SM6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.48Å | 1.40Å | |
| C1 | C7 | doub | 1.36Å | 1.44Å | |
| C1 | C6 | sing | 1.42Å | 1.41Å | |
| C9 | C2 | doub | 1.35Å | 1.50Å | |
| C3 | C2 | sing | 1.47Å | 1.41Å | |
| C3 | C4 | doub | 1.36Å | 1.41Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N10 | C4 | sing | 1.39Å | 1.34Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | |
| C5 | C6 | doub | 1.35Å | 1.41Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | N12 | sing | 1.37Å | 1.27Å | |
| C9 | C8 | sing | 1.51Å | 1.56Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | N10 | sing | 1.39Å | 1.40Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C16 | C11 | doub | 1.36Å | 1.43Å | Aromatic |
| C13 | C11 | sing | 1.45Å | 1.46Å | Aromatic |
| N12 | O23 | sing | 1.42Å | 1.44Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C22 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| S15 | C14 | sing | 1.76Å | 1.75Å | Aromatic |
| S15 | C16 | sing | 1.75Å | 1.76Å | Aromatic |
| C16 | C17 | sing | 1.42Å | 1.44Å | |
| C17 | O24 | sing | 1.35Å | 1.36Å | |
| C17 | O18 | doub | 1.22Å | 1.24Å | |
| C20 | C19 | sing | 1.36Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N21 | C20 | doub | 1.32Å | 1.35Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | N21 | sing | 1.31Å | 1.35Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C26 | O24 | sing | 1.43Å | 1.43Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 112.8° | 109.8° |
| C2 | C1 | C6 | 121.3° | 118.4° |
| C1 | C2 | C9 | 112.7° | 110.2° |
| C1 | C2 | C3 | 121.6° | 117.9° |
| C7 | C1 | C6 | 126.0° | 131.8° |
| C1 | C7 | C8 | 103.6° | 107.0° |
| C1 | C7 | N12 | 127.2° | 126.5° |
| C1 | C6 | C5 | 117.8° | 120.5° |
| C1 | C6 | H6 | 121.1° | 119.7° |
| C9 | C2 | C3 | 125.7° | 131.9° |
| C2 | C9 | C8 | 101.2° | 107.4° |
| C2 | C9 | H9 | 129.4° | 126.3° |
| C2 | C3 | C4 | 117.4° | 119.1° |
| C2 | C3 | H3 | 121.3° | 120.5° |
| C4 | C3 | H3 | 121.3° | 120.5° |
| C3 | C4 | N10 | 121.7° | 119.2° |
| C3 | C4 | C5 | 121.0° | 121.6° |
| N10 | C4 | C5 | 117.3° | 119.2° |
| C4 | N10 | C11 | 136.9° | 120.0° |
| C4 | N10 | HN10 | 111.5° | 120.0° |
| C4 | C5 | C6 | 120.8° | 122.5° |
| C4 | C5 | H5 | 119.6° | 118.7° |
| C6 | C5 | H5 | 119.6° | 118.8° |
| C5 | C6 | H6 | 121.1° | 119.8° |
| C8 | C7 | N12 | 129.1° | 126.5° |
| C7 | C8 | C9 | 109.6° | 105.7° |
| C7 | C8 | H8 | 109.4° | 110.2° |
| C7 | C8 | H8A | 109.5° | 110.2° |
| C7 | N12 | O23 | 110.6° | 120.0° |
| C7 | N12 | HN12 | 109.1° | 120.0° |
| C9 | C8 | H8 | 109.4° | 109.9° |
| C8 | C9 | H9 | 129.4° | 126.3° |
| C9 | C8 | H8A | 109.4° | 110.6° |
| H8 | C8 | H8A | 109.5° | 110.1° |
| C11 | N10 | HN10 | 111.6° | 120.0° |
| N10 | C11 | C16 | 125.4° | 123.0° |
| N10 | C11 | C13 | 125.3° | 123.0° |
| C16 | C11 | C13 | 109.2° | 114.1° |
| C11 | C16 | S15 | 114.2° | 111.0° |
| C11 | C16 | C17 | 128.3° | 124.5° |
| C11 | C13 | C14 | 113.2° | 112.2° |
| C11 | C13 | C19 | 128.6° | 130.2° |
| O23 | N12 | HN12 | 109.1° | 120.0° |
| N12 | O23 | HO23 | 109.5° | 114.1° |
| C14 | C13 | C19 | 118.2° | 117.6° |
| C13 | C14 | C22 | 120.4° | 118.8° |
| C13 | C14 | S15 | 113.3° | 110.2° |
| C13 | C19 | C20 | 117.9° | 119.3° |
| C13 | C19 | H19 | 121.0° | 120.4° |
| C22 | C14 | S15 | 126.3° | 131.0° |
| C14 | C22 | N21 | 121.2° | 120.7° |
| C14 | C22 | H22 | 119.4° | 119.7° |
| C14 | S15 | C16 | 90.1° | 92.5° |
| S15 | C16 | C17 | 117.5° | 124.5° |
| C16 | C17 | O24 | 114.1° | 120.0° |
| C16 | C17 | O18 | 119.6° | 120.0° |
| O24 | C17 | O18 | 122.2° | 120.0° |
| C17 | O24 | C26 | 122.0° | 117.0° |
| C20 | C19 | H19 | 121.1° | 120.3° |
| C19 | C20 | N21 | 123.4° | 121.4° |
| C19 | C20 | H20 | 118.3° | 119.3° |
| N21 | C20 | H20 | 118.3° | 119.3° |
| C20 | N21 | C22 | 118.9° | 122.1° |
| N21 | C22 | H22 | 119.4° | 119.7° |
| O24 | C26 | C25 | 109.8° | 109.5° |
| O24 | C26 | H26 | 109.3° | 109.5° |
| O24 | C26 | H26A | 109.4° | 109.5° |
| C26 | C25 | H25 | 109.5° | 109.5° |
| C26 | C25 | H25A | 109.5° | 109.4° |
| C26 | C25 | H25B | 109.5° | 109.5° |
| C25 | C26 | H26 | 109.4° | 109.4° |
| C25 | C26 | H26A | 109.4° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.4° | 109.6° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | C6 | 179.7° | 179.7° |
| C1 | C2 | C9 | C3 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C6 | H6 | 180.0° | 179.8° |
| C2 | C1 | C7 | C8 | 2.2° | 0.2° |
| C2 | C1 | C7 | N12 | 179.3° | 179.7° |
| C1 | C2 | C9 | C8 | 2.4° | 0.2° |
| C1 | C2 | C9 | H9 | 177.6° | 180.0° |
| C7 | C1 | C2 | C9 | 0.1° | 0.0° |
| C7 | C1 | C2 | C3 | 180.0° | 180.0° |
| C7 | C1 | C6 | C5 | 179.7° | 179.8° |
| C7 | C1 | C6 | H6 | 0.3° | 0.1° |
| C1 | C7 | C8 | N12 | 178.4° | 180.0° |
| C1 | C7 | C8 | C9 | 3.7° | 0.4° |
| C1 | C7 | C8 | H8 | 123.7° | 119.1° |
| C1 | C7 | N12 | O23 | 99.6° | 0.0° |
| C1 | C7 | N12 | HN12 | 140.5° | 180.0° |
| C1 | C7 | C8 | H8A | 116.3° | 119.2° |
| C6 | C1 | C2 | C9 | 179.9° | 179.8° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 179.8° |
| C6 | C1 | C7 | C8 | 177.5° | 180.0° |
| C6 | C1 | C7 | N12 | 0.9° | 0.0° |
| C9 | C2 | C3 | C4 | 179.8° | 180.0° |
| C9 | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | C9 | C8 | C7 | 3.7° | 0.4° |
| C2 | C9 | C8 | H9 | 180.0° | 179.8° |
| C2 | C9 | C8 | H8 | 123.7° | 119.3° |
| C2 | C9 | C8 | H8A | 116.3° | 118.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N10 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C9 | C8 | 177.8° | 179.8° |
| C3 | C2 | C9 | H9 | 2.2° | 0.0° |
| C3 | C4 | N10 | C5 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | N10 | C11 | 20.6° | 125.7° |
| C3 | C4 | N10 | HN10 | 159.4° | 54.2° |
| H3 | C3 | C4 | N10 | 0.0° | 0.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| N10 | C4 | C5 | C6 | 179.8° | 179.7° |
| N10 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C4 | N10 | C11 | C16 | 149.5° | 104.1° |
| C4 | N10 | C11 | C13 | 30.9° | 75.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4 | N10 | C11 | 159.7° | 54.3° |
| C5 | C4 | N10 | HN10 | 20.3° | 125.7° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C7 | C8 | C9 | H8 | 120.0° | 118.9° |
| C7 | C8 | C9 | H8A | 120.0° | 119.2° |
| C7 | C8 | H8 | H8A | 120.0° | 121.8° |
| C7 | C8 | C9 | H9 | 176.3° | 179.8° |
| C8 | C7 | N12 | O23 | 78.5° | 179.9° |
| C8 | C7 | N12 | HN12 | 41.5° | 0.0° |
| N12 | C7 | C8 | C9 | 177.9° | 179.6° |
| N12 | C7 | C8 | H8 | 57.9° | 60.9° |
| C7 | N12 | O23 | HN12 | 120.0° | 180.0° |
| C7 | N12 | O23 | HO23 | 180.0° | 179.9° |
| N12 | C7 | C8 | H8A | 62.1° | 60.9° |
| C9 | C8 | H8 | H8A | 120.0° | 122.1° |
| H8 | C8 | C9 | H9 | 56.3° | 60.9° |
| H9 | C9 | C8 | H8A | 63.7° | 60.9° |
| N10 | C11 | C16 | C13 | 179.7° | 179.8° |
| N10 | C11 | C13 | C14 | 179.8° | 180.0° |
| N10 | C11 | C13 | C19 | 0.1° | 0.0° |
| N10 | C11 | C16 | S15 | 179.9° | 179.9° |
| N10 | C11 | C16 | C17 | 0.3° | 0.2° |
| HN10 | N10 | C11 | C16 | 30.5° | 76.0° |
| HN10 | N10 | C11 | C13 | 149.2° | 104.3° |
| C16 | C11 | C13 | C14 | 0.2° | 0.2° |
| C16 | C11 | C13 | C19 | 179.8° | 179.8° |
| C11 | C16 | S15 | C14 | 0.2° | 0.3° |
| C11 | C16 | S15 | C17 | 179.8° | 179.8° |
| C11 | C16 | C17 | O24 | 149.7° | 174.7° |
| C11 | C16 | C17 | O18 | 8.2° | 5.3° |
| C11 | C13 | C14 | C19 | 180.0° | 180.0° |
| C11 | C13 | C14 | C22 | 180.0° | 180.0° |
| C11 | C13 | C14 | S15 | 0.0° | 0.0° |
| C13 | C11 | C16 | S15 | 0.2° | 0.3° |
| C13 | C11 | C16 | C17 | 180.0° | 179.9° |
| C11 | C13 | C19 | C20 | 179.9° | 180.0° |
| C11 | C13 | C19 | H19 | 0.1° | 0.0° |
| HN12 | N12 | O23 | HO23 | 60.0° | 0.0° |
| C13 | C14 | C22 | S15 | 180.0° | 179.9° |
| C13 | C14 | S15 | C16 | 0.1° | 0.2° |
| C14 | C13 | C19 | C20 | 0.0° | 0.0° |
| C14 | C13 | C19 | H19 | 180.0° | 180.0° |
| C13 | C14 | C22 | N21 | 0.0° | 0.0° |
| C13 | C14 | C22 | H22 | 180.0° | 180.0° |
| C19 | C13 | C14 | C22 | 0.1° | 0.0° |
| C19 | C13 | C14 | S15 | 179.9° | 180.0° |
| C13 | C19 | C20 | H19 | 180.0° | 180.0° |
| C13 | C19 | C20 | N21 | 0.1° | 0.0° |
| C13 | C19 | C20 | H20 | 179.9° | 179.9° |
| C22 | C14 | S15 | C16 | 179.9° | 179.9° |
| C14 | C22 | N21 | C20 | 0.1° | 0.0° |
| C14 | C22 | N21 | H22 | 180.0° | 180.0° |
| C14 | S15 | C16 | C17 | 180.0° | 180.0° |
| S15 | C14 | C22 | N21 | 180.0° | 180.0° |
| S15 | C14 | C22 | H22 | 0.0° | 0.1° |
| S15 | C16 | C17 | O24 | 30.5° | 5.5° |
| S15 | C16 | C17 | O18 | 171.6° | 174.4° |
| C16 | C17 | O24 | O18 | 157.2° | 179.9° |
| C16 | C17 | O24 | C26 | 158.3° | 174.6° |
| C17 | O24 | C26 | C25 | 144.6° | 175.1° |
| C17 | O24 | C26 | H26 | 95.4° | 55.1° |
| C17 | O24 | C26 | H26A | 24.6° | 64.9° |
| O18 | C17 | O24 | C26 | 44.5° | 5.4° |
| C19 | C20 | N21 | H20 | 180.0° | 180.0° |
| C19 | C20 | N21 | C22 | 0.1° | 0.0° |
| H19 | C19 | C20 | N21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| C20 | N21 | C22 | H22 | 179.9° | 180.0° |
| H20 | C20 | N21 | C22 | 179.8° | 179.9° |
| O24 | C26 | C25 | H26 | 120.0° | 120.1° |
| O24 | C26 | C25 | H26A | 120.0° | 120.0° |
| O24 | C26 | C25 | H25 | 180.0° | 180.0° |
| O24 | C26 | C25 | H25A | 60.0° | 60.0° |
| O24 | C26 | C25 | H25B | 60.0° | 60.0° |
| O24 | C26 | H26 | H26A | 119.9° | 120.0° |
| C26 | C25 | H25 | H25A | 120.0° | 119.9° |
| C26 | C25 | H25 | H25B | 120.0° | 120.0° |
| C26 | C25 | H25A | H25B | 120.0° | 119.9° |
| C25 | C26 | H26 | H26A | 119.9° | 119.9° |
| H25 | C25 | H25A | H25B | 120.0° | 120.1° |
| H25 | C25 | C26 | H26 | 60.0° | 60.0° |
| H25 | C25 | C26 | H26A | 60.0° | 59.9° |
| H25A | C25 | C26 | H26 | 180.0° | 180.0° |
| H25A | C25 | C26 | H26A | 60.0° | 60.1° |
| H25B | C25 | C26 | H26 | 60.0° | 60.1° |
| H25B | C25 | C26 | H26A | 179.9° | 180.0° |
