SCB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22A | sing | 1.09Å | 1.10Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| N1 | C4 | sing | 1.32Å | 1.34Å | |
| N1 | C18 | sing | 1.38Å | 1.34Å | |
| C4 | O2 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.47Å | 1.39Å | |
| C5 | C6 | doub | 1.36Å | 1.40Å | |
| C5 | S1 | sing | 1.79Å | 1.70Å | |
| C6 | C7 | sing | 1.41Å | 1.40Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.33Å | Aromatic |
| C7 | O3 | sing | 1.35Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.37Å | 1.33Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | O3 | sing | 1.35Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | CL1 | sing | 1.74Å | 1.73Å | |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.53Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | O4 | doub | 1.21Å | 1.24Å | |
| C17 | O5 | sing | 1.35Å | 1.24Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| S1 | C18 | sing | 1.79Å | 1.68Å | |
| C18 | N2 | doub | 1.31Å | 1.33Å | |
| N2 | C19 | sing | 1.37Å | 1.33Å | |
| C19 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H12A | 109.4° | 109.5° |
| O1 | C1 | H13A | 109.5° | 109.4° |
| C1 | O1 | C2 | 111.4° | 106.8° |
| H11 | C1 | H12A | 109.5° | 109.5° |
| H11 | C1 | H13A | 109.4° | 109.4° |
| H12A | C1 | H13A | 109.5° | 109.5° |
| O1 | C2 | C3 | 108.5° | 109.5° |
| O1 | C2 | H21A | 109.8° | 109.5° |
| O1 | C2 | H22A | 110.0° | 109.5° |
| C3 | C2 | H21A | 109.8° | 109.5° |
| C3 | C2 | H22A | 110.0° | 109.5° |
| C2 | C3 | N1 | 112.0° | 109.4° |
| C2 | C3 | H31 | 108.6° | 109.5° |
| C2 | C3 | H32 | 108.1° | 109.4° |
| H21A | C2 | H22A | 108.8° | 109.5° |
| N1 | C3 | H31 | 108.7° | 109.5° |
| N1 | C3 | H32 | 108.1° | 109.5° |
| C3 | N1 | C4 | 122.2° | 119.7° |
| C3 | N1 | C18 | 122.7° | 119.7° |
| H31 | C3 | H32 | 111.5° | 109.5° |
| C4 | N1 | C18 | 115.1° | 120.7° |
| N1 | C4 | O2 | 122.3° | 121.5° |
| N1 | C4 | C5 | 114.8° | 117.1° |
| N1 | C18 | S1 | 108.6° | 103.0° |
| N1 | C18 | N2 | 124.5° | 128.5° |
| O2 | C4 | C5 | 122.9° | 121.5° |
| C4 | C5 | C6 | 126.8° | 129.4° |
| C4 | C5 | S1 | 106.5° | 101.3° |
| C6 | C5 | S1 | 126.8° | 129.4° |
| C5 | C6 | C7 | 123.6° | 120.0° |
| C5 | C6 | H6 | 118.2° | 120.0° |
| C5 | S1 | C18 | 95.0° | 98.0° |
| C7 | C6 | H6 | 118.2° | 120.0° |
| C6 | C7 | C8 | 126.5° | 126.0° |
| C6 | C7 | O3 | 124.5° | 126.0° |
| C8 | C7 | O3 | 109.1° | 108.0° |
| C7 | C8 | C9 | 108.6° | 106.8° |
| C7 | C8 | H8 | 125.7° | 126.6° |
| C7 | O3 | C10 | 105.1° | 109.3° |
| C9 | C8 | H8 | 125.7° | 126.6° |
| C8 | C9 | C10 | 107.7° | 107.1° |
| C8 | C9 | H9 | 126.1° | 126.4° |
| C10 | C9 | H9 | 126.2° | 126.4° |
| C9 | C10 | O3 | 109.5° | 108.8° |
| C9 | C10 | C11 | 129.4° | 125.6° |
| O3 | C10 | C11 | 121.0° | 125.6° |
| C10 | C11 | C12 | 117.9° | 120.0° |
| C10 | C11 | C16 | 121.3° | 120.0° |
| C12 | C11 | C16 | 120.7° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.2° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C11 | C16 | C15 | 118.9° | 119.6° |
| C11 | C16 | H16 | 120.5° | 120.2° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | C14 | 119.3° | 120.3° |
| C12 | C13 | H13 | 120.4° | 119.8° |
| C14 | C13 | H13 | 120.3° | 119.9° |
| C13 | C14 | CL1 | 120.4° | 119.9° |
| C13 | C14 | C15 | 120.7° | 120.2° |
| CL1 | C14 | C15 | 118.8° | 119.9° |
| C14 | C15 | C16 | 120.1° | 119.8° |
| C14 | C15 | C17 | 117.3° | 120.1° |
| C16 | C15 | C17 | 122.6° | 120.1° |
| C15 | C16 | H16 | 120.5° | 120.2° |
| C15 | C17 | O4 | 119.2° | 120.0° |
| C15 | C17 | O5 | 116.7° | 120.0° |
| O4 | C17 | O5 | 124.1° | 120.0° |
| C17 | O5 | HO5 | 109.5° | 120.0° |
| S1 | C18 | N2 | 126.8° | 128.5° |
| C18 | N2 | C19 | 124.0° | 120.0° |
| N2 | C19 | C20 | 121.6° | 120.1° |
| N2 | C19 | C24 | 119.4° | 120.2° |
| C20 | C19 | C24 | 119.0° | 119.7° |
| C19 | C20 | C21 | 120.2° | 119.8° |
| C19 | C20 | H20 | 119.9° | 120.1° |
| C19 | C24 | C23 | 120.9° | 119.9° |
| C19 | C24 | H24 | 119.5° | 120.1° |
| C21 | C20 | H20 | 119.9° | 120.1° |
| C20 | C21 | C22 | 120.5° | 120.2° |
| C20 | C21 | H21 | 119.8° | 119.9° |
| C22 | C21 | H21 | 119.7° | 119.9° |
| C21 | C22 | C23 | 119.5° | 120.3° |
| C21 | C22 | H22 | 120.3° | 119.9° |
| C23 | C22 | H22 | 120.2° | 119.8° |
| C22 | C23 | C24 | 119.9° | 120.2° |
| C22 | C23 | H23 | 120.1° | 119.9° |
| C24 | C23 | H23 | 120.1° | 119.9° |
| C23 | C24 | H24 | 119.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | H11 | H12A | 120.0° | 120.1° |
| O1 | C1 | H11 | H13A | 120.0° | 119.9° |
| O1 | C1 | H12A | H13A | 120.0° | 119.9° |
| C1 | O1 | C2 | C3 | 117.2° | 180.0° |
| C1 | O1 | C2 | H21A | 2.8° | 60.0° |
| C1 | O1 | C2 | H22A | 122.5° | 60.0° |
| H11 | C1 | H12A | H13A | 120.0° | 120.0° |
| H11 | C1 | O1 | C2 | 124.2° | 180.0° |
| H12A | C1 | O1 | C2 | 4.2° | 59.9° |
| H13A | C1 | O1 | C2 | 115.8° | 60.0° |
| O1 | C2 | C3 | H21A | 120.0° | 120.0° |
| O1 | C2 | C3 | H22A | 120.4° | 120.0° |
| O1 | C2 | H21A | H22A | 120.4° | 120.0° |
| O1 | C2 | C3 | N1 | 114.1° | 65.0° |
| O1 | C2 | C3 | H31 | 5.9° | 175.0° |
| O1 | C2 | C3 | H32 | 126.9° | 55.0° |
| C3 | C2 | H21A | H22A | 120.4° | 120.0° |
| C2 | C3 | N1 | H31 | 120.0° | 120.0° |
| C2 | C3 | N1 | H32 | 118.9° | 119.9° |
| C2 | C3 | H31 | H32 | 118.9° | 120.0° |
| C2 | C3 | N1 | C4 | 41.9° | 90.0° |
| C2 | C3 | N1 | C18 | 138.4° | 90.2° |
| H21A | C2 | C3 | N1 | 125.9° | 55.0° |
| H21A | C2 | C3 | H31 | 114.1° | 65.0° |
| H21A | C2 | C3 | H32 | 7.0° | 175.0° |
| H22A | C2 | C3 | N1 | 6.3° | 175.0° |
| H22A | C2 | C3 | H31 | 126.3° | 55.0° |
| H22A | C2 | C3 | H32 | 112.7° | 65.0° |
| N1 | C3 | H31 | H32 | 119.0° | 120.1° |
| C3 | N1 | C4 | C18 | 179.8° | 179.7° |
| C3 | N1 | C4 | O2 | 0.7° | 0.0° |
| C3 | N1 | C4 | C5 | 179.7° | 180.0° |
| C3 | N1 | C18 | S1 | 179.7° | 179.9° |
| C3 | N1 | C18 | N2 | 0.4° | 0.1° |
| H31 | C3 | N1 | C4 | 161.8° | 30.0° |
| H31 | C3 | N1 | C18 | 18.4° | 149.8° |
| H32 | C3 | N1 | C4 | 77.1° | 150.0° |
| H32 | C3 | N1 | C18 | 102.7° | 29.7° |
| N1 | C4 | O2 | C5 | 179.5° | 180.0° |
| N1 | C4 | C5 | C6 | 179.8° | 180.0° |
| N1 | C4 | C5 | S1 | 0.0° | 0.0° |
| C4 | N1 | C18 | S1 | 0.1° | 0.3° |
| C4 | N1 | C18 | N2 | 179.4° | 179.9° |
| C18 | N1 | C4 | O2 | 179.5° | 179.7° |
| C18 | N1 | C4 | C5 | 0.1° | 0.2° |
| N1 | C18 | S1 | C5 | 0.1° | 0.3° |
| N1 | C18 | S1 | N2 | 179.3° | 179.8° |
| N1 | C18 | N2 | C19 | 157.2° | 179.6° |
| O2 | C4 | C5 | C6 | 0.2° | 0.0° |
| O2 | C4 | C5 | S1 | 179.5° | 180.0° |
| C4 | C5 | C6 | S1 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 18.5° | 180.0° |
| C4 | C5 | C6 | H6 | 161.5° | 0.0° |
| C4 | C5 | S1 | C18 | 0.0° | 0.2° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 35.2° | 179.7° |
| C5 | C6 | C7 | O3 | 146.1° | 0.0° |
| C6 | C5 | S1 | C18 | 179.7° | 179.8° |
| S1 | C5 | C6 | C7 | 161.9° | 0.1° |
| S1 | C5 | C6 | H6 | 18.2° | 180.0° |
| C5 | S1 | C18 | N2 | 179.4° | 179.9° |
| C6 | C7 | C8 | O3 | 178.9° | 179.8° |
| C6 | C7 | C8 | C9 | 179.4° | 179.8° |
| C6 | C7 | C8 | H8 | 0.6° | 0.2° |
| C6 | C7 | O3 | C10 | 179.0° | 180.0° |
| H6 | C6 | C7 | C8 | 144.8° | 0.3° |
| H6 | C6 | C7 | O3 | 34.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.6° |
| C7 | C8 | C9 | C10 | 0.8° | 0.5° |
| C7 | C8 | C9 | H9 | 179.2° | 179.9° |
| C8 | C7 | O3 | C10 | 0.0° | 0.2° |
| O3 | C7 | C8 | C9 | 0.5° | 0.4° |
| O3 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | O3 | C10 | C9 | 0.5° | 0.1° |
| C7 | O3 | C10 | C11 | 178.2° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | O3 | 0.8° | 0.3° |
| C8 | C9 | C10 | C11 | 178.3° | 179.7° |
| H8 | C8 | C9 | C10 | 179.2° | 180.0° |
| H8 | C8 | C9 | H9 | 0.8° | 0.3° |
| C9 | C10 | O3 | C11 | 177.7° | 180.0° |
| C9 | C10 | C11 | C12 | 179.7° | 39.7° |
| C9 | C10 | C11 | C16 | 2.5° | 140.0° |
| H9 | C9 | C10 | O3 | 179.2° | 180.0° |
| H9 | C9 | C10 | C11 | 1.8° | 0.0° |
| O3 | C10 | C11 | C12 | 3.1° | 140.3° |
| O3 | C10 | C11 | C16 | 174.7° | 40.0° |
| C10 | C11 | C12 | C16 | 177.8° | 179.7° |
| C10 | C11 | C12 | C13 | 178.6° | 180.0° |
| C10 | C11 | C12 | H12 | 1.4° | 0.1° |
| C10 | C11 | C16 | C15 | 178.9° | 179.8° |
| C10 | C11 | C16 | H16 | 1.1° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H13 | 179.8° | 179.9° |
| C12 | C11 | C16 | C15 | 1.2° | 0.5° |
| C12 | C11 | C16 | H16 | 178.8° | 179.9° |
| C16 | C11 | C12 | C13 | 0.8° | 0.3° |
| C16 | C11 | C12 | H12 | 179.2° | 179.8° |
| C11 | C16 | C15 | C14 | 0.9° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | C17 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | CL1 | 179.4° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C13 | C14 | CL1 | C15 | 179.4° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| C13 | C14 | C15 | C17 | 179.5° | 180.0° |
| H13 | C13 | C14 | CL1 | 0.6° | 0.1° |
| H13 | C13 | C14 | C15 | 180.0° | 180.0° |
| CL1 | C14 | C15 | C16 | 179.8° | 179.7° |
| CL1 | C14 | C15 | C17 | 1.1° | 0.1° |
| C14 | C15 | C16 | C17 | 179.1° | 179.8° |
| C14 | C15 | C16 | H16 | 179.1° | 180.0° |
| C14 | C15 | C17 | O4 | 175.9° | 0.0° |
| C14 | C15 | C17 | O5 | 2.2° | 180.0° |
| C16 | C15 | C17 | O4 | 3.2° | 179.8° |
| C16 | C15 | C17 | O5 | 178.7° | 0.2° |
| C17 | C15 | C16 | H16 | 0.0° | 0.2° |
| C15 | C17 | O4 | O5 | 178.0° | 180.0° |
| C15 | C17 | O5 | HO5 | 178.0° | 180.0° |
| O4 | C17 | O5 | HO5 | 0.0° | 0.0° |
| S1 | C18 | N2 | C19 | 23.6° | 0.1° |
| C18 | N2 | C19 | C20 | 1.5° | 135.0° |
| C18 | N2 | C19 | C24 | 178.6° | 45.2° |
| N2 | C19 | C20 | C24 | 179.9° | 179.8° |
| N2 | C19 | C20 | C21 | 179.9° | 180.0° |
| N2 | C19 | C20 | H20 | 0.1° | 0.0° |
| N2 | C19 | C24 | C23 | 179.5° | 179.8° |
| N2 | C19 | C24 | H24 | 0.5° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C19 | C24 | C23 | 0.6° | 0.4° |
| C20 | C19 | C24 | H24 | 179.4° | 180.0° |
| C24 | C19 | C20 | C21 | 0.2° | 0.2° |
| C24 | C19 | C20 | H20 | 179.8° | 179.8° |
| C19 | C24 | C23 | C22 | 0.5° | 0.4° |
| C19 | C24 | C23 | H24 | 180.0° | 179.6° |
| C19 | C24 | C23 | H23 | 179.5° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H22 | 179.7° | 180.0° |
| H20 | C20 | C21 | C22 | 179.8° | 180.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.2° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| H21 | C21 | C22 | C23 | 179.7° | 180.0° |
| H21 | C21 | C22 | H22 | 0.3° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.5° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 179.8° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| H23 | C23 | C24 | H24 | 0.5° | 0.2° |
