9E5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | O8 | sing | 1.35Å | 1.32Å | Aromatic |
| C9 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| O8 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.40Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.44Å | |
| N14 | C12 | sing | 1.35Å | 1.33Å | |
| C7 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C6 | C26 | sing | 1.51Å | 1.50Å | |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | S22 | sing | 1.76Å | 1.69Å | |
| N25 | S22 | sing | 1.66Å | 1.60Å | |
| O24 | S22 | doub | 1.42Å | 1.45Å | |
| S22 | O23 | doub | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N25 | H6 | sing | 0.97Å | 1.00Å | |
| N25 | H7 | sing | 0.97Å | 1.00Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C10 | 123.2° | 119.6° |
| C1 | C2 | C3 | 116.7° | 119.6° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C11 | C10 | C2 | 122.6° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.1° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C2 | C3 | 120.1° | 120.7° |
| C2 | C10 | C9 | 117.6° | 119.9° |
| C2 | C3 | C4 | 121.6° | 120.5° |
| C2 | C3 | H5 | 119.2° | 119.8° |
| C10 | C9 | O8 | 125.1° | 133.3° |
| C10 | C9 | C5 | 122.1° | 119.1° |
| C3 | C4 | C5 | 118.0° | 119.7° |
| C3 | C4 | H1 | 121.0° | 120.2° |
| C4 | C3 | H5 | 119.2° | 119.8° |
| O8 | C9 | C5 | 112.8° | 107.6° |
| C9 | O8 | C7 | 104.9° | 110.9° |
| C9 | C5 | C4 | 120.6° | 120.1° |
| C9 | C5 | C6 | 105.0° | 105.7° |
| O8 | C7 | C6 | 111.8° | 109.7° |
| O8 | C7 | C12 | 118.4° | 125.1° |
| C4 | C5 | C6 | 134.4° | 134.2° |
| C5 | C4 | H1 | 121.0° | 120.1° |
| C5 | C6 | C7 | 105.4° | 106.1° |
| C5 | C6 | C26 | 122.2° | 126.9° |
| C15 | N14 | C12 | 118.2° | 120.0° |
| N14 | C15 | C16 | 116.0° | 109.5° |
| N14 | C15 | H12 | 107.8° | 109.5° |
| N14 | C15 | H13 | 107.8° | 109.5° |
| C15 | N14 | H14 | 120.9° | 120.0° |
| N14 | C12 | C7 | 117.6° | 120.0° |
| N14 | C12 | O13 | 123.5° | 120.0° |
| C12 | N14 | H14 | 120.9° | 120.0° |
| C6 | C7 | C12 | 129.7° | 125.1° |
| C7 | C6 | C26 | 132.4° | 127.0° |
| C7 | C12 | O13 | 118.8° | 120.0° |
| C15 | C16 | C17 | 112.4° | 120.0° |
| C15 | C16 | C21 | 129.8° | 120.0° |
| C16 | C15 | H12 | 107.8° | 109.5° |
| C16 | C15 | H13 | 107.8° | 109.4° |
| C6 | C26 | H15 | 109.5° | 109.4° |
| C6 | C26 | H16 | 109.5° | 109.5° |
| C6 | C26 | H17 | 109.5° | 109.5° |
| C17 | C16 | C21 | 117.8° | 120.0° |
| C16 | C17 | C18 | 120.9° | 120.0° |
| C16 | C17 | H9 | 119.6° | 120.0° |
| C16 | C21 | C20 | 121.2° | 120.0° |
| C16 | C21 | H11 | 119.4° | 120.0° |
| C17 | C18 | C19 | 123.3° | 120.0° |
| C17 | C18 | H8 | 118.3° | 120.0° |
| C18 | C17 | H9 | 119.6° | 120.0° |
| C21 | C20 | C19 | 121.4° | 120.0° |
| C21 | C20 | H10 | 119.3° | 120.0° |
| C20 | C21 | H11 | 119.4° | 120.0° |
| C18 | C19 | C20 | 115.4° | 119.9° |
| C18 | C19 | S22 | 122.2° | 120.1° |
| C19 | C18 | H8 | 118.3° | 120.0° |
| C20 | C19 | S22 | 122.4° | 120.0° |
| C19 | C20 | H10 | 119.3° | 120.0° |
| C19 | S22 | N25 | 108.4° | 107.2° |
| C19 | S22 | O24 | 105.1° | 106.4° |
| C19 | S22 | O23 | 104.6° | 106.4° |
| N25 | S22 | O24 | 111.0° | 106.4° |
| N25 | S22 | O23 | 109.8° | 106.4° |
| S22 | N25 | H6 | 109.5° | 120.0° |
| S22 | N25 | H7 | 109.5° | 120.0° |
| O24 | S22 | O23 | 117.3° | 123.2° |
| H2 | C11 | H3 | 109.4° | 109.5° |
| H2 | C11 | H4 | 109.5° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H6 | N25 | H7 | 109.5° | 120.0° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.4° |
| H18 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C10 | C11 | 0.4° | 0.0° |
| C1 | C2 | C10 | C3 | 179.8° | 179.8° |
| C1 | C2 | C10 | C9 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 180.0° | 179.7° |
| C1 | C2 | C3 | H5 | 0.1° | 0.2° |
| C2 | C1 | H18 | H19 | 120.0° | 119.9° |
| C2 | C1 | H18 | H20 | 120.0° | 120.0° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| C11 | C10 | C2 | C9 | 179.1° | 180.0° |
| C11 | C10 | C2 | C3 | 179.8° | 179.8° |
| C11 | C10 | C9 | O8 | 0.5° | 0.0° |
| C11 | C10 | C9 | C5 | 179.8° | 180.0° |
| C10 | C11 | H2 | H3 | 120.0° | 120.1° |
| C10 | C11 | H2 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C10 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C10 | C9 | O8 | 179.6° | 180.0° |
| C2 | C10 | C9 | C5 | 1.0° | 0.0° |
| C2 | C10 | C11 | H2 | 89.5° | 90.0° |
| C2 | C10 | C11 | H3 | 150.5° | 30.0° |
| C2 | C10 | C11 | H4 | 30.5° | 150.0° |
| C10 | C2 | C3 | H5 | 179.7° | 180.0° |
| C10 | C2 | C1 | H18 | 89.9° | 90.1° |
| C10 | C2 | C1 | H19 | 150.1° | 150.0° |
| C10 | C2 | C1 | H20 | 30.1° | 29.9° |
| C3 | C2 | C10 | C9 | 0.7° | 0.2° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | H1 | 179.9° | 179.8° |
| C3 | C2 | C1 | H18 | 89.9° | 89.7° |
| C3 | C2 | C1 | H19 | 30.1° | 30.2° |
| C3 | C2 | C1 | H20 | 150.1° | 150.3° |
| C10 | C9 | O8 | C5 | 179.4° | 180.0° |
| C10 | C9 | O8 | C7 | 179.1° | 180.0° |
| C10 | C9 | C5 | C4 | 0.9° | 0.0° |
| C10 | C9 | C5 | C6 | 179.4° | 180.0° |
| C9 | C10 | C11 | H2 | 89.6° | 89.9° |
| C9 | C10 | C11 | H3 | 30.4° | 150.0° |
| C9 | C10 | C11 | H4 | 150.4° | 30.0° |
| C3 | C4 | C5 | C9 | 0.4° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 180.0° | 179.7° |
| O8 | C9 | C5 | C4 | 179.7° | 180.0° |
| O8 | C9 | C5 | C6 | 0.0° | 0.0° |
| C9 | O8 | C7 | C6 | 0.6° | 0.0° |
| C9 | O8 | C7 | C12 | 179.1° | 180.0° |
| C5 | C9 | O8 | C7 | 0.4° | 0.0° |
| C9 | C5 | C4 | C6 | 179.6° | 180.0° |
| C9 | C5 | C6 | C7 | 0.4° | 0.0° |
| C9 | C5 | C6 | C26 | 179.7° | 180.0° |
| C9 | C5 | C4 | H1 | 179.6° | 180.0° |
| O8 | C7 | C6 | C5 | 0.6° | 0.0° |
| O8 | C7 | C12 | N14 | 5.4° | 0.0° |
| O8 | C7 | C6 | C12 | 179.7° | 180.0° |
| O8 | C7 | C6 | C26 | 179.9° | 180.0° |
| O8 | C7 | C12 | O13 | 178.4° | 180.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C26 | 0.7° | 0.0° |
| C5 | C4 | C3 | H5 | 179.9° | 179.9° |
| C5 | C6 | C7 | C26 | 179.3° | 180.0° |
| C5 | C6 | C7 | C12 | 179.1° | 180.0° |
| C6 | C5 | C4 | H1 | 0.0° | 0.0° |
| C5 | C6 | C26 | H15 | 89.7° | 90.0° |
| C5 | C6 | C26 | H16 | 150.3° | 150.0° |
| C5 | C6 | C26 | H17 | 30.3° | 30.0° |
| C15 | N14 | C12 | H14 | 180.0° | 180.0° |
| C15 | N14 | C12 | C7 | 168.7° | 180.0° |
| N14 | C15 | C16 | H12 | 120.9° | 120.0° |
| N14 | C15 | C16 | H13 | 121.0° | 120.0° |
| C15 | N14 | C12 | O13 | 7.3° | 0.0° |
| N14 | C15 | C16 | C17 | 176.4° | 90.0° |
| N14 | C15 | C16 | C21 | 5.3° | 89.8° |
| N14 | C15 | H12 | H13 | 117.0° | 120.0° |
| N14 | C12 | C7 | C6 | 174.2° | 180.0° |
| N14 | C12 | C7 | O13 | 176.2° | 180.0° |
| C12 | N14 | C15 | C16 | 108.6° | 180.0° |
| C12 | N14 | C15 | H12 | 12.3° | 60.0° |
| C12 | N14 | C15 | H13 | 130.4° | 60.1° |
| C6 | C7 | C12 | O13 | 2.0° | 0.0° |
| C7 | C6 | C26 | H15 | 89.5° | 90.0° |
| C7 | C6 | C26 | H16 | 30.5° | 30.0° |
| C7 | C6 | C26 | H17 | 150.5° | 150.0° |
| C12 | C7 | C6 | C26 | 0.2° | 0.0° |
| C7 | C12 | N14 | H14 | 11.3° | 0.0° |
| C15 | C16 | C17 | C21 | 178.5° | 179.7° |
| C15 | C16 | C17 | C18 | 178.2° | 180.0° |
| C15 | C16 | C21 | C20 | 177.7° | 180.0° |
| C15 | C16 | C17 | H9 | 1.8° | 0.0° |
| C15 | C16 | C21 | H11 | 2.2° | 0.0° |
| C16 | C15 | H12 | H13 | 117.0° | 120.0° |
| C16 | C15 | N14 | H14 | 71.4° | 0.0° |
| C6 | C26 | H15 | H16 | 120.0° | 120.0° |
| C6 | C26 | H15 | H17 | 120.0° | 120.0° |
| C6 | C26 | H16 | H17 | 120.0° | 120.0° |
| O13 | C12 | N14 | H14 | 172.7° | 180.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.5° | 0.3° |
| C16 | C17 | C18 | C19 | 0.8° | 0.1° |
| C16 | C17 | C18 | H8 | 179.3° | 180.0° |
| C17 | C16 | C21 | H11 | 179.5° | 179.7° |
| C17 | C16 | C15 | H12 | 55.5° | 150.0° |
| C17 | C16 | C15 | H13 | 62.6° | 30.0° |
| C21 | C16 | C17 | C18 | 0.4° | 0.3° |
| C16 | C21 | C20 | H11 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.4° | 0.1° |
| C21 | C16 | C17 | H9 | 179.7° | 179.7° |
| C16 | C21 | C20 | H10 | 179.6° | 180.0° |
| C21 | C16 | C15 | H12 | 126.2° | 30.3° |
| C21 | C16 | C15 | H13 | 115.7° | 150.3° |
| C17 | C18 | C19 | H8 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.6° | 0.4° |
| C17 | C18 | C19 | S22 | 179.7° | 180.0° |
| C21 | C20 | C19 | C18 | 1.4° | 0.4° |
| C21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C21 | C20 | C19 | S22 | 179.9° | 180.0° |
| C18 | C19 | C20 | S22 | 178.7° | 179.6° |
| C18 | C19 | S22 | N25 | 130.1° | 90.0° |
| C18 | C19 | S22 | O24 | 11.3° | 23.5° |
| C18 | C19 | S22 | O23 | 112.8° | 156.4° |
| C19 | C18 | C17 | H9 | 179.2° | 179.9° |
| C18 | C19 | C20 | H10 | 178.6° | 179.7° |
| C20 | C19 | S22 | N25 | 51.3° | 90.3° |
| C20 | C19 | S22 | O24 | 170.1° | 156.2° |
| C20 | C19 | S22 | O23 | 65.8° | 23.2° |
| C20 | C19 | C18 | H8 | 178.4° | 179.7° |
| C19 | C20 | C21 | H11 | 179.6° | 179.9° |
| C19 | S22 | N25 | O24 | 115.0° | 113.5° |
| C19 | S22 | N25 | O23 | 113.7° | 113.5° |
| C19 | S22 | O24 | O23 | 115.7° | 122.9° |
| C19 | S22 | N25 | H6 | 180.0° | 120.0° |
| C19 | S22 | N25 | H7 | 60.0° | 60.0° |
| S22 | C19 | C18 | H8 | 0.3° | 0.1° |
| S22 | C19 | C20 | H10 | 0.1° | 0.0° |
| N25 | S22 | O24 | O23 | 127.3° | 123.0° |
| S22 | N25 | H6 | H7 | 120.0° | 179.9° |
| O24 | S22 | N25 | H6 | 65.0° | 6.5° |
| O24 | S22 | N25 | H7 | 55.0° | 173.5° |
| O23 | S22 | N25 | H6 | 66.3° | 126.5° |
| O23 | S22 | N25 | H7 | 173.7° | 53.5° |
| H1 | C4 | C3 | H5 | 0.1° | 0.2° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H8 | C18 | C17 | H9 | 0.8° | 0.0° |
| H10 | C20 | C21 | H11 | 0.5° | 0.0° |
| H12 | C15 | N14 | H14 | 167.7° | 120.0° |
| H13 | C15 | N14 | H14 | 49.6° | 120.0° |
| H15 | C26 | H16 | H17 | 120.0° | 120.0° |
| H18 | C1 | H19 | H20 | 120.0° | 120.0° |
