7WW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.55Å | 1.53Å | |
| C20 | C19 | sing | 1.55Å | 1.52Å | |
| C21 | N3 | sing | 1.48Å | 1.47Å | |
| C19 | C18 | sing | 1.54Å | 1.52Å | |
| N3 | C18 | sing | 1.47Å | 1.47Å | |
| N3 | C17 | sing | 1.35Å | 1.38Å | |
| O2 | C17 | doub | 1.22Å | 1.23Å | |
| C17 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.36Å | Aromatic |
| C10 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| N1 | C5 | sing | 1.40Å | 1.44Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.73Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C20 | C21 | 113.9° | 111.0° |
| O3 | C20 | C19 | 110.8° | 110.9° |
| O3 | C20 | H6 | 110.8° | 110.9° |
| C20 | O3 | H20 | 109.5° | 114.0° |
| C21 | C20 | C19 | 102.2° | 101.6° |
| C20 | C21 | N3 | 105.0° | 104.9° |
| C21 | C20 | H6 | 109.3° | 111.0° |
| C20 | C21 | H7 | 110.6° | 110.4° |
| C20 | C21 | H8 | 110.6° | 110.4° |
| C20 | C19 | C18 | 102.5° | 103.0° |
| C20 | C19 | H4 | 111.2° | 110.8° |
| C20 | C19 | H5 | 111.2° | 110.9° |
| C19 | C20 | H6 | 109.4° | 111.1° |
| C21 | N3 | C18 | 110.0° | 108.5° |
| C21 | N3 | C17 | 121.8° | 125.7° |
| N3 | C21 | H7 | 110.6° | 110.3° |
| N3 | C21 | H8 | 110.6° | 110.4° |
| C19 | C18 | N3 | 101.9° | 107.4° |
| C19 | C18 | H2 | 111.3° | 109.9° |
| C19 | C18 | H3 | 111.3° | 109.9° |
| C18 | C19 | H4 | 111.2° | 110.7° |
| C18 | C19 | H5 | 111.2° | 110.7° |
| C18 | N3 | C17 | 128.2° | 125.8° |
| N3 | C18 | H2 | 111.3° | 109.9° |
| N3 | C18 | H3 | 111.3° | 109.9° |
| N3 | C17 | O2 | 118.9° | 120.0° |
| N3 | C17 | C8 | 124.0° | 120.0° |
| O2 | C17 | C8 | 117.1° | 120.0° |
| C17 | C8 | C9 | 122.2° | 126.3° |
| C17 | C8 | N2 | 127.9° | 126.3° |
| C9 | C8 | N2 | 109.9° | 107.4° |
| C8 | C9 | C10 | 107.0° | 105.4° |
| C8 | C9 | H19 | 126.5° | 127.3° |
| C8 | N2 | N1 | 105.4° | 110.4° |
| C9 | C10 | N1 | 105.3° | 106.8° |
| C9 | C10 | C11 | 129.4° | 126.6° |
| C10 | C9 | H19 | 126.5° | 127.3° |
| N2 | N1 | C10 | 111.7° | 109.9° |
| N2 | N1 | C5 | 119.1° | 125.0° |
| N1 | C10 | C11 | 124.4° | 126.5° |
| C10 | N1 | C5 | 128.7° | 125.1° |
| C10 | C11 | C12 | 121.0° | 120.2° |
| C10 | C11 | C16 | 121.6° | 120.1° |
| N1 | C5 | C6 | 120.9° | 120.0° |
| N1 | C5 | C4 | 118.9° | 120.0° |
| C12 | C11 | C16 | 117.2° | 119.7° |
| C11 | C12 | C13 | 120.9° | 119.9° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C11 | C16 | CL1 | 121.0° | 120.1° |
| C11 | C16 | C15 | 122.0° | 119.8° |
| C12 | C13 | C14 | 120.1° | 120.2° |
| C13 | C12 | H12 | 119.6° | 120.1° |
| C12 | C13 | H13 | 120.0° | 119.9° |
| C6 | C5 | C4 | 120.1° | 119.9° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C5 | C6 | H17 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C5 | C4 | H16 | 120.2° | 120.0° |
| C6 | C7 | C2 | 120.4° | 120.0° |
| C7 | C6 | H17 | 120.1° | 120.0° |
| C6 | C7 | H18 | 119.8° | 120.0° |
| CL1 | C16 | C15 | 117.0° | 120.1° |
| C16 | C15 | C14 | 119.2° | 120.1° |
| C16 | C15 | H1 | 120.4° | 119.9° |
| C13 | C14 | C15 | 120.4° | 120.3° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 119.8° | 119.9° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C4 | C3 | H15 | 119.7° | 119.9° |
| C3 | C4 | H16 | 120.2° | 120.1° |
| C7 | C2 | C3 | 119.7° | 120.0° |
| C7 | C2 | O1 | 119.8° | 120.0° |
| C2 | C7 | H18 | 119.8° | 120.0° |
| C14 | C15 | H1 | 120.4° | 119.9° |
| C15 | C14 | H14 | 119.8° | 119.8° |
| C3 | C2 | O1 | 120.5° | 120.0° |
| C2 | C3 | H15 | 119.8° | 120.0° |
| C2 | O1 | C1 | 117.4° | 117.0° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| H2 | C18 | H3 | 109.5° | 109.9° |
| H4 | C19 | H5 | 109.5° | 110.6° |
| H7 | C21 | H8 | 109.5° | 110.3° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C20 | C21 | C19 | 119.6° | 118.0° |
| O3 | C20 | C21 | H6 | 124.5° | 123.8° |
| O3 | C20 | C19 | H6 | 122.4° | 123.8° |
| O3 | C20 | C21 | N3 | 94.3° | 155.1° |
| O3 | C20 | C19 | C18 | 80.9° | 153.6° |
| O3 | C20 | C19 | H4 | 37.9° | 88.1° |
| O3 | C20 | C19 | H5 | 160.2° | 35.1° |
| O3 | C20 | C21 | H7 | 146.4° | 86.1° |
| O3 | C20 | C21 | H8 | 24.9° | 36.1° |
| C21 | C20 | C19 | H6 | 115.8° | 118.1° |
| C20 | C21 | N3 | H7 | 119.3° | 118.8° |
| C20 | C21 | N3 | H8 | 119.3° | 118.9° |
| C21 | C20 | C19 | C18 | 40.8° | 35.5° |
| C20 | C21 | N3 | C18 | 0.2° | 24.2° |
| C20 | C21 | N3 | C17 | 178.4° | 155.9° |
| C21 | C20 | C19 | H4 | 159.7° | 153.8° |
| C21 | C20 | C19 | H5 | 78.0° | 83.0° |
| C20 | C21 | H7 | H8 | 122.1° | 122.3° |
| C21 | C20 | O3 | H20 | 180.0° | 61.4° |
| C19 | C20 | C21 | N3 | 25.3° | 37.1° |
| C20 | C19 | C18 | H4 | 118.9° | 118.4° |
| C20 | C19 | C18 | H5 | 118.9° | 118.6° |
| C20 | C19 | C18 | N3 | 40.8° | 22.1° |
| C20 | C19 | C18 | H2 | 78.0° | 141.6° |
| C20 | C19 | C18 | H3 | 159.5° | 97.4° |
| C20 | C19 | H4 | H5 | 123.2° | 123.3° |
| C19 | C20 | C21 | H7 | 94.0° | 155.9° |
| C19 | C20 | C21 | H8 | 144.6° | 81.9° |
| C19 | C20 | O3 | H20 | 65.4° | 173.6° |
| C21 | N3 | C18 | C19 | 25.5° | 1.1° |
| C21 | N3 | C18 | C17 | 178.5° | 179.9° |
| C21 | N3 | C17 | O2 | 3.8° | 0.0° |
| C21 | N3 | C17 | C8 | 179.9° | 179.9° |
| C21 | N3 | C18 | H2 | 93.2° | 118.3° |
| C21 | N3 | C18 | H3 | 144.3° | 120.6° |
| N3 | C21 | C20 | H6 | 141.1° | 81.1° |
| N3 | C21 | H7 | H8 | 122.1° | 122.3° |
| C19 | C18 | N3 | H2 | 118.8° | 119.5° |
| C19 | C18 | N3 | H3 | 118.8° | 119.5° |
| C19 | C18 | N3 | C17 | 152.9° | 179.0° |
| C19 | C18 | H2 | H3 | 123.5° | 121.0° |
| C18 | C19 | H4 | H5 | 123.2° | 123.1° |
| C18 | C19 | C20 | H6 | 156.6° | 82.7° |
| C18 | N3 | C17 | O2 | 177.9° | 179.9° |
| C18 | N3 | C17 | C8 | 1.6° | 0.2° |
| N3 | C18 | H2 | H3 | 123.5° | 121.1° |
| N3 | C18 | C19 | H4 | 159.6° | 140.5° |
| N3 | C18 | C19 | H5 | 78.1° | 96.4° |
| C18 | N3 | C21 | H7 | 119.5° | 143.0° |
| C18 | N3 | C21 | H8 | 119.1° | 94.7° |
| N3 | C17 | O2 | C8 | 176.5° | 179.9° |
| N3 | C17 | C8 | C9 | 176.1° | 180.0° |
| N3 | C17 | C8 | N2 | 2.1° | 0.4° |
| C17 | N3 | C18 | H2 | 88.3° | 61.6° |
| C17 | N3 | C18 | H3 | 34.2° | 59.5° |
| C17 | N3 | C21 | H7 | 59.1° | 37.1° |
| C17 | N3 | C21 | H8 | 62.3° | 85.2° |
| O2 | C17 | C8 | C9 | 0.2° | 0.1° |
| O2 | C17 | C8 | N2 | 178.4° | 179.7° |
| C17 | C8 | C9 | N2 | 178.5° | 179.7° |
| C17 | C8 | C9 | C10 | 177.7° | 179.9° |
| C17 | C8 | N2 | N1 | 176.7° | 179.9° |
| C17 | C8 | C9 | H19 | 2.3° | 0.1° |
| C8 | C9 | C10 | H19 | 180.0° | 180.0° |
| C9 | C8 | N2 | N1 | 1.7° | 0.4° |
| C8 | C9 | C10 | N1 | 7.6° | 0.0° |
| C8 | C9 | C10 | C11 | 176.6° | 179.7° |
| N2 | C8 | C9 | C10 | 3.8° | 0.3° |
| C8 | N2 | N1 | C10 | 6.9° | 0.4° |
| C8 | N2 | N1 | C5 | 179.7° | 179.6° |
| N2 | C8 | C9 | H19 | 176.2° | 179.8° |
| C9 | C10 | N1 | N2 | 9.2° | 0.3° |
| C9 | C10 | N1 | C11 | 169.6° | 179.7° |
| C9 | C10 | N1 | C5 | 178.9° | 179.8° |
| C9 | C10 | C11 | C12 | 43.9° | 130.6° |
| C9 | C10 | C11 | C16 | 130.0° | 49.4° |
| N2 | N1 | C10 | C5 | 172.0° | 180.0° |
| N2 | N1 | C10 | C11 | 178.8° | 180.0° |
| N2 | N1 | C5 | C6 | 48.6° | 42.8° |
| N2 | N1 | C5 | C4 | 135.8° | 137.5° |
| N1 | C10 | C11 | C12 | 123.1° | 49.7° |
| N1 | C10 | C11 | C16 | 63.0° | 130.3° |
| C10 | N1 | C5 | C6 | 122.9° | 137.1° |
| C10 | N1 | C5 | C4 | 52.7° | 42.6° |
| N1 | C10 | C9 | H19 | 172.4° | 180.0° |
| C11 | C10 | N1 | C5 | 9.2° | 0.0° |
| C10 | C11 | C12 | C16 | 174.1° | 180.0° |
| C10 | C11 | C12 | C13 | 178.8° | 180.0° |
| C10 | C11 | C16 | CL1 | 3.1° | 0.0° |
| C10 | C11 | C16 | C15 | 177.9° | 180.0° |
| C10 | C11 | C12 | H12 | 1.1° | 0.0° |
| C11 | C10 | C9 | H19 | 3.4° | 0.2° |
| N1 | C5 | C6 | C4 | 175.6° | 179.7° |
| N1 | C5 | C6 | C7 | 177.7° | 180.0° |
| N1 | C5 | C4 | C3 | 178.8° | 179.7° |
| N1 | C5 | C4 | H16 | 1.2° | 0.3° |
| N1 | C5 | C6 | H17 | 2.4° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C16 | CL1 | 177.2° | 180.0° |
| C12 | C11 | C16 | C15 | 3.8° | 0.0° |
| C11 | C12 | C13 | C14 | 3.1° | 0.0° |
| C11 | C12 | C13 | H13 | 176.9° | 180.0° |
| C16 | C11 | C12 | C13 | 4.7° | 0.0° |
| C11 | C16 | CL1 | C15 | 179.1° | 180.0° |
| C11 | C16 | C15 | C14 | 1.1° | 0.0° |
| C11 | C16 | C15 | H1 | 178.9° | 179.8° |
| C16 | C11 | C12 | H12 | 175.3° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H14 | 179.7° | 179.7° |
| C5 | C6 | C7 | H17 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 3.2° | 0.0° |
| C5 | C6 | C7 | C2 | 0.4° | 0.6° |
| C6 | C5 | C4 | H16 | 176.9° | 180.0° |
| C5 | C6 | C7 | H18 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 2.1° | 0.3° |
| C5 | C4 | C3 | H16 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.6° | 0.0° |
| C5 | C4 | C3 | H15 | 177.4° | 180.0° |
| C4 | C5 | C6 | H17 | 177.9° | 180.0° |
| C6 | C7 | C2 | H18 | 180.0° | 179.4° |
| C6 | C7 | C2 | C3 | 0.2° | 0.6° |
| C6 | C7 | C2 | O1 | 178.6° | 179.7° |
| CL1 | C16 | C15 | C14 | 179.8° | 180.0° |
| CL1 | C16 | C15 | H1 | 0.2° | 0.2° |
| C16 | C15 | C14 | C13 | 0.7° | 0.1° |
| C16 | C15 | C14 | H1 | 180.0° | 179.8° |
| C16 | C15 | C14 | H14 | 179.3° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.6° |
| C13 | C14 | C15 | H1 | 179.3° | 179.8° |
| C14 | C13 | C12 | H12 | 176.9° | 180.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.3° |
| C4 | C3 | C2 | H15 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 179.6° | 180.0° |
| C7 | C2 | C3 | O1 | 178.8° | 179.7° |
| C7 | C2 | O1 | C1 | 173.2° | 0.3° |
| C7 | C2 | C3 | H15 | 179.1° | 179.7° |
| C2 | C7 | C6 | H17 | 179.6° | 179.7° |
| C15 | C14 | C13 | H13 | 179.7° | 179.9° |
| C3 | C2 | O1 | C1 | 5.6° | 180.0° |
| C2 | C3 | C4 | H16 | 177.5° | 180.0° |
| C3 | C2 | C7 | H18 | 179.8° | 180.0° |
| C2 | O1 | C1 | H9 | 180.0° | 180.0° |
| C2 | O1 | C1 | H10 | 60.0° | 60.0° |
| C2 | O1 | C1 | H11 | 60.0° | 60.0° |
| O1 | C2 | C3 | H15 | 0.4° | 0.0° |
| O1 | C2 | C7 | H18 | 1.4° | 0.3° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H11 | 120.0° | 120.1° |
| H1 | C15 | C14 | H14 | 0.7° | 0.1° |
| H2 | C18 | C19 | H4 | 40.9° | 100.0° |
| H2 | C18 | C19 | H5 | 163.1° | 23.0° |
| H3 | C18 | C19 | H4 | 81.6° | 21.0° |
| H3 | C18 | C19 | H5 | 40.7° | 144.0° |
| H4 | C19 | C20 | H6 | 84.5° | 35.7° |
| H5 | C19 | C20 | H6 | 37.8° | 158.9° |
| H6 | C20 | C21 | H7 | 21.8° | 37.7° |
| H6 | C20 | C21 | H8 | 99.6° | 160.0° |
| H6 | C20 | O3 | H20 | 56.2° | 62.5° |
| H9 | C1 | H10 | H11 | 119.9° | 119.9° |
| H12 | C12 | C13 | H13 | 3.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.3° | 0.3° |
| H15 | C3 | C4 | H16 | 2.5° | 0.0° |
| H17 | C6 | C7 | H18 | 0.4° | 0.3° |
