4KM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C10 | sing | 1.53Å | 1.50Å | |
| C13 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | O9 | sing | 1.45Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| O9 | C7 | sing | 1.35Å | 1.38Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C24 | sing | 1.51Å | 1.50Å | |
| O25 | C24 | doub | 1.21Å | 1.22Å | |
| C24 | N22 | sing | 1.35Å | 1.40Å | |
| C14 | C4 | sing | 1.51Å | 1.49Å | |
| C14 | O15 | sing | 1.43Å | 1.41Å | |
| C7 | C5 | sing | 1.48Å | 1.48Å | |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| N22 | C19 | sing | 1.40Å | 1.42Å | |
| N22 | C23 | sing | 1.47Å | 1.44Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| F28 | C27 | sing | 1.40Å | 1.36Å | |
| C16 | O15 | sing | 1.36Å | 1.38Å | |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C27 | sing | 1.51Å | 1.48Å | |
| F30 | C27 | sing | 1.40Å | 1.36Å | |
| C27 | F29 | sing | 1.40Å | 1.36Å | |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C10 | C13 | 106.5° | 109.5° |
| C12 | C10 | O9 | 105.2° | 109.4° |
| C12 | C10 | C11 | 106.9° | 109.5° |
| C10 | C12 | H14 | 109.5° | 109.5° |
| C10 | C12 | H15 | 109.5° | 109.5° |
| C10 | C12 | H16 | 109.5° | 109.4° |
| C13 | C10 | O9 | 109.6° | 109.5° |
| C13 | C10 | C11 | 108.3° | 109.5° |
| C10 | C13 | H17 | 109.5° | 109.4° |
| C10 | C13 | H18 | 109.5° | 109.5° |
| C10 | C13 | H19 | 109.5° | 109.5° |
| O9 | C10 | C11 | 119.5° | 109.4° |
| C10 | O9 | C7 | 123.5° | 117.0° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| O9 | C7 | C5 | 114.4° | 120.0° |
| O9 | C7 | O8 | 128.6° | 120.0° |
| C21 | C20 | C19 | 121.0° | 120.0° |
| C20 | C21 | C16 | 118.8° | 120.0° |
| C21 | C20 | H4 | 119.4° | 120.0° |
| C20 | C21 | H6 | 120.6° | 120.0° |
| C20 | C19 | N22 | 120.7° | 120.0° |
| C20 | C19 | C18 | 118.3° | 120.0° |
| C19 | C20 | H4 | 119.5° | 120.0° |
| C21 | C16 | O15 | 125.4° | 120.0° |
| C21 | C16 | C17 | 121.0° | 120.0° |
| C16 | C21 | H6 | 120.6° | 120.0° |
| C26 | C24 | O25 | 117.4° | 120.0° |
| C26 | C24 | N22 | 120.9° | 120.0° |
| C24 | C26 | H8 | 109.5° | 109.5° |
| C24 | C26 | H9 | 109.5° | 109.4° |
| C24 | C26 | H10 | 109.5° | 109.5° |
| O25 | C24 | N22 | 121.7° | 120.0° |
| C24 | N22 | C19 | 131.3° | 120.0° |
| C24 | N22 | C23 | 115.8° | 120.0° |
| C4 | C14 | O15 | 103.6° | 109.5° |
| C14 | C4 | C5 | 127.8° | 120.1° |
| C14 | C4 | C3 | 113.9° | 120.1° |
| C4 | C14 | H23 | 110.9° | 109.4° |
| C4 | C14 | H24 | 110.9° | 109.5° |
| C14 | O15 | C16 | 109.5° | 117.0° |
| O15 | C14 | H23 | 110.9° | 109.5° |
| O15 | C14 | H24 | 110.9° | 109.5° |
| C5 | C7 | O8 | 116.4° | 120.0° |
| C7 | C5 | C4 | 131.5° | 120.2° |
| C7 | C5 | C6 | 109.0° | 120.1° |
| C19 | N22 | C23 | 112.9° | 120.0° |
| N22 | C19 | C18 | 120.9° | 120.0° |
| N22 | C23 | H20 | 109.5° | 109.5° |
| N22 | C23 | H21 | 109.4° | 109.5° |
| N22 | C23 | H22 | 109.5° | 109.5° |
| C5 | C4 | C3 | 118.3° | 119.9° |
| C4 | C5 | C6 | 119.5° | 119.7° |
| C4 | C3 | C2 | 121.9° | 120.1° |
| C4 | C3 | H2 | 119.1° | 119.9° |
| C5 | C6 | C1 | 121.4° | 119.9° |
| C5 | C6 | H7 | 119.3° | 120.1° |
| C19 | C18 | C17 | 121.5° | 120.0° |
| C19 | C18 | H3 | 119.3° | 120.0° |
| C3 | C2 | C1 | 119.3° | 120.3° |
| C3 | C2 | H1 | 120.4° | 119.8° |
| C2 | C3 | H2 | 119.0° | 119.9° |
| C6 | C1 | C2 | 119.5° | 120.1° |
| C6 | C1 | C27 | 119.7° | 119.9° |
| C1 | C6 | H7 | 119.3° | 120.0° |
| F28 | C27 | C1 | 111.8° | 109.5° |
| F28 | C27 | F30 | 107.1° | 109.5° |
| F28 | C27 | F29 | 107.3° | 109.5° |
| O15 | C16 | C17 | 113.5° | 120.0° |
| C16 | C17 | C18 | 119.3° | 120.0° |
| C16 | C17 | H5 | 120.3° | 120.0° |
| C2 | C1 | C27 | 120.7° | 120.0° |
| C1 | C2 | H1 | 120.3° | 119.8° |
| C1 | C27 | F30 | 113.5° | 109.5° |
| C1 | C27 | F29 | 112.1° | 109.4° |
| F30 | C27 | F29 | 104.5° | 109.5° |
| C17 | C18 | H3 | 119.2° | 120.0° |
| C18 | C17 | H5 | 120.3° | 120.0° |
| H8 | C26 | H9 | 109.4° | 109.5° |
| H8 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.4° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H16 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H17 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.4° | 109.5° |
| H20 | C23 | H22 | 109.5° | 109.4° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C10 | C13 | O9 | 113.4° | 120.0° |
| C12 | C10 | C13 | C11 | 114.6° | 120.1° |
| C12 | C10 | O9 | C11 | 120.0° | 120.0° |
| C12 | C10 | O9 | C7 | 155.3° | 60.0° |
| C12 | C10 | C11 | H11 | 180.0° | 60.0° |
| C12 | C10 | C11 | H12 | 60.0° | 180.0° |
| C12 | C10 | C11 | H13 | 60.0° | 60.1° |
| C10 | C12 | H14 | H15 | 120.0° | 120.1° |
| C10 | C12 | H14 | H16 | 120.0° | 119.9° |
| C10 | C12 | H15 | H16 | 120.0° | 120.0° |
| C12 | C10 | C13 | H17 | 180.0° | 60.0° |
| C12 | C10 | C13 | H18 | 60.0° | 180.0° |
| C12 | C10 | C13 | H19 | 60.0° | 59.9° |
| C13 | C10 | O9 | C11 | 125.9° | 120.0° |
| C13 | C10 | O9 | C7 | 90.6° | 60.0° |
| C13 | C10 | C11 | H11 | 65.7° | 180.0° |
| C13 | C10 | C11 | H12 | 174.3° | 59.9° |
| C13 | C10 | C11 | H13 | 54.4° | 60.0° |
| C13 | C10 | C12 | H14 | 180.0° | 59.9° |
| C13 | C10 | C12 | H15 | 60.0° | 180.0° |
| C13 | C10 | C12 | H16 | 60.0° | 60.0° |
| C10 | C13 | H17 | H18 | 120.0° | 120.0° |
| C10 | C13 | H17 | H19 | 120.0° | 119.9° |
| C10 | C13 | H18 | H19 | 120.0° | 120.0° |
| C10 | O9 | C7 | C5 | 144.6° | 180.0° |
| C10 | O9 | C7 | O8 | 44.5° | 0.0° |
| O9 | C10 | C11 | H11 | 60.8° | 60.0° |
| O9 | C10 | C11 | H12 | 59.2° | 60.0° |
| O9 | C10 | C11 | H13 | 179.1° | 180.0° |
| O9 | C10 | C12 | H14 | 63.6° | 60.0° |
| O9 | C10 | C12 | H15 | 56.4° | 60.0° |
| O9 | C10 | C12 | H16 | 176.4° | 180.0° |
| O9 | C10 | C13 | H17 | 66.7° | 180.0° |
| O9 | C10 | C13 | H18 | 173.3° | 60.0° |
| O9 | C10 | C13 | H19 | 53.4° | 60.0° |
| C11 | C10 | O9 | C7 | 35.3° | 180.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.0° |
| C10 | C11 | H11 | H13 | 120.0° | 120.0° |
| C10 | C11 | H12 | H13 | 120.0° | 119.9° |
| C11 | C10 | C12 | H14 | 64.4° | 180.0° |
| C11 | C10 | C12 | H15 | 175.6° | 60.0° |
| C11 | C10 | C12 | H16 | 55.6° | 60.1° |
| C11 | C10 | C13 | H17 | 65.4° | 60.1° |
| C11 | C10 | C13 | H18 | 54.6° | 60.0° |
| C11 | C10 | C13 | H19 | 174.6° | 180.0° |
| O9 | C7 | C5 | O8 | 172.0° | 179.9° |
| O9 | C7 | C5 | C4 | 41.6° | 179.6° |
| O9 | C7 | C5 | C6 | 138.9° | 0.0° |
| C21 | C20 | C19 | H4 | 180.0° | 179.1° |
| C20 | C21 | C16 | H6 | 180.0° | 179.3° |
| C21 | C20 | C19 | N22 | 178.6° | 179.5° |
| C21 | C20 | C19 | C18 | 1.1° | 0.6° |
| C20 | C21 | C16 | O15 | 179.5° | 180.0° |
| C20 | C21 | C16 | C17 | 0.1° | 0.5° |
| C19 | C20 | C21 | C16 | 0.3° | 0.8° |
| C20 | C19 | N22 | C24 | 106.5° | 68.6° |
| C20 | C19 | N22 | C18 | 177.5° | 179.9° |
| C20 | C19 | N22 | C23 | 74.1° | 111.4° |
| C20 | C19 | C18 | C17 | 1.6° | 0.0° |
| C20 | C19 | C18 | H3 | 178.4° | 179.7° |
| C19 | C20 | C21 | H6 | 179.7° | 179.9° |
| C21 | C16 | O15 | C14 | 7.1° | 180.0° |
| C21 | C16 | O15 | C17 | 179.5° | 179.5° |
| C21 | C16 | C17 | C18 | 0.6° | 0.0° |
| C16 | C21 | C20 | H4 | 179.7° | 179.9° |
| C21 | C16 | C17 | H5 | 179.4° | 180.0° |
| C26 | C24 | O25 | N22 | 179.7° | 180.0° |
| C26 | C24 | N22 | C19 | 4.2° | 175.4° |
| C26 | C24 | N22 | C23 | 175.2° | 4.6° |
| C24 | C26 | H8 | H9 | 120.0° | 119.9° |
| C24 | C26 | H8 | H10 | 120.0° | 120.1° |
| C24 | C26 | H9 | H10 | 120.0° | 120.0° |
| O25 | C24 | N22 | C19 | 175.5° | 4.5° |
| O25 | C24 | N22 | C23 | 5.1° | 175.5° |
| O25 | C24 | C26 | H8 | 0.0° | 90.0° |
| O25 | C24 | C26 | H9 | 120.0° | 30.0° |
| O25 | C24 | C26 | H10 | 120.0° | 150.0° |
| C24 | N22 | C19 | C23 | 179.4° | 180.0° |
| C24 | N22 | C19 | C18 | 76.0° | 111.4° |
| N22 | C24 | C26 | H8 | 179.7° | 90.0° |
| N22 | C24 | C26 | H9 | 59.7° | 150.0° |
| N22 | C24 | C26 | H10 | 60.3° | 30.0° |
| C24 | N22 | C23 | H20 | 180.0° | 89.9° |
| C24 | N22 | C23 | H21 | 60.0° | 150.0° |
| C24 | N22 | C23 | H22 | 60.0° | 30.0° |
| C4 | C14 | O15 | H23 | 119.1° | 120.0° |
| C4 | C14 | O15 | H24 | 119.1° | 120.0° |
| C14 | C4 | C5 | C7 | 0.5° | 0.4° |
| C14 | C4 | C5 | C3 | 179.2° | 179.8° |
| C14 | C4 | C5 | C6 | 179.0° | 180.0° |
| C14 | C4 | C3 | C2 | 179.4° | 179.8° |
| C4 | C14 | O15 | C16 | 173.9° | 180.0° |
| C14 | C4 | C3 | H2 | 0.6° | 0.2° |
| C4 | C14 | H23 | H24 | 122.7° | 120.0° |
| O15 | C14 | C4 | C5 | 60.1° | 180.0° |
| O15 | C14 | C4 | C3 | 119.2° | 0.2° |
| C14 | O15 | C16 | C17 | 173.4° | 0.5° |
| O15 | C14 | H23 | H24 | 122.7° | 120.0° |
| C7 | C5 | C4 | C6 | 179.5° | 179.6° |
| C7 | C5 | C4 | C3 | 179.7° | 179.8° |
| C7 | C5 | C6 | C1 | 179.9° | 180.0° |
| C7 | C5 | C6 | H7 | 0.1° | 0.4° |
| O8 | C7 | C5 | C4 | 146.4° | 0.4° |
| O8 | C7 | C5 | C6 | 33.1° | 180.0° |
| N22 | C19 | C18 | C17 | 179.1° | 180.0° |
| N22 | C19 | C18 | H3 | 0.9° | 0.2° |
| N22 | C19 | C20 | H4 | 1.4° | 0.4° |
| C19 | N22 | C23 | H20 | 0.5° | 90.1° |
| C19 | N22 | C23 | H21 | 120.5° | 30.0° |
| C19 | N22 | C23 | H22 | 119.5° | 150.0° |
| C23 | N22 | C19 | C18 | 103.4° | 68.6° |
| N22 | C23 | H20 | H21 | 120.0° | 120.0° |
| N22 | C23 | H20 | H22 | 120.0° | 120.0° |
| N22 | C23 | H21 | H22 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.4° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H7 | 179.7° | 180.0° |
| C5 | C4 | C14 | H23 | 179.1° | 60.0° |
| C5 | C4 | C14 | H24 | 59.0° | 60.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H1 | 179.7° | 179.8° |
| C3 | C4 | C14 | H23 | 0.1° | 119.8° |
| C3 | C4 | C14 | H24 | 121.8° | 120.2° |
| C5 | C6 | C1 | H7 | 180.0° | 179.6° |
| C5 | C6 | C1 | C2 | 0.1° | 0.4° |
| C5 | C6 | C1 | C27 | 179.9° | 179.5° |
| C19 | C18 | C17 | C16 | 1.4° | 0.3° |
| C19 | C18 | C17 | H3 | 180.0° | 179.7° |
| C18 | C19 | C20 | H4 | 179.0° | 179.7° |
| C19 | C18 | C17 | H5 | 178.7° | 179.8° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | C27 | 179.8° | 179.7° |
| C6 | C1 | C27 | F28 | 128.8° | 59.9° |
| C6 | C1 | C2 | C27 | 180.0° | 179.9° |
| C6 | C1 | C27 | F30 | 7.5° | 60.1° |
| C6 | C1 | C27 | F29 | 110.7° | 179.9° |
| C6 | C1 | C2 | H1 | 179.8° | 179.9° |
| F28 | C27 | C1 | C2 | 51.2° | 119.9° |
| F28 | C27 | C1 | F30 | 121.3° | 120.0° |
| F28 | C27 | C1 | F29 | 120.6° | 120.0° |
| F28 | C27 | F30 | F29 | 113.7° | 120.0° |
| O15 | C16 | C17 | C18 | 179.9° | 179.5° |
| O15 | C16 | C17 | H5 | 0.1° | 0.5° |
| O15 | C16 | C21 | H6 | 0.5° | 0.7° |
| C16 | O15 | C14 | H23 | 67.1° | 60.0° |
| C16 | O15 | C14 | H24 | 54.8° | 60.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | H3 | 178.6° | 180.0° |
| C17 | C16 | C21 | H6 | 179.9° | 179.8° |
| C2 | C1 | C27 | F30 | 172.5° | 120.0° |
| C2 | C1 | C27 | F29 | 69.4° | 0.0° |
| C1 | C2 | C3 | H2 | 179.7° | 179.9° |
| C2 | C1 | C6 | H7 | 179.9° | 179.9° |
| C1 | C27 | F30 | F29 | 122.5° | 120.0° |
| C27 | C1 | C2 | H1 | 0.2° | 0.0° |
| C27 | C1 | C6 | H7 | 0.1° | 0.1° |
| H1 | C2 | C3 | H2 | 0.3° | 0.3° |
| H3 | C18 | C17 | H5 | 1.3° | 0.0° |
| H4 | C20 | C21 | H6 | 0.3° | 0.8° |
| H8 | C26 | H9 | H10 | 120.0° | 120.0° |
| H11 | C11 | H12 | H13 | 120.0° | 120.0° |
| H14 | C12 | H15 | H16 | 120.0° | 120.0° |
| H17 | C13 | H18 | H19 | 120.0° | 120.0° |
| H20 | C23 | H21 | H22 | 120.0° | 120.0° |
