S2 | O1 | 100.7° | 106.4° |
| N4 | S2 | O3 | 106.9° | 106.4° |
| N4 | S2 | C10 | 115.8° | 107.2° |
| S2 | N4 | H11 | 105.2° | 120.0° |
| O1 | S2 | O3 | 119.5° | 123.2° |
| O1 | S2 | C10 | 109.7° | 106.4° |
| O3 | S2 | C10 | 104.8° | 106.4° |
| S2 | C10 | C11 | 122.0° | 119.9° |
| S2 | C10 | C28 | 120.3° | 119.9° |
| C10 | C11 | C12 | 121.4° | 120.1° |
| C11 | C10 | C28 | 117.6° | 120.1° |
| C10 | C11 | H3 | 119.3° | 120.0° |
| C11 | C12 | CL1 | 119.0° | 120.0° |
| C11 | C12 | C14 | 121.1° | 119.9° |
| C12 | C11 | H3 | 119.3° | 119.9° |
| C10 | C28 | F29 | 119.5° | 120.0° |
| C10 | C28 | C27 | 121.7° | 120.1° |
| CL1 | C12 | C14 | 119.9° | 120.1° |
| C12 | C14 | C27 | 117.7° | 119.9° |
| C12 | C14 | N15 | 117.9° | 120.0° |
| F29 | C28 | C27 | 118.7° | 119.9° |
| C28 | C27 | C14 | 120.5° | 119.9° |
| C28 | C27 | H10 | 119.7° | 120.1° |
| C27 | C14 | N15 | 124.3° | 120.0° |
| C14 | C27 | H10 | 119.8° | 120.0° |
| C14 | N15 | C16 | 124.8° | 120.0° |
| C14 | N15 | H12 | 105.5° | 120.0° |
| F26 | C25 | C24 | 119.0° | 120.0° |
| F26 | C25 | C19 | 120.4° | 120.0° |
| C25 | C24 | C23 | 119.8° | 120.0° |
| C24 | C25 | C19 | 120.6° | 120.0° |
| C25 | C24 | H9 | 120.1° | 120.0° |
| C24 | C23 | C21 | 119.8° | 120.0° |
| C24 | C23 | H8 | 120.1° | 119.9° |
| C23 | C24 | H9 | 120.1° | 120.0° |
| C25 | C19 | C16 | 122.0° | 120.0° |
| C25 | C19 | C20 | 119.1° | 120.0° |
| N15 | C16 | C19 | 111.9° | 109.5° |
| N15 | C16 | C18 | 109.1° | 109.5° |
| N15 | C16 | H4 | 109.3° | 109.5° |
| C16 | N15 | H12 | 105.5° | 120.0° |
| C23 | C21 | C20 | 120.3° | 120.0° |
| C23 | C21 | F22 | 120.6° | 120.0° |
| C21 | C23 | H8 | 120.1° | 120.0° |
| C16 | C19 | C20 | 118.9° | 120.0° |
| C19 | C16 | C18 | 109.3° | 109.4° |
| C19 | C16 | H4 | 108.7° | 109.5° |
| C19 | C20 | C21 | 120.4° | 120.0° |
| C19 | C20 | H13 | 119.8° | 120.0° |
| C18 | C16 | H4 | 108.5° | 109.5° |
| C16 | C18 | H5 | 109.5° | 109.4° |
| C16 | C18 | H6 | 109.5° | 109.5° |
| C16 | C18 | H7 | 109.5° | 109.5° |
| C20 | C21 | F22 | 119.1° | 120.0° |
| C21 | C20 | H13 | 119.8° | 120.0° |
| H5 | C18 | H6 | 109.4° | 109.5° |
| H5 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S7 | C8 | N9 | H2 | 180.0° | 179.5° |
| C8 | S7 | C6 | C5 | 0.7° | 0.0° |
| S7 | C8 | N9 | C5 | 0.9° | 0.5° |
| C8 | S7 | C6 | H1 | 179.3° | 180.0° |
| C6 | S7 | C8 | N9 | 0.1° | 0.2° |
| S7 | C6 | C5 | H1 | 180.0° | 179.9° |
| S7 | C6 | C5 | N9 | 1.4° | 0.3° |
| S7 | C6 | C5 | N4 | 178.6° | 180.0° |
| C6 | S7 | C8 | H2 | 179.9° | 179.8° |
| C8 | N9 | C5 | C6 | 1.6° | 0.5° |
| C8 | N9 | C5 | N4 | 179.0° | 179.7° |
| C6 | C5 | N9 | N4 | 177.4° | 179.7° |
| C6 | C5 | N4 | S2 | 40.4° | 174.8° |
| C6 | C5 | N4 | H11 | 162.6° | 5.2° |
| N9 | C5 | N4 | S2 | 142.4° | 4.9° |
| N9 | C5 | C6 | H1 | 178.6° | 179.8° |
| C5 | N9 | C8 | H2 | 179.1° | 180.0° |
| N9 | C5 | N4 | H11 | 20.2° | 175.1° |
| C5 | N4 | S2 | H11 | 122.2° | 180.0° |
| C5 | N4 | S2 | O1 | 69.7° | 50.7° |
| C5 | N4 | S2 | O3 | 164.9° | 176.4° |
| C5 | N4 | S2 | C10 | 48.5° | 62.9° |
| N4 | C5 | C6 | H1 | 1.4° | 0.0° |
| N4 | S2 | O1 | O3 | 116.5° | 122.9° |
| N4 | S2 | O1 | C10 | 122.6° | 114.1° |
| N4 | S2 | O3 | C10 | 123.5° | 114.1° |
| N4 | S2 | C10 | C11 | 102.3° | 114.3° |
| N4 | S2 | C10 | C28 | 79.7° | 65.7° |
| O1 | S2 | O3 | C10 | 123.4° | 123.0° |
| O1 | S2 | C10 | C11 | 10.8° | 0.7° |
| O1 | S2 | C10 | C28 | 167.2° | 179.3° |
| O1 | S2 | N4 | H11 | 168.1° | 129.4° |
| O3 | S2 | C10 | C11 | 140.2° | 132.2° |
| O3 | S2 | C10 | C28 | 37.8° | 47.8° |
| O3 | S2 | N4 | H11 | 42.7° | 3.5° |
| S2 | C10 | C11 | C28 | 178.1° | 180.0° |
| S2 | C10 | C11 | C12 | 179.2° | 180.0° |
| S2 | C10 | C28 | F29 | 1.3° | 0.0° |
| S2 | C10 | C28 | C27 | 179.3° | 180.0° |
| S2 | C10 | C11 | H3 | 0.9° | 0.3° |
| C10 | S2 | N4 | H11 | 73.7° | 117.1° |
| C10 | C11 | C12 | H3 | 180.0° | 179.6° |
| C10 | C11 | C12 | CL1 | 179.5° | 180.0° |
| C10 | C11 | C12 | C14 | 0.6° | 0.0° |
| C11 | C10 | C28 | F29 | 179.4° | 180.0° |
| C11 | C10 | C28 | C27 | 1.2° | 0.1° |
| C12 | C11 | C10 | C28 | 1.1° | 0.0° |
| C11 | C12 | CL1 | C14 | 179.9° | 180.0° |
| C11 | C12 | C14 | C27 | 0.2° | 0.0° |
| C11 | C12 | C14 | N15 | 179.4° | 179.9° |
| C10 | C28 | F29 | C27 | 179.4° | 180.0° |
| C10 | C28 | C27 | C14 | 0.9° | 0.0° |
| C28 | C10 | C11 | H3 | 178.9° | 179.7° |
| C10 | C28 | C27 | H10 | 179.1° | 180.0° |
| CL1 | C12 | C14 | C27 | 179.9° | 180.0° |
| CL1 | C12 | C14 | N15 | 0.7° | 0.0° |
| CL1 | C12 | C11 | H3 | 0.5° | 0.3° |
| C12 | C14 | C27 | C28 | 0.4° | 0.0° |
| C12 | C14 | C27 | N15 | 179.1° | 179.9° |
| C12 | C14 | N15 | C16 | 176.4° | 180.0° |
| C14 | C12 | C11 | H3 | 179.4° | 179.7° |
| C12 | C14 | C27 | H10 | 179.6° | 179.9° |
| C12 | C14 | N15 | H12 | 54.3° | 0.0° |
| F29 | C28 | C27 | C14 | 179.7° | 180.0° |
| F29 | C28 | C27 | H10 | 0.3° | 0.1° |
| C28 | C27 | C14 | H10 | 180.0° | 179.9° |
| C28 | C27 | C14 | N15 | 179.5° | 179.9° |
| C27 | C14 | N15 | C16 | 4.4° | 0.0° |
| C27 | C14 | N15 | H12 | 126.5° | 180.0° |
| C14 | N15 | C16 | H12 | 122.1° | 180.0° |
| C14 | N15 | C16 | C19 | 76.5° | 154.5° |
| C14 | N15 | C16 | C18 | 162.4° | 85.6° |
| C14 | N15 | C16 | H4 | 43.9° | 34.4° |
| N15 | C14 | C27 | H10 | 0.4° | 0.0° |
| F26 | C25 | C24 | C19 | 180.0° | 180.0° |
| F26 | C25 | C24 | C23 | 179.8° | 180.0° |
| F26 | C25 | C19 | C16 | 0.0° | 0.0° |
| F26 | C25 | C19 | C20 | 179.7° | 179.7° |
| F26 | C25 | C24 | H9 | 0.2° | 0.1° |
| C25 | C24 | C23 | H9 | 180.0° | 179.9° |
| C25 | C24 | C23 | C21 | 0.1° | 0.3° |
| C24 | C25 | C19 | C16 | 180.0° | 180.0° |
| C24 | C25 | C19 | C20 | 0.4° | 0.3° |
| C25 | C24 | C23 | H8 | 179.9° | 180.0° |
| C23 | C24 | C25 | C19 | 0.2° | 0.0° |
| C24 | C23 | C21 | H8 | 180.0° | 179.7° |
| C24 | C23 | C21 | C20 | 0.2° | 0.3° |
| C24 | C23 | C21 | F22 | 180.0° | 179.7° |
| C25 | C19 | C16 | N15 | 44.8° | 152.8° |
| C25 | C19 | C16 | C20 | 179.7° | 179.7° |
| C25 | C19 | C16 | C18 | 76.1° | 87.2° |
| C25 | C19 | C20 | C21 | 0.3° | 0.3° |
| C25 | C19 | C16 | H4 | 165.5° | 32.8° |
| C19 | C25 | C24 | H9 | 179.8° | 180.0° |
| C25 | C19 | C20 | H13 | 179.7° | 179.7° |
| N15 | C16 | C19 | C18 | 120.9° | 120.0° |
| N15 | C16 | C19 | H4 | 120.7° | 120.0° |
| N15 | C16 | C19 | C20 | 135.5° | 26.9° |
| N15 | C16 | C18 | H4 | 118.9° | 120.0° |
| N15 | C16 | C18 | H5 | 180.0° | 60.0° |
| N15 | C16 | C18 | H6 | 60.0° | 60.0° |
| N15 | C16 | C18 | H7 | 60.0° | 180.0° |
| C23 | C21 | C20 | C19 | 0.0° | 0.1° |
| C23 | C21 | C20 | F22 | 179.8° | 180.0° |
| C21 | C23 | C24 | H9 | 179.9° | 179.8° |
| C23 | C21 | C20 | H13 | 180.0° | 180.0° |
| C19 | C16 | C18 | H4 | 118.4° | 120.0° |
| C16 | C19 | C20 | C21 | 180.0° | 180.0° |
| C19 | C16 | C18 | H5 | 57.4° | 180.0° |
| C19 | C16 | C18 | H6 | 177.4° | 60.0° |
| C19 | C16 | C18 | H7 | 62.6° | 60.0° |
| C19 | C16 | N15 | H12 | 161.4° | 25.5° |
| C16 | C19 | C20 | H13 | 0.0° | 0.0° |
| C20 | C19 | C16 | C18 | 103.6° | 93.1° |
| C19 | C20 | C21 | H13 | 180.0° | 179.9° |
| C19 | C20 | C21 | F22 | 179.8° | 180.0° |
| C20 | C19 | C16 | H4 | 14.8° | 146.9° |
| C16 | C18 | H5 | H6 | 120.0° | 120.0° |
| C16 | C18 | H5 | H7 | 120.0° | 120.0° |
| C16 | C18 | H6 | H7 | 120.0° | 120.0° |
| C18 | C16 | N15 | H12 | 40.3° | 94.4° |
| C20 | C21 | C23 | H8 | 179.8° | 180.0° |
| F22 | C21 | C23 | H8 | 0.0° | 0.0° |
| F22 | C21 | C20 | H13 | 0.2° | 0.0° |
| H4 | C16 | C18 | H5 | 61.0° | 60.0° |
| H4 | C16 | C18 | H6 | 59.0° | NaN° |
| H4 | C16 | C18 | H7 | 178.9° | 60.0° |
| H4 | C16 | N15 | H12 | 78.2° | 145.6° |
| H5 | C18 | H6 | H7 | 120.0° | 120.0° |
| H8 | C23 | C24 | H9 | 0.1° | 0.1° |
