08E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N23 | doub | 1.32Å | 1.36Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| N23 | C24 | sing | 1.32Å | 1.36Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| O13 | C11 | doub | 1.22Å | 1.22Å | |
| C24 | N27 | sing | 1.39Å | 1.39Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C12 | sing | 1.51Å | 1.50Å | |
| C20 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| O14 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | C7 | sing | 1.46Å | 1.46Å | |
| C12 | N6 | sing | 1.46Å | 1.45Å | |
| O28 | C15 | doub | 1.22Å | 1.25Å | |
| C7 | N6 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| N6 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.38Å | |
| C15 | C1 | sing | 1.42Å | 1.52Å | |
| N16 | C19 | sing | 1.36Å | 1.38Å | |
| C8 | C1 | sing | 1.47Å | 1.44Å | |
| C8 | C4 | sing | 1.47Å | 1.42Å | Aromatic |
| C5 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C17 | doub | 1.39Å | 1.35Å | |
| C19 | C18 | doub | 1.36Å | 1.35Å | |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.45Å | |
| C9 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | CL2 | sing | 1.74Å | 1.74Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N27 | H13 | sing | 0.97Å | 1.00Å | |
| N27 | H14 | sing | 0.97Å | 1.00Å | |
| O14 | H15 | sing | 0.97Å | 0.95Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N23 | C22 | C21 | 124.4° | 120.8° |
| C22 | N23 | C24 | 117.9° | 121.7° |
| N23 | C22 | H6 | 117.8° | 119.5° |
| C22 | C21 | C20 | 117.4° | 119.3° |
| C22 | C21 | H3 | 121.3° | 120.4° |
| C21 | C22 | H6 | 117.8° | 119.6° |
| N23 | C24 | N27 | 118.2° | 119.7° |
| N23 | C24 | C25 | 121.7° | 120.6° |
| C21 | C20 | C12 | 115.4° | 120.7° |
| C21 | C20 | C25 | 119.8° | 118.5° |
| C20 | C21 | H3 | 121.3° | 120.3° |
| O13 | C11 | O14 | 120.7° | 120.0° |
| O13 | C11 | C7 | 126.1° | 120.0° |
| N27 | C24 | C25 | 120.1° | 119.7° |
| C24 | N27 | H13 | 109.5° | 120.0° |
| C24 | N27 | H14 | 109.5° | 120.0° |
| C24 | C25 | C20 | 118.7° | 119.1° |
| C24 | C25 | H5 | 120.6° | 120.4° |
| C12 | C20 | C25 | 124.8° | 120.7° |
| C20 | C12 | N6 | 111.3° | 109.5° |
| C20 | C12 | H11 | 108.8° | 109.4° |
| C20 | C12 | H12 | 108.9° | 109.4° |
| C20 | C25 | H5 | 120.6° | 120.5° |
| O14 | C11 | C7 | 112.9° | 120.0° |
| C11 | O14 | H15 | 109.5° | 114.0° |
| C11 | C7 | N6 | 121.9° | 125.6° |
| C11 | C7 | C8 | 133.1° | 125.5° |
| C12 | N6 | C7 | 124.7° | 124.9° |
| C12 | N6 | C5 | 122.6° | 125.0° |
| N6 | C12 | H11 | 108.9° | 109.5° |
| N6 | C12 | H12 | 108.8° | 109.5° |
| O28 | C15 | N16 | 122.3° | 120.1° |
| O28 | C15 | C1 | 121.5° | 120.1° |
| N6 | C7 | C8 | 105.0° | 108.9° |
| C7 | N6 | C5 | 112.8° | 110.1° |
| C7 | C8 | C1 | 127.0° | 126.8° |
| C7 | C8 | C4 | 108.8° | 106.4° |
| N6 | C5 | C10 | 130.3° | 132.6° |
| N6 | C5 | C4 | 106.4° | 108.0° |
| N16 | C15 | C1 | 116.2° | 119.9° |
| C15 | N16 | C19 | 124.0° | 121.0° |
| C15 | N16 | H10 | 118.0° | 119.5° |
| C15 | C1 | C8 | 118.0° | 120.6° |
| C15 | C1 | C17 | 118.0° | 118.8° |
| N16 | C19 | C18 | 120.7° | 121.2° |
| N16 | C19 | H9 | 119.7° | 119.4° |
| C19 | N16 | H10 | 118.0° | 119.5° |
| C1 | C8 | C4 | 124.2° | 126.8° |
| C8 | C1 | C17 | 123.9° | 120.6° |
| C8 | C4 | C5 | 107.0° | 106.6° |
| C8 | C4 | C2 | 134.6° | 133.4° |
| C10 | C5 | C4 | 123.3° | 119.3° |
| C5 | C10 | C9 | 117.3° | 120.0° |
| C5 | C10 | H1 | 121.4° | 120.0° |
| C5 | C4 | C2 | 118.4° | 120.0° |
| C1 | C17 | C18 | 121.7° | 119.0° |
| C1 | C17 | H8 | 119.1° | 120.5° |
| C19 | C18 | C17 | 119.4° | 120.1° |
| C19 | C18 | H7 | 120.3° | 119.9° |
| C18 | C19 | H9 | 119.6° | 119.4° |
| C10 | C9 | C3 | 120.9° | 120.7° |
| C9 | C10 | H1 | 121.4° | 120.0° |
| C10 | C9 | H2 | 119.6° | 119.6° |
| C4 | C2 | C3 | 118.9° | 119.7° |
| C4 | C2 | H4 | 120.5° | 120.2° |
| C17 | C18 | H7 | 120.3° | 120.0° |
| C18 | C17 | H8 | 119.2° | 120.5° |
| C9 | C3 | C2 | 121.3° | 120.3° |
| C9 | C3 | CL2 | 119.6° | 119.8° |
| C3 | C9 | H2 | 119.6° | 119.7° |
| C2 | C3 | CL2 | 119.1° | 119.9° |
| C3 | C2 | H4 | 120.6° | 120.1° |
| H11 | C12 | H12 | 110.1° | 109.5° |
| H13 | N27 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C22 | C21 | H6 | 180.0° | 180.0° |
| N23 | C22 | C21 | C20 | 0.5° | 0.0° |
| C22 | N23 | C24 | N27 | 179.2° | 179.7° |
| C22 | N23 | C24 | C25 | 0.2° | 0.3° |
| N23 | C22 | C21 | H3 | 179.5° | 179.7° |
| C21 | C22 | N23 | C24 | 0.6° | 0.0° |
| C22 | C21 | C20 | H3 | 180.0° | 179.7° |
| C22 | C21 | C20 | C12 | 179.6° | 179.7° |
| C22 | C21 | C20 | C25 | 0.1° | 0.3° |
| N23 | C24 | N27 | C25 | 179.4° | 180.0° |
| N23 | C24 | C25 | C20 | 0.2° | 0.5° |
| N23 | C24 | C25 | H5 | 179.9° | 180.0° |
| C24 | N23 | C22 | H6 | 179.4° | 180.0° |
| N23 | C24 | N27 | H13 | 0.0° | 180.0° |
| N23 | C24 | N27 | H14 | 120.0° | 0.0° |
| C21 | C20 | C25 | C24 | 0.2° | 0.5° |
| C21 | C20 | C12 | C25 | 179.7° | 180.0° |
| C21 | C20 | C12 | N6 | 162.5° | 90.0° |
| C21 | C20 | C25 | H5 | 179.8° | 180.0° |
| C20 | C21 | C22 | H6 | 179.5° | 180.0° |
| C21 | C20 | C12 | H11 | 42.5° | 150.0° |
| C21 | C20 | C12 | H12 | 77.5° | 30.0° |
| O13 | C11 | O14 | C7 | 173.9° | 179.9° |
| O13 | C11 | C7 | N6 | 40.7° | 180.0° |
| O13 | C11 | C7 | C8 | 138.6° | 0.2° |
| O13 | C11 | O14 | H15 | 0.0° | 0.0° |
| N27 | C24 | C25 | C20 | 179.6° | 179.4° |
| N27 | C24 | C25 | H5 | 0.5° | 0.0° |
| C24 | N27 | H13 | H14 | 120.0° | 180.0° |
| C24 | C25 | C20 | C12 | 179.9° | 179.5° |
| C24 | C25 | C20 | H5 | 180.0° | 179.4° |
| C25 | C24 | N27 | H13 | 179.4° | 0.0° |
| C25 | C24 | N27 | H14 | 60.6° | 180.0° |
| C20 | C12 | N6 | H11 | 120.0° | 120.0° |
| C20 | C12 | N6 | H12 | 120.0° | 120.0° |
| C20 | C12 | N6 | C7 | 72.3° | 90.0° |
| C20 | C12 | N6 | C5 | 108.0° | 90.0° |
| C12 | C20 | C21 | H3 | 0.4° | 0.0° |
| C12 | C20 | C25 | H5 | 0.1° | 0.0° |
| C20 | C12 | H11 | H12 | 119.2° | 119.9° |
| C25 | C20 | C12 | N6 | 17.7° | 90.0° |
| C25 | C20 | C21 | H3 | 179.9° | 180.0° |
| C25 | C20 | C12 | H11 | 137.8° | 30.0° |
| C25 | C20 | C12 | H12 | 102.2° | 150.0° |
| O14 | C11 | C7 | N6 | 145.8° | 0.0° |
| O14 | C11 | C7 | C8 | 34.9° | 179.9° |
| C11 | C7 | N6 | C12 | 0.1° | 0.1° |
| C11 | C7 | N6 | C8 | 179.4° | 179.9° |
| C11 | C7 | N6 | C5 | 179.9° | 180.0° |
| C11 | C7 | C8 | C1 | 1.1° | 0.7° |
| C11 | C7 | C8 | C4 | 180.0° | 180.0° |
| C7 | C11 | O14 | H15 | 173.9° | 179.9° |
| C12 | N6 | C7 | C5 | 179.8° | 180.0° |
| C12 | N6 | C7 | C8 | 179.3° | 179.9° |
| C12 | N6 | C5 | C10 | 0.5° | 0.1° |
| C12 | N6 | C5 | C4 | 179.7° | 180.0° |
| N6 | C12 | H11 | H12 | 119.2° | 120.1° |
| O28 | C15 | N16 | C1 | 179.6° | 179.7° |
| O28 | C15 | N16 | C19 | 178.7° | 180.0° |
| O28 | C15 | C1 | C8 | 0.0° | 0.0° |
| O28 | C15 | C1 | C17 | 177.6° | 180.0° |
| O28 | C15 | N16 | H10 | 1.3° | 0.3° |
| N6 | C7 | C8 | C1 | 178.2° | 179.2° |
| N6 | C7 | C8 | C4 | 0.6° | 0.1° |
| C7 | N6 | C5 | C10 | 179.3° | 180.0° |
| C7 | N6 | C5 | C4 | 0.1° | 0.0° |
| C7 | N6 | C12 | H11 | 47.8° | 30.0° |
| C7 | N6 | C12 | H12 | 167.7° | 150.1° |
| C8 | C7 | N6 | C5 | 0.5° | 0.1° |
| C7 | C8 | C1 | C15 | 47.2° | 89.1° |
| C7 | C8 | C1 | C4 | 178.7° | 179.2° |
| C7 | C8 | C4 | C5 | 0.6° | 0.1° |
| C7 | C8 | C1 | C17 | 135.3° | 90.8° |
| C7 | C8 | C4 | C2 | 180.0° | 179.4° |
| N6 | C5 | C4 | C8 | 0.3° | 0.1° |
| N6 | C5 | C10 | C4 | 179.1° | 180.0° |
| N6 | C5 | C10 | C9 | 179.3° | 180.0° |
| N6 | C5 | C4 | C2 | 179.8° | 179.4° |
| N6 | C5 | C10 | H1 | 0.7° | 0.3° |
| C5 | N6 | C12 | H11 | 132.0° | 150.0° |
| C5 | N6 | C12 | H12 | 12.0° | 30.0° |
| C15 | N16 | C19 | H10 | 180.0° | 179.7° |
| N16 | C15 | C1 | C8 | 179.6° | 179.7° |
| N16 | C15 | C1 | C17 | 2.0° | 0.3° |
| C15 | N16 | C19 | C18 | 0.9° | 0.1° |
| C15 | N16 | C19 | H9 | 179.1° | 180.0° |
| C1 | C15 | N16 | C19 | 0.9° | 0.3° |
| C15 | C1 | C8 | C17 | 177.5° | 180.0° |
| C15 | C1 | C8 | C4 | 131.5° | 90.0° |
| C15 | C1 | C17 | C18 | 1.4° | 0.0° |
| C15 | C1 | C17 | H8 | 178.5° | 180.0° |
| C1 | C15 | N16 | H10 | 179.1° | 180.0° |
| N16 | C19 | C18 | H9 | 180.0° | 179.9° |
| N16 | C19 | C18 | C17 | 1.5° | 0.2° |
| N16 | C19 | C18 | H7 | 178.5° | 180.0° |
| C1 | C8 | C4 | C5 | 178.3° | 179.2° |
| C1 | C8 | C4 | C2 | 1.2° | 0.0° |
| C8 | C1 | C17 | C18 | 179.0° | 179.9° |
| C8 | C1 | C17 | H8 | 1.0° | 0.0° |
| C8 | C4 | C5 | C10 | 179.0° | 179.9° |
| C8 | C4 | C5 | C2 | 179.6° | 179.4° |
| C4 | C8 | C1 | C17 | 46.0° | 90.0° |
| C8 | C4 | C2 | C3 | 179.2° | 180.0° |
| C8 | C4 | C2 | H4 | 0.9° | 0.5° |
| C5 | C10 | C9 | H1 | 180.0° | 179.7° |
| C10 | C5 | C4 | C2 | 0.6° | 0.5° |
| C5 | C10 | C9 | C3 | 0.4° | 0.2° |
| C5 | C10 | C9 | H2 | 179.5° | 179.7° |
| C4 | C5 | C10 | C9 | 0.2° | 0.0° |
| C5 | C4 | C2 | C3 | 0.3° | 0.9° |
| C4 | C5 | C10 | H1 | 179.7° | 179.7° |
| C5 | C4 | C2 | H4 | 179.7° | 179.7° |
| C1 | C17 | C18 | C19 | 0.3° | 0.3° |
| C1 | C17 | C18 | H8 | 180.0° | 180.0° |
| C1 | C17 | C18 | H7 | 179.7° | 180.0° |
| C19 | C18 | C17 | H7 | 180.0° | 179.8° |
| C19 | C18 | C17 | H8 | 179.8° | 179.8° |
| C18 | C19 | N16 | H10 | 179.1° | 179.7° |
| C10 | C9 | C3 | H2 | 180.0° | 179.9° |
| C10 | C9 | C3 | C2 | 0.7° | 0.1° |
| C10 | C9 | C3 | CL2 | 179.4° | 180.0° |
| C4 | C2 | C3 | C9 | 0.4° | 0.6° |
| C4 | C2 | C3 | H4 | 180.0° | 179.5° |
| C4 | C2 | C3 | CL2 | 179.0° | 179.5° |
| C17 | C18 | C19 | H9 | 178.5° | 179.7° |
| C9 | C3 | C2 | CL2 | 178.6° | 179.9° |
| C3 | C9 | C10 | H1 | 179.6° | 180.0° |
| C9 | C3 | C2 | H4 | 179.7° | 179.9° |
| C2 | C3 | C9 | H2 | 179.2° | 180.0° |
| CL2 | C3 | C9 | H2 | 0.6° | 0.1° |
| CL2 | C3 | C2 | H4 | 1.0° | 0.0° |
| H1 | C10 | C9 | H2 | 0.4° | 0.0° |
| H3 | C21 | C22 | H6 | 0.5° | 0.3° |
| H7 | C18 | C17 | H8 | 0.3° | 0.0° |
| H7 | C18 | C19 | H9 | 1.5° | 0.1° |
| H9 | C19 | N16 | H10 | 0.9° | 0.3° |
