1MY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C22 | doub | 1.21Å | 1.25Å | |
| O5 | C22 | sing | 1.34Å | 1.25Å | |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| CL2 | C19 | sing | 1.74Å | 1.73Å | |
| C21 | C7 | sing | 1.53Å | 1.56Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.46Å | |
| O1 | C6 | sing | 1.43Å | 1.44Å | |
| C20 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.50Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C6 | sing | 1.51Å | 1.52Å | |
| C10 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.34Å | 1.43Å | |
| C5 | C9 | sing | 1.51Å | 1.55Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C9 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.74Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.46Å | 1.49Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| O3 | C2 | sing | 1.43Å | 1.44Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| O5 | H9 | sing | 0.97Å | 0.95Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C22 | O5 | 125.4° | 119.9° |
| O4 | C22 | C21 | 117.8° | 120.0° |
| O5 | C22 | C21 | 116.8° | 120.0° |
| C22 | O5 | H9 | 109.5° | 117.0° |
| C22 | C21 | C7 | 110.9° | 109.5° |
| C22 | C21 | H7 | 109.1° | 109.5° |
| C22 | C21 | H8 | 109.1° | 109.5° |
| CL2 | C19 | C20 | 119.7° | 120.0° |
| CL2 | C19 | C18 | 120.3° | 120.0° |
| C21 | C7 | O1 | 111.9° | 109.4° |
| C21 | C7 | C8 | 111.3° | 109.4° |
| C21 | C7 | H6 | 106.5° | 109.3° |
| C7 | C21 | H7 | 109.1° | 109.4° |
| C7 | C21 | H8 | 109.1° | 109.5° |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C19 | C20 | C10 | 119.6° | 120.0° |
| C19 | C20 | H1 | 120.2° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C19 | C18 | H2 | 119.9° | 120.0° |
| C7 | O1 | C6 | 113.0° | 113.0° |
| O1 | C7 | C8 | 112.4° | 109.8° |
| O1 | C7 | H6 | 107.6° | 109.4° |
| O1 | C6 | C10 | 111.9° | 109.6° |
| O1 | C6 | C5 | 111.4° | 108.7° |
| O1 | C6 | H5 | 108.1° | 109.7° |
| C20 | C10 | C6 | 120.7° | 120.0° |
| C20 | C10 | C16 | 120.5° | 120.1° |
| C10 | C20 | H1 | 120.2° | 120.0° |
| C7 | C8 | O2 | 117.4° | 118.9° |
| C7 | C8 | N1 | 121.4° | 122.3° |
| C8 | C7 | H6 | 106.8° | 109.4° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C17 | C18 | H2 | 119.9° | 120.0° |
| C18 | C17 | H3 | 120.0° | 120.0° |
| C6 | C10 | C16 | 118.8° | 119.9° |
| C10 | C6 | C5 | 111.3° | 109.7° |
| C10 | C6 | H5 | 107.1° | 109.6° |
| C10 | C16 | C17 | 119.7° | 120.0° |
| C10 | C16 | H4 | 120.1° | 120.0° |
| C16 | C17 | H3 | 120.0° | 120.0° |
| C17 | C16 | H4 | 120.2° | 120.0° |
| C6 | C5 | C9 | 113.5° | 109.4° |
| C6 | C5 | N1 | 109.7° | 110.0° |
| C5 | C6 | H5 | 106.9° | 109.6° |
| C6 | C5 | H19 | 106.3° | 109.4° |
| C14 | C15 | C9 | 120.1° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H22 | 119.9° | 120.0° |
| C14 | C15 | H23 | 120.0° | 120.0° |
| C15 | C9 | C5 | 123.0° | 120.0° |
| C15 | C9 | C11 | 119.5° | 120.0° |
| C9 | C15 | H23 | 119.9° | 120.0° |
| C14 | C13 | CL1 | 120.8° | 120.0° |
| C14 | C13 | C12 | 119.8° | 120.0° |
| C13 | C14 | H22 | 119.9° | 120.0° |
| O2 | C8 | N1 | 121.2° | 118.8° |
| C8 | N1 | C5 | 121.1° | 122.5° |
| C8 | N1 | C1 | 122.8° | 118.7° |
| C9 | C5 | N1 | 113.4° | 109.4° |
| C5 | C9 | C11 | 117.6° | 120.0° |
| C9 | C5 | H19 | 106.2° | 109.4° |
| C5 | N1 | C1 | 115.9° | 118.7° |
| N1 | C5 | H19 | 107.1° | 109.3° |
| C9 | C11 | C12 | 120.4° | 120.1° |
| C9 | C11 | H20 | 119.8° | 120.0° |
| CL1 | C13 | C12 | 119.4° | 120.0° |
| C13 | C12 | C11 | 120.1° | 119.9° |
| C13 | C12 | H21 | 120.0° | 120.0° |
| N1 | C1 | C3 | 113.3° | 109.5° |
| N1 | C1 | C2 | 110.2° | 109.5° |
| N1 | C1 | H10 | 107.4° | 109.5° |
| C12 | C11 | H20 | 119.8° | 119.9° |
| C11 | C12 | H21 | 119.9° | 120.0° |
| C4 | C3 | C1 | 112.8° | 109.5° |
| C4 | C3 | H11 | 108.6° | 109.5° |
| C4 | C3 | H12 | 108.6° | 109.5° |
| C3 | C4 | H13 | 109.5° | 109.4° |
| C3 | C4 | H14 | 109.5° | 109.5° |
| C3 | C4 | H15 | 109.5° | 109.4° |
| C3 | C1 | C2 | 111.9° | 109.5° |
| C3 | C1 | H10 | 106.7° | 109.5° |
| C1 | C3 | H11 | 108.6° | 109.4° |
| C1 | C3 | H12 | 108.6° | 109.5° |
| C1 | C2 | O3 | 107.9° | 109.5° |
| C2 | C1 | H10 | 106.9° | 109.4° |
| C1 | C2 | H16 | 109.9° | 109.5° |
| C1 | C2 | H17 | 109.8° | 109.5° |
| O3 | C2 | H16 | 109.8° | 109.5° |
| O3 | C2 | H17 | 109.9° | 109.5° |
| C2 | O3 | H18 | 109.5° | 114.0° |
| H7 | C21 | H8 | 109.5° | 109.4° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.4° |
| H13 | C4 | H15 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.4° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C22 | O5 | C21 | 177.7° | 180.0° |
| O4 | C22 | C21 | C7 | 57.0° | 0.0° |
| O4 | C22 | C21 | H7 | 63.2° | 120.0° |
| O4 | C22 | C21 | H8 | 177.3° | 120.0° |
| O4 | C22 | O5 | H9 | 0.0° | 0.1° |
| O5 | C22 | C21 | C7 | 120.9° | 180.0° |
| O5 | C22 | C21 | H7 | 118.9° | 60.0° |
| O5 | C22 | C21 | H8 | 0.6° | 60.0° |
| C22 | C21 | C7 | H7 | 120.2° | 120.0° |
| C22 | C21 | C7 | H8 | 120.2° | 120.1° |
| C22 | C21 | C7 | O1 | 45.1° | 65.0° |
| C22 | C21 | C7 | C8 | 171.8° | 174.7° |
| C22 | C21 | C7 | H6 | 72.2° | 54.8° |
| C22 | C21 | H7 | H8 | 119.3° | 120.0° |
| C21 | C22 | O5 | H9 | 177.7° | 179.9° |
| CL2 | C19 | C20 | C18 | 180.0° | 179.9° |
| CL2 | C19 | C20 | C10 | 179.7° | 180.0° |
| CL2 | C19 | C18 | C17 | 180.0° | 180.0° |
| CL2 | C19 | C20 | H1 | 0.3° | 0.3° |
| CL2 | C19 | C18 | H2 | 0.1° | 0.1° |
| C21 | C7 | O1 | C8 | 126.1° | 120.1° |
| C21 | C7 | O1 | H6 | 116.7° | 119.8° |
| C21 | C7 | O1 | C6 | 86.4° | 70.6° |
| C21 | C7 | C8 | H6 | 115.8° | 119.8° |
| C21 | C7 | C8 | O2 | 60.1° | 75.7° |
| C21 | C7 | C8 | N1 | 121.8° | 104.2° |
| C7 | C21 | H7 | H8 | 119.3° | 120.0° |
| C19 | C20 | C10 | H1 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.0° | 0.1° |
| C19 | C20 | C10 | C6 | 180.0° | 179.7° |
| C19 | C20 | C10 | C16 | 0.4° | 0.1° |
| C20 | C19 | C18 | H2 | 180.0° | 180.0° |
| C18 | C19 | C20 | C10 | 0.3° | 0.1° |
| C19 | C18 | C17 | H2 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C18 | C19 | C20 | H1 | 179.7° | 179.8° |
| C19 | C18 | C17 | H3 | 179.9° | 180.0° |
| O1 | C7 | C8 | H6 | 117.8° | 120.1° |
| C7 | O1 | C6 | C10 | 168.7° | 171.9° |
| C7 | O1 | C6 | C5 | 66.0° | 68.3° |
| O1 | C7 | C8 | O2 | 173.5° | 164.1° |
| O1 | C7 | C8 | N1 | 4.6° | 15.9° |
| C7 | O1 | C6 | H5 | 51.1° | 51.5° |
| O1 | C7 | C21 | H7 | 165.3° | 55.0° |
| O1 | C7 | C21 | H8 | 75.1° | 175.0° |
| O1 | C6 | C10 | C20 | 36.2° | 140.8° |
| C6 | O1 | C7 | C8 | 39.6° | 49.6° |
| O1 | C6 | C10 | C5 | 125.3° | 119.2° |
| O1 | C6 | C10 | H5 | 118.3° | 120.5° |
| O1 | C6 | C10 | C16 | 143.3° | 39.0° |
| O1 | C6 | C5 | H5 | 117.8° | 119.9° |
| O1 | C6 | C5 | C9 | 75.1° | 71.0° |
| O1 | C6 | C5 | N1 | 53.0° | 49.1° |
| C6 | O1 | C7 | H6 | 156.9° | 169.7° |
| O1 | C6 | C5 | H19 | 168.5° | 169.2° |
| C20 | C10 | C6 | C16 | 179.6° | 179.8° |
| C20 | C10 | C16 | C17 | 0.3° | 0.1° |
| C20 | C10 | C6 | C5 | 89.0° | 99.9° |
| C20 | C10 | C16 | H4 | 179.7° | 179.9° |
| C20 | C10 | C6 | H5 | 154.5° | 20.4° |
| C7 | C8 | O2 | N1 | 178.1° | 180.0° |
| C7 | C8 | N1 | C5 | 5.0° | 1.9° |
| C7 | C8 | N1 | C1 | 179.1° | 178.1° |
| C8 | C7 | C21 | H7 | 68.0° | 65.4° |
| C8 | C7 | C21 | H8 | 51.6° | 54.6° |
| C18 | C17 | C16 | C10 | 0.0° | 0.1° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | H4 | 180.0° | 180.0° |
| C6 | C10 | C16 | C17 | 179.8° | 179.7° |
| C10 | C6 | C5 | H5 | 116.6° | 120.3° |
| C10 | C6 | C5 | C9 | 50.5° | 48.8° |
| C10 | C6 | C5 | N1 | 178.5° | 169.0° |
| C6 | C10 | C20 | H1 | 0.0° | 0.1° |
| C6 | C10 | C16 | H4 | 0.1° | 0.2° |
| C10 | C6 | C5 | H19 | 65.9° | 71.0° |
| C10 | C16 | C17 | H4 | 180.0° | 180.0° |
| C16 | C10 | C6 | C5 | 91.4° | 80.2° |
| C16 | C10 | C20 | H1 | 179.6° | 179.8° |
| C10 | C16 | C17 | H3 | 180.0° | 180.0° |
| C16 | C10 | C6 | H5 | 25.1° | 159.5° |
| C16 | C17 | C18 | H2 | 179.9° | 180.0° |
| C6 | C5 | C9 | C15 | 64.0° | 84.1° |
| C6 | C5 | N1 | C8 | 18.2° | 18.4° |
| C6 | C5 | C9 | N1 | 126.1° | 120.5° |
| C6 | C5 | C9 | H19 | 116.5° | 119.8° |
| C6 | C5 | N1 | H19 | 115.0° | 120.1° |
| C6 | C5 | C9 | C11 | 115.8° | 95.6° |
| C6 | C5 | N1 | C1 | 156.3° | 161.6° |
| C14 | C15 | C9 | H23 | 180.0° | 179.4° |
| C15 | C14 | C13 | H22 | 180.0° | 179.7° |
| C14 | C15 | C9 | C5 | 179.9° | 179.7° |
| C14 | C15 | C9 | C11 | 0.1° | 0.5° |
| C15 | C14 | C13 | CL1 | 179.6° | 179.7° |
| C15 | C14 | C13 | C12 | 0.0° | 0.3° |
| C9 | C15 | C14 | C13 | 0.2° | 0.6° |
| C15 | C9 | C5 | C11 | 179.8° | 179.8° |
| C15 | C9 | C5 | N1 | 62.1° | 36.4° |
| C15 | C9 | C11 | C12 | 0.5° | 0.2° |
| C15 | C9 | C5 | H19 | 179.5° | 156.1° |
| C15 | C9 | C11 | H20 | 179.5° | 179.8° |
| C9 | C15 | C14 | H22 | 179.8° | 179.7° |
| C14 | C13 | CL1 | C12 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | H21 | 179.5° | 179.9° |
| C13 | C14 | C15 | H23 | 179.9° | 180.0° |
| O2 | C8 | N1 | C5 | 177.0° | 178.1° |
| O2 | C8 | N1 | C1 | 2.8° | 1.9° |
| O2 | C8 | C7 | H6 | 55.8° | 44.0° |
| C8 | N1 | C5 | C9 | 109.9° | 101.8° |
| C8 | N1 | C5 | C1 | 174.5° | 180.0° |
| C8 | N1 | C1 | C3 | 51.9° | 113.8° |
| C8 | N1 | C1 | C2 | 74.4° | 126.2° |
| N1 | C8 | C7 | H6 | 122.4° | 136.0° |
| C8 | N1 | C1 | H10 | 169.5° | 6.3° |
| C8 | N1 | C5 | H19 | 133.2° | 138.5° |
| C9 | C5 | N1 | H19 | 116.9° | 119.8° |
| C9 | C5 | N1 | C1 | 75.6° | 78.2° |
| C5 | C9 | C11 | C12 | 179.7° | 180.0° |
| C9 | C5 | C6 | H5 | 167.0° | 169.1° |
| C5 | C9 | C11 | H20 | 0.3° | 0.0° |
| C5 | C9 | C15 | H23 | 0.1° | 0.3° |
| N1 | C5 | C9 | C11 | 118.1° | 143.9° |
| C5 | N1 | C1 | C3 | 133.7° | 66.2° |
| C5 | N1 | C1 | C2 | 100.0° | 53.8° |
| N1 | C5 | C6 | H5 | 64.9° | 70.7° |
| C5 | N1 | C1 | H10 | 16.1° | 173.8° |
| C9 | C11 | C12 | C13 | 0.7° | 0.0° |
| C9 | C11 | C12 | H20 | 180.0° | 180.0° |
| C11 | C9 | C5 | H19 | 0.7° | 24.2° |
| C9 | C11 | C12 | H21 | 179.3° | 180.0° |
| C11 | C9 | C15 | H23 | 179.9° | 180.0° |
| CL1 | C13 | C12 | C11 | 179.2° | 180.0° |
| CL1 | C13 | C12 | H21 | 0.8° | 0.0° |
| CL1 | C13 | C14 | H22 | 0.3° | 0.0° |
| C13 | C12 | C11 | H21 | 180.0° | 179.9° |
| C13 | C12 | C11 | H20 | 179.3° | 180.0° |
| C12 | C13 | C14 | H22 | 180.0° | 180.0° |
| N1 | C1 | C3 | C4 | 58.5° | 65.0° |
| N1 | C1 | C3 | C2 | 125.4° | 120.0° |
| N1 | C1 | C3 | H10 | 118.0° | 120.1° |
| N1 | C1 | C2 | H10 | 116.5° | 120.0° |
| N1 | C1 | C2 | O3 | 58.7° | 67.9° |
| N1 | C1 | C3 | H11 | 179.0° | 55.0° |
| N1 | C1 | C3 | H12 | 62.0° | 175.0° |
| N1 | C1 | C2 | H16 | 178.4° | 52.1° |
| N1 | C1 | C2 | H17 | 61.1° | 172.1° |
| C1 | N1 | C5 | H19 | 41.3° | 41.5° |
| C4 | C3 | C1 | H11 | 120.5° | 120.0° |
| C4 | C3 | C1 | H12 | 120.5° | 120.0° |
| C4 | C3 | C1 | C2 | 176.1° | 175.0° |
| C4 | C3 | C1 | H10 | 59.5° | 55.0° |
| C4 | C3 | H11 | H12 | 118.5° | 120.1° |
| C3 | C4 | H13 | H14 | 120.0° | 120.0° |
| C3 | C4 | H13 | H15 | 120.0° | 120.0° |
| C3 | C4 | H14 | H15 | 120.0° | 120.0° |
| C3 | C1 | C2 | H10 | 116.5° | 119.9° |
| C3 | C1 | C2 | O3 | 174.3° | 52.2° |
| C1 | C3 | H11 | H12 | 118.5° | 120.0° |
| C1 | C3 | C4 | H13 | 180.0° | 64.7° |
| C1 | C3 | C4 | H14 | 60.0° | 55.2° |
| C1 | C3 | C4 | H15 | 60.0° | 175.3° |
| C3 | C1 | C2 | H16 | 54.5° | 172.2° |
| C3 | C1 | C2 | H17 | 66.0° | 67.9° |
| C1 | C2 | O3 | H16 | 119.8° | 120.0° |
| C1 | C2 | O3 | H17 | 119.7° | 120.0° |
| C2 | C1 | C3 | H11 | 55.6° | 65.0° |
| C2 | C1 | C3 | H12 | 63.4° | 55.0° |
| C1 | C2 | H16 | H17 | 120.7° | 120.0° |
| C1 | C2 | O3 | H18 | 180.0° | 180.0° |
| O3 | C2 | C1 | H10 | 57.8° | 172.1° |
| O3 | C2 | H16 | H17 | 120.7° | 120.0° |
| H2 | C18 | C17 | H3 | 0.1° | 0.1° |
| H3 | C17 | C16 | H4 | 0.0° | 0.0° |
| H5 | C6 | C5 | H19 | 50.7° | 49.3° |
| H6 | C7 | C21 | H7 | 48.0° | 174.8° |
| H6 | C7 | C21 | H8 | 167.6° | 65.2° |
| H10 | C1 | C3 | H11 | 61.0° | 175.0° |
| H10 | C1 | C3 | H12 | 180.0° | 65.0° |
| H10 | C1 | C2 | H16 | 62.0° | 67.9° |
| H10 | C1 | C2 | H17 | 177.5° | 52.1° |
| H11 | C3 | C4 | H13 | 59.5° | 175.3° |
| H11 | C3 | C4 | H14 | 60.5° | 64.7° |
| H11 | C3 | C4 | H15 | 179.5° | 55.3° |
| H12 | C3 | C4 | H13 | 59.5° | 55.3° |
| H12 | C3 | C4 | H14 | 179.5° | 175.3° |
| H12 | C3 | C4 | H15 | 60.5° | 64.7° |
| H13 | C4 | H14 | H15 | 120.0° | 120.0° |
| H16 | C2 | O3 | H18 | 60.2° | 60.0° |
| H17 | C2 | O3 | H18 | 60.3° | 60.0° |
| H20 | C11 | C12 | H21 | 0.7° | 0.0° |
| H22 | C14 | C15 | H23 | 0.2° | 0.3° |
