SR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C6 | sing | 1.47Å | 1.46Å | Aromatic |
| C17 | N1 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | N2 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.78Å | |
| C15 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| O | C5 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| N1 | S | sing | 1.66Å | 1.67Å | |
| N1 | C7 | sing | 1.35Å | 1.40Å | Aromatic |
| C5 | N | sing | 1.35Å | 1.34Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| O3 | C23 | doub | 1.21Å | 1.22Å | |
| N | C4 | sing | 1.46Å | 1.45Å | |
| C23 | O4 | sing | 1.34Å | 1.31Å | |
| C23 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 120.8° | 120.3° |
| C20 | C19 | C18 | 120.8° | 120.6° |
| C19 | C20 | H20 | 119.6° | 119.9° |
| C20 | C19 | H19 | 119.6° | 119.7° |
| C20 | C21 | C22 | 119.7° | 119.7° |
| C20 | C21 | H21 | 120.2° | 120.2° |
| C21 | C20 | H20 | 119.6° | 119.8° |
| C19 | C18 | C17 | 118.3° | 120.0° |
| C18 | C19 | H19 | 119.6° | 119.7° |
| C19 | C18 | H18 | 120.8° | 120.0° |
| C10 | C11 | C12 | 120.7° | 119.6° |
| C11 | C10 | C9 | 120.7° | 120.8° |
| C10 | C11 | H14 | 119.6° | 120.2° |
| C11 | C10 | H13 | 119.6° | 119.5° |
| C11 | C12 | C13 | 124.0° | 121.4° |
| C11 | C12 | C16 | 119.3° | 119.6° |
| C12 | C11 | H14 | 119.7° | 120.2° |
| C21 | C22 | C17 | 118.7° | 120.1° |
| C21 | C22 | C6 | 133.7° | 134.0° |
| C22 | C21 | H21 | 120.1° | 120.2° |
| C18 | C17 | C22 | 121.7° | 119.3° |
| C18 | C17 | N1 | 131.2° | 133.2° |
| C17 | C18 | H18 | 120.9° | 120.0° |
| C12 | C13 | C14 | 120.2° | 118.1° |
| C13 | C12 | C16 | 116.7° | 119.0° |
| C12 | C13 | H15 | 119.9° | 120.9° |
| C13 | C14 | C15 | 118.8° | 120.0° |
| C13 | C14 | H16 | 120.6° | 120.1° |
| C14 | C13 | H15 | 119.9° | 120.9° |
| C10 | C9 | C8 | 120.4° | 121.1° |
| C9 | C10 | H13 | 119.6° | 119.6° |
| C10 | C9 | H12 | 119.8° | 119.4° |
| C12 | C16 | C8 | 117.7° | 119.1° |
| C12 | C16 | N2 | 122.6° | 119.8° |
| C14 | C15 | N2 | 124.3° | 121.7° |
| C14 | C15 | H17 | 117.8° | 119.1° |
| C15 | C14 | H16 | 120.6° | 120.0° |
| C17 | C22 | C6 | 107.6° | 105.8° |
| C22 | C17 | N1 | 107.1° | 107.5° |
| C22 | C6 | C5 | 125.6° | 126.8° |
| C22 | C6 | C7 | 106.8° | 106.5° |
| C17 | N1 | S | 127.6° | 124.8° |
| C17 | N1 | C7 | 108.3° | 110.4° |
| C9 | C8 | C16 | 121.1° | 119.7° |
| C9 | C8 | S | 116.9° | 120.2° |
| C8 | C9 | H12 | 119.8° | 119.4° |
| C8 | C16 | N2 | 119.6° | 121.1° |
| C16 | C8 | S | 121.9° | 120.1° |
| C16 | N2 | C15 | 117.4° | 121.3° |
| C8 | S | N1 | 105.3° | 107.2° |
| C8 | S | O2 | 109.5° | 106.5° |
| C8 | S | O1 | 108.8° | 106.4° |
| N2 | C15 | H17 | 117.9° | 119.1° |
| O | C5 | C6 | 121.2° | 120.0° |
| O | C5 | N | 122.9° | 120.0° |
| C5 | C6 | C7 | 127.5° | 126.7° |
| C6 | C5 | N | 115.9° | 120.0° |
| C6 | C7 | N1 | 110.2° | 109.7° |
| C6 | C7 | H11 | 124.9° | 125.1° |
| S | N1 | C7 | 124.1° | 124.8° |
| N1 | S | O2 | 106.0° | 106.4° |
| N1 | S | O1 | 106.2° | 106.4° |
| N1 | C7 | H11 | 124.9° | 125.1° |
| C5 | N | C4 | 122.0° | 120.0° |
| C5 | N | H10 | 119.0° | 119.9° |
| O2 | S | O1 | 120.1° | 123.1° |
| O3 | C23 | O4 | 124.3° | 120.0° |
| O3 | C23 | C4 | 122.4° | 120.0° |
| N | C4 | C23 | 110.4° | 109.5° |
| N | C4 | C3 | 110.0° | 109.5° |
| N | C4 | H9 | 108.9° | 109.4° |
| C4 | N | H10 | 119.0° | 120.0° |
| O4 | C23 | C4 | 113.3° | 120.0° |
| C23 | O4 | H22 | 109.5° | 117.0° |
| C23 | C4 | C3 | 111.7° | 109.5° |
| C23 | C4 | H9 | 108.0° | 109.5° |
| C4 | C3 | C1 | 116.1° | 109.5° |
| C3 | C4 | H9 | 107.8° | 109.5° |
| C4 | C3 | H7 | 107.8° | 109.5° |
| C4 | C3 | H8 | 107.8° | 109.5° |
| C3 | C1 | C | 111.2° | 109.5° |
| C3 | C1 | C2 | 111.1° | 109.5° |
| C1 | C3 | H7 | 107.8° | 109.5° |
| C1 | C3 | H8 | 107.8° | 109.4° |
| C3 | C1 | H3 | 107.9° | 109.5° |
| C | C1 | C2 | 110.6° | 109.4° |
| C | C1 | H3 | 107.9° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 107.9° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.4° |
| H | C | H1 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 179.6° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.2° | 0.0° |
| C20 | C21 | C22 | C6 | 179.0° | 179.9° |
| C21 | C20 | C19 | H19 | 179.7° | 180.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.2° | 0.0° |
| C19 | C18 | C17 | N1 | 179.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.7° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C11 | C10 | C9 | H13 | 180.0° | 179.8° |
| C10 | C11 | C12 | C16 | 0.0° | 0.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.5° |
| C11 | C10 | C9 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 179.6° | 179.9° |
| C11 | C12 | C13 | C14 | 179.7° | 179.9° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C11 | C12 | C16 | C8 | 0.3° | 0.0° |
| C11 | C12 | C16 | N2 | 179.9° | 179.9° |
| C11 | C12 | C13 | H15 | 0.3° | 0.1° |
| C12 | C11 | C10 | H13 | 179.8° | 179.9° |
| C21 | C22 | C17 | C18 | 0.1° | 0.0° |
| C21 | C22 | C17 | C6 | 179.4° | 179.9° |
| C21 | C22 | C17 | N1 | 179.5° | 180.0° |
| C21 | C22 | C6 | C5 | 1.4° | 0.1° |
| C21 | C22 | C6 | C7 | 179.6° | 179.8° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| C18 | C17 | C22 | N1 | 179.4° | 180.0° |
| C18 | C17 | C22 | C6 | 179.3° | 179.9° |
| C18 | C17 | N1 | S | 1.8° | 0.0° |
| C18 | C17 | N1 | C7 | 179.5° | 179.8° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C16 | C8 | 179.4° | 180.0° |
| C13 | C12 | C16 | N2 | 0.3° | 0.0° |
| C12 | C13 | C14 | H16 | 179.9° | 180.0° |
| C13 | C12 | C11 | H14 | 0.3° | 0.3° |
| C14 | C13 | C12 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | N2 | 0.0° | 0.0° |
| C13 | C14 | C15 | H17 | 179.9° | 180.0° |
| C10 | C9 | C8 | H12 | 180.0° | 179.5° |
| C10 | C9 | C8 | C16 | 0.3° | 0.5° |
| C10 | C9 | C8 | S | 179.2° | 179.7° |
| C9 | C10 | C11 | H14 | 179.8° | 180.0° |
| C12 | C16 | C8 | C9 | 0.5° | 0.3° |
| C12 | C16 | C8 | N2 | 179.6° | 179.9° |
| C12 | C16 | C8 | S | 179.0° | 180.0° |
| C12 | C16 | N2 | C15 | 0.3° | 0.1° |
| C16 | C12 | C13 | H15 | 179.9° | 180.0° |
| C16 | C12 | C11 | H14 | 180.0° | 179.7° |
| C14 | C15 | N2 | C16 | 0.2° | 0.1° |
| C14 | C15 | N2 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H15 | 179.9° | 180.0° |
| C17 | C22 | C6 | C5 | 177.9° | 180.0° |
| C17 | C22 | C6 | C7 | 0.3° | 0.3° |
| C22 | C17 | N1 | S | 178.9° | 179.9° |
| C22 | C17 | N1 | C7 | 0.2° | 0.2° |
| C17 | C22 | C21 | H21 | 179.7° | 180.0° |
| C22 | C17 | C18 | H18 | 179.8° | 180.0° |
| C6 | C22 | C17 | N1 | 0.1° | 0.0° |
| C22 | C6 | C5 | O | 70.5° | 0.3° |
| C22 | C6 | C5 | C7 | 177.8° | 179.6° |
| C22 | C6 | C7 | N1 | 0.4° | 0.4° |
| C22 | C6 | C5 | N | 109.2° | 179.7° |
| C6 | C22 | C21 | H21 | 1.0° | 0.0° |
| C22 | C6 | C7 | H11 | 179.5° | 179.8° |
| C17 | N1 | S | C8 | 61.0° | 65.0° |
| C17 | N1 | C7 | C6 | 0.4° | 0.4° |
| C17 | N1 | S | C7 | 178.5° | 179.8° |
| C17 | N1 | S | O2 | 55.0° | 178.6° |
| C17 | N1 | S | O1 | 176.2° | 48.6° |
| N1 | C17 | C18 | H18 | 1.0° | 0.0° |
| C17 | N1 | C7 | H11 | 179.6° | 179.8° |
| C9 | C8 | C16 | S | 179.5° | 179.7° |
| C9 | C8 | C16 | N2 | 179.9° | 179.7° |
| C9 | C8 | S | N1 | 118.3° | 114.7° |
| C9 | C8 | S | O2 | 4.8° | 131.7° |
| C9 | C8 | S | O1 | 128.2° | 1.2° |
| C8 | C9 | C10 | H13 | 180.0° | 179.7° |
| C8 | C16 | N2 | C15 | 179.3° | 180.0° |
| C16 | C8 | S | N1 | 61.2° | 65.0° |
| C16 | C8 | S | O2 | 174.7° | 48.5° |
| C16 | C8 | S | O1 | 52.3° | 178.5° |
| C16 | C8 | C9 | H12 | 179.7° | 180.0° |
| N2 | C16 | C8 | S | 0.6° | 0.1° |
| C16 | N2 | C15 | H17 | 179.8° | 180.0° |
| C8 | S | N1 | O2 | 116.0° | 113.6° |
| C8 | S | N1 | O1 | 115.2° | 113.5° |
| C8 | S | N1 | C7 | 120.5° | 115.2° |
| C8 | S | O2 | O1 | 126.8° | 123.0° |
| S | C8 | C9 | H12 | 0.8° | 0.3° |
| N2 | C15 | C14 | H16 | 180.0° | 180.0° |
| O | C5 | C6 | N | 179.6° | 180.0° |
| O | C5 | C6 | C7 | 107.3° | 179.9° |
| O | C5 | N | C4 | 0.4° | 0.0° |
| O | C5 | N | H10 | 179.6° | 180.0° |
| C5 | C6 | C7 | N1 | 177.7° | 179.9° |
| C6 | C5 | N | C4 | 179.2° | 180.0° |
| C6 | C5 | N | H10 | 0.8° | 0.0° |
| C5 | C6 | C7 | H11 | 2.3° | 0.1° |
| C6 | C7 | N1 | S | 179.2° | 179.8° |
| C6 | C7 | N1 | H11 | 180.0° | 179.8° |
| C7 | C6 | C5 | N | 73.1° | 0.0° |
| N1 | S | O2 | O1 | 120.1° | 122.9° |
| S | N1 | C7 | H11 | 0.8° | 0.1° |
| C7 | N1 | S | O2 | 123.5° | 1.6° |
| C7 | N1 | S | O1 | 5.3° | 131.2° |
| C5 | N | C4 | H10 | 180.0° | 180.0° |
| C5 | N | C4 | C23 | 114.5° | 85.0° |
| C5 | N | C4 | C3 | 121.7° | 155.0° |
| C5 | N | C4 | H9 | 3.8° | 35.0° |
| O3 | C23 | C4 | N | 140.7° | 0.1° |
| O3 | C23 | O4 | C4 | 178.9° | 179.8° |
| O3 | C23 | C4 | C3 | 96.6° | 119.9° |
| O3 | C23 | O4 | H22 | 0.0° | 0.0° |
| O3 | C23 | C4 | H9 | 21.8° | 120.0° |
| N | C4 | C23 | O4 | 38.2° | 179.7° |
| N | C4 | C23 | C3 | 122.7° | 120.0° |
| N | C4 | C23 | H9 | 118.9° | 120.0° |
| N | C4 | C3 | H9 | 118.6° | 120.0° |
| N | C4 | C3 | C1 | 179.1° | 63.3° |
| N | C4 | C3 | H7 | 58.2° | 56.6° |
| N | C4 | C3 | H8 | 59.9° | 176.7° |
| O4 | C23 | C4 | C3 | 84.5° | 60.3° |
| O4 | C23 | C4 | H9 | 157.1° | 59.8° |
| C23 | C4 | C3 | H9 | 118.5° | 120.0° |
| C23 | C4 | C3 | C1 | 57.9° | 176.6° |
| C4 | C23 | O4 | H22 | 178.9° | 179.8° |
| C23 | C4 | C3 | H7 | 178.9° | 63.4° |
| C23 | C4 | C3 | H8 | 63.0° | 56.7° |
| C23 | C4 | N | H10 | 65.5° | 95.0° |
| C4 | C3 | C1 | H7 | 120.9° | 120.0° |
| C4 | C3 | C1 | H8 | 120.9° | 120.0° |
| C4 | C3 | C1 | C | 76.9° | 65.9° |
| C4 | C3 | C1 | C2 | 159.4° | 174.2° |
| C4 | C3 | H7 | H8 | 117.0° | 120.0° |
| C4 | C3 | C1 | H3 | 41.3° | 54.2° |
| C3 | C4 | N | H10 | 58.2° | 25.0° |
| C3 | C1 | C | C2 | 124.0° | 120.0° |
| C3 | C1 | C | H3 | 118.1° | 120.1° |
| C3 | C1 | C2 | H3 | 118.1° | 120.0° |
| C1 | C3 | C4 | H9 | 60.6° | 56.6° |
| C1 | C3 | H7 | H8 | 117.0° | 120.0° |
| C3 | C1 | C2 | H5 | 180.0° | 57.2° |
| C3 | C1 | C2 | H4 | 60.0° | 177.3° |
| C3 | C1 | C2 | H6 | 60.0° | 62.7° |
| C3 | C1 | C | H | 180.0° | 60.0° |
| C3 | C1 | C | H2 | 60.0° | 180.0° |
| C3 | C1 | C | H1 | 60.0° | 59.9° |
| C | C1 | C2 | H3 | 117.9° | 120.0° |
| C | C1 | C3 | H7 | 44.1° | 174.1° |
| C | C1 | C3 | H8 | 162.2° | 54.1° |
| C | C1 | C2 | H5 | 56.0° | 62.8° |
| C | C1 | C2 | H4 | 64.1° | 57.2° |
| C | C1 | C2 | H6 | 176.0° | 177.2° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C2 | C1 | C3 | H7 | 79.7° | 54.1° |
| C2 | C1 | C3 | H8 | 38.5° | 65.9° |
| C1 | C2 | H5 | H4 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | C | H | 56.0° | 180.0° |
| C2 | C1 | C | H2 | 176.0° | 60.0° |
| C2 | C1 | C | H1 | 64.0° | 60.1° |
| H9 | C4 | C3 | H7 | 60.4° | 176.6° |
| H9 | C4 | C3 | H8 | 178.5° | 63.3° |
| H9 | C4 | N | H10 | 176.2° | 145.0° |
| H7 | C3 | C1 | H3 | 162.2° | 65.8° |
| H8 | C3 | C1 | H3 | 79.6° | 174.2° |
| H3 | C1 | C2 | H5 | 61.9° | 177.2° |
| H3 | C1 | C2 | H4 | 178.0° | 62.7° |
| H3 | C1 | C2 | H6 | 58.1° | 57.3° |
| H3 | C1 | C | H | 61.9° | 60.0° |
| H3 | C1 | C | H2 | 58.1° | 59.9° |
| H3 | C1 | C | H1 | 178.1° | 180.0° |
| H5 | C2 | H4 | H6 | 120.0° | 119.9° |
| H | C | H2 | H1 | 120.0° | 119.9° |
| H21 | C21 | C20 | H20 | 0.1° | 0.0° |
| H20 | C20 | C19 | H19 | 0.3° | 0.1° |
| H19 | C19 | C18 | H18 | 0.4° | 0.1° |
| H17 | C15 | C14 | H16 | 0.0° | 0.0° |
| H16 | C14 | C13 | H15 | 0.1° | 0.0° |
| H14 | C11 | C10 | H13 | 0.2° | 0.2° |
| H13 | C10 | C9 | H12 | 0.0° | 0.2° |
