1JS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O32 | N31 | sing | 1.42Å | 1.41Å | |
| N31 | C29 | sing | 1.35Å | 1.36Å | |
| O30 | C29 | doub | 1.21Å | 1.23Å | |
| C29 | C18 | sing | 1.51Å | 1.50Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.52Å | |
| O23 | C22 | doub | 1.21Å | 1.21Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C18 | N17 | sing | 1.46Å | 1.49Å | |
| C22 | N24 | sing | 1.35Å | 1.36Å | |
| N17 | C15 | sing | 1.35Å | 1.37Å | |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| C15 | C12 | sing | 1.48Å | 1.48Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C14 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| O28 | C27 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | C7 | trip | 1.17Å | 1.17Å | |
| C7 | C4 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| O28 | H14 | sing | 0.97Å | 0.95Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N24 | H19 | sing | 0.97Å | 1.00Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| N31 | H24 | sing | 0.97Å | 1.00Å | |
| O32 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O32 | N31 | C29 | 120.0° | 119.9° |
| O32 | N31 | H24 | 120.0° | 120.0° |
| N31 | O32 | H25 | 109.5° | 114.0° |
| N31 | C29 | O30 | 119.8° | 120.0° |
| N31 | C29 | C18 | 118.4° | 120.0° |
| C29 | N31 | H24 | 120.0° | 120.1° |
| O30 | C29 | C18 | 121.8° | 120.0° |
| C29 | C18 | C20 | 104.2° | 109.4° |
| C29 | C18 | N17 | 112.7° | 109.5° |
| C29 | C18 | H18 | 109.2° | 109.5° |
| C21 | C20 | C18 | 113.6° | 109.4° |
| C20 | C21 | C22 | 109.7° | 109.4° |
| C21 | C20 | H8 | 108.4° | 109.5° |
| C21 | C20 | H9 | 108.4° | 109.4° |
| C20 | C21 | H10 | 109.4° | 109.5° |
| C20 | C21 | H11 | 109.4° | 109.4° |
| C20 | C18 | N17 | 112.2° | 109.5° |
| C18 | C20 | H8 | 108.4° | 109.5° |
| C18 | C20 | H9 | 108.4° | 109.5° |
| C20 | C18 | H18 | 108.9° | 109.5° |
| O23 | C22 | C21 | 119.4° | 120.1° |
| O23 | C22 | N24 | 117.5° | 120.0° |
| C21 | C22 | N24 | 123.0° | 120.0° |
| C22 | C21 | H10 | 109.4° | 109.5° |
| C22 | C21 | H11 | 109.4° | 109.5° |
| C18 | N17 | C15 | 123.5° | 120.0° |
| C18 | N17 | H17 | 118.3° | 120.0° |
| N17 | C18 | H18 | 109.4° | 109.5° |
| C22 | N24 | C25 | 124.4° | 120.0° |
| C22 | N24 | H19 | 117.8° | 120.0° |
| N17 | C15 | O16 | 121.4° | 120.0° |
| N17 | C15 | C12 | 121.3° | 120.0° |
| C15 | N17 | H17 | 118.2° | 120.0° |
| N24 | C25 | C26 | 110.1° | 109.5° |
| C25 | N24 | H19 | 117.8° | 120.0° |
| N24 | C25 | H20 | 109.3° | 109.5° |
| N24 | C25 | H21 | 109.3° | 109.5° |
| O16 | C15 | C12 | 117.3° | 120.0° |
| C15 | C12 | C13 | 120.3° | 119.9° |
| C15 | C12 | C11 | 120.9° | 120.0° |
| C25 | C26 | C27 | 111.4° | 109.4° |
| C26 | C25 | H20 | 109.3° | 109.5° |
| C26 | C25 | H21 | 109.3° | 109.5° |
| C25 | C26 | H22 | 109.0° | 109.5° |
| C25 | C26 | H23 | 109.0° | 109.4° |
| C12 | C13 | C14 | 121.3° | 120.0° |
| C13 | C12 | C11 | 118.8° | 120.1° |
| C12 | C13 | H6 | 119.4° | 120.0° |
| C13 | C14 | C9 | 120.1° | 120.0° |
| C14 | C13 | H6 | 119.3° | 120.0° |
| C13 | C14 | H7 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.5° | 120.0° |
| C12 | C11 | H5 | 120.3° | 120.0° |
| C26 | C27 | O28 | 109.0° | 109.4° |
| C26 | C27 | H12 | 109.6° | 109.5° |
| C26 | C27 | H13 | 109.6° | 109.5° |
| C27 | C26 | H22 | 109.0° | 109.5° |
| C27 | C26 | H23 | 109.0° | 109.5° |
| C14 | C9 | C10 | 118.8° | 119.9° |
| C14 | C9 | C8 | 119.8° | 120.0° |
| C9 | C14 | H7 | 120.0° | 120.0° |
| C11 | C10 | C9 | 121.5° | 120.0° |
| C11 | C10 | H4 | 119.3° | 120.0° |
| C10 | C11 | H5 | 120.2° | 120.0° |
| O28 | C27 | H12 | 109.6° | 109.5° |
| O28 | C27 | H13 | 109.6° | 109.5° |
| C27 | O28 | H14 | 109.5° | 114.0° |
| C10 | C9 | C8 | 121.3° | 120.0° |
| C9 | C10 | H4 | 119.3° | 120.0° |
| C9 | C8 | C7 | 179.1° | 180.0° |
| C8 | C7 | C4 | 178.3° | 179.9° |
| C7 | C4 | C5 | 118.2° | 120.2° |
| C7 | C4 | C3 | 122.5° | 120.1° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C5 | C4 | C3 | 119.2° | 119.6° |
| C4 | C5 | H15 | 119.9° | 120.0° |
| C5 | C6 | C1 | 120.8° | 120.2° |
| C6 | C5 | H15 | 119.9° | 120.1° |
| C5 | C6 | H16 | 119.6° | 119.9° |
| C4 | C3 | C2 | 119.2° | 119.8° |
| C4 | C3 | H3 | 120.4° | 120.1° |
| C6 | C1 | C2 | 118.9° | 120.3° |
| C6 | C1 | H1 | 120.5° | 119.9° |
| C1 | C6 | H16 | 119.6° | 119.9° |
| C3 | C2 | C1 | 121.7° | 120.2° |
| C3 | C2 | H2 | 119.1° | 119.9° |
| C2 | C3 | H3 | 120.4° | 120.1° |
| C2 | C1 | H1 | 120.6° | 119.8° |
| C1 | C2 | H2 | 119.2° | 119.9° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.4° | 109.5° |
| H20 | C25 | H21 | 109.5° | 109.5° |
| H22 | C26 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O32 | N31 | C29 | H24 | 180.0° | 179.9° |
| O32 | N31 | C29 | O30 | 1.2° | 0.0° |
| O32 | N31 | C29 | C18 | 179.9° | 180.0° |
| N31 | C29 | O30 | C18 | 178.7° | 179.9° |
| N31 | C29 | C18 | C20 | 96.3° | 60.0° |
| N31 | C29 | C18 | N17 | 141.8° | 180.0° |
| N31 | C29 | C18 | H18 | 20.0° | 60.0° |
| C29 | N31 | O32 | H25 | 0.6° | 179.9° |
| O30 | C29 | C18 | C20 | 82.5° | 120.0° |
| O30 | C29 | C18 | N17 | 39.5° | 0.1° |
| O30 | C29 | C18 | H18 | 161.3° | 120.0° |
| O30 | C29 | N31 | H24 | 178.8° | 180.0° |
| C29 | C18 | C20 | C21 | 149.1° | 175.0° |
| C29 | C18 | C20 | N17 | 122.3° | 120.0° |
| C29 | C18 | C20 | H18 | 116.4° | 120.0° |
| C29 | C18 | N17 | H18 | 121.6° | 120.0° |
| C29 | C18 | N17 | C15 | 121.3° | 85.1° |
| C29 | C18 | C20 | H8 | 90.3° | 55.0° |
| C29 | C18 | C20 | H9 | 28.5° | 65.1° |
| C29 | C18 | N17 | H17 | 58.6° | 95.0° |
| C18 | C29 | N31 | H24 | 0.1° | 0.1° |
| C21 | C20 | C18 | H8 | 120.6° | 120.0° |
| C21 | C20 | C18 | H9 | 120.6° | 120.0° |
| C20 | C21 | C22 | O23 | 39.4° | 0.0° |
| C20 | C21 | C22 | H10 | 120.0° | 120.0° |
| C20 | C21 | C22 | H11 | 120.0° | 119.9° |
| C21 | C20 | C18 | N17 | 26.8° | 65.0° |
| C20 | C21 | C22 | N24 | 142.1° | 180.0° |
| C21 | C20 | H8 | H9 | 118.1° | 120.0° |
| C20 | C21 | H10 | H11 | 119.9° | 120.0° |
| C21 | C20 | C18 | H18 | 94.5° | 55.0° |
| C18 | C20 | C21 | C22 | 105.5° | 180.0° |
| C20 | C18 | N17 | H18 | 121.0° | 120.0° |
| C20 | C18 | N17 | C15 | 121.3° | 155.0° |
| C18 | C20 | H8 | H9 | 118.1° | 120.0° |
| C18 | C20 | C21 | H10 | 14.5° | 60.0° |
| C18 | C20 | C21 | H11 | 134.5° | 60.0° |
| C20 | C18 | N17 | H17 | 58.7° | 24.9° |
| O23 | C22 | C21 | N24 | 178.5° | 180.0° |
| O23 | C22 | N24 | C25 | 179.3° | 0.0° |
| O23 | C22 | C21 | H10 | 159.5° | 120.0° |
| O23 | C22 | C21 | H11 | 80.6° | 119.9° |
| O23 | C22 | N24 | H19 | 0.7° | 179.9° |
| C21 | C22 | N24 | C25 | 2.2° | 180.0° |
| C22 | C21 | C20 | H8 | 15.1° | 60.0° |
| C22 | C21 | C20 | H9 | 133.9° | 60.0° |
| C22 | C21 | H10 | H11 | 119.9° | 120.0° |
| C21 | C22 | N24 | H19 | 177.8° | 0.0° |
| C18 | N17 | C15 | H17 | 180.0° | 179.9° |
| C18 | N17 | C15 | O16 | 0.9° | 0.1° |
| C18 | N17 | C15 | C12 | 179.9° | 180.0° |
| N17 | C18 | C20 | H8 | 147.4° | 175.0° |
| N17 | C18 | C20 | H9 | 93.8° | 54.9° |
| C22 | N24 | C25 | H19 | 180.0° | 180.0° |
| C22 | N24 | C25 | C26 | 107.0° | 180.0° |
| N24 | C22 | C21 | H10 | 22.1° | 60.0° |
| N24 | C22 | C21 | H11 | 97.9° | 60.0° |
| C22 | N24 | C25 | H20 | 13.1° | 60.0° |
| C22 | N24 | C25 | H21 | 132.9° | 60.0° |
| N17 | C15 | O16 | C12 | 179.2° | 180.0° |
| N17 | C15 | C12 | C13 | 3.2° | 0.0° |
| N17 | C15 | C12 | C11 | 177.4° | 180.0° |
| C15 | N17 | C18 | H18 | 0.3° | 35.0° |
| N24 | C25 | C26 | H20 | 120.1° | 120.0° |
| N24 | C25 | C26 | H21 | 120.1° | 120.0° |
| N24 | C25 | C26 | C27 | 144.9° | 180.0° |
| N24 | C25 | H20 | H21 | 119.7° | 120.0° |
| N24 | C25 | C26 | H22 | 24.7° | 60.0° |
| N24 | C25 | C26 | H23 | 94.8° | 60.0° |
| O16 | C15 | C12 | C13 | 176.0° | 180.0° |
| O16 | C15 | C12 | C11 | 3.3° | 0.0° |
| O16 | C15 | N17 | H17 | 179.1° | 180.0° |
| C15 | C12 | C13 | C11 | 179.4° | 180.0° |
| C15 | C12 | C13 | C14 | 179.8° | 179.7° |
| C15 | C12 | C11 | C10 | 179.6° | 180.0° |
| C15 | C12 | C11 | H5 | 0.4° | 0.0° |
| C15 | C12 | C13 | H6 | 0.2° | 0.1° |
| C12 | C15 | N17 | H17 | 0.1° | 0.1° |
| C25 | C26 | C27 | H22 | 120.3° | 120.0° |
| C25 | C26 | C27 | H23 | 120.3° | 120.0° |
| C25 | C26 | C27 | O28 | 37.4° | 180.0° |
| C25 | C26 | C27 | H12 | 157.4° | 60.0° |
| C25 | C26 | C27 | H13 | 82.5° | 60.0° |
| C26 | C25 | N24 | H19 | 73.0° | 0.0° |
| C26 | C25 | H20 | H21 | 119.7° | 120.0° |
| C25 | C26 | H22 | H23 | 119.1° | 120.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.8° |
| C12 | C13 | C14 | C9 | 0.3° | 0.5° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C13 | C12 | C11 | H5 | 179.0° | 179.9° |
| C12 | C13 | C14 | H7 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.3° |
| C13 | C14 | C9 | H7 | 180.0° | 179.5° |
| C13 | C14 | C9 | C10 | 1.2° | 0.4° |
| C13 | C14 | C9 | C8 | 179.3° | 179.8° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C12 | C11 | C10 | H4 | 179.9° | 180.0° |
| C11 | C12 | C13 | H6 | 179.2° | 179.9° |
| C26 | C27 | O28 | H12 | 120.0° | 120.0° |
| C26 | C27 | O28 | H13 | 120.0° | 120.0° |
| C26 | C27 | H12 | H13 | 120.2° | 120.0° |
| C26 | C27 | O28 | H14 | 180.0° | 180.0° |
| C27 | C26 | C25 | H20 | 95.0° | 60.0° |
| C27 | C26 | C25 | H21 | 24.9° | 60.0° |
| C27 | C26 | H22 | H23 | 119.1° | 120.0° |
| C14 | C9 | C10 | C11 | 1.0° | 0.2° |
| C14 | C9 | C10 | C8 | 178.1° | 179.8° |
| C14 | C9 | C8 | C7 | 29.6° | 54.2° |
| C14 | C9 | C10 | H4 | 179.0° | 179.8° |
| C9 | C14 | C13 | H6 | 179.7° | 179.7° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.1° | 180.0° |
| O28 | C27 | H12 | H13 | 120.2° | 120.0° |
| O28 | C27 | C26 | H22 | 82.9° | 60.0° |
| O28 | C27 | C26 | H23 | 157.7° | 60.0° |
| C10 | C9 | C8 | C7 | 148.4° | 126.1° |
| C9 | C10 | C11 | H5 | 179.9° | 180.0° |
| C10 | C9 | C14 | H7 | 178.8° | 180.0° |
| C9 | C8 | C7 | C4 | 20.7° | 171.8° |
| C8 | C9 | C10 | H4 | 1.0° | 0.0° |
| C8 | C9 | C14 | H7 | 0.7° | 0.2° |
| C8 | C7 | C4 | C5 | 9.5° | 45.7° |
| C8 | C7 | C4 | C3 | 172.8° | 134.3° |
| C7 | C4 | C5 | C3 | 177.8° | 179.9° |
| C7 | C4 | C5 | C6 | 179.4° | 179.7° |
| C7 | C4 | C3 | C2 | 178.7° | 179.9° |
| C7 | C4 | C3 | H3 | 1.3° | 0.0° |
| C7 | C4 | C5 | H15 | 0.7° | 0.1° |
| C4 | C5 | C6 | H15 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.9° | 0.4° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C5 | C4 | C3 | H3 | 178.9° | 180.0° |
| C4 | C5 | C6 | H16 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 1.6° | 0.2° |
| C5 | C6 | C1 | H16 | 180.0° | 179.6° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C5 | C6 | C1 | H1 | 179.8° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H15 | 178.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | H2 | 179.2° | 179.8° |
| C1 | C6 | C5 | H15 | 179.1° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H16 | 179.7° | 179.9° |
| H1 | C1 | C2 | H2 | 0.8° | 0.1° |
| H1 | C1 | C6 | H16 | 0.3° | 0.2° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H4 | C10 | C11 | H5 | 0.1° | 0.0° |
| H6 | C13 | C14 | H7 | 0.3° | 0.2° |
| H8 | C20 | C21 | H10 | 135.2° | 60.0° |
| H8 | C20 | C21 | H11 | 104.9° | 180.0° |
| H8 | C20 | C18 | H18 | 26.2° | 65.0° |
| H9 | C20 | C21 | H10 | 106.1° | 180.0° |
| H9 | C20 | C21 | H11 | 13.9° | 59.9° |
| H9 | C20 | C18 | H18 | 144.9° | 174.9° |
| H12 | C27 | O28 | H14 | 60.0° | 60.0° |
| H12 | C27 | C26 | H22 | 37.1° | 180.0° |
| H12 | C27 | C26 | H23 | 82.4° | 60.0° |
| H13 | C27 | O28 | H14 | 60.1° | 60.0° |
| H13 | C27 | C26 | H22 | 157.2° | 60.0° |
| H13 | C27 | C26 | H23 | 37.7° | 180.0° |
| H15 | C5 | C6 | H16 | 0.9° | 0.1° |
| H17 | N17 | C18 | H18 | 179.7° | 144.9° |
| H19 | N24 | C25 | H20 | 166.9° | 120.0° |
| H19 | N24 | C25 | H21 | 47.1° | 120.0° |
| H20 | C25 | C26 | H22 | 144.7° | 60.0° |
| H20 | C25 | C26 | H23 | 25.3° | 180.0° |
| H21 | C25 | C26 | H22 | 95.4° | 180.0° |
| H21 | C25 | C26 | H23 | 145.2° | 60.0° |
| H24 | N31 | O32 | H25 | 179.4° | 0.0° |
