7WK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| O4 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| O1 | C3 | doub | 1.22Å | 1.23Å | |
| C4 | N | sing | 1.46Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C12 | O3 | sing | 1.43Å | 1.43Å | |
| C11 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C10 | sing | 1.36Å | 1.38Å | |
| C3 | N | sing | 1.34Å | 1.41Å | |
| C3 | C2 | sing | 1.40Å | 1.43Å | |
| N | C5 | sing | 1.38Å | 1.43Å | |
| C10 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.35Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.46Å | |
| C1 | O | sing | 1.35Å | 1.37Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C | sing | 1.43Å | 1.45Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | O4 | 106.2° | 109.5° |
| C14 | C13 | C15 | 110.5° | 109.5° |
| C14 | C13 | C12 | 112.0° | 109.5° |
| C13 | C14 | H2 | 109.5° | 109.5° |
| C13 | C14 | H3 | 109.4° | 109.4° |
| C13 | C14 | H4 | 109.5° | 109.5° |
| O4 | C13 | C15 | 107.5° | 109.5° |
| O4 | C13 | C12 | 107.6° | 109.4° |
| C13 | O4 | H14 | 109.5° | 114.0° |
| C15 | C13 | C12 | 112.8° | 109.5° |
| C13 | C15 | H5 | 109.5° | 109.5° |
| C13 | C15 | H6 | 109.5° | 109.5° |
| C13 | C15 | H7 | 109.5° | 109.4° |
| C13 | C12 | C11 | 119.2° | 109.5° |
| C13 | C12 | O3 | 112.1° | 109.5° |
| C13 | C12 | H1 | 105.5° | 109.4° |
| O1 | C3 | N | 119.9° | 119.0° |
| O1 | C3 | C2 | 124.4° | 119.2° |
| C4 | N | C3 | 116.5° | 119.5° |
| C4 | N | C5 | 120.5° | 119.4° |
| N | C4 | H9 | 109.5° | 109.5° |
| N | C4 | H10 | 109.5° | 109.5° |
| N | C4 | H11 | 109.5° | 109.5° |
| C11 | C12 | O3 | 107.2° | 109.5° |
| C12 | C11 | O2 | 107.8° | 109.5° |
| C11 | C12 | H1 | 105.3° | 109.5° |
| C12 | C11 | H12 | 109.9° | 109.5° |
| C12 | C11 | H13 | 109.9° | 109.5° |
| O3 | C12 | H1 | 106.7° | 109.5° |
| C12 | O3 | H15 | 109.5° | 114.0° |
| C11 | O2 | C10 | 120.6° | 117.0° |
| O2 | C11 | H12 | 109.9° | 109.5° |
| O2 | C11 | H13 | 109.9° | 109.5° |
| O2 | C10 | C5 | 116.3° | 120.1° |
| O2 | C10 | C9 | 123.5° | 120.1° |
| N | C3 | C2 | 115.7° | 121.8° |
| C3 | N | C5 | 122.9° | 121.1° |
| C3 | C2 | C1 | 122.2° | 120.2° |
| C3 | C2 | H8 | 118.9° | 119.9° |
| N | C5 | C10 | 123.2° | 120.9° |
| N | C5 | C6 | 117.2° | 119.6° |
| C5 | C10 | C9 | 120.2° | 119.7° |
| C10 | C5 | C6 | 119.6° | 119.5° |
| C10 | C9 | C8 | 119.9° | 120.7° |
| C10 | C9 | H16 | 120.0° | 119.7° |
| C5 | C6 | C1 | 118.4° | 118.9° |
| C5 | C6 | C7 | 119.1° | 119.9° |
| C2 | C1 | C6 | 121.1° | 118.4° |
| C2 | C1 | O | 126.4° | 120.8° |
| C1 | C2 | H8 | 118.9° | 119.9° |
| C9 | C8 | C7 | 120.6° | 120.4° |
| C8 | C9 | H16 | 120.1° | 119.6° |
| C9 | C8 | H17 | 119.7° | 119.8° |
| C6 | C1 | O | 112.4° | 120.8° |
| C1 | C6 | C7 | 122.4° | 121.2° |
| C1 | O | C | 118.2° | 117.0° |
| C6 | C7 | C8 | 120.6° | 119.7° |
| C6 | C7 | H18 | 119.7° | 120.1° |
| C7 | C8 | H17 | 119.7° | 119.7° |
| C8 | C7 | H18 | 119.7° | 120.2° |
| O | C | H19 | 109.5° | 109.4° |
| O | C | H20 | 109.5° | 109.5° |
| O | C | H21 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.4° |
| H2 | C14 | H4 | 109.4° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.4° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.4° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H9 | C4 | H11 | 109.4° | 109.4° |
| H10 | C4 | H11 | 109.4° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
| H19 | C | H21 | 109.5° | 109.5° |
| H20 | C | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | O4 | C15 | 118.2° | 120.0° |
| C14 | C13 | O4 | C12 | 120.0° | 120.0° |
| C14 | C13 | C15 | C12 | 126.2° | 120.1° |
| C14 | C13 | C12 | C11 | 45.2° | 60.0° |
| C14 | C13 | C12 | O3 | 171.5° | 180.0° |
| C14 | C13 | C12 | H1 | 72.7° | 60.0° |
| C13 | C14 | H2 | H3 | 120.0° | 119.9° |
| C13 | C14 | H2 | H4 | 120.0° | 120.0° |
| C13 | C14 | H3 | H4 | 120.0° | 120.0° |
| C14 | C13 | C15 | H5 | 180.0° | 180.0° |
| C14 | C13 | C15 | H6 | 60.0° | 60.0° |
| C14 | C13 | C15 | H7 | 60.0° | 60.1° |
| C14 | C13 | O4 | H14 | 180.0° | 180.0° |
| O4 | C13 | C15 | C12 | 118.4° | 120.0° |
| O4 | C13 | C12 | C11 | 161.5° | 60.0° |
| O4 | C13 | C12 | O3 | 72.2° | 60.0° |
| O4 | C13 | C12 | H1 | 43.6° | 180.0° |
| O4 | C13 | C14 | H2 | 180.0° | 60.0° |
| O4 | C13 | C14 | H3 | 60.0° | 60.0° |
| O4 | C13 | C14 | H4 | 60.0° | 180.0° |
| O4 | C13 | C15 | H5 | 64.6° | 60.0° |
| O4 | C13 | C15 | H6 | 175.4° | 60.0° |
| O4 | C13 | C15 | H7 | 55.5° | 180.0° |
| C15 | C13 | C12 | C11 | 80.1° | 180.0° |
| C15 | C13 | C12 | O3 | 46.2° | 60.0° |
| C15 | C13 | C12 | H1 | 161.9° | 60.0° |
| C15 | C13 | C14 | H2 | 63.8° | 60.0° |
| C15 | C13 | C14 | H3 | 176.2° | 179.9° |
| C15 | C13 | C14 | H4 | 56.2° | 60.1° |
| C13 | C15 | H5 | H6 | 120.0° | 120.0° |
| C13 | C15 | H5 | H7 | 120.0° | 120.0° |
| C13 | C15 | H6 | H7 | 120.0° | 120.0° |
| C15 | C13 | O4 | H14 | 61.7° | 60.0° |
| C13 | C12 | C11 | O3 | 128.6° | 120.0° |
| C13 | C12 | C11 | H1 | 118.0° | 120.0° |
| C13 | C12 | O3 | H1 | 115.0° | 120.0° |
| C13 | C12 | C11 | O2 | 143.8° | 175.0° |
| C12 | C13 | C14 | H2 | 62.9° | 179.9° |
| C12 | C13 | C14 | H3 | 57.1° | 60.0° |
| C12 | C13 | C14 | H4 | 177.2° | 60.0° |
| C12 | C13 | C15 | H5 | 53.8° | 60.0° |
| C12 | C13 | C15 | H6 | 66.2° | 179.9° |
| C12 | C13 | C15 | H7 | 173.9° | 60.0° |
| C13 | C12 | C11 | H12 | 24.1° | 55.0° |
| C13 | C12 | C11 | H13 | 96.4° | 65.0° |
| C12 | C13 | O4 | H14 | 60.0° | 60.0° |
| C13 | C12 | O3 | H15 | 180.0° | 60.0° |
| O1 | C3 | N | C4 | 18.5° | 0.0° |
| O1 | C3 | N | C2 | 177.9° | 179.9° |
| O1 | C3 | N | C5 | 164.8° | 180.0° |
| O1 | C3 | C2 | C1 | 176.9° | 180.0° |
| O1 | C3 | C2 | H8 | 3.1° | 0.1° |
| C4 | N | C3 | C5 | 176.7° | 180.0° |
| C4 | N | C3 | C2 | 159.3° | 179.9° |
| C4 | N | C5 | C10 | 18.9° | 0.0° |
| C4 | N | C5 | C6 | 157.7° | 180.0° |
| N | C4 | H9 | H10 | 120.0° | 120.1° |
| N | C4 | H9 | H11 | 120.0° | 119.9° |
| N | C4 | H10 | H11 | 120.0° | 120.0° |
| C11 | C12 | O3 | H1 | 112.4° | 120.0° |
| C12 | C11 | O2 | H12 | 119.7° | 120.0° |
| C12 | C11 | O2 | H13 | 119.8° | 120.0° |
| C12 | C11 | O2 | C10 | 108.9° | 180.0° |
| C12 | C11 | H12 | H13 | 120.8° | 120.0° |
| C11 | C12 | O3 | H15 | 47.5° | 60.1° |
| O3 | C12 | C11 | O2 | 87.6° | 65.0° |
| O3 | C12 | C11 | H12 | 152.6° | 175.0° |
| O3 | C12 | C11 | H13 | 32.1° | 55.0° |
| C11 | O2 | C10 | C5 | 172.3° | 180.0° |
| C11 | O2 | C10 | C9 | 9.9° | 0.1° |
| O2 | C11 | C12 | H1 | 25.8° | 55.0° |
| O2 | C11 | H12 | H13 | 120.8° | 120.0° |
| O2 | C10 | C5 | N | 6.9° | 0.0° |
| O2 | C10 | C5 | C9 | 177.9° | 179.9° |
| O2 | C10 | C5 | C6 | 176.7° | 180.0° |
| O2 | C10 | C9 | C8 | 177.1° | 180.0° |
| C10 | O2 | C11 | H12 | 131.3° | 60.0° |
| C10 | O2 | C11 | H13 | 10.8° | 60.0° |
| O2 | C10 | C9 | H16 | 2.9° | 0.1° |
| C3 | N | C5 | C10 | 164.5° | 180.0° |
| C3 | N | C5 | C6 | 18.9° | 0.1° |
| N | C3 | C2 | C1 | 5.3° | 0.1° |
| N | C3 | C2 | H8 | 174.7° | 180.0° |
| C3 | N | C4 | H9 | 180.0° | 0.0° |
| C3 | N | C4 | H10 | 60.0° | 120.1° |
| C3 | N | C4 | H11 | 60.0° | 119.9° |
| C2 | C3 | N | C5 | 17.3° | 0.1° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 4.5° | 0.1° |
| C3 | C2 | C1 | O | 173.0° | 179.7° |
| N | C5 | C10 | C6 | 176.5° | 179.9° |
| N | C5 | C10 | C9 | 175.3° | 179.9° |
| N | C5 | C6 | C1 | 8.1° | 0.1° |
| N | C5 | C6 | C7 | 175.4° | 179.8° |
| C5 | N | C4 | H9 | 3.3° | 180.0° |
| C5 | N | C4 | H10 | 116.8° | 60.0° |
| C5 | N | C4 | H11 | 123.2° | 60.0° |
| C5 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C5 | C6 | C1 | 175.2° | 180.0° |
| C10 | C5 | C6 | C7 | 1.3° | 0.2° |
| C5 | C10 | C9 | H16 | 179.4° | 179.9° |
| C9 | C10 | C5 | C6 | 1.2° | 0.0° |
| C10 | C9 | C8 | H16 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.2° |
| C10 | C9 | C8 | H17 | 179.9° | 179.9° |
| C5 | C6 | C1 | C2 | 2.9° | 0.1° |
| C5 | C6 | C1 | C7 | 176.3° | 179.8° |
| C5 | C6 | C1 | O | 174.8° | 179.7° |
| C5 | C6 | C7 | C8 | 0.8° | 0.4° |
| C5 | C6 | C7 | H18 | 179.2° | 180.0° |
| C2 | C1 | C6 | O | 177.7° | 179.6° |
| C2 | C1 | C6 | C7 | 173.4° | 179.7° |
| C2 | C1 | O | C | 11.4° | 0.3° |
| C9 | C8 | C7 | C6 | 0.2° | 0.4° |
| C9 | C8 | C7 | H17 | 180.0° | 179.9° |
| C9 | C8 | C7 | H18 | 179.8° | 180.0° |
| C1 | C6 | C7 | C8 | 175.5° | 179.8° |
| C6 | C1 | O | C | 171.0° | 180.0° |
| C6 | C1 | C2 | H8 | 175.5° | 180.0° |
| C1 | C6 | C7 | H18 | 4.5° | 0.2° |
| O | C1 | C6 | C7 | 8.9° | 0.1° |
| O | C1 | C2 | H8 | 7.1° | 0.3° |
| C1 | O | C | H19 | 180.0° | 60.0° |
| C1 | O | C | H20 | 60.0° | 59.9° |
| C1 | O | C | H21 | 60.0° | 180.0° |
| C6 | C7 | C8 | H18 | 180.0° | 179.6° |
| C6 | C7 | C8 | H17 | 179.8° | 179.8° |
| C7 | C8 | C9 | H16 | 179.9° | 179.9° |
| O | C | H19 | H20 | 120.0° | 120.0° |
| O | C | H19 | H21 | 120.0° | 120.0° |
| O | C | H20 | H21 | 120.0° | 120.0° |
| H1 | C12 | C11 | H12 | 94.0° | 65.0° |
| H1 | C12 | C11 | H13 | 145.5° | 175.0° |
| H1 | C12 | O3 | H15 | 65.0° | 180.0° |
| H2 | C14 | H3 | H4 | 120.0° | 120.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H9 | C4 | H10 | H11 | 119.9° | 119.9° |
| H16 | C9 | C8 | H17 | 0.1° | 0.0° |
| H17 | C8 | C7 | H18 | 0.2° | 0.1° |
| H19 | C | H20 | H21 | 120.0° | 120.0° |
