2XK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| O02 | C03 | sing | 1.36Å | 1.45Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| O20 | C19 | sing | 1.36Å | 1.35Å | |
| C03 | C19 | doub | 1.39Å | 1.44Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.32Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.47Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.36Å | Aromatic |
| C05 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.54Å | |
| C17 | N22 | sing | 1.48Å | 1.49Å | |
| O16 | C07 | doub | 1.21Å | 1.19Å | |
| C06 | C07 | sing | 1.51Å | 1.58Å | |
| C07 | C08 | sing | 1.47Å | 1.55Å | |
| N22 | O23 | doub | 1.22Å | 1.23Å | |
| N22 | O24 | sing | 1.22Å | 1.22Å | |
| C15 | C08 | doub | 1.40Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.43Å | 1.48Å | |
| C12 | N13 | trip | 1.14Å | 1.12Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.3° | 117.0° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.4° | 109.4° |
| O02 | C03 | C19 | 122.7° | 120.1° |
| O02 | C03 | C04 | 116.5° | 120.1° |
| C21 | O20 | C19 | 110.5° | 117.0° |
| O20 | C21 | H3 | 109.5° | 109.5° |
| O20 | C21 | H4 | 109.4° | 109.5° |
| O20 | C21 | H5 | 109.5° | 109.4° |
| O20 | C19 | C03 | 123.6° | 120.1° |
| O20 | C19 | C18 | 116.2° | 120.1° |
| C19 | C03 | C04 | 120.7° | 119.8° |
| C03 | C19 | C18 | 120.1° | 119.8° |
| C03 | C04 | C05 | 119.1° | 120.0° |
| C03 | C04 | H9 | 120.4° | 120.0° |
| C19 | C18 | C17 | 119.1° | 120.0° |
| C19 | C18 | H14 | 120.4° | 120.0° |
| C04 | C05 | C17 | 120.3° | 120.2° |
| C04 | C05 | C06 | 118.5° | 119.9° |
| C05 | C04 | H9 | 120.4° | 120.0° |
| C18 | C17 | C05 | 120.6° | 120.2° |
| C18 | C17 | N22 | 118.5° | 119.9° |
| C17 | C18 | H14 | 120.4° | 120.0° |
| C17 | C05 | C06 | 121.1° | 120.0° |
| C05 | C17 | N22 | 120.7° | 119.9° |
| C05 | C06 | C07 | 109.4° | 109.5° |
| C05 | C06 | H10 | 109.5° | 109.5° |
| C05 | C06 | H11 | 109.5° | 109.4° |
| C17 | N22 | O23 | 117.9° | 120.0° |
| C17 | N22 | O24 | 122.4° | 120.0° |
| O16 | C07 | C06 | 125.7° | 120.0° |
| O16 | C07 | C08 | 120.1° | 120.0° |
| C06 | C07 | C08 | 114.2° | 120.0° |
| C07 | C06 | H10 | 109.5° | 109.5° |
| C07 | C06 | H11 | 109.5° | 109.5° |
| C07 | C08 | C15 | 120.0° | 120.1° |
| C07 | C08 | C09 | 118.7° | 120.0° |
| O23 | N22 | O24 | 119.8° | 120.1° |
| C08 | C15 | C14 | 119.2° | 120.0° |
| C15 | C08 | C09 | 121.3° | 120.0° |
| C08 | C15 | H2 | 120.4° | 120.0° |
| C15 | C14 | C11 | 119.6° | 120.0° |
| C14 | C15 | H2 | 120.4° | 120.0° |
| C15 | C14 | H13 | 120.2° | 120.0° |
| C08 | C09 | C10 | 119.2° | 120.0° |
| C08 | C09 | H12 | 120.4° | 120.0° |
| C14 | C11 | C10 | 120.7° | 120.0° |
| C14 | C11 | C12 | 119.4° | 120.0° |
| C11 | C14 | H13 | 120.2° | 119.9° |
| C09 | C10 | C11 | 120.0° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H12 | 120.4° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C11 | C12 | N13 | 175.3° | 180.0° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H5 | 109.5° | 109.4° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C19 | 72.7° | 180.0° |
| C01 | O02 | C03 | C04 | 109.0° | 0.3° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| O02 | C03 | C19 | O20 | 0.2° | 0.3° |
| O02 | C03 | C19 | C04 | 178.2° | 179.7° |
| O02 | C03 | C19 | C18 | 178.0° | 180.0° |
| O02 | C03 | C04 | C05 | 178.2° | 180.0° |
| C03 | O02 | C01 | H6 | 180.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 180.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| O02 | C03 | C04 | H9 | 1.8° | 0.0° |
| C21 | O20 | C19 | C03 | 163.7° | 180.0° |
| C21 | O20 | C19 | C18 | 18.5° | 0.3° |
| O20 | C21 | H3 | H4 | 120.0° | 120.1° |
| O20 | C21 | H3 | H5 | 120.0° | 119.9° |
| O20 | C21 | H4 | H5 | 120.0° | 120.0° |
| O20 | C19 | C03 | C18 | 177.8° | 179.7° |
| O20 | C19 | C03 | C04 | 178.0° | 179.9° |
| O20 | C19 | C18 | C17 | 177.7° | 179.6° |
| C19 | O20 | C21 | H3 | 180.0° | 60.0° |
| C19 | O20 | C21 | H4 | 60.0° | 60.0° |
| C19 | O20 | C21 | H5 | 60.0° | 179.9° |
| O20 | C19 | C18 | H14 | 2.3° | 0.3° |
| C19 | C03 | C04 | C05 | 0.1° | 0.3° |
| C03 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C03 | C04 | H9 | 179.9° | 179.7° |
| C03 | C19 | C18 | H14 | 179.7° | 180.0° |
| C04 | C03 | C19 | C18 | 0.2° | 0.3° |
| C03 | C04 | C05 | H9 | 180.0° | 180.0° |
| C03 | C04 | C05 | C17 | 0.5° | 0.0° |
| C03 | C04 | C05 | C06 | 177.7° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | C05 | 0.9° | 0.3° |
| C19 | C18 | C17 | N22 | 175.9° | 179.9° |
| C04 | C05 | C17 | C18 | 1.0° | 0.3° |
| C04 | C05 | C17 | C06 | 177.1° | 180.0° |
| C04 | C05 | C17 | N22 | 175.7° | 179.9° |
| C04 | C05 | C06 | C07 | 95.7° | 93.3° |
| C04 | C05 | C06 | H10 | 144.3° | 26.8° |
| C04 | C05 | C06 | H11 | 24.3° | 146.8° |
| C18 | C17 | C05 | N22 | 176.7° | 179.6° |
| C18 | C17 | C05 | C06 | 178.1° | 179.7° |
| C18 | C17 | N22 | O23 | 2.8° | 142.6° |
| C18 | C17 | N22 | O24 | 176.7° | 37.4° |
| C17 | C05 | C06 | C07 | 87.1° | 86.8° |
| C05 | C17 | N22 | O23 | 179.5° | 37.0° |
| C05 | C17 | N22 | O24 | 0.1° | 142.9° |
| C17 | C05 | C04 | H9 | 179.5° | 180.0° |
| C17 | C05 | C06 | H10 | 32.9° | 153.2° |
| C17 | C05 | C06 | H11 | 152.9° | 33.2° |
| C05 | C17 | C18 | H14 | 179.1° | 179.8° |
| C06 | C05 | C17 | N22 | 1.4° | 0.1° |
| C05 | C06 | C07 | O16 | 6.9° | 0.0° |
| C05 | C06 | C07 | H10 | 120.0° | 120.0° |
| C05 | C06 | C07 | H11 | 120.0° | 119.9° |
| C05 | C06 | C07 | C08 | 170.9° | 179.9° |
| C06 | C05 | C04 | H9 | 2.3° | 0.0° |
| C05 | C06 | H10 | H11 | 120.0° | 120.0° |
| C17 | N22 | O23 | O24 | 179.5° | 180.0° |
| N22 | C17 | C18 | H14 | 4.1° | 0.1° |
| O16 | C07 | C06 | C08 | 177.8° | 179.9° |
| O16 | C07 | C08 | C15 | 40.8° | 0.1° |
| O16 | C07 | C08 | C09 | 136.6° | 179.7° |
| O16 | C07 | C06 | H10 | 113.1° | 120.1° |
| O16 | C07 | C06 | H11 | 126.8° | 119.9° |
| C06 | C07 | C08 | C15 | 137.1° | 180.0° |
| C06 | C07 | C08 | C09 | 45.5° | 0.2° |
| C07 | C06 | H10 | H11 | 120.0° | 120.0° |
| C07 | C08 | C15 | C09 | 177.3° | 179.8° |
| C07 | C08 | C15 | C14 | 176.8° | 179.9° |
| C07 | C08 | C09 | C10 | 176.8° | 179.8° |
| C07 | C08 | C15 | H2 | 3.2° | 0.3° |
| C08 | C07 | C06 | H10 | 69.1° | 60.0° |
| C08 | C07 | C06 | H11 | 50.9° | 60.0° |
| C07 | C08 | C09 | H12 | 3.2° | 0.2° |
| C08 | C15 | C14 | H2 | 180.0° | 179.7° |
| C08 | C15 | C14 | C11 | 0.5° | 0.3° |
| C15 | C08 | C09 | C10 | 0.5° | 0.0° |
| C15 | C08 | C09 | H12 | 179.5° | 179.9° |
| C08 | C15 | C14 | H13 | 179.5° | 180.0° |
| C14 | C15 | C08 | C09 | 0.5° | 0.3° |
| C15 | C14 | C11 | H13 | 180.0° | 179.7° |
| C15 | C14 | C11 | C10 | 0.6° | 0.1° |
| C15 | C14 | C11 | C12 | 180.0° | 180.0° |
| C08 | C09 | C10 | H12 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.6° | 0.2° |
| C08 | C09 | C10 | H1 | 179.5° | 180.0° |
| C09 | C08 | C15 | H2 | 179.5° | 179.9° |
| C14 | C11 | C10 | C09 | 0.6° | 0.2° |
| C14 | C11 | C10 | C12 | 179.5° | 179.9° |
| C14 | C11 | C12 | N13 | 96.5° | 47.9° |
| C14 | C11 | C10 | H1 | 179.4° | 179.9° |
| C11 | C14 | C15 | H2 | 179.5° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 179.9° | 179.7° |
| C10 | C11 | C12 | N13 | 84.0° | 132.0° |
| C11 | C10 | C09 | H12 | 179.4° | 179.8° |
| C10 | C11 | C14 | H13 | 179.5° | 179.8° |
| C12 | C11 | C10 | H1 | 0.1° | 0.0° |
| C12 | C11 | C14 | H13 | 0.0° | 0.3° |
| H1 | C10 | C09 | H12 | 0.5° | 0.1° |
| H2 | C15 | C14 | H13 | 0.5° | 0.3° |
| H3 | C21 | H4 | H5 | 120.0° | 120.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
