SM5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | C18 | sing | 1.47Å | 1.47Å | |
| N4 | C5 | sing | 1.35Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.55Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.39Å | 1.45Å | Aromatic |
| C15 | C26 | sing | 1.48Å | 1.40Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | C2 | doub | 1.32Å | 1.68Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.38Å | 1.54Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H122 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C2 | sing | 1.48Å | 1.32Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.49Å | Aromatic |
| C1 | C5 | doub | 1.36Å | 1.61Å | Aromatic |
| C1 | C12 | sing | 1.48Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | H119 | sing | 1.09Å | 1.10Å | |
| C19 | H219 | sing | 1.09Å | 1.10Å | |
| C20 | H120 | sing | 1.09Å | 1.10Å | |
| C20 | H220 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.42Å | 1.37Å | Aromatic |
| N9 | C10 | doub | 1.32Å | 1.37Å | Aromatic |
| N21 | C22 | sing | 1.47Å | 1.53Å | |
| N21 | C20 | sing | 1.47Å | 1.49Å | |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C23 | C18 | sing | 1.53Å | 1.35Å | |
| C23 | H123 | sing | 1.09Å | 1.10Å | |
| C23 | H223 | sing | 1.09Å | 1.10Å | |
| C24 | C16 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.68Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | N27 | doub | 1.29Å | 1.23Å | |
| N27 | O28 | sing | 1.42Å | 1.41Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| N21 | H121 | sing | 1.01Å | 1.00Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H18 | C18 | N4 | 104.9° | 109.5° |
| H18 | C18 | C19 | 110.0° | 109.5° |
| H18 | C18 | C23 | 104.7° | 109.5° |
| C18 | N4 | C5 | 122.6° | 125.7° |
| C18 | N4 | N3 | 123.0° | 125.7° |
| N4 | C18 | C19 | 110.7° | 109.5° |
| N4 | C18 | C23 | 115.3° | 109.5° |
| C5 | N4 | N3 | 114.3° | 108.5° |
| N4 | C5 | H5 | 125.8° | 126.2° |
| N4 | C5 | C1 | 108.5° | 107.8° |
| H14 | C14 | C13 | 119.9° | 119.9° |
| H14 | C14 | C15 | 119.9° | 119.9° |
| C14 | C13 | H13 | 119.4° | 120.0° |
| C14 | C13 | C12 | 121.2° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.2° |
| H13 | C13 | C12 | 119.4° | 120.0° |
| C13 | C12 | C17 | 119.6° | 119.9° |
| C13 | C12 | C1 | 113.0° | 120.0° |
| C16 | C17 | C12 | 117.1° | 120.2° |
| C16 | C17 | H17 | 121.4° | 119.9° |
| C17 | C16 | C15 | 118.2° | 120.0° |
| C17 | C16 | C24 | 132.1° | 130.4° |
| C12 | C17 | H17 | 121.4° | 119.9° |
| C17 | C12 | C1 | 127.2° | 120.0° |
| C16 | C15 | C26 | 113.7° | 110.6° |
| C16 | C15 | C14 | 123.6° | 119.6° |
| C15 | C16 | C24 | 109.7° | 109.6° |
| C26 | C15 | C14 | 122.7° | 129.8° |
| C15 | C26 | C25 | 109.9° | 108.1° |
| C15 | C26 | N27 | 121.1° | 125.9° |
| H11 | C11 | C10 | 120.6° | 120.5° |
| H11 | C11 | C6 | 120.7° | 120.5° |
| C2 | N3 | N4 | 102.3° | 108.4° |
| N3 | C2 | C6 | 123.8° | 126.1° |
| N3 | C2 | C1 | 109.8° | 107.8° |
| C11 | C10 | H10 | 118.0° | 119.6° |
| C10 | C11 | C6 | 118.7° | 119.0° |
| C11 | C10 | N9 | 123.9° | 120.9° |
| H10 | C10 | N9 | 118.1° | 119.5° |
| C7 | C8 | N9 | 124.1° | 121.0° |
| C7 | C8 | H8 | 117.9° | 119.5° |
| C8 | C7 | C6 | 116.5° | 119.0° |
| C8 | C7 | H7 | 121.8° | 120.6° |
| N9 | C8 | H8 | 118.0° | 119.5° |
| C8 | N9 | C10 | 116.9° | 122.0° |
| H122 | C22 | H222 | 110.0° | 109.5° |
| H122 | C22 | N21 | 109.3° | 109.5° |
| H122 | C22 | C23 | 109.3° | 109.4° |
| H222 | C22 | N21 | 109.1° | 109.5° |
| H222 | C22 | C23 | 109.1° | 109.5° |
| C6 | C7 | H7 | 121.8° | 120.5° |
| C7 | C6 | C2 | 121.5° | 120.9° |
| C7 | C6 | C11 | 119.9° | 118.2° |
| H5 | C5 | C1 | 125.7° | 126.0° |
| C2 | C6 | C11 | 118.6° | 120.9° |
| C6 | C2 | C1 | 126.4° | 126.1° |
| C5 | C1 | C12 | 117.7° | 126.3° |
| C5 | C1 | C2 | 105.1° | 107.5° |
| C12 | C1 | C2 | 137.2° | 126.3° |
| C20 | C19 | C18 | 112.1° | 109.3° |
| C20 | C19 | H119 | 108.6° | 109.5° |
| C20 | C19 | H219 | 108.0° | 109.5° |
| C19 | C20 | H120 | 109.6° | 109.4° |
| C19 | C20 | H220 | 109.6° | 109.5° |
| C19 | C20 | N21 | 109.2° | 109.5° |
| C18 | C19 | H119 | 108.6° | 109.5° |
| C18 | C19 | H219 | 108.0° | 109.5° |
| C19 | C18 | C23 | 110.8° | 109.2° |
| H119 | C19 | H219 | 111.5° | 109.5° |
| H120 | C20 | H220 | 109.3° | 109.5° |
| H120 | C20 | N21 | 109.6° | 109.5° |
| H220 | C20 | N21 | 109.6° | 109.5° |
| C22 | N21 | C20 | 115.0° | 111.2° |
| N21 | C22 | C23 | 110.1° | 109.6° |
| C22 | N21 | H121 | 107.7° | 111.0° |
| C20 | N21 | H121 | 107.7° | 111.0° |
| C22 | C23 | C18 | 108.3° | 109.2° |
| C22 | C23 | H123 | 109.8° | 109.5° |
| C22 | C23 | H223 | 110.1° | 109.5° |
| C18 | C23 | H123 | 109.9° | 109.5° |
| C18 | C23 | H223 | 110.1° | 109.6° |
| H123 | C23 | H223 | 108.6° | 109.5° |
| C16 | C24 | C25 | 103.3° | 106.4° |
| C16 | C24 | H24 | 111.6° | 110.1° |
| C16 | C24 | H22 | 112.9° | 110.1° |
| C25 | C24 | H24 | 111.6° | 110.1° |
| C24 | C25 | C26 | 103.5° | 105.4° |
| C24 | C25 | H25 | 111.5° | 110.3° |
| C25 | C24 | H22 | 112.9° | 110.1° |
| C24 | C25 | H23 | 112.8° | 110.3° |
| H24 | C24 | H22 | 104.8° | 110.1° |
| C26 | C25 | H25 | 111.5° | 110.4° |
| C25 | C26 | N27 | 129.1° | 126.0° |
| C26 | C25 | H23 | 112.8° | 110.1° |
| H25 | C25 | H23 | 105.0° | 110.3° |
| C26 | N27 | O28 | 110.6° | 120.0° |
| N27 | O28 | HO28 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H18 | C18 | N4 | C19 | 118.5° | 120.1° |
| H18 | C18 | N4 | C23 | 114.6° | 120.1° |
| H18 | C18 | N4 | C5 | 83.4° | 155.0° |
| H18 | C18 | N4 | N3 | 96.4° | 24.7° |
| H18 | C18 | C19 | C20 | 54.0° | 62.3° |
| H18 | C18 | C19 | C23 | 115.3° | 119.9° |
| H18 | C18 | C19 | H119 | 174.0° | 57.7° |
| H18 | C18 | C19 | H219 | 64.9° | 177.8° |
| H18 | C18 | C23 | C22 | 51.9° | 62.3° |
| H18 | C18 | C23 | H123 | 68.1° | 177.8° |
| H18 | C18 | C23 | H223 | 172.3° | 57.6° |
| C18 | N4 | C5 | N3 | 179.8° | 179.7° |
| C18 | N4 | N3 | C2 | 179.8° | 180.0° |
| C18 | N4 | C5 | H5 | 0.4° | 0.0° |
| C18 | N4 | C5 | C1 | 179.6° | 180.0° |
| N4 | C18 | C19 | C20 | 169.4° | 177.6° |
| N4 | C18 | C19 | C23 | 129.3° | 119.9° |
| N4 | C18 | C19 | H119 | 70.6° | 62.4° |
| N4 | C18 | C19 | H219 | 50.5° | 57.6° |
| N4 | C18 | C23 | C22 | 166.6° | 177.5° |
| N4 | C18 | C23 | H123 | 46.6° | 57.7° |
| N4 | C18 | C23 | H223 | 72.9° | 62.5° |
| C5 | N4 | N3 | C2 | 0.0° | 0.2° |
| N4 | C5 | H5 | C1 | 180.0° | 180.0° |
| N4 | C5 | C1 | C12 | 179.2° | 180.0° |
| C5 | N4 | C18 | C19 | 35.2° | 84.9° |
| N4 | C5 | C1 | C2 | 0.4° | 0.2° |
| C5 | N4 | C18 | C23 | 162.0° | 34.9° |
| H14 | C14 | C13 | C15 | 180.0° | 179.8° |
| H14 | C14 | C13 | H13 | 0.6° | 0.0° |
| H14 | C14 | C13 | C12 | 179.3° | 179.9° |
| H14 | C14 | C15 | C16 | 179.3° | 179.8° |
| H14 | C14 | C15 | C26 | 0.4° | 0.4° |
| C14 | C13 | H13 | C12 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 0.3° | 0.1° |
| C13 | C14 | C15 | C16 | 0.8° | 0.5° |
| C13 | C14 | C15 | C26 | 179.6° | 179.9° |
| C14 | C13 | C12 | C1 | 177.2° | 180.0° |
| H13 | C13 | C12 | C17 | 179.7° | 180.0° |
| H13 | C13 | C14 | C15 | 179.3° | 179.7° |
| H13 | C13 | C12 | C1 | 2.8° | 0.1° |
| C13 | C12 | C17 | C16 | 0.0° | 0.1° |
| C13 | C12 | C17 | C1 | 176.4° | 179.9° |
| C13 | C12 | C17 | H17 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.7° | 0.2° |
| C13 | C12 | C1 | C5 | 35.7° | 130.1° |
| C13 | C12 | C1 | C2 | 145.9° | 50.2° |
| C16 | C17 | C12 | H17 | 180.0° | 179.7° |
| C17 | C16 | C15 | C24 | 179.5° | 179.8° |
| C17 | C16 | C15 | C26 | 179.8° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.5° |
| C16 | C17 | C12 | C1 | 176.4° | 179.9° |
| C17 | C16 | C24 | C25 | 179.3° | 180.0° |
| C17 | C16 | C24 | H24 | 60.6° | 60.8° |
| C17 | C16 | C24 | H22 | 57.1° | 60.7° |
| C12 | C17 | C16 | C15 | 0.1° | 0.3° |
| C17 | C12 | C1 | C5 | 140.9° | 50.0° |
| C17 | C12 | C1 | C2 | 37.5° | 129.7° |
| C12 | C17 | C16 | C24 | 179.5° | 180.0° |
| H17 | C17 | C16 | C15 | 179.9° | 180.0° |
| H17 | C17 | C12 | C1 | 3.5° | 0.2° |
| H17 | C17 | C16 | C24 | 0.5° | 0.3° |
| C16 | C15 | C26 | C14 | 179.7° | 179.4° |
| C15 | C16 | C24 | C25 | 0.1° | 0.2° |
| C15 | C16 | C24 | H24 | 119.9° | 119.5° |
| C16 | C15 | C26 | C25 | 0.6° | 0.1° |
| C16 | C15 | C26 | N27 | 178.1° | 180.0° |
| C15 | C16 | C24 | H22 | 122.4° | 119.0° |
| C26 | C15 | C16 | C24 | 0.3° | 0.2° |
| C15 | C26 | C25 | C24 | 0.6° | 0.1° |
| C15 | C26 | C25 | N27 | 178.6° | 179.9° |
| C15 | C26 | C25 | H25 | 120.6° | 119.0° |
| C15 | C26 | N27 | O28 | 178.4° | 180.0° |
| C15 | C26 | C25 | H23 | 121.6° | 119.0° |
| C14 | C15 | C16 | C24 | 180.0° | 179.7° |
| C14 | C15 | C26 | C25 | 179.7° | 179.5° |
| C14 | C15 | C26 | N27 | 1.6° | 0.6° |
| H11 | C11 | C10 | C6 | 180.0° | 179.7° |
| H11 | C11 | C10 | H10 | 0.2° | 0.1° |
| H11 | C11 | C6 | C7 | 179.8° | 180.0° |
| H11 | C11 | C6 | C2 | 0.5° | 0.0° |
| H11 | C11 | C10 | N9 | 179.8° | 180.0° |
| N3 | C2 | C6 | C7 | 19.2° | 35.0° |
| N3 | C2 | C6 | C1 | 179.8° | 179.8° |
| N3 | C2 | C6 | C11 | 160.5° | 145.0° |
| N3 | C2 | C1 | C5 | 0.4° | 0.0° |
| N3 | C2 | C1 | C12 | 178.9° | 179.8° |
| N3 | N4 | C5 | H5 | 179.8° | 179.7° |
| N4 | N3 | C2 | C6 | 179.5° | 180.0° |
| N3 | N4 | C5 | C1 | 0.2° | 0.3° |
| N3 | N4 | C18 | C19 | 145.0° | 95.4° |
| N4 | N3 | C2 | C1 | 0.3° | 0.1° |
| N3 | N4 | C18 | C23 | 18.2° | 144.9° |
| C11 | C10 | H10 | N9 | 180.0° | 180.0° |
| C11 | C10 | N9 | C8 | 0.4° | 0.0° |
| C10 | C11 | C6 | C7 | 0.3° | 0.3° |
| C10 | C11 | C6 | C2 | 179.4° | 179.7° |
| H10 | C10 | N9 | C8 | 179.6° | 180.0° |
| H10 | C10 | C11 | C6 | 179.8° | 179.7° |
| C7 | C8 | N9 | H8 | 180.0° | 179.8° |
| C8 | C7 | C6 | H7 | 180.0° | 179.8° |
| C8 | C7 | C6 | C2 | 179.3° | 180.0° |
| C8 | C7 | C6 | C11 | 0.4° | 0.1° |
| C7 | C8 | N9 | C10 | 0.2° | 0.2° |
| N9 | C8 | C7 | C6 | 0.1° | 0.2° |
| N9 | C8 | C7 | H7 | 179.8° | 180.0° |
| H8 | C8 | C7 | C6 | 179.9° | 180.0° |
| H8 | C8 | C7 | H7 | 0.2° | 0.2° |
| H8 | C8 | N9 | C10 | 179.8° | 179.9° |
| H122 | C22 | H222 | N21 | 119.8° | 120.0° |
| H122 | C22 | H222 | C23 | 119.8° | 119.9° |
| H122 | C22 | N21 | C23 | 120.0° | 120.0° |
| H122 | C22 | N21 | C20 | 68.9° | 58.3° |
| H122 | C22 | C23 | C18 | 58.3° | 60.9° |
| H122 | C22 | C23 | H123 | 61.7° | 179.2° |
| H122 | C22 | C23 | H223 | 178.8° | 59.1° |
| H122 | C22 | N21 | H121 | 171.1° | 177.6° |
| H222 | C22 | N21 | C23 | 119.7° | 120.0° |
| H222 | C22 | N21 | C20 | 170.9° | 178.2° |
| H222 | C22 | C23 | C18 | 178.6° | 179.2° |
| H222 | C22 | C23 | H123 | 58.6° | 59.2° |
| H222 | C22 | C23 | H223 | 61.0° | 60.8° |
| H222 | C22 | N21 | H121 | 50.9° | 57.7° |
| C7 | C6 | C2 | C11 | 179.7° | 180.0° |
| C7 | C6 | C2 | C1 | 160.5° | 145.2° |
| H7 | C7 | C6 | C2 | 0.7° | 0.3° |
| H7 | C7 | C6 | C11 | 179.6° | 179.7° |
| H5 | C5 | C1 | C12 | 0.7° | 0.0° |
| H5 | C5 | C1 | C2 | 179.6° | 179.8° |
| C6 | C2 | C1 | C5 | 179.4° | 179.8° |
| C6 | C2 | C1 | C12 | 0.9° | 0.1° |
| C11 | C6 | C2 | C1 | 19.8° | 34.9° |
| C6 | C11 | C10 | N9 | 0.2° | 0.3° |
| C5 | C1 | C12 | C2 | 178.4° | 179.7° |
| C20 | C19 | C18 | H119 | 120.0° | 120.0° |
| C20 | C19 | C18 | H219 | 118.9° | 120.0° |
| C20 | C19 | H119 | H219 | 118.9° | 120.1° |
| C19 | C20 | H120 | H220 | 120.1° | 120.0° |
| C19 | C20 | H120 | N21 | 119.8° | 120.1° |
| C19 | C20 | H220 | N21 | 119.8° | 120.0° |
| C19 | C20 | N21 | C22 | 44.2° | 61.7° |
| C20 | C19 | C18 | C23 | 61.3° | 57.7° |
| C19 | C20 | N21 | H121 | 75.8° | 62.4° |
| C18 | C19 | H119 | H219 | 119.0° | 120.1° |
| C18 | C19 | C20 | H120 | 73.4° | 60.8° |
| C18 | C19 | C20 | H220 | 166.7° | 179.2° |
| C18 | C19 | C20 | N21 | 46.6° | 59.2° |
| C19 | C18 | C23 | C22 | 66.7° | 57.6° |
| C19 | C18 | C23 | H123 | 173.4° | 62.3° |
| C19 | C18 | C23 | H223 | 53.8° | 177.5° |
| H119 | C19 | C20 | H120 | 166.6° | 59.1° |
| H119 | C19 | C20 | H220 | 46.7° | 60.8° |
| H119 | C19 | C20 | N21 | 73.4° | 179.1° |
| H119 | C19 | C18 | C23 | 58.7° | 177.6° |
| H219 | C19 | C20 | H120 | 45.5° | 179.2° |
| H219 | C19 | C20 | H220 | 74.4° | 59.2° |
| H219 | C19 | C20 | N21 | 165.5° | 60.8° |
| H219 | C19 | C18 | C23 | 179.8° | 62.3° |
| H120 | C20 | H220 | N21 | 120.1° | 120.0° |
| H120 | C20 | N21 | C22 | 75.8° | 58.3° |
| H120 | C20 | N21 | H121 | 164.2° | 177.6° |
| H220 | C20 | N21 | C22 | 164.3° | 178.3° |
| H220 | C20 | N21 | H121 | 44.3° | 57.6° |
| C22 | N21 | C20 | H121 | 120.0° | 124.1° |
| N21 | C22 | C23 | C18 | 61.7° | 59.1° |
| N21 | C22 | C23 | H123 | 178.3° | 60.8° |
| N21 | C22 | C23 | H223 | 58.7° | 179.1° |
| C20 | N21 | C22 | C23 | 51.2° | 61.7° |
| C22 | C23 | C18 | H123 | 120.0° | 119.9° |
| C22 | C23 | C18 | H223 | 120.4° | 119.9° |
| C22 | C23 | H123 | H223 | 120.4° | 120.1° |
| C23 | C22 | N21 | H121 | 68.8° | 62.4° |
| C18 | C23 | H123 | H223 | 120.5° | 120.2° |
| C16 | C24 | C25 | H24 | 120.0° | 119.2° |
| C16 | C24 | C25 | H22 | 122.3° | 119.2° |
| C16 | C24 | H24 | H22 | 122.5° | 121.5° |
| C16 | C24 | C25 | C26 | 0.4° | 0.2° |
| C16 | C24 | C25 | H25 | 120.4° | 118.9° |
| C16 | C24 | C25 | H23 | 121.8° | 119.0° |
| C25 | C24 | H24 | H22 | 122.5° | 121.6° |
| C24 | C25 | C26 | H25 | 120.0° | 119.1° |
| C24 | C25 | C26 | H23 | 122.2° | 118.9° |
| C24 | C25 | H25 | H23 | 122.4° | 122.1° |
| C24 | C25 | C26 | N27 | 178.0° | 179.8° |
| H24 | C24 | C25 | C26 | 119.6° | 119.4° |
| H24 | C24 | C25 | H25 | 0.4° | 0.3° |
| H24 | C24 | C25 | H23 | 118.2° | 121.8° |
| C26 | C25 | H25 | H23 | 122.4° | 121.9° |
| C25 | C26 | N27 | O28 | 0.1° | 0.2° |
| C26 | C25 | C24 | H22 | 122.7° | 119.1° |
| H25 | C25 | C26 | N27 | 58.0° | 61.1° |
| H25 | C25 | C24 | H22 | 117.3° | 121.8° |
| C26 | N27 | O28 | HO28 | 144.3° | 179.9° |
| N27 | C26 | C25 | H23 | 59.8° | 60.9° |
| H22 | C24 | C25 | H23 | 0.5° | 0.3° |
