1K0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C4 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.34Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C4 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C19 | doub | 1.42Å | 1.44Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.42Å | |
| C20 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
| O5 | C7 | doub | 1.22Å | 1.23Å | |
| C19 | N2 | sing | 1.35Å | 1.41Å | |
| C7 | N1 | sing | 1.35Å | 1.39Å | |
| N2 | C8 | doub | 1.31Å | 1.32Å | |
| N1 | C8 | sing | 1.37Å | 1.37Å | |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | C18 | doub | 1.40Å | 1.32Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.47Å | |
| C13 | O3 | sing | 1.36Å | 1.39Å | |
| O3 | C14 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| O4 | C15 | sing | 1.43Å | 1.39Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O2 | C4 | 117.2° | 117.0° |
| O2 | C5 | H6 | 109.5° | 109.5° |
| O2 | C5 | H7 | 109.5° | 109.4° |
| O2 | C5 | H8 | 109.5° | 109.5° |
| O2 | C4 | C3 | 122.5° | 120.3° |
| O2 | C4 | C6 | 115.9° | 120.2° |
| C4 | C3 | C2 | 120.7° | 120.5° |
| C3 | C4 | C6 | 121.5° | 119.5° |
| C4 | C3 | H4 | 119.7° | 119.7° |
| C3 | C2 | O1 | 115.4° | 119.6° |
| C3 | C2 | C20 | 120.3° | 120.8° |
| C2 | C3 | H4 | 119.6° | 119.7° |
| C2 | O1 | C1 | 118.2° | 117.0° |
| O1 | C2 | C20 | 124.3° | 119.6° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| C4 | C6 | C19 | 115.3° | 120.0° |
| C4 | C6 | C7 | 125.0° | 121.7° |
| C2 | C20 | C19 | 119.7° | 119.8° |
| C2 | C20 | H22 | 120.1° | 120.1° |
| C19 | C6 | C7 | 119.8° | 118.2° |
| C6 | C19 | C20 | 122.4° | 119.4° |
| C6 | C19 | N2 | 119.5° | 119.2° |
| C6 | C7 | O5 | 126.4° | 121.2° |
| C6 | C7 | N1 | 115.9° | 117.6° |
| C20 | C19 | N2 | 118.0° | 121.4° |
| C19 | C20 | H22 | 120.2° | 120.1° |
| O5 | C7 | N1 | 117.6° | 121.2° |
| C19 | N2 | C8 | 119.0° | 121.5° |
| C7 | N1 | C8 | 122.8° | 120.5° |
| C7 | N1 | H5 | 118.6° | 119.8° |
| N2 | C8 | N1 | 122.8° | 123.0° |
| N2 | C8 | C9 | 119.5° | 118.5° |
| N1 | C8 | C9 | 117.6° | 118.5° |
| C8 | N1 | H5 | 118.6° | 119.7° |
| C8 | C9 | C18 | 123.4° | 120.0° |
| C8 | C9 | C10 | 117.2° | 120.1° |
| C18 | C9 | C10 | 119.4° | 119.9° |
| C9 | C18 | C16 | 123.0° | 119.9° |
| C9 | C18 | H10 | 118.5° | 120.1° |
| C9 | C10 | C11 | 120.9° | 119.9° |
| C9 | C10 | H21 | 119.6° | 120.1° |
| C18 | C16 | C17 | 122.4° | 119.9° |
| C18 | C16 | C13 | 116.3° | 120.1° |
| C16 | C18 | H10 | 118.5° | 120.0° |
| C10 | C11 | C13 | 117.2° | 120.1° |
| C10 | C11 | C12 | 121.8° | 119.9° |
| C11 | C10 | H21 | 119.6° | 120.0° |
| C17 | C16 | C13 | 121.1° | 120.0° |
| C16 | C17 | H11 | 109.5° | 109.5° |
| C16 | C17 | H12 | 109.4° | 109.5° |
| C16 | C17 | H13 | 109.4° | 109.5° |
| C16 | C13 | C11 | 122.8° | 120.2° |
| C16 | C13 | O3 | 117.3° | 119.9° |
| C13 | C11 | C12 | 120.9° | 120.0° |
| C11 | C13 | O3 | 119.9° | 119.9° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.4° |
| C11 | C12 | H20 | 109.5° | 109.4° |
| C13 | O3 | C14 | 113.7° | 117.0° |
| O3 | C14 | C15 | 110.6° | 109.5° |
| O3 | C14 | H14 | 109.2° | 109.5° |
| O3 | C14 | H15 | 109.2° | 109.5° |
| C14 | C15 | O4 | 106.0° | 109.4° |
| C15 | C14 | H14 | 109.2° | 109.5° |
| C15 | C14 | H15 | 109.2° | 109.4° |
| C14 | C15 | H16 | 110.3° | 109.5° |
| C14 | C15 | H17 | 110.3° | 109.5° |
| C15 | O4 | H9 | 109.5° | 114.0° |
| O4 | C15 | H16 | 110.3° | 109.5° |
| O4 | C15 | H17 | 110.3° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H6 | C5 | H8 | 109.5° | 109.6° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H13 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.4° | 109.5° |
| H18 | C12 | H20 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | O2 | C4 | C3 | 7.8° | 0.0° |
| C5 | O2 | C4 | C6 | 169.2° | 180.0° |
| O2 | C5 | H6 | H7 | 120.0° | 119.9° |
| O2 | C5 | H6 | H8 | 120.0° | 120.1° |
| O2 | C5 | H7 | H8 | 120.0° | 120.0° |
| O2 | C4 | C3 | C6 | 176.9° | 180.0° |
| O2 | C4 | C3 | C2 | 176.0° | 180.0° |
| O2 | C4 | C6 | C19 | 173.6° | 180.0° |
| O2 | C4 | C6 | C7 | 6.4° | 0.0° |
| O2 | C4 | C3 | H4 | 4.0° | 0.0° |
| C4 | O2 | C5 | H6 | 180.0° | 180.0° |
| C4 | O2 | C5 | H7 | 60.0° | 60.0° |
| C4 | O2 | C5 | H8 | 60.0° | 59.9° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | O1 | 178.6° | 180.0° |
| C4 | C3 | C2 | C20 | 1.1° | 0.2° |
| C3 | C4 | C6 | C19 | 3.4° | 0.0° |
| C3 | C4 | C6 | C7 | 176.5° | 180.0° |
| C3 | C2 | O1 | C20 | 179.6° | 179.8° |
| C3 | C2 | O1 | C1 | 177.7° | 0.2° |
| C2 | C3 | C4 | C6 | 0.9° | 0.0° |
| C3 | C2 | C20 | C19 | 0.1° | 0.5° |
| C3 | C2 | C20 | H22 | 179.9° | 179.8° |
| O1 | C2 | C20 | C19 | 179.5° | 179.7° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 179.9° |
| O1 | C2 | C3 | H4 | 1.5° | 0.1° |
| O1 | C2 | C20 | H22 | 0.5° | 0.0° |
| C1 | O1 | C2 | C20 | 1.9° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| C4 | C6 | C19 | C7 | 180.0° | 179.9° |
| C4 | C6 | C19 | C20 | 4.4° | 0.3° |
| C4 | C6 | C7 | O5 | 6.3° | 0.1° |
| C4 | C6 | C19 | N2 | 177.7° | 179.9° |
| C4 | C6 | C7 | N1 | 175.2° | 180.0° |
| C6 | C4 | C3 | H4 | 179.2° | 180.0° |
| C2 | C20 | C19 | C6 | 2.7° | 0.5° |
| C2 | C20 | C19 | H22 | 180.0° | 179.7° |
| C2 | C20 | C19 | N2 | 179.3° | 179.8° |
| C20 | C2 | C3 | H4 | 178.9° | 179.7° |
| C6 | C19 | C20 | N2 | 178.0° | 179.7° |
| C19 | C6 | C7 | O5 | 173.6° | 180.0° |
| C19 | C6 | C7 | N1 | 4.8° | 0.0° |
| C6 | C19 | N2 | C8 | 0.2° | 0.0° |
| C6 | C19 | C20 | H22 | 177.3° | 179.7° |
| C7 | C6 | C19 | C20 | 175.6° | 179.7° |
| C6 | C7 | O5 | N1 | 178.5° | 180.0° |
| C7 | C6 | C19 | N2 | 2.4° | 0.0° |
| C6 | C7 | N1 | C8 | 5.1° | 0.0° |
| C6 | C7 | N1 | H5 | 174.9° | 179.9° |
| C20 | C19 | N2 | C8 | 178.3° | 179.7° |
| O5 | C7 | N1 | C8 | 173.5° | 180.0° |
| O5 | C7 | N1 | H5 | 6.5° | 0.0° |
| C19 | N2 | C8 | N1 | 0.1° | 0.0° |
| C19 | N2 | C8 | C9 | 178.8° | 180.0° |
| N2 | C19 | C20 | H22 | 0.7° | 0.1° |
| C7 | N1 | C8 | N2 | 2.7° | 0.0° |
| C7 | N1 | C8 | H5 | 180.0° | 180.0° |
| C7 | N1 | C8 | C9 | 175.9° | 180.0° |
| N2 | C8 | N1 | C9 | 178.7° | 180.0° |
| N2 | C8 | C9 | C18 | 160.8° | 0.0° |
| N2 | C8 | C9 | C10 | 17.5° | 179.7° |
| N2 | C8 | N1 | H5 | 177.2° | 180.0° |
| N1 | C8 | C9 | C18 | 20.5° | 180.0° |
| N1 | C8 | C9 | C10 | 161.2° | 0.2° |
| C8 | C9 | C18 | C10 | 178.2° | 179.8° |
| C8 | C9 | C18 | C16 | 174.3° | 179.9° |
| C8 | C9 | C10 | C11 | 175.7° | 179.7° |
| C9 | C8 | N1 | H5 | 4.1° | 0.0° |
| C8 | C9 | C18 | H10 | 5.7° | 0.0° |
| C8 | C9 | C10 | H21 | 4.3° | 0.1° |
| C9 | C18 | C16 | H10 | 180.0° | 180.0° |
| C18 | C9 | C10 | C11 | 6.0° | 0.5° |
| C9 | C18 | C16 | C17 | 178.6° | 180.0° |
| C9 | C18 | C16 | C13 | 6.3° | 0.1° |
| C18 | C9 | C10 | H21 | 174.0° | 179.7° |
| C10 | C9 | C18 | C16 | 7.4° | 0.3° |
| C9 | C10 | C11 | H21 | 180.0° | 179.8° |
| C9 | C10 | C11 | C13 | 3.6° | 0.5° |
| C9 | C10 | C11 | C12 | 179.4° | 179.8° |
| C10 | C9 | C18 | H10 | 172.5° | 179.8° |
| C18 | C16 | C17 | C13 | 174.9° | 179.9° |
| C18 | C16 | C13 | C11 | 3.8° | 0.1° |
| C18 | C16 | C13 | O3 | 177.9° | 179.9° |
| C18 | C16 | C17 | H11 | 92.6° | 89.9° |
| C18 | C16 | C17 | H12 | 147.4° | 150.0° |
| C18 | C16 | C17 | H13 | 27.4° | 30.0° |
| C10 | C11 | C13 | C16 | 2.7° | 0.3° |
| C10 | C11 | C13 | C12 | 177.0° | 179.7° |
| C10 | C11 | C13 | O3 | 179.2° | 179.7° |
| C10 | C11 | C12 | H18 | 88.4° | 89.7° |
| C10 | C11 | C12 | H19 | 151.6° | 30.3° |
| C10 | C11 | C12 | H20 | 31.6° | 150.3° |
| C17 | C16 | C13 | C11 | 179.0° | 180.0° |
| C17 | C16 | C13 | O3 | 2.8° | 0.0° |
| C17 | C16 | C18 | H10 | 1.4° | 0.1° |
| C16 | C17 | H11 | H12 | 120.0° | 120.0° |
| C16 | C17 | H11 | H13 | 120.0° | 120.0° |
| C16 | C17 | H12 | H13 | 120.0° | 120.0° |
| C16 | C13 | C11 | O3 | 178.2° | 179.9° |
| C16 | C13 | C11 | C12 | 179.7° | 180.0° |
| C16 | C13 | O3 | C14 | 94.7° | 90.0° |
| C13 | C16 | C18 | H10 | 173.7° | 180.0° |
| C13 | C16 | C17 | H11 | 92.5° | 90.0° |
| C13 | C16 | C17 | H12 | 27.5° | 30.1° |
| C13 | C16 | C17 | H13 | 147.5° | 150.1° |
| C11 | C13 | O3 | C14 | 83.6° | 90.0° |
| C13 | C11 | C12 | H18 | 88.5° | 90.0° |
| C13 | C11 | C12 | H19 | 31.5° | 150.0° |
| C13 | C11 | C12 | H20 | 151.5° | 30.0° |
| C13 | C11 | C10 | H21 | 176.4° | 179.7° |
| C12 | C11 | C13 | O3 | 2.1° | 0.0° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H20 | 120.0° | 120.0° |
| C11 | C12 | H19 | H20 | 120.0° | 119.9° |
| C12 | C11 | C10 | H21 | 0.6° | 0.0° |
| C13 | O3 | C14 | C15 | 174.4° | 180.0° |
| C13 | O3 | C14 | H14 | 65.5° | 60.0° |
| C13 | O3 | C14 | H15 | 54.2° | 60.0° |
| O3 | C14 | C15 | H14 | 120.2° | 120.0° |
| O3 | C14 | C15 | H15 | 120.2° | 120.0° |
| O3 | C14 | C15 | O4 | 64.5° | 65.0° |
| O3 | C14 | H14 | H15 | 119.5° | 120.0° |
| O3 | C14 | C15 | H16 | 176.0° | 55.0° |
| O3 | C14 | C15 | H17 | 54.9° | 175.0° |
| C14 | C15 | O4 | H16 | 119.4° | 120.0° |
| C14 | C15 | O4 | H17 | 119.4° | 120.0° |
| C14 | C15 | O4 | H9 | 180.0° | 180.0° |
| C15 | C14 | H14 | H15 | 119.5° | 120.0° |
| C14 | C15 | H16 | H17 | 121.6° | 120.0° |
| O4 | C15 | C14 | H14 | 55.7° | 55.0° |
| O4 | C15 | C14 | H15 | 175.3° | 175.0° |
| O4 | C15 | H16 | H17 | 121.6° | 120.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.1° |
| H9 | O4 | C15 | H16 | 60.6° | 60.0° |
| H9 | O4 | C15 | H17 | 60.5° | 60.0° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H14 | C14 | C15 | H16 | 63.8° | 175.0° |
| H14 | C14 | C15 | H17 | 175.1° | 64.9° |
| H15 | C14 | C15 | H16 | 55.8° | 65.0° |
| H15 | C14 | C15 | H17 | 65.3° | 55.0° |
| H18 | C12 | H19 | H20 | 120.0° | 120.1° |
