SC4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.38Å | |
| C4 | CL1 | sing | 1.74Å | 1.77Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| CL2 | C16 | sing | 1.74Å | 1.76Å | |
| CL3 | C20 | sing | 1.74Å | 1.76Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O3 | sing | 1.36Å | 1.39Å | |
| O1 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.49Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| O3 | C21 | sing | 1.43Å | 1.44Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| C14 | O2 | sing | 1.43Å | 1.43Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| O2 | C15 | sing | 1.36Å | 1.38Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.45Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.0° |
| C2 | C1 | H1 | 118.9° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C1 | C2 | H2 | 118.1° | 120.0° |
| C6 | C1 | H1 | 120.4° | 120.0° |
| C1 | C6 | C5 | 119.5° | 120.0° |
| C1 | C6 | O3 | 124.4° | 120.0° |
| C3 | C2 | H2 | 121.1° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | O1 | 118.1° | 120.0° |
| C4 | C3 | O1 | 121.9° | 120.1° |
| C3 | C4 | CL1 | 121.5° | 120.0° |
| C3 | C4 | C5 | 118.6° | 120.0° |
| C3 | O1 | C7 | 117.5° | 106.8° |
| CL1 | C4 | C5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H5 | 118.5° | 120.1° |
| CL2 | C16 | C17 | 118.9° | 120.0° |
| CL2 | C16 | C15 | 121.5° | 120.0° |
| CL3 | C20 | C19 | 119.2° | 120.0° |
| CL3 | C20 | C15 | 121.4° | 120.0° |
| C6 | C5 | H5 | 121.1° | 120.0° |
| C5 | C6 | O3 | 116.1° | 120.0° |
| C6 | O3 | C21 | 123.5° | 106.8° |
| O1 | C7 | C8 | 108.6° | 109.5° |
| O1 | C7 | H71 | 112.6° | 109.5° |
| O1 | C7 | H72 | 112.6° | 109.5° |
| C8 | C7 | H71 | 112.5° | 109.4° |
| C8 | C7 | H72 | 112.5° | 109.4° |
| C7 | C8 | C13 | 119.1° | 120.0° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| H71 | C7 | H72 | 97.9° | 109.4° |
| C11 | C10 | C9 | 119.8° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | C14 | 120.3° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C10 | C9 | C8 | 119.8° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C12 | C11 | C14 | 119.5° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C11 | C14 | O2 | 108.4° | 109.5° |
| C11 | C14 | H141 | 112.6° | 109.5° |
| C11 | C14 | H142 | 112.6° | 109.5° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | C8 | 120.1° | 120.0° |
| C12 | C13 | H13 | 119.3° | 120.0° |
| C8 | C13 | H13 | 120.6° | 120.0° |
| C13 | C8 | C9 | 120.0° | 119.9° |
| C8 | C9 | H9 | 120.0° | 119.9° |
| O3 | C21 | H211 | 123.5° | 109.5° |
| O3 | C21 | H212 | 107.2° | 109.4° |
| O3 | C21 | H213 | 107.2° | 109.5° |
| H211 | C21 | H212 | 107.2° | 109.5° |
| H211 | C21 | H213 | 107.3° | 109.5° |
| H212 | C21 | H213 | 102.5° | 109.5° |
| O2 | C14 | H141 | 112.6° | 109.5° |
| O2 | C14 | H142 | 112.6° | 109.5° |
| C14 | O2 | C15 | 117.8° | 106.8° |
| H141 | C14 | H142 | 97.9° | 109.4° |
| O2 | C15 | C16 | 120.2° | 120.1° |
| O2 | C15 | C20 | 119.9° | 120.0° |
| C17 | C16 | C15 | 119.6° | 119.9° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C16 | C17 | H17 | 119.2° | 120.0° |
| C16 | C15 | C20 | 119.9° | 119.9° |
| C18 | C17 | H17 | 120.5° | 119.9° |
| C17 | C18 | C19 | 120.5° | 120.1° |
| C17 | C18 | H18 | 119.6° | 119.9° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.1° |
| C18 | C19 | H19 | 120.3° | 119.9° |
| C20 | C19 | H19 | 119.3° | 120.0° |
| C19 | C20 | C15 | 119.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | O1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | O3 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | O3 | 179.4° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C1 | C6 | O3 | C21 | 17.4° | 179.9° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | O3 | 0.7° | 0.0° |
| C2 | C3 | C4 | O1 | 179.9° | 180.0° |
| C2 | C3 | C4 | CL1 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C2 | C3 | O1 | C7 | 19.6° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | O1 | 0.0° | 0.0° |
| C3 | C4 | CL1 | C5 | 179.3° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.5° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | O1 | C7 | 160.4° | 180.0° |
| O1 | C3 | C4 | CL1 | 0.8° | 0.0° |
| O1 | C3 | C4 | C5 | 179.8° | 179.8° |
| C3 | O1 | C7 | C8 | 156.4° | 180.0° |
| C3 | O1 | C7 | H71 | 78.4° | 60.0° |
| C3 | O1 | C7 | H72 | 31.1° | 60.0° |
| CL1 | C4 | C5 | C6 | 179.1° | 179.7° |
| CL1 | C4 | C5 | H5 | 0.9° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | O3 | 179.5° | 179.8° |
| CL2 | C16 | C15 | O2 | 1.7° | 0.0° |
| CL2 | C16 | C17 | C15 | 178.8° | 180.0° |
| CL2 | C16 | C17 | C18 | 178.5° | 180.0° |
| CL2 | C16 | C17 | H17 | 1.5° | 0.1° |
| CL2 | C16 | C15 | C20 | 178.1° | 179.7° |
| CL3 | C20 | C15 | O2 | 1.9° | 0.3° |
| CL3 | C20 | C15 | C16 | 178.0° | 180.0° |
| CL3 | C20 | C19 | C18 | 178.3° | 179.9° |
| CL3 | C20 | C19 | C15 | 178.7° | 179.5° |
| CL3 | C20 | C19 | H19 | 1.7° | 0.3° |
| C5 | C6 | O3 | C21 | 163.2° | 0.3° |
| H5 | C5 | C6 | O3 | 0.5° | 0.3° |
| C6 | O3 | C21 | H211 | 180.0° | 180.0° |
| C6 | O3 | C21 | H212 | 54.8° | 60.0° |
| C6 | O3 | C21 | H213 | 54.7° | 60.0° |
| O1 | C7 | C8 | H71 | 125.3° | 120.0° |
| O1 | C7 | C8 | H72 | 125.3° | 120.0° |
| O1 | C7 | H71 | H72 | 118.5° | 120.0° |
| O1 | C7 | C8 | C13 | 23.8° | 90.0° |
| O1 | C7 | C8 | C9 | 156.1° | 90.2° |
| C8 | C7 | H71 | H72 | 118.4° | 119.9° |
| C7 | C8 | C9 | C10 | 179.8° | 179.8° |
| C7 | C8 | C13 | C12 | 179.8° | 180.0° |
| C7 | C8 | C13 | C9 | 179.9° | 179.8° |
| C7 | C8 | C13 | H13 | 0.2° | 0.0° |
| C7 | C8 | C9 | H9 | 0.2° | 0.1° |
| H71 | C7 | C8 | C13 | 149.0° | 30.1° |
| H71 | C7 | C8 | C9 | 30.8° | 149.7° |
| H72 | C7 | C8 | C13 | 101.5° | 150.0° |
| H72 | C7 | C8 | C9 | 78.6° | 29.8° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C11 | C12 | C14 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.4° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C14 | O2 | 140.2° | 90.0° |
| C10 | C11 | C14 | H141 | 94.5° | 30.0° |
| C10 | C11 | C14 | H142 | 15.0° | 150.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | C14 | 179.9° | 179.9° |
| C10 | C9 | C8 | C13 | 0.1° | 0.4° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | C14 | 0.2° | 0.1° |
| H10 | C10 | C9 | C8 | 180.0° | 179.8° |
| H10 | C10 | C9 | H9 | 0.0° | 0.1° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C14 | O2 | 39.8° | 90.0° |
| C12 | C11 | C14 | H141 | 85.4° | 150.0° |
| C12 | C11 | C14 | H142 | 165.1° | 30.0° |
| C14 | C11 | C12 | C13 | 179.8° | 179.9° |
| C14 | C11 | C12 | H12 | 0.2° | 0.0° |
| C11 | C14 | O2 | H141 | 125.3° | 120.0° |
| C11 | C14 | O2 | H142 | 125.2° | 120.0° |
| C11 | C14 | H141 | H142 | 118.5° | 120.0° |
| C11 | C14 | O2 | C15 | 164.0° | 180.0° |
| C12 | C13 | C8 | H13 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.1° | 0.2° |
| H12 | C12 | C13 | C8 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
| C13 | C8 | C9 | H9 | 179.9° | 179.9° |
| H13 | C13 | C8 | C9 | 179.9° | 179.8° |
| O3 | C21 | H211 | H212 | 125.2° | 119.9° |
| O3 | C21 | H211 | H213 | 125.3° | 120.1° |
| O3 | C21 | H212 | H213 | 112.7° | 120.0° |
| H211 | C21 | H212 | H213 | 112.8° | 120.0° |
| O2 | C14 | H141 | H142 | 118.5° | 120.0° |
| C14 | O2 | C15 | C16 | 71.5° | 90.0° |
| C14 | O2 | C15 | C20 | 108.6° | 90.3° |
| H141 | C14 | O2 | C15 | 38.8° | 60.0° |
| H142 | C14 | O2 | C15 | 70.7° | 60.0° |
| O2 | C15 | C16 | C17 | 179.5° | 180.0° |
| O2 | C15 | C16 | C20 | 179.9° | 179.7° |
| O2 | C15 | C20 | C19 | 179.5° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.6° | 0.3° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C16 | C15 | C20 | C19 | 0.7° | 0.6° |
| C17 | C18 | C19 | H18 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | C15 | 0.4° | 0.6° |
| H18 | C18 | C19 | C20 | 179.9° | 179.7° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| H19 | C19 | C20 | C15 | 179.7° | 179.7° |
