U6Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.34Å | 1.34Å | Aromatic |
| N1 | C7 | sing | 1.31Å | 1.33Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C3 | sing | 1.75Å | 1.72Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.46Å | |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.48Å | Aromatic |
| C5 | C8 | doub | 1.42Å | 1.43Å | Aromatic |
| C4 | C18 | sing | 1.48Å | 1.48Å | |
| C8 | N3 | sing | 1.38Å | 1.33Å | |
| O1 | C17 | doub | 1.21Å | 1.26Å | |
| C18 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | O2 | sing | 1.34Å | 1.26Å | |
| C17 | C9 | sing | 1.51Å | 1.55Å | |
| N3 | C9 | sing | 1.47Å | 1.45Å | |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C19 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | CL1 | sing | 1.74Å | 1.75Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | 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 | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C7 | 116.4° | 121.1° |
| N1 | C6 | S1 | 124.6° | 131.1° |
| N1 | C6 | C5 | 122.6° | 119.1° |
| N1 | C7 | N2 | 125.8° | 122.1° |
| N1 | C7 | H6 | 117.1° | 118.9° |
| C6 | S1 | C3 | 92.0° | 92.4° |
| S1 | C6 | C5 | 112.8° | 109.9° |
| S1 | C3 | C2 | 118.9° | 124.3° |
| S1 | C3 | C4 | 112.4° | 111.3° |
| C1 | C2 | C3 | 113.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.4° | 109.4° |
| C1 | C2 | H5 | 108.4° | 109.5° |
| C6 | C5 | C4 | 110.1° | 112.1° |
| C6 | C5 | C8 | 118.2° | 117.6° |
| C7 | N2 | C8 | 118.8° | 121.2° |
| N2 | C7 | H6 | 117.1° | 119.0° |
| C2 | C3 | C4 | 128.6° | 124.3° |
| C3 | C2 | H4 | 108.4° | 109.4° |
| C3 | C2 | H5 | 108.4° | 109.5° |
| C3 | C4 | C5 | 112.7° | 114.4° |
| C3 | C4 | C18 | 121.2° | 122.8° |
| N2 | C8 | C5 | 118.2° | 118.9° |
| N2 | C8 | N3 | 119.2° | 120.5° |
| C4 | C5 | C8 | 131.8° | 130.3° |
| C5 | C4 | C18 | 126.1° | 122.8° |
| C5 | C8 | N3 | 122.6° | 120.5° |
| C4 | C18 | C24 | 120.3° | 120.1° |
| C4 | C18 | C19 | 120.3° | 120.1° |
| C8 | N3 | C9 | 120.1° | 120.0° |
| C8 | N3 | H7 | 106.7° | 120.0° |
| O1 | C17 | O2 | 125.5° | 120.0° |
| O1 | C17 | C9 | 117.3° | 120.0° |
| C24 | C18 | C19 | 119.4° | 119.7° |
| C18 | C24 | C23 | 120.9° | 119.9° |
| C18 | C24 | H22 | 119.6° | 120.0° |
| C18 | C19 | C20 | 121.8° | 120.1° |
| C18 | C19 | C21 | 118.3° | 119.9° |
| O2 | C17 | C9 | 117.1° | 120.0° |
| C17 | O2 | H16 | 109.5° | 117.0° |
| C17 | C9 | N3 | 110.6° | 109.5° |
| C17 | C9 | C10 | 109.5° | 109.5° |
| C17 | C9 | H8 | 108.7° | 109.5° |
| N3 | C9 | C10 | 109.0° | 109.5° |
| C9 | N3 | H7 | 106.7° | 120.0° |
| N3 | C9 | H8 | 110.1° | 109.5° |
| C24 | C23 | C22 | 120.0° | 120.1° |
| C24 | C23 | H21 | 120.0° | 119.9° |
| C23 | C24 | H22 | 119.5° | 120.1° |
| C20 | C19 | C21 | 119.9° | 120.0° |
| C19 | C20 | H17 | 109.5° | 109.4° |
| C19 | C20 | H18 | 109.4° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.5° |
| C9 | C10 | C11 | 111.2° | 109.5° |
| C10 | C9 | H8 | 108.9° | 109.4° |
| C9 | C10 | H9 | 109.0° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.4° |
| C19 | C21 | C22 | 122.2° | 120.1° |
| C19 | C21 | CL1 | 118.7° | 120.0° |
| C23 | C22 | C21 | 119.2° | 120.2° |
| C23 | C22 | H20 | 120.4° | 119.9° |
| C22 | C23 | H21 | 120.0° | 119.9° |
| C22 | C21 | CL1 | 119.0° | 119.9° |
| C21 | C22 | H20 | 120.4° | 119.9° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | C16 | 120.8° | 120.0° |
| C11 | C10 | H9 | 109.0° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.5° |
| C12 | C11 | C16 | 119.0° | 119.9° |
| C11 | C12 | C13 | 120.9° | 120.1° |
| C11 | C12 | H11 | 119.6° | 120.0° |
| C11 | C16 | C15 | 120.3° | 120.0° |
| C11 | C16 | H15 | 119.8° | 119.9° |
| C12 | C13 | C14 | 119.6° | 120.0° |
| C13 | C12 | H11 | 119.6° | 120.0° |
| C12 | C13 | H12 | 120.2° | 120.0° |
| C16 | C15 | C14 | 119.8° | 120.0° |
| C16 | C15 | H14 | 120.1° | 120.0° |
| C15 | C16 | H15 | 119.8° | 120.1° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C14 | C13 | H12 | 120.2° | 120.0° |
| C13 | C14 | H13 | 119.8° | 120.0° |
| C15 | C14 | H13 | 119.8° | 120.0° |
| C14 | C15 | H14 | 120.1° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H17 | C20 | H19 | 109.5° | 109.4° |
| H18 | C20 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | S1 | C5 | 179.7° | 179.7° |
| N1 | C6 | S1 | C3 | 179.9° | 180.0° |
| C6 | N1 | C7 | N2 | 1.0° | 0.1° |
| N1 | C6 | C5 | C4 | 179.9° | 180.0° |
| N1 | C6 | C5 | C8 | 0.2° | 0.0° |
| C6 | N1 | C7 | H6 | 179.0° | 179.9° |
| C7 | N1 | C6 | S1 | 179.0° | 179.6° |
| C7 | N1 | C6 | C5 | 0.7° | 0.0° |
| N1 | C7 | N2 | H6 | 180.0° | 179.9° |
| N1 | C7 | N2 | C8 | 0.7° | 0.1° |
| C6 | S1 | C3 | C2 | 176.3° | 179.9° |
| C6 | S1 | C3 | C4 | 0.3° | 0.2° |
| S1 | C6 | C5 | C4 | 0.4° | 0.3° |
| S1 | C6 | C5 | C8 | 179.5° | 179.8° |
| S1 | C3 | C2 | C1 | 60.4° | 84.7° |
| C3 | S1 | C6 | C5 | 0.4° | 0.3° |
| S1 | C3 | C2 | C4 | 175.9° | 179.8° |
| S1 | C3 | C4 | C5 | 0.2° | 0.1° |
| S1 | C3 | C4 | C18 | 178.8° | 179.8° |
| S1 | C3 | C2 | H4 | 179.0° | 155.4° |
| S1 | C3 | C2 | H5 | 60.3° | 35.4° |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 120.6° | 120.1° |
| C1 | C2 | C3 | C4 | 123.7° | 95.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.1° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.0° | 120.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C8 | N2 | 0.1° | 0.0° |
| C6 | C5 | C4 | C8 | 179.9° | 180.0° |
| C6 | C5 | C4 | C18 | 179.0° | 180.0° |
| C6 | C5 | C8 | N3 | 179.7° | 179.9° |
| C7 | N2 | C8 | C5 | 0.1° | 0.0° |
| C7 | N2 | C8 | N3 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 176.0° | 180.0° |
| C2 | C3 | C4 | C18 | 5.1° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.1° |
| C3 | C2 | C1 | H2 | 60.0° | 59.0° |
| C3 | C2 | C1 | H3 | 60.0° | 61.0° |
| C3 | C2 | H4 | H5 | 118.1° | 120.0° |
| C3 | C4 | C5 | C18 | 178.9° | 180.0° |
| C3 | C4 | C5 | C8 | 179.7° | 179.9° |
| C3 | C4 | C18 | C24 | 104.3° | 82.5° |
| C3 | C4 | C18 | C19 | 75.4° | 97.2° |
| C4 | C3 | C2 | H4 | 3.1° | 24.4° |
| C4 | C3 | C2 | H5 | 115.7° | 144.4° |
| N2 | C8 | C5 | C4 | 179.8° | 180.0° |
| N2 | C8 | C5 | N3 | 179.6° | 180.0° |
| N2 | C8 | N3 | C9 | 2.7° | 0.0° |
| C8 | N2 | C7 | H6 | 179.3° | 179.9° |
| N2 | C8 | N3 | H7 | 124.2° | 179.9° |
| C4 | C5 | C8 | N3 | 0.1° | 0.0° |
| C5 | C4 | C18 | C24 | 74.5° | 97.4° |
| C5 | C4 | C18 | C19 | 105.8° | 82.8° |
| C8 | C5 | C4 | C18 | 0.8° | 0.0° |
| C5 | C8 | N3 | C9 | 176.9° | 180.0° |
| C5 | C8 | N3 | H7 | 55.4° | 0.1° |
| C4 | C18 | C24 | C19 | 179.7° | 179.8° |
| C4 | C18 | C24 | C23 | 179.3° | 179.7° |
| C4 | C18 | C19 | C20 | 1.4° | 0.0° |
| C4 | C18 | C19 | C21 | 178.0° | 180.0° |
| C4 | C18 | C24 | H22 | 0.7° | 0.1° |
| C8 | N3 | C9 | C17 | 66.0° | 85.0° |
| C8 | N3 | C9 | H7 | 121.5° | 179.9° |
| C8 | N3 | C9 | C10 | 173.6° | 154.9° |
| C8 | N3 | C9 | H8 | 54.2° | 35.0° |
| O1 | C17 | O2 | C9 | 176.7° | 180.0° |
| O1 | C17 | C9 | N3 | 24.2° | 0.0° |
| O1 | C17 | C9 | C10 | 96.0° | 120.0° |
| O1 | C17 | C9 | H8 | 145.2° | 120.0° |
| O1 | C17 | O2 | H16 | 0.0° | 0.0° |
| C18 | C24 | C23 | H22 | 180.0° | 179.7° |
| C24 | C18 | C19 | C20 | 178.9° | 179.8° |
| C24 | C18 | C19 | C21 | 1.7° | 0.3° |
| C18 | C24 | C23 | C22 | 0.4° | 0.6° |
| C18 | C24 | C23 | H21 | 179.6° | 179.8° |
| C19 | C18 | C24 | C23 | 0.4° | 0.6° |
| C18 | C19 | C20 | C21 | 179.4° | 180.0° |
| C18 | C19 | C21 | C22 | 3.1° | 0.0° |
| C18 | C19 | C21 | CL1 | 179.4° | 180.0° |
| C18 | C19 | C20 | H17 | 90.3° | 95.1° |
| C18 | C19 | C20 | H18 | 149.7° | 144.9° |
| C18 | C19 | C20 | H19 | 29.7° | 24.8° |
| C19 | C18 | C24 | H22 | 179.6° | 179.7° |
| O2 | C17 | C9 | N3 | 158.8° | 180.0° |
| O2 | C17 | C9 | C10 | 81.0° | 60.0° |
| O2 | C17 | C9 | H8 | 37.8° | 60.0° |
| C17 | C9 | N3 | C10 | 120.4° | 120.0° |
| C17 | C9 | N3 | H8 | 120.2° | 120.0° |
| C17 | C9 | C10 | H8 | 118.8° | 120.0° |
| C17 | C9 | C10 | C11 | 170.1° | 175.0° |
| C17 | C9 | N3 | H7 | 55.5° | 95.1° |
| C17 | C9 | C10 | H9 | 49.8° | 54.9° |
| C17 | C9 | C10 | H10 | 69.6° | 65.0° |
| C9 | C17 | O2 | H16 | 176.7° | 180.0° |
| N3 | C9 | C10 | H8 | 120.1° | 120.0° |
| N3 | C9 | C10 | C11 | 68.8° | 65.0° |
| N3 | C9 | C10 | H9 | 171.0° | 174.9° |
| N3 | C9 | C10 | H10 | 51.5° | 55.0° |
| C24 | C23 | C22 | H21 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 1.7° | 0.3° |
| C24 | C23 | C22 | H20 | 178.3° | 179.7° |
| C20 | C19 | C21 | C22 | 177.5° | 180.0° |
| C20 | C19 | C21 | CL1 | 0.0° | 0.0° |
| C19 | C20 | H17 | H18 | 120.0° | 120.0° |
| C19 | C20 | H17 | H19 | 120.0° | 120.0° |
| C19 | C20 | H18 | H19 | 120.0° | 120.0° |
| C9 | C10 | C11 | H9 | 120.3° | 120.0° |
| C9 | C10 | C11 | H10 | 120.3° | 119.9° |
| C9 | C10 | C11 | C12 | 66.5° | 90.0° |
| C9 | C10 | C11 | C16 | 108.8° | 90.3° |
| C10 | C9 | N3 | H7 | 64.9° | 25.0° |
| C9 | C10 | H9 | H10 | 119.2° | 119.9° |
| C19 | C21 | C22 | C23 | 3.1° | 0.0° |
| C19 | C21 | C22 | CL1 | 177.5° | 180.0° |
| C21 | C19 | C20 | H17 | 90.3° | 84.9° |
| C21 | C19 | C20 | H18 | 29.7° | 35.1° |
| C21 | C19 | C20 | H19 | 149.7° | 155.2° |
| C19 | C21 | C22 | H20 | 176.9° | 180.0° |
| C23 | C22 | C21 | H20 | 180.0° | 180.0° |
| C23 | C22 | C21 | CL1 | 179.4° | 180.0° |
| C22 | C23 | C24 | H22 | 179.6° | 179.7° |
| C21 | C22 | C23 | H21 | 178.3° | 180.0° |
| CL1 | C21 | C22 | H20 | 0.6° | 0.0° |
| C10 | C11 | C12 | C16 | 175.4° | 179.7° |
| C10 | C11 | C12 | C13 | 176.5° | 180.0° |
| C10 | C11 | C16 | C15 | 176.1° | 179.8° |
| C11 | C10 | C9 | H8 | 51.3° | 55.0° |
| C11 | C10 | H9 | H10 | 119.2° | 120.0° |
| C10 | C11 | C12 | H11 | 3.5° | 0.0° |
| C10 | C11 | C16 | H15 | 3.9° | 0.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.7° | 0.5° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C11 | C10 | H9 | 53.7° | 30.0° |
| C12 | C11 | C10 | H10 | 173.2° | 150.0° |
| C11 | C12 | C13 | H12 | 179.2° | 180.0° |
| C12 | C11 | C16 | H15 | 179.3° | 179.7° |
| C16 | C11 | C12 | C13 | 1.0° | 0.3° |
| C11 | C16 | C15 | H15 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 0.2° | 0.5° |
| C16 | C11 | C10 | H9 | 130.9° | 149.7° |
| C16 | C11 | C10 | H10 | 11.4° | 29.7° |
| C16 | C11 | C12 | H11 | 179.0° | 179.7° |
| C11 | C16 | C15 | H14 | 179.8° | 179.7° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H13 | 179.7° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.3° |
| C16 | C15 | C14 | H14 | 180.0° | 179.8° |
| C16 | C15 | C14 | H13 | 179.9° | 179.8° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | H11 | 179.2° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H12 | 179.7° | 180.0° |
| C14 | C15 | C16 | H15 | 179.8° | 179.7° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H1 | C1 | C2 | H4 | 59.3° | 59.1° |
| H1 | C1 | C2 | H5 | 59.4° | 60.9° |
| H2 | C1 | C2 | H4 | 60.7° | 60.9° |
| H2 | C1 | C2 | H5 | 179.4° | 179.1° |
| H3 | C1 | C2 | H4 | 179.4° | 179.1° |
| H3 | C1 | C2 | H5 | 60.7° | 59.1° |
| H7 | N3 | C9 | H8 | 175.7° | 144.9° |
| H8 | C9 | C10 | H9 | 69.0° | 65.1° |
| H8 | C9 | C10 | H10 | 171.6° | 175.0° |
| H11 | C12 | C13 | H12 | 0.8° | 0.0° |
| H12 | C13 | C14 | H13 | 0.2° | 0.1° |
| H13 | C14 | C15 | H14 | 0.0° | 0.1° |
| H14 | C15 | C16 | H15 | 0.2° | 0.0° |
| H17 | C20 | H18 | H19 | 120.0° | 120.0° |
| H20 | C22 | C23 | H21 | 1.7° | 0.0° |
| H21 | C23 | C24 | H22 | 0.5° | 0.0° |
