SRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | O23 | sing | 1.43Å | 1.44Å | |
| O23 | C13 | sing | 1.36Å | 1.39Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| O21 | C14 | sing | 1.36Å | 1.37Å | |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| O4 | C2 | doub | 1.21Å | 1.23Å | |
| C15 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C8 | sing | 1.47Å | 1.50Å | |
| N1 | N5 | sing | 1.39Å | 1.38Å | |
| C8 | C7 | sing | 1.54Å | 1.55Å | |
| N5 | C6 | doub | 1.29Å | 1.29Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | O23 | C13 | 114.8° | 117.0° |
| O23 | C24 | H12 | 109.5° | 109.5° |
| O23 | C24 | H13 | 109.5° | 109.5° |
| O23 | C24 | H14 | 109.5° | 109.5° |
| O23 | C13 | C12 | 119.9° | 120.1° |
| O23 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | C14 | 120.0° | 119.8° |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C13 | C12 | H2 | 119.7° | 120.0° |
| C13 | C14 | O21 | 116.2° | 120.1° |
| C13 | C14 | C15 | 119.3° | 119.9° |
| C12 | C11 | C10 | 119.9° | 120.1° |
| C12 | C11 | H1 | 120.1° | 120.0° |
| C11 | C12 | H2 | 119.8° | 120.0° |
| C14 | O21 | C22 | 118.0° | 117.0° |
| O21 | C14 | C15 | 124.6° | 120.1° |
| O21 | C22 | H9 | 109.5° | 109.5° |
| O21 | C22 | H10 | 109.5° | 109.4° |
| O21 | C22 | H11 | 109.5° | 109.5° |
| C14 | C15 | C10 | 120.3° | 120.0° |
| C14 | C15 | H3 | 119.9° | 120.0° |
| C11 | C10 | C15 | 120.1° | 120.2° |
| C11 | C10 | C8 | 120.8° | 119.9° |
| C10 | C11 | H1 | 120.1° | 119.9° |
| O4 | C2 | C3 | 121.8° | 120.0° |
| O4 | C2 | N1 | 122.3° | 120.0° |
| C15 | C10 | C8 | 119.1° | 119.9° |
| C10 | C15 | H3 | 119.9° | 120.0° |
| C10 | C8 | N1 | 116.0° | 110.6° |
| C10 | C8 | C7 | 114.7° | 110.6° |
| C10 | C8 | H20 | 108.1° | 110.5° |
| C3 | C2 | N1 | 115.9° | 120.0° |
| C2 | C3 | H15 | 109.5° | 109.5° |
| C2 | C3 | H16 | 109.4° | 109.5° |
| C2 | C3 | H17 | 109.5° | 109.5° |
| C2 | N1 | C8 | 126.3° | 125.5° |
| C2 | N1 | N5 | 121.0° | 125.6° |
| C8 | N1 | N5 | 112.7° | 108.9° |
| N1 | C8 | C7 | 101.4° | 103.5° |
| N1 | C8 | H20 | 108.4° | 110.8° |
| N1 | N5 | C6 | 109.4° | 114.1° |
| C8 | C7 | C6 | 102.9° | 103.9° |
| C8 | C7 | H18 | 111.1° | 110.5° |
| C8 | C7 | H19 | 111.1° | 110.7° |
| C7 | C8 | H20 | 107.7° | 110.6° |
| N5 | C6 | C7 | 113.6° | 109.5° |
| N5 | C6 | C9 | 120.5° | 125.3° |
| C7 | C6 | C9 | 125.9° | 125.2° |
| C6 | C7 | H18 | 111.1° | 110.5° |
| C6 | C7 | H19 | 111.1° | 110.5° |
| C6 | C9 | C20 | 120.4° | 120.1° |
| C6 | C9 | C16 | 120.6° | 120.2° |
| C20 | C9 | C16 | 119.0° | 119.7° |
| C9 | C20 | C19 | 120.4° | 119.8° |
| C9 | C20 | H8 | 119.8° | 120.1° |
| C9 | C16 | C17 | 120.6° | 119.9° |
| C9 | C16 | H4 | 119.7° | 120.1° |
| C20 | C19 | C18 | 120.1° | 120.2° |
| C20 | C19 | H7 | 120.0° | 119.9° |
| C19 | C20 | H8 | 119.8° | 120.1° |
| C16 | C17 | C18 | 120.0° | 120.2° |
| C17 | C16 | H4 | 119.7° | 120.1° |
| C16 | C17 | H5 | 120.0° | 119.9° |
| C19 | C18 | C17 | 120.0° | 120.3° |
| C19 | C18 | H6 | 120.0° | 119.9° |
| C18 | C19 | H7 | 119.9° | 119.9° |
| C18 | C17 | H5 | 120.0° | 119.9° |
| C17 | C18 | H6 | 120.0° | 119.9° |
| H9 | C22 | H10 | 109.4° | 109.4° |
| H9 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.4° | 109.4° |
| H12 | C24 | H14 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H15 | C3 | H17 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.4° |
| H18 | C7 | H19 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | O23 | C13 | C12 | 8.1° | 0.0° |
| C24 | O23 | C13 | C14 | 172.1° | 180.0° |
| O23 | C24 | H12 | H13 | 120.0° | 120.0° |
| O23 | C24 | H12 | H14 | 120.0° | 120.0° |
| O23 | C24 | H13 | H14 | 120.0° | 120.1° |
| O23 | C13 | C12 | C14 | 179.8° | 180.0° |
| O23 | C13 | C12 | C11 | 180.0° | 180.0° |
| O23 | C13 | C14 | O21 | 0.1° | 0.0° |
| O23 | C13 | C14 | C15 | 179.9° | 179.7° |
| O23 | C13 | C12 | H2 | 0.0° | 0.0° |
| C13 | O23 | C24 | H12 | 180.0° | 60.0° |
| C13 | O23 | C24 | H13 | 60.0° | 60.0° |
| C13 | O23 | C24 | H14 | 60.0° | 179.9° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | O21 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H1 | 179.5° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | O21 | C15 | 180.0° | 179.7° |
| C13 | C14 | O21 | C22 | 170.8° | 180.0° |
| C13 | C14 | C15 | C10 | 0.2° | 0.6° |
| C14 | C13 | C12 | H2 | 179.8° | 180.0° |
| C13 | C14 | C15 | H3 | 179.8° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.6° | 0.3° |
| C12 | C11 | C10 | C8 | 179.8° | 180.0° |
| O21 | C14 | C15 | C10 | 179.8° | 179.7° |
| O21 | C14 | C15 | H3 | 0.2° | 0.3° |
| C14 | O21 | C22 | H9 | 180.0° | 180.0° |
| C14 | O21 | C22 | H10 | 60.0° | 60.1° |
| C14 | O21 | C22 | H11 | 60.0° | 60.0° |
| C22 | O21 | C14 | C15 | 9.3° | 0.4° |
| O21 | C22 | H9 | H10 | 120.0° | 119.9° |
| O21 | C22 | H9 | H11 | 120.0° | 120.0° |
| O21 | C22 | H10 | H11 | 120.0° | 120.0° |
| C14 | C15 | C10 | C11 | 0.5° | 0.6° |
| C14 | C15 | C10 | H3 | 180.0° | 179.4° |
| C14 | C15 | C10 | C8 | 179.7° | 179.7° |
| C11 | C10 | C15 | C8 | 179.2° | 179.7° |
| C11 | C10 | C8 | N1 | 95.7° | 34.1° |
| C11 | C10 | C8 | C7 | 146.5° | 80.0° |
| C10 | C11 | C12 | H2 | 179.5° | 180.0° |
| C11 | C10 | C15 | H3 | 179.5° | 180.0° |
| C11 | C10 | C8 | H20 | 26.3° | 157.2° |
| O4 | C2 | C3 | N1 | 178.6° | 180.0° |
| O4 | C2 | N1 | C8 | 0.1° | 0.0° |
| O4 | C2 | N1 | N5 | 179.1° | 179.7° |
| O4 | C2 | C3 | H15 | 0.0° | 90.0° |
| O4 | C2 | C3 | H16 | 120.0° | 30.0° |
| O4 | C2 | C3 | H17 | 120.0° | 150.0° |
| C15 | C10 | C8 | N1 | 85.1° | 145.6° |
| C15 | C10 | C8 | C7 | 32.7° | 100.3° |
| C15 | C10 | C11 | H1 | 179.4° | 179.7° |
| C15 | C10 | C8 | H20 | 153.0° | 22.5° |
| C10 | C8 | N1 | C2 | 55.1° | 61.5° |
| C10 | C8 | N1 | C7 | 124.9° | 118.5° |
| C10 | C8 | N1 | H20 | 121.8° | 122.9° |
| C10 | C8 | N1 | N5 | 125.8° | 118.8° |
| C10 | C8 | C7 | H20 | 120.5° | 122.8° |
| C10 | C8 | C7 | C6 | 126.5° | 118.5° |
| C8 | C10 | C11 | H1 | 0.2° | 0.0° |
| C8 | C10 | C15 | H3 | 0.3° | 0.3° |
| C10 | C8 | C7 | H18 | 7.6° | 122.9° |
| C10 | C8 | C7 | H19 | 114.6° | 0.2° |
| C3 | C2 | N1 | C8 | 178.5° | 180.0° |
| C3 | C2 | N1 | N5 | 0.5° | 0.3° |
| C2 | C3 | H15 | H16 | 120.0° | 120.0° |
| C2 | C3 | H15 | H17 | 120.0° | 120.0° |
| C2 | C3 | H16 | H17 | 120.0° | 120.0° |
| C2 | N1 | C8 | N5 | 179.1° | 179.7° |
| C2 | N1 | C8 | C7 | 179.9° | 180.0° |
| C2 | N1 | N5 | C6 | 179.7° | 179.8° |
| N1 | C2 | C3 | H15 | 178.6° | 90.0° |
| N1 | C2 | C3 | H16 | 61.4° | 150.0° |
| N1 | C2 | C3 | H17 | 58.6° | 30.0° |
| C2 | N1 | C8 | H20 | 66.7° | 61.4° |
| N1 | C8 | C7 | H20 | 113.8° | 118.7° |
| C8 | N1 | N5 | C6 | 0.6° | 0.5° |
| N1 | C8 | C7 | C6 | 0.7° | 0.0° |
| N1 | C8 | C7 | H18 | 118.2° | 118.6° |
| N1 | C8 | C7 | H19 | 119.7° | 118.7° |
| N5 | N1 | C8 | C7 | 0.8° | 0.3° |
| N1 | N5 | C6 | C7 | 0.0° | 0.5° |
| N1 | N5 | C6 | C9 | 179.7° | 179.8° |
| N5 | N1 | C8 | H20 | 112.4° | 118.3° |
| C8 | C7 | C6 | N5 | 0.5° | 0.3° |
| C8 | C7 | C6 | H18 | 118.9° | 118.6° |
| C8 | C7 | C6 | H19 | 118.9° | 118.8° |
| C8 | C7 | C6 | C9 | 179.8° | 180.0° |
| C8 | C7 | H18 | H19 | 123.0° | 122.8° |
| N5 | C6 | C7 | C9 | 179.7° | 179.7° |
| N5 | C6 | C9 | C20 | 123.9° | 0.4° |
| N5 | C6 | C9 | C16 | 55.4° | 179.8° |
| N5 | C6 | C7 | H18 | 118.4° | 118.3° |
| N5 | C6 | C7 | H19 | 119.4° | 119.0° |
| C7 | C6 | C9 | C20 | 55.8° | 180.0° |
| C7 | C6 | C9 | C16 | 124.9° | 0.6° |
| C6 | C7 | H18 | H19 | 123.0° | 122.7° |
| C6 | C7 | C8 | H20 | 113.0° | 118.7° |
| C6 | C9 | C20 | C16 | 179.3° | 179.4° |
| C6 | C9 | C20 | C19 | 179.6° | 180.0° |
| C6 | C9 | C16 | C17 | 179.5° | 180.0° |
| C6 | C9 | C16 | H4 | 0.5° | 0.3° |
| C6 | C9 | C20 | H8 | 0.4° | 0.3° |
| C9 | C6 | C7 | H18 | 61.3° | 61.4° |
| C9 | C6 | C7 | H19 | 60.9° | 61.3° |
| C9 | C20 | C19 | H8 | 180.0° | 179.7° |
| C20 | C9 | C16 | C17 | 0.2° | 0.6° |
| C9 | C20 | C19 | C18 | 0.3° | 0.3° |
| C20 | C9 | C16 | H4 | 179.8° | 179.7° |
| C9 | C20 | C19 | H7 | 179.8° | 179.7° |
| C16 | C9 | C20 | C19 | 0.3° | 0.6° |
| C9 | C16 | C17 | H4 | 180.0° | 179.7° |
| C9 | C16 | C17 | C18 | 0.1° | 0.3° |
| C9 | C16 | C17 | H5 | 179.9° | 179.7° |
| C16 | C9 | C20 | H8 | 179.7° | 179.7° |
| C20 | C19 | C18 | H7 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H6 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C19 | C18 | C17 | H6 | 180.0° | 180.0° |
| C19 | C18 | C17 | H5 | 179.9° | 179.9° |
| C18 | C19 | C20 | H8 | 179.8° | 180.0° |
| C18 | C17 | C16 | H4 | 179.9° | 180.0° |
| C17 | C18 | C19 | H7 | 179.9° | 180.0° |
| H1 | C11 | C12 | H2 | 0.5° | 0.0° |
| H4 | C16 | C17 | H5 | 0.1° | 0.0° |
| H5 | C17 | C18 | H6 | 0.0° | 0.0° |
| H6 | C18 | C19 | H7 | 0.1° | 0.0° |
| H7 | C19 | C20 | H8 | 0.2° | 0.0° |
| H9 | C22 | H10 | H11 | 120.0° | 120.1° |
| H12 | C24 | H13 | H14 | 120.0° | 120.0° |
| H15 | C3 | H16 | H17 | 120.0° | 120.0° |
| H18 | C7 | C8 | H20 | 128.0° | 0.1° |
| H19 | C7 | C8 | H20 | 5.9° | 122.6° |
