4KT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O1 | sing | 1.43Å | 1.43Å | |
| O3 | C21 | sing | 1.43Å | 1.42Å | |
| O3 | C22 | sing | 1.43Å | 1.41Å | |
| C5 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C23 | sing | 1.53Å | 1.57Å | |
| C22 | C20 | sing | 1.53Å | 1.58Å | |
| O1 | C6 | sing | 1.36Å | 1.40Å | |
| C6 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C23 | N2 | sing | 1.47Å | 1.45Å | |
| C1 | C12 | sing | 1.43Å | 1.47Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C17 | sing | 1.40Å | 1.43Å | |
| C12 | N4 | trip | 1.14Å | 1.17Å | |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.52Å | |
| C17 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.45Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.40Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | N3 | sing | 1.40Å | 1.47Å | |
| O2 | C24 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.39Å | 1.45Å | |
| C9 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| N3 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O1 | C6 | 122.5° | 117.0° |
| O1 | C13 | H19 | 109.5° | 109.5° |
| O1 | C13 | H20 | 109.5° | 109.5° |
| O1 | C13 | H21 | 109.5° | 109.5° |
| C21 | O3 | C22 | 105.4° | 113.7° |
| O3 | C21 | C23 | 113.9° | 109.2° |
| O3 | C21 | H5 | 108.3° | 109.5° |
| O3 | C21 | H6 | 108.3° | 109.5° |
| O3 | C22 | C20 | 111.1° | 109.2° |
| O3 | C22 | H3 | 109.1° | 109.5° |
| O3 | C22 | H4 | 109.1° | 109.5° |
| C3 | C5 | C6 | 123.9° | 120.2° |
| C5 | C3 | C1 | 121.5° | 120.1° |
| C5 | C3 | H10 | 119.3° | 119.9° |
| C3 | C5 | H12 | 118.0° | 119.9° |
| C5 | C6 | O1 | 120.2° | 120.0° |
| C5 | C6 | C4 | 117.3° | 120.1° |
| C6 | C5 | H12 | 118.1° | 119.9° |
| C3 | C1 | C12 | 124.5° | 120.0° |
| C3 | C1 | C2 | 113.0° | 119.9° |
| C1 | C3 | H10 | 119.2° | 119.9° |
| C21 | C23 | N2 | 114.5° | 109.3° |
| C23 | C21 | H5 | 108.4° | 109.5° |
| C23 | C21 | H6 | 108.4° | 109.5° |
| C21 | C23 | H22 | 108.2° | 109.5° |
| C21 | C23 | H23 | 108.2° | 109.5° |
| C22 | C20 | N2 | 117.6° | 109.3° |
| C20 | C22 | H3 | 109.0° | 109.5° |
| C20 | C22 | H4 | 109.1° | 109.5° |
| C22 | C20 | H7 | 107.4° | 109.5° |
| C22 | C20 | H8 | 107.4° | 109.5° |
| O1 | C6 | C4 | 122.5° | 120.0° |
| C6 | C4 | C2 | 115.7° | 119.8° |
| C6 | C4 | C8 | 123.2° | 120.1° |
| C23 | N2 | C20 | 111.4° | 110.7° |
| C23 | N2 | C17 | 119.2° | 111.0° |
| N2 | C23 | H22 | 108.2° | 109.5° |
| N2 | C23 | H23 | 108.2° | 109.5° |
| C12 | C1 | C2 | 122.5° | 120.0° |
| C1 | C12 | N4 | 178.5° | 180.0° |
| C1 | C2 | C4 | 128.6° | 119.8° |
| C1 | C2 | H11 | 115.7° | 120.1° |
| C20 | N2 | C17 | 121.6° | 111.0° |
| N2 | C20 | H7 | 107.4° | 109.5° |
| N2 | C20 | H8 | 107.4° | 109.5° |
| N2 | C17 | C16 | 121.5° | 120.0° |
| N2 | C17 | C19 | 122.1° | 120.0° |
| C17 | C16 | C14 | 122.4° | 120.0° |
| C16 | C17 | C19 | 116.4° | 120.0° |
| C17 | C16 | H2 | 118.8° | 120.0° |
| C16 | C14 | C15 | 121.8° | 120.1° |
| C16 | C14 | H1 | 119.1° | 119.9° |
| C14 | C16 | H2 | 118.8° | 120.0° |
| C2 | C4 | C8 | 121.0° | 120.1° |
| C4 | C2 | H11 | 115.7° | 120.1° |
| C4 | C8 | C7 | 124.4° | 120.8° |
| C4 | C8 | C10 | 120.2° | 120.9° |
| C17 | C19 | O2 | 119.7° | 120.0° |
| C17 | C19 | C18 | 120.3° | 120.0° |
| C14 | C15 | C18 | 114.8° | 120.1° |
| C14 | C15 | N3 | 121.4° | 120.0° |
| C15 | C14 | H1 | 119.1° | 120.0° |
| C7 | C8 | C10 | 115.3° | 118.3° |
| C8 | C7 | C9 | 122.9° | 118.9° |
| C8 | C7 | H17 | 118.5° | 120.5° |
| C8 | C10 | C11 | 120.6° | 119.2° |
| C8 | C10 | H18 | 119.7° | 120.4° |
| C7 | C9 | N3 | 124.4° | 119.6° |
| C7 | C9 | N1 | 118.5° | 120.7° |
| C9 | C7 | H17 | 118.5° | 120.6° |
| O2 | C19 | C18 | 120.0° | 120.1° |
| C19 | O2 | C24 | 118.6° | 117.0° |
| C19 | C18 | C15 | 124.4° | 119.9° |
| C19 | C18 | H9 | 117.8° | 120.1° |
| C18 | C15 | N3 | 123.8° | 120.0° |
| C15 | C18 | H9 | 117.8° | 120.0° |
| C15 | N3 | C9 | 132.9° | 120.0° |
| C15 | N3 | H24 | 113.6° | 120.0° |
| O2 | C24 | H14 | 109.5° | 109.5° |
| O2 | C24 | H15 | 109.4° | 109.5° |
| O2 | C24 | H16 | 109.5° | 109.5° |
| C10 | C11 | N1 | 123.8° | 121.0° |
| C10 | C11 | H13 | 118.1° | 119.5° |
| C11 | C10 | H18 | 119.7° | 120.4° |
| N3 | C9 | N1 | 117.1° | 119.6° |
| C9 | N3 | H24 | 113.6° | 120.0° |
| C9 | N1 | C11 | 118.8° | 121.9° |
| N1 | C11 | H13 | 118.1° | 119.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.6° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.5° |
| H14 | C24 | H16 | 109.4° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H19 | C13 | H21 | 109.5° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.4° |
| H22 | C23 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | O1 | C6 | C5 | 2.1° | 0.0° |
| C13 | O1 | C6 | C4 | 176.9° | 180.0° |
| O1 | C13 | H19 | H20 | 120.0° | 120.0° |
| O1 | C13 | H19 | H21 | 120.0° | 120.1° |
| O1 | C13 | H20 | H21 | 120.0° | 120.0° |
| O3 | C21 | C23 | H5 | 120.6° | 119.9° |
| O3 | C21 | C23 | H6 | 120.6° | 120.0° |
| C21 | O3 | C22 | C20 | 60.0° | 58.7° |
| O3 | C21 | C23 | N2 | 17.2° | 56.9° |
| C21 | O3 | C22 | H3 | 60.2° | 61.2° |
| C21 | O3 | C22 | H4 | 179.7° | 178.7° |
| O3 | C21 | H5 | H6 | 117.9° | 120.2° |
| O3 | C21 | C23 | H22 | 103.5° | 176.8° |
| O3 | C21 | C23 | H23 | 138.0° | 63.1° |
| C22 | O3 | C21 | C23 | 65.6° | 58.7° |
| O3 | C22 | C20 | H3 | 120.3° | 120.0° |
| O3 | C22 | C20 | H4 | 120.3° | 119.9° |
| O3 | C22 | C20 | N2 | 9.8° | 56.9° |
| O3 | C22 | H3 | H4 | 119.3° | 120.1° |
| C22 | O3 | C21 | H5 | 173.7° | 61.2° |
| C22 | O3 | C21 | H6 | 55.0° | 178.6° |
| O3 | C22 | C20 | H7 | 131.0° | 63.1° |
| O3 | C22 | C20 | H8 | 111.3° | 176.8° |
| C3 | C5 | C6 | H12 | 180.0° | 179.9° |
| C5 | C3 | C1 | H10 | 180.0° | 179.8° |
| C3 | C5 | C6 | O1 | 179.7° | 180.0° |
| C3 | C5 | C6 | C4 | 0.7° | 0.1° |
| C5 | C3 | C1 | C12 | 179.8° | 179.7° |
| C5 | C3 | C1 | C2 | 0.3° | 0.3° |
| C6 | C5 | C3 | C1 | 0.2° | 0.0° |
| C5 | C6 | O1 | C4 | 178.9° | 179.9° |
| C5 | C6 | C4 | C2 | 1.4° | 0.4° |
| C5 | C6 | C4 | C8 | 178.5° | 179.8° |
| C6 | C5 | C3 | H10 | 179.8° | 179.8° |
| C3 | C1 | C12 | C2 | 179.9° | 180.0° |
| C3 | C1 | C12 | N4 | 174.5° | 74.8° |
| C3 | C1 | C2 | C4 | 0.5° | 0.5° |
| C3 | C1 | C2 | H11 | 179.5° | 180.0° |
| C1 | C3 | C5 | H12 | 179.8° | 179.9° |
| C21 | C23 | N2 | H22 | 120.7° | 119.9° |
| C21 | C23 | N2 | H23 | 120.7° | 119.9° |
| C21 | C23 | N2 | C20 | 33.3° | 58.6° |
| C21 | C23 | N2 | C17 | 177.0° | 177.6° |
| C23 | C21 | H5 | H6 | 118.0° | 120.1° |
| C21 | C23 | H22 | H23 | 117.7° | 120.1° |
| C22 | C20 | N2 | C23 | 37.7° | 58.6° |
| C22 | C20 | N2 | H7 | 121.2° | 120.0° |
| C22 | C20 | N2 | H8 | 121.2° | 119.9° |
| C22 | C20 | N2 | C17 | 173.5° | 177.6° |
| C20 | C22 | H3 | H4 | 119.2° | 120.1° |
| C22 | C20 | H7 | H8 | 116.3° | 120.1° |
| O1 | C6 | C4 | C2 | 179.7° | 179.7° |
| O1 | C6 | C4 | C8 | 2.5° | 0.2° |
| O1 | C6 | C5 | H12 | 0.3° | 0.1° |
| C6 | O1 | C13 | H19 | 180.0° | 60.0° |
| C6 | O1 | C13 | H20 | 60.0° | 180.0° |
| C6 | O1 | C13 | H21 | 60.0° | 60.0° |
| C6 | C4 | C2 | C1 | 1.4° | 0.6° |
| C6 | C4 | C2 | C8 | 177.2° | 179.9° |
| C6 | C4 | C8 | C7 | 29.7° | 130.0° |
| C6 | C4 | C8 | C10 | 148.5° | 50.7° |
| C6 | C4 | C2 | H11 | 178.6° | 180.0° |
| C4 | C6 | C5 | H12 | 179.3° | 180.0° |
| C23 | N2 | C20 | C17 | 148.8° | 123.8° |
| C23 | N2 | C17 | C16 | 110.2° | 63.6° |
| C23 | N2 | C17 | C19 | 71.2° | 116.4° |
| N2 | C23 | C21 | H5 | 137.9° | 63.1° |
| N2 | C23 | C21 | H6 | 103.4° | 176.8° |
| C23 | N2 | C20 | H7 | 83.5° | 61.4° |
| C23 | N2 | C20 | H8 | 158.8° | 178.6° |
| N2 | C23 | H22 | H23 | 117.8° | 120.1° |
| C12 | C1 | C2 | C4 | 179.4° | 179.4° |
| C12 | C1 | C3 | H10 | 0.3° | 0.1° |
| C12 | C1 | C2 | H11 | 0.6° | 0.0° |
| C2 | C1 | C12 | N4 | 5.4° | 105.2° |
| C1 | C2 | C4 | H11 | 180.0° | 179.5° |
| C1 | C2 | C4 | C8 | 178.6° | 179.5° |
| C2 | C1 | C3 | H10 | 179.7° | 180.0° |
| C20 | N2 | C17 | C16 | 103.3° | 60.0° |
| C20 | N2 | C17 | C19 | 75.3° | 120.0° |
| N2 | C20 | C22 | H3 | 110.4° | 63.1° |
| N2 | C20 | C22 | H4 | 130.1° | 176.8° |
| N2 | C20 | H7 | H8 | 116.3° | 120.1° |
| C20 | N2 | C23 | H22 | 154.0° | 178.5° |
| C20 | N2 | C23 | H23 | 87.4° | 61.3° |
| N2 | C17 | C16 | C19 | 178.7° | 179.9° |
| N2 | C17 | C16 | C14 | 179.5° | 179.9° |
| N2 | C17 | C19 | O2 | 1.0° | 0.0° |
| N2 | C17 | C19 | C18 | 178.9° | 180.0° |
| N2 | C17 | C16 | H2 | 0.5° | 0.0° |
| C17 | N2 | C20 | H7 | 65.3° | 62.4° |
| C17 | N2 | C20 | H8 | 52.3° | 57.7° |
| C17 | N2 | C23 | H22 | 56.3° | 57.7° |
| C17 | N2 | C23 | H23 | 62.3° | 62.5° |
| C17 | C16 | C14 | H2 | 180.0° | 180.0° |
| C17 | C16 | C14 | C15 | 0.9° | 0.0° |
| C16 | C17 | C19 | O2 | 179.7° | 180.0° |
| C16 | C17 | C19 | C18 | 0.2° | 0.0° |
| C17 | C16 | C14 | H1 | 179.2° | 179.7° |
| C14 | C16 | C17 | C19 | 0.8° | 0.0° |
| C16 | C14 | C15 | H1 | 180.0° | 179.7° |
| C16 | C14 | C15 | C18 | 0.3° | 0.1° |
| C16 | C14 | C15 | N3 | 179.4° | 179.7° |
| C2 | C4 | C8 | C7 | 153.4° | 50.1° |
| C2 | C4 | C8 | C10 | 28.4° | 129.2° |
| C4 | C8 | C7 | C10 | 178.3° | 179.3° |
| C4 | C8 | C7 | C9 | 177.9° | 180.0° |
| C4 | C8 | C10 | C11 | 178.6° | 179.8° |
| C8 | C4 | C2 | H11 | 1.4° | 0.1° |
| C4 | C8 | C7 | H17 | 2.1° | 0.1° |
| C4 | C8 | C10 | H18 | 1.4° | 0.2° |
| C17 | C19 | O2 | C18 | 179.9° | 180.0° |
| C17 | C19 | C18 | C15 | 0.3° | 0.0° |
| C17 | C19 | O2 | C24 | 167.1° | 180.0° |
| C19 | C17 | C16 | H2 | 179.2° | 180.0° |
| C17 | C19 | C18 | H9 | 179.6° | 179.9° |
| C14 | C15 | C18 | C19 | 0.3° | 0.0° |
| C14 | C15 | C18 | N3 | 179.7° | 179.8° |
| C14 | C15 | N3 | C9 | 8.5° | 146.8° |
| C15 | C14 | C16 | H2 | 179.1° | 180.0° |
| C14 | C15 | C18 | H9 | 179.7° | 180.0° |
| C14 | C15 | N3 | H24 | 171.6° | 33.1° |
| C8 | C7 | C9 | H17 | 180.0° | 179.9° |
| C7 | C8 | C10 | C11 | 0.3° | 0.4° |
| C8 | C7 | C9 | N3 | 179.4° | 179.6° |
| C8 | C7 | C9 | N1 | 1.0° | 0.5° |
| C7 | C8 | C10 | H18 | 179.7° | 179.6° |
| C10 | C8 | C7 | C9 | 0.3° | 0.7° |
| C8 | C10 | C11 | H18 | 180.0° | 180.0° |
| C8 | C10 | C11 | N1 | 0.3° | 0.0° |
| C8 | C10 | C11 | H13 | 179.8° | 179.7° |
| C10 | C8 | C7 | H17 | 179.7° | 179.2° |
| C7 | C9 | N3 | C15 | 18.7° | 174.2° |
| C7 | C9 | N3 | N1 | 179.7° | 179.9° |
| C7 | C9 | N1 | C11 | 1.0° | 0.0° |
| C7 | C9 | N3 | H24 | 161.3° | 5.8° |
| O2 | C19 | C18 | C15 | 179.8° | 180.0° |
| O2 | C19 | C18 | H9 | 0.2° | 0.0° |
| C19 | O2 | C24 | H14 | 180.0° | 60.0° |
| C19 | O2 | C24 | H15 | 60.0° | 60.0° |
| C19 | O2 | C24 | H16 | 60.0° | 180.0° |
| C19 | C18 | C15 | H9 | 180.0° | 179.9° |
| C19 | C18 | C15 | N3 | 180.0° | 179.7° |
| C18 | C19 | O2 | C24 | 13.0° | 0.0° |
| C18 | C15 | N3 | C9 | 171.2° | 33.4° |
| C18 | C15 | C14 | H1 | 179.7° | 179.7° |
| C18 | C15 | N3 | H24 | 8.7° | 146.7° |
| C15 | N3 | C9 | H24 | 180.0° | 179.9° |
| C15 | N3 | C9 | N1 | 161.6° | 5.7° |
| N3 | C15 | C14 | H1 | 0.6° | 0.0° |
| N3 | C15 | C18 | H9 | 0.0° | 0.2° |
| O2 | C24 | H14 | H15 | 120.0° | 120.0° |
| O2 | C24 | H14 | H16 | 120.0° | 120.0° |
| O2 | C24 | H15 | H16 | 120.0° | 120.0° |
| C10 | C11 | N1 | C9 | 0.4° | 0.2° |
| C10 | C11 | N1 | H13 | 180.0° | 179.7° |
| N3 | C9 | N1 | C11 | 179.3° | 180.0° |
| N3 | C9 | C7 | H17 | 0.6° | 0.5° |
| C9 | N1 | C11 | H13 | 179.6° | 179.9° |
| N1 | C9 | C7 | H17 | 179.0° | 179.4° |
| N1 | C9 | N3 | H24 | 18.4° | 174.2° |
| N1 | C11 | C10 | H18 | 179.8° | 180.0° |
| H1 | C14 | C16 | H2 | 0.8° | 0.3° |
| H3 | C22 | C20 | H7 | 10.7° | 176.9° |
| H3 | C22 | C20 | H8 | 128.4° | 56.9° |
| H4 | C22 | C20 | H7 | 108.8° | 56.8° |
| H4 | C22 | C20 | H8 | 8.9° | 63.2° |
| H5 | C21 | C23 | H22 | 17.1° | 56.9° |
| H5 | C21 | C23 | H23 | 101.4° | 177.0° |
| H6 | C21 | C23 | H22 | 135.9° | 63.2° |
| H6 | C21 | C23 | H23 | 17.3° | 56.9° |
| H10 | C3 | C5 | H12 | 0.2° | 0.3° |
| H13 | C11 | C10 | H18 | 0.2° | 0.2° |
| H14 | C24 | H15 | H16 | 120.0° | 120.0° |
| H19 | C13 | H20 | H21 | 120.0° | 120.0° |
