Y5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| S1 | C2 | sing | 1.71Å | 1.77Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.75Å | Aromatic |
| C2 | N1 | doub | 1.29Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.46Å | |
| C3 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | N2 | sing | 1.26Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | O1 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C7 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.36Å | |
| C21 | C20 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | F2 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.36Å | |
| C18 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | O3 | doub | 1.21Å | 1.21Å | |
| C17 | O4 | sing | 1.34Å | 1.25Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | S1 | 129.2° | 125.6° |
| C1 | C2 | N1 | 121.1° | 125.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | S1 | C3 | 90.1° | 89.4° |
| S1 | C2 | N1 | 109.7° | 108.9° |
| S1 | C3 | C4 | 125.3° | 126.2° |
| S1 | C3 | N2 | 112.1° | 107.6° |
| C2 | N1 | N2 | 114.6° | 117.9° |
| C6 | C5 | C4 | 121.1° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C5 | C6 | H5 | 120.1° | 120.0° |
| C6 | C5 | H4 | 119.5° | 120.0° |
| C5 | C4 | C3 | 118.7° | 120.1° |
| C5 | C4 | C21 | 119.0° | 119.8° |
| C4 | C5 | H4 | 119.5° | 120.0° |
| C4 | C3 | N2 | 122.5° | 126.2° |
| C3 | C4 | C21 | 122.3° | 120.0° |
| C3 | N2 | N1 | 113.4° | 116.2° |
| C6 | C7 | C20 | 117.3° | 120.2° |
| C6 | C7 | O1 | 124.3° | 120.0° |
| C7 | C6 | H5 | 120.0° | 119.9° |
| C4 | C21 | C20 | 119.3° | 119.9° |
| C4 | C21 | H19 | 120.3° | 120.1° |
| O1 | C8 | C9 | 104.9° | 109.5° |
| C8 | O1 | C7 | 122.6° | 116.9° |
| O1 | C8 | H6 | 110.6° | 109.5° |
| O1 | C8 | H7 | 110.6° | 109.5° |
| C8 | C9 | C10 | 114.0° | 109.5° |
| C8 | C9 | H8 | 108.4° | 109.5° |
| C8 | C9 | H9 | 108.4° | 109.5° |
| C9 | C8 | H6 | 110.6° | 109.4° |
| C9 | C8 | H7 | 110.6° | 109.5° |
| C20 | C7 | O1 | 118.2° | 119.8° |
| C7 | C20 | C21 | 123.1° | 120.0° |
| C7 | C20 | F2 | 118.4° | 120.0° |
| C21 | C20 | F2 | 118.3° | 120.0° |
| C20 | C21 | H19 | 120.3° | 120.1° |
| C9 | C10 | O2 | 108.1° | 109.5° |
| C10 | C9 | H8 | 108.3° | 109.5° |
| C10 | C9 | H9 | 108.3° | 109.4° |
| C9 | C10 | H10 | 109.8° | 109.5° |
| C9 | C10 | H11 | 109.8° | 109.4° |
| C10 | O2 | C11 | 119.3° | 117.0° |
| O2 | C10 | H10 | 109.8° | 109.5° |
| O2 | C10 | H11 | 109.8° | 109.5° |
| O2 | C11 | C19 | 118.0° | 120.0° |
| O2 | C11 | C12 | 120.1° | 120.1° |
| C19 | C11 | C12 | 121.6° | 119.9° |
| C11 | C19 | C18 | 117.9° | 119.9° |
| C11 | C19 | H18 | 121.1° | 120.1° |
| C11 | C12 | C13 | 117.7° | 120.0° |
| C11 | C12 | H12 | 121.2° | 120.0° |
| C19 | C18 | F1 | 120.0° | 120.0° |
| C19 | C18 | C14 | 122.5° | 120.0° |
| C18 | C19 | H18 | 121.0° | 120.0° |
| C12 | C13 | C14 | 121.8° | 120.1° |
| C13 | C12 | H12 | 121.1° | 120.0° |
| C12 | C13 | H13 | 119.1° | 119.9° |
| F1 | C18 | C14 | 117.4° | 120.0° |
| C18 | C14 | C13 | 118.4° | 120.1° |
| C18 | C14 | C15 | 122.9° | 120.0° |
| C13 | C14 | C15 | 118.8° | 119.9° |
| C14 | C13 | H13 | 119.1° | 120.0° |
| C14 | C15 | C16 | 113.2° | 109.5° |
| C14 | C15 | H14 | 108.5° | 109.5° |
| C14 | C15 | H15 | 108.5° | 109.5° |
| C15 | C16 | C17 | 110.6° | 109.4° |
| C15 | C16 | H16 | 109.2° | 109.4° |
| C15 | C16 | H17 | 109.2° | 109.5° |
| C16 | C15 | H14 | 108.5° | 109.5° |
| C16 | C15 | H15 | 108.5° | 109.5° |
| C16 | C17 | O3 | 116.1° | 120.0° |
| C16 | C17 | O4 | 120.9° | 120.0° |
| C17 | C16 | H16 | 109.2° | 109.5° |
| C17 | C16 | H17 | 109.2° | 109.5° |
| O3 | C17 | O4 | 122.9° | 120.0° |
| C17 | O4 | H20 | 109.5° | 117.0° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | S1 | N1 | 179.9° | 179.8° |
| C1 | C2 | S1 | C3 | 180.0° | 179.9° |
| C1 | C2 | N1 | N2 | 179.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | S1 | C3 | C4 | 179.7° | 179.9° |
| C2 | S1 | C3 | N2 | 0.2° | 0.3° |
| S1 | C2 | N1 | N2 | 0.1° | 0.2° |
| S1 | C2 | C1 | H1 | 0.0° | 90.3° |
| S1 | C2 | C1 | H2 | 120.0° | 29.7° |
| S1 | C2 | C1 | H3 | 120.0° | 149.8° |
| C3 | S1 | C2 | N1 | 0.1° | 0.3° |
| S1 | C3 | C4 | C5 | 27.8° | 0.3° |
| S1 | C3 | C4 | N2 | 179.8° | 179.8° |
| S1 | C3 | N2 | N1 | 0.2° | 0.2° |
| S1 | C3 | C4 | C21 | 153.8° | 179.7° |
| C2 | N1 | N2 | C3 | 0.2° | 0.0° |
| N1 | C2 | C1 | H1 | 179.9° | 90.0° |
| N1 | C2 | C1 | H2 | 59.9° | 150.0° |
| N1 | C2 | C1 | H3 | 60.1° | 30.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 174.8° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.4° |
| C6 | C5 | C4 | C21 | 3.7° | 0.0° |
| C5 | C6 | C7 | C20 | 0.9° | 0.5° |
| C5 | C6 | C7 | O1 | 174.0° | 180.0° |
| C5 | C4 | C3 | C21 | 178.4° | 180.0° |
| C5 | C4 | C3 | N2 | 152.0° | 179.9° |
| C4 | C5 | C6 | C7 | 4.8° | 0.3° |
| C5 | C4 | C21 | C20 | 1.2° | 0.0° |
| C5 | C4 | C21 | H19 | 178.8° | 179.8° |
| C4 | C5 | C6 | H5 | 175.2° | 179.7° |
| C4 | C3 | N2 | N1 | 179.6° | 180.0° |
| C3 | C4 | C21 | C20 | 179.7° | 180.0° |
| C3 | C4 | C21 | H19 | 0.3° | 0.2° |
| C3 | C4 | C5 | H4 | 5.2° | 0.3° |
| N2 | C3 | C4 | C21 | 26.4° | 0.1° |
| C6 | C7 | O1 | C8 | 1.2° | 0.0° |
| C6 | C7 | C20 | O1 | 175.2° | 179.5° |
| C6 | C7 | C20 | C21 | 4.2° | 0.5° |
| C6 | C7 | C20 | F2 | 179.4° | 179.5° |
| C7 | C6 | C5 | H4 | 175.2° | 180.0° |
| C4 | C21 | C20 | C7 | 5.3° | 0.2° |
| C4 | C21 | C20 | H19 | 180.0° | 179.8° |
| C4 | C21 | C20 | F2 | 179.5° | 179.8° |
| C21 | C4 | C5 | H4 | 176.3° | 179.7° |
| O1 | C8 | C9 | H6 | 119.3° | 120.0° |
| O1 | C8 | C9 | H7 | 119.3° | 120.0° |
| C8 | O1 | C7 | C20 | 176.0° | 179.5° |
| O1 | C8 | C9 | C10 | 50.8° | 180.0° |
| O1 | C8 | C9 | H8 | 69.9° | 60.0° |
| O1 | C8 | C9 | H9 | 171.4° | 60.0° |
| O1 | C8 | H6 | H7 | 122.1° | 120.0° |
| C9 | C8 | O1 | C7 | 177.5° | 180.0° |
| C8 | C9 | C10 | H8 | 120.7° | 120.0° |
| C8 | C9 | C10 | H9 | 120.7° | 120.0° |
| C8 | C9 | C10 | O2 | 89.4° | 180.0° |
| C8 | C9 | H8 | H9 | 118.0° | 120.0° |
| C9 | C8 | H6 | H7 | 122.1° | 120.0° |
| C8 | C9 | C10 | H10 | 30.4° | 60.0° |
| C8 | C9 | C10 | H11 | 150.8° | 60.0° |
| C7 | C20 | C21 | F2 | 175.2° | 180.0° |
| C7 | C20 | C21 | H19 | 174.7° | 180.0° |
| C20 | C7 | C6 | H5 | 179.1° | 180.0° |
| O1 | C7 | C20 | C21 | 179.4° | 180.0° |
| O1 | C7 | C20 | F2 | 5.5° | 0.0° |
| O1 | C7 | C6 | H5 | 6.0° | 0.5° |
| C7 | O1 | C8 | H6 | 63.2° | 60.0° |
| C7 | O1 | C8 | H7 | 58.3° | 60.0° |
| F2 | C20 | C21 | H19 | 0.5° | 0.0° |
| C9 | C10 | O2 | H10 | 119.8° | 120.0° |
| C9 | C10 | O2 | H11 | 119.8° | 119.9° |
| C9 | C10 | O2 | C11 | 178.4° | 180.0° |
| C10 | C9 | H8 | H9 | 117.9° | 120.0° |
| C10 | C9 | C8 | H6 | 170.1° | 60.0° |
| C10 | C9 | C8 | H7 | 68.5° | 60.0° |
| C9 | C10 | H10 | H11 | 120.6° | 120.0° |
| C10 | O2 | C11 | C19 | 158.2° | 180.0° |
| C10 | O2 | C11 | C12 | 15.2° | 0.0° |
| O2 | C10 | C9 | H8 | 149.9° | 60.0° |
| O2 | C10 | C9 | H9 | 31.3° | 60.0° |
| O2 | C10 | H10 | H11 | 120.6° | 120.0° |
| O2 | C11 | C19 | C12 | 173.3° | 180.0° |
| O2 | C11 | C19 | C18 | 175.8° | 180.0° |
| O2 | C11 | C12 | C13 | 177.5° | 179.7° |
| O2 | C11 | C12 | H12 | 2.6° | 0.0° |
| C11 | O2 | C10 | H10 | 58.6° | 60.0° |
| C11 | O2 | C10 | H11 | 61.8° | 60.0° |
| O2 | C11 | C19 | H18 | 4.2° | 0.0° |
| C11 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C11 | C12 | C13 | 4.3° | 0.3° |
| C11 | C19 | C18 | F1 | 175.9° | 180.0° |
| C11 | C19 | C18 | C14 | 0.8° | 0.3° |
| C19 | C11 | C12 | H12 | 175.7° | 180.0° |
| C12 | C11 | C19 | C18 | 2.5° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 4.5° | 0.3° |
| C11 | C12 | C13 | H13 | 175.5° | 179.7° |
| C12 | C11 | C19 | H18 | 177.5° | 180.0° |
| C19 | C18 | F1 | C14 | 175.4° | 179.8° |
| C19 | C18 | C14 | C13 | 1.0° | 0.3° |
| C19 | C18 | C14 | C15 | 179.3° | 179.8° |
| C12 | C13 | C14 | C18 | 2.9° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 177.3° | 179.9° |
| F1 | C18 | C14 | C13 | 176.2° | 180.0° |
| F1 | C18 | C14 | C15 | 4.0° | 0.0° |
| F1 | C18 | C19 | H18 | 4.1° | 0.0° |
| C18 | C14 | C13 | C15 | 179.8° | 180.0° |
| C18 | C14 | C15 | C16 | 102.0° | 85.0° |
| C18 | C14 | C15 | H14 | 137.4° | 35.0° |
| C18 | C14 | C15 | H15 | 18.5° | 155.0° |
| C18 | C14 | C13 | H13 | 177.1° | 180.0° |
| C14 | C18 | C19 | H18 | 179.2° | 179.7° |
| C13 | C14 | C15 | C16 | 78.2° | 95.0° |
| C13 | C14 | C15 | H14 | 42.3° | 145.0° |
| C13 | C14 | C15 | H15 | 161.2° | 25.0° |
| C14 | C13 | C12 | H12 | 175.5° | 180.0° |
| C14 | C15 | C16 | H14 | 120.5° | 120.0° |
| C14 | C15 | C16 | H15 | 120.6° | 120.0° |
| C14 | C15 | C16 | C17 | 167.3° | 180.0° |
| C14 | C15 | C16 | H16 | 72.6° | 60.0° |
| C14 | C15 | C16 | H17 | 47.1° | 60.0° |
| C14 | C15 | H14 | H15 | 118.3° | 120.0° |
| C15 | C14 | C13 | H13 | 2.7° | 0.1° |
| C15 | C16 | C17 | H16 | 120.2° | 119.9° |
| C15 | C16 | C17 | H17 | 120.2° | 120.0° |
| C15 | C16 | C17 | O3 | 73.5° | 0.0° |
| C15 | C16 | C17 | O4 | 103.0° | 180.0° |
| C15 | C16 | H16 | H17 | 119.4° | 120.0° |
| C16 | C15 | H14 | H15 | 118.3° | 120.0° |
| C16 | C17 | O3 | O4 | 176.4° | 179.9° |
| C17 | C16 | H16 | H17 | 119.5° | 120.0° |
| C17 | C16 | C15 | H14 | 46.7° | 60.0° |
| C17 | C16 | C15 | H15 | 72.2° | 60.0° |
| C16 | C17 | O4 | H20 | 176.3° | 180.0° |
| O3 | C17 | C16 | H16 | 166.3° | 119.9° |
| O3 | C17 | C16 | H17 | 46.6° | 120.0° |
| O3 | C17 | O4 | H20 | 0.0° | 0.0° |
| O4 | C17 | C16 | H16 | 17.2° | 60.0° |
| O4 | C17 | C16 | H17 | 136.8° | 60.0° |
| H16 | C16 | C15 | H14 | 166.9° | 60.0° |
| H16 | C16 | C15 | H15 | 48.0° | 180.0° |
| H17 | C16 | C15 | H14 | 73.5° | 180.0° |
| H17 | C16 | C15 | H15 | 167.6° | 60.0° |
| H5 | C6 | C5 | H4 | 4.8° | 0.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H8 | C9 | C8 | H6 | 49.4° | 60.0° |
| H8 | C9 | C8 | H7 | 170.9° | 180.0° |
| H8 | C9 | C10 | H10 | 90.3° | 180.0° |
| H8 | C9 | C10 | H11 | 30.1° | 60.0° |
| H9 | C9 | C8 | H6 | 69.3° | 180.0° |
| H9 | C9 | C8 | H7 | 52.2° | 60.0° |
| H9 | C9 | C10 | H10 | 151.0° | 60.0° |
| H9 | C9 | C10 | H11 | 88.5° | 180.0° |
| H12 | C12 | C13 | H13 | 4.5° | 0.0° |
