I2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C16 | sing | 1.74Å | 1.80Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | N3 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| N3 | C20 | sing | 1.38Å | 1.36Å | |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | doub | 1.35Å | 1.38Å | |
| C19 | C11 | sing | 1.47Å | 1.40Å | |
| C20 | C8 | sing | 1.48Å | 1.36Å | |
| N2 | C11 | doub | 1.31Å | 1.36Å | |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.50Å | 1.51Å | |
| C22 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.41Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.40Å | |
| C10 | O3 | doub | 1.22Å | 1.25Å | |
| C9 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.62Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.61Å | |
| C5 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C16 | C15 | 119.5° | 120.1° |
| CL1 | C16 | C17 | 120.3° | 119.9° |
| C16 | C15 | C14 | 119.5° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C16 | C15 | H12 | 120.3° | 120.0° |
| C15 | C14 | C13 | 120.4° | 120.0° |
| C14 | C15 | H12 | 120.2° | 120.0° |
| C15 | C14 | H13 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.3° | 119.9° |
| C16 | C17 | H7 | 119.8° | 120.1° |
| C14 | C13 | C18 | 120.3° | 120.0° |
| C14 | C13 | C12 | 117.7° | 120.0° |
| C13 | C14 | H13 | 119.8° | 120.0° |
| C17 | C18 | C13 | 119.3° | 120.0° |
| C18 | C17 | H7 | 119.9° | 120.0° |
| C17 | C18 | H8 | 120.4° | 120.0° |
| N3 | C21 | C22 | 111.0° | 112.8° |
| C21 | N3 | C20 | 120.1° | 118.5° |
| C21 | N3 | H6 | 106.8° | 120.8° |
| N3 | C21 | H10 | 109.1° | 108.8° |
| N3 | C21 | H11 | 109.1° | 108.8° |
| C21 | C22 | C7 | 108.3° | 108.8° |
| C22 | C21 | H10 | 109.1° | 108.8° |
| C22 | C21 | H11 | 109.1° | 108.8° |
| C21 | C22 | H16 | 109.8° | 109.6° |
| C21 | C22 | H17 | 109.8° | 109.6° |
| N3 | C20 | C19 | 124.8° | 129.0° |
| N3 | C20 | C8 | 115.4° | 114.3° |
| C20 | N3 | H6 | 106.8° | 120.7° |
| C18 | C13 | C12 | 122.0° | 120.0° |
| C13 | C18 | H8 | 120.3° | 120.0° |
| C13 | C12 | N2 | 102.4° | 109.5° |
| C13 | C12 | H14 | 111.2° | 109.4° |
| C13 | C12 | H15 | 111.2° | 109.5° |
| C20 | C19 | C11 | 120.0° | 120.1° |
| C19 | C20 | C8 | 119.8° | 116.7° |
| C20 | C19 | H9 | 120.0° | 119.9° |
| C19 | C11 | N2 | 113.9° | 119.0° |
| C19 | C11 | C10 | 119.9° | 121.9° |
| C11 | C19 | H9 | 120.0° | 120.0° |
| C20 | C8 | C7 | 125.9° | 124.3° |
| C20 | C8 | C9 | 124.2° | 126.5° |
| C11 | N2 | C12 | 130.1° | 120.0° |
| N2 | C11 | C10 | 126.3° | 119.1° |
| N2 | C12 | H14 | 111.2° | 109.5° |
| N2 | C12 | H15 | 111.2° | 109.5° |
| C11 | C10 | C9 | 116.6° | 116.5° |
| C11 | C10 | O3 | 120.8° | 121.7° |
| C22 | C7 | C8 | 120.3° | 119.3° |
| C22 | C7 | C6 | 132.3° | 134.7° |
| C7 | C22 | H16 | 109.8° | 109.6° |
| C7 | C22 | H17 | 109.8° | 109.6° |
| C7 | C8 | C9 | 109.8° | 109.2° |
| C8 | C7 | C6 | 107.4° | 106.0° |
| C8 | C9 | C10 | 119.4° | 118.3° |
| C8 | C9 | N1 | 104.7° | 105.8° |
| C7 | C6 | N1 | 106.1° | 109.6° |
| C7 | C6 | H18 | 126.9° | 125.2° |
| C9 | C10 | O3 | 122.6° | 121.8° |
| C10 | C9 | N1 | 135.9° | 135.9° |
| C9 | N1 | C6 | 112.0° | 109.4° |
| C9 | N1 | S1 | 128.9° | 125.3° |
| C6 | N1 | S1 | 119.0° | 125.3° |
| N1 | C6 | H18 | 127.0° | 125.2° |
| C4 | C3 | C2 | 119.3° | 120.0° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C3 | C4 | H1 | 119.1° | 120.0° |
| C4 | C3 | H2 | 120.4° | 120.0° |
| C3 | C2 | C1 | 118.7° | 120.0° |
| C3 | C2 | C24 | 120.1° | 120.0° |
| C2 | C3 | H2 | 120.3° | 120.0° |
| C4 | C5 | S1 | 121.8° | 120.0° |
| C4 | C5 | C23 | 118.4° | 120.0° |
| C5 | C4 | H1 | 119.1° | 120.0° |
| N1 | S1 | C5 | 111.6° | 107.2° |
| N1 | S1 | O1 | 113.3° | 106.4° |
| N1 | S1 | O2 | 108.8° | 106.4° |
| C1 | C2 | C24 | 121.3° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | C24 | C23 | 120.3° | 120.0° |
| C2 | C24 | H20 | 119.8° | 120.0° |
| S1 | C5 | C23 | 119.8° | 120.0° |
| C5 | S1 | O1 | 107.3° | 106.4° |
| C5 | S1 | O2 | 108.1° | 106.4° |
| C5 | C23 | C24 | 120.1° | 120.0° |
| C5 | C23 | H19 | 119.9° | 120.0° |
| O1 | S1 | O2 | 107.6° | 123.1° |
| C24 | C23 | H19 | 120.0° | 120.0° |
| C23 | C24 | H20 | 119.9° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.4° | 108.7° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C16 | C15 | C17 | 180.0° | 179.7° |
| CL1 | C16 | C15 | C14 | 180.0° | 179.7° |
| CL1 | C16 | C17 | C18 | 180.0° | 180.0° |
| CL1 | C16 | C17 | H7 | 0.0° | 0.1° |
| CL1 | C16 | C15 | H12 | 0.0° | 0.3° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.6° |
| C15 | C16 | C17 | C18 | 0.0° | 0.2° |
| C15 | C16 | C17 | H7 | 180.0° | 179.7° |
| C16 | C15 | C14 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.5° |
| C15 | C14 | C13 | C18 | 0.2° | 0.8° |
| C15 | C14 | C13 | C12 | 179.6° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.1° | 0.0° |
| C16 | C17 | C18 | H8 | 179.9° | 180.0° |
| C17 | C16 | C15 | H12 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.2° | 0.6° |
| C14 | C13 | C18 | C12 | 179.5° | 179.1° |
| C14 | C13 | C12 | N2 | 31.9° | 90.0° |
| C14 | C13 | C18 | H8 | 179.8° | 179.5° |
| C13 | C14 | C15 | H12 | 179.9° | 179.4° |
| C14 | C13 | C12 | H14 | 150.7° | 30.0° |
| C14 | C13 | C12 | H15 | 87.0° | 150.0° |
| C17 | C18 | C13 | H8 | 180.0° | 180.0° |
| C17 | C18 | C13 | C12 | 179.6° | 179.7° |
| N3 | C21 | C22 | H10 | 120.2° | 120.9° |
| N3 | C21 | C22 | H11 | 120.2° | 120.8° |
| C21 | N3 | C20 | H6 | 121.5° | 179.8° |
| C21 | N3 | C20 | C19 | 153.6° | 153.6° |
| C21 | N3 | C20 | C8 | 26.8° | 26.3° |
| N3 | C21 | C22 | C7 | 44.1° | 49.6° |
| N3 | C21 | H10 | H11 | 119.3° | 118.4° |
| N3 | C21 | C22 | H16 | 164.0° | 70.2° |
| N3 | C21 | C22 | H17 | 75.7° | 169.4° |
| C22 | C21 | N3 | C20 | 50.4° | 53.6° |
| C21 | C22 | C7 | H16 | 119.8° | 119.8° |
| C21 | C22 | C7 | H17 | 119.8° | 119.8° |
| C21 | C22 | C7 | C8 | 22.5° | 24.9° |
| C21 | C22 | C7 | C6 | 157.6° | 154.6° |
| C22 | C21 | N3 | H6 | 71.1° | 126.1° |
| C22 | C21 | H10 | H11 | 119.3° | 118.4° |
| C21 | C22 | H16 | H17 | 120.5° | 120.3° |
| N3 | C20 | C19 | C8 | 179.6° | 179.9° |
| N3 | C20 | C19 | C11 | 179.8° | 178.8° |
| N3 | C20 | C8 | C7 | 0.0° | 0.9° |
| N3 | C20 | C8 | C9 | 179.7° | 179.6° |
| N3 | C20 | C19 | H9 | 0.2° | 0.3° |
| C20 | N3 | C21 | H10 | 69.9° | 174.5° |
| C20 | N3 | C21 | H11 | 170.6° | 67.2° |
| C18 | C13 | C12 | N2 | 147.6° | 89.1° |
| C13 | C18 | C17 | H7 | 179.9° | 179.9° |
| C18 | C13 | C14 | H13 | 179.8° | 179.7° |
| C18 | C13 | C12 | H14 | 28.7° | 150.9° |
| C18 | C13 | C12 | H15 | 93.5° | 30.8° |
| C13 | C12 | N2 | C11 | 152.9° | 175.0° |
| C13 | C12 | N2 | H14 | 118.8° | 120.0° |
| C13 | C12 | N2 | H15 | 118.9° | 120.0° |
| C12 | C13 | C18 | H8 | 0.4° | 0.3° |
| C12 | C13 | C14 | H13 | 0.4° | 0.6° |
| C13 | C12 | H14 | H15 | 123.3° | 120.0° |
| C20 | C19 | C11 | H9 | 180.0° | 179.1° |
| C20 | C19 | C11 | N2 | 179.8° | 179.6° |
| C20 | C19 | C11 | C10 | 0.1° | 1.4° |
| C19 | C20 | C8 | C7 | 179.6° | 179.2° |
| C19 | C20 | C8 | C9 | 0.1° | 0.3° |
| C19 | C20 | N3 | H6 | 84.9° | 26.6° |
| C11 | C19 | C20 | C8 | 0.2° | 1.1° |
| C19 | C11 | N2 | C10 | 179.9° | 179.0° |
| C19 | C11 | N2 | C12 | 179.6° | 173.1° |
| C19 | C11 | C10 | C9 | 0.1° | 0.9° |
| C19 | C11 | C10 | O3 | 179.7° | 179.0° |
| C20 | C8 | C7 | C22 | 0.3° | 0.0° |
| C20 | C8 | C7 | C9 | 179.7° | 179.6° |
| C20 | C8 | C7 | C6 | 179.6° | 179.6° |
| C20 | C8 | C9 | C10 | 0.2° | 0.2° |
| C20 | C8 | C9 | N1 | 179.5° | 179.3° |
| C8 | C20 | N3 | H6 | 94.7° | 153.5° |
| C8 | C20 | C19 | H9 | 179.8° | 179.8° |
| N2 | C11 | C10 | C9 | 179.9° | 179.8° |
| N2 | C11 | C10 | O3 | 0.4° | 0.1° |
| N2 | C11 | C19 | H9 | 0.2° | 0.5° |
| C11 | N2 | C12 | H14 | 88.3° | 55.1° |
| C11 | N2 | C12 | H15 | 34.0° | 65.0° |
| C12 | N2 | C11 | C10 | 0.3° | 5.8° |
| N2 | C12 | H14 | H15 | 123.3° | 120.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.1° |
| C11 | C10 | C9 | O3 | 179.5° | 179.9° |
| C11 | C10 | C9 | N1 | 179.4° | 178.6° |
| C10 | C11 | C19 | H9 | 179.9° | 179.4° |
| C22 | C7 | C8 | C6 | 179.9° | 179.6° |
| C22 | C7 | C8 | C9 | 179.9° | 179.5° |
| C22 | C7 | C6 | N1 | 179.2° | 179.7° |
| C7 | C22 | C21 | H10 | 76.1° | 170.4° |
| C7 | C22 | C21 | H11 | 164.4° | 71.2° |
| C7 | C22 | H16 | H17 | 120.6° | 120.4° |
| C22 | C7 | C6 | H18 | 0.8° | 0.3° |
| C7 | C8 | C9 | C10 | 179.9° | 179.8° |
| C7 | C8 | C9 | N1 | 0.7° | 1.2° |
| C8 | C7 | C6 | N1 | 0.9° | 0.2° |
| C8 | C7 | C22 | H16 | 142.4° | 94.9° |
| C8 | C7 | C22 | H17 | 97.3° | 144.7° |
| C8 | C7 | C6 | H18 | 179.1° | 179.8° |
| C9 | C8 | C7 | C6 | 0.1° | 0.9° |
| C8 | C9 | C10 | N1 | 179.1° | 178.7° |
| C8 | C9 | C10 | O3 | 179.8° | 179.8° |
| C8 | C9 | N1 | C6 | 1.3° | 1.1° |
| C8 | C9 | N1 | S1 | 179.8° | 179.9° |
| C7 | C6 | N1 | C9 | 1.5° | 0.6° |
| C7 | C6 | N1 | H18 | 180.0° | 180.0° |
| C7 | C6 | N1 | S1 | 179.9° | 179.6° |
| C6 | C7 | C22 | H16 | 37.8° | 85.7° |
| C6 | C7 | C22 | H17 | 82.6° | 34.8° |
| C10 | C9 | N1 | C6 | 179.4° | 179.9° |
| C10 | C9 | N1 | S1 | 1.0° | 1.1° |
| O3 | C10 | C9 | N1 | 1.1° | 1.5° |
| C9 | N1 | C6 | S1 | 178.6° | 179.0° |
| C9 | N1 | S1 | C5 | 136.8° | 68.4° |
| C9 | N1 | S1 | O1 | 15.5° | 178.0° |
| C9 | N1 | S1 | O2 | 104.1° | 45.1° |
| C9 | N1 | C6 | H18 | 178.6° | 179.4° |
| C6 | N1 | S1 | C5 | 44.8° | 112.8° |
| C6 | N1 | S1 | O1 | 166.1° | 0.8° |
| C6 | N1 | S1 | O2 | 74.3° | 133.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C24 | 0.3° | 0.6° |
| C3 | C4 | C5 | S1 | 179.7° | 179.7° |
| C3 | C4 | C5 | C23 | 1.1° | 0.3° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | C24 | 179.8° | 179.1° |
| C3 | C2 | C24 | C23 | 0.4° | 0.8° |
| C2 | C3 | C4 | H1 | 179.4° | 179.7° |
| C3 | C2 | C1 | H3 | 89.9° | 89.2° |
| C3 | C2 | C1 | H4 | 150.1° | 30.9° |
| C3 | C2 | C1 | H5 | 30.1° | 150.8° |
| C3 | C2 | C24 | H20 | 179.7° | 180.0° |
| C4 | C5 | S1 | N1 | 14.5° | 97.4° |
| C4 | C5 | S1 | C23 | 179.1° | 180.0° |
| C4 | C5 | S1 | O1 | 110.1° | 149.1° |
| C4 | C5 | S1 | O2 | 134.1° | 16.2° |
| C4 | C5 | C23 | C24 | 1.2° | 0.1° |
| C5 | C4 | C3 | H2 | 179.3° | 180.0° |
| C4 | C5 | C23 | H19 | 178.8° | 179.9° |
| N1 | S1 | C5 | O1 | 124.7° | 113.5° |
| N1 | S1 | C5 | O2 | 119.5° | 113.5° |
| N1 | S1 | C5 | C23 | 166.3° | 82.6° |
| N1 | S1 | O1 | O2 | 120.3° | 122.9° |
| S1 | N1 | C6 | H18 | 0.1° | 0.5° |
| C1 | C2 | C24 | C23 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 0.0° | 0.3° |
| C2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C24 | H20 | 0.1° | 0.9° |
| C2 | C24 | C23 | C5 | 0.8° | 0.5° |
| C2 | C24 | C23 | H20 | 180.0° | 179.1° |
| C24 | C2 | C3 | H2 | 179.7° | 179.4° |
| C24 | C2 | C1 | H3 | 89.9° | 90.0° |
| C24 | C2 | C1 | H4 | 30.1° | 150.0° |
| C24 | C2 | C1 | H5 | 150.1° | 30.0° |
| C2 | C24 | C23 | H19 | 179.2° | 179.5° |
| C5 | S1 | O1 | O2 | 116.1° | 123.0° |
| S1 | C5 | C23 | C24 | 179.6° | 180.0° |
| S1 | C5 | C4 | H1 | 0.2° | 0.0° |
| S1 | C5 | C23 | H19 | 0.4° | 0.0° |
| C23 | C5 | S1 | O1 | 69.0° | 31.0° |
| C23 | C5 | S1 | O2 | 46.8° | 163.9° |
| C5 | C23 | C24 | H19 | 180.0° | 180.0° |
| C23 | C5 | C4 | H1 | 178.9° | 180.0° |
| C5 | C23 | C24 | H20 | 179.2° | 179.6° |
| H1 | C4 | C3 | H2 | 0.6° | 0.3° |
| H3 | C1 | H4 | H5 | 120.0° | 119.9° |
| H6 | N3 | C21 | H10 | 168.6° | 5.3° |
| H6 | N3 | C21 | H11 | 49.1° | 113.1° |
| H7 | C17 | C18 | H8 | 0.1° | 0.1° |
| H10 | C21 | C22 | H16 | 43.7° | 50.6° |
| H10 | C21 | C22 | H17 | 164.1° | 69.8° |
| H11 | C21 | C22 | H16 | 75.8° | 169.0° |
| H11 | C21 | C22 | H17 | 44.5° | 48.6° |
| H12 | C15 | C14 | H13 | 0.1° | 0.1° |
| H19 | C23 | C24 | H20 | 0.8° | 0.3° |
