88M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C15 | sing | 1.48Å | 1.46Å | |
| C8 | N24 | sing | 1.40Å | 1.45Å | |
| C9 | O28 | sing | 1.36Å | 1.39Å | |
| C10 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | O28 | sing | 1.36Å | 1.39Å | |
| C11 | F30 | sing | 1.35Å | 1.34Å | |
| C12 | F31 | sing | 1.35Å | 1.34Å | |
| C13 | C16 | doub | 1.38Å | 1.34Å | |
| C13 | C17 | sing | 1.40Å | 1.48Å | |
| C14 | C15 | doub | 1.36Å | 1.33Å | |
| C14 | N23 | sing | 1.36Å | 1.37Å | |
| C15 | C16 | sing | 1.42Å | 1.44Å | |
| C16 | O29 | sing | 1.35Å | 1.38Å | |
| C17 | N23 | sing | 1.35Å | 1.39Å | |
| C17 | O25 | doub | 1.22Å | 1.22Å | |
| C18 | C21 | sing | 1.53Å | 1.51Å | |
| C19 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | N23 | sing | 1.46Å | 1.44Å | |
| C21 | O29 | sing | 1.43Å | 1.43Å | |
| C22 | S32 | sing | 1.81Å | 1.78Å | |
| N24 | S32 | sing | 1.75Å | 1.72Å | |
| O26 | S32 | sing | 1.66Å | 1.45Å | |
| O27 | S32 | sing | 1.66Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å | |
| O26 | H22 | sing | 0.97Å | 0.95Å | |
| O27 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 120.5° | 120.2° |
| C1 | C2 | C9 | 120.1° | 120.2° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C1 | C8 | C5 | 119.4° | 120.1° |
| C1 | C8 | N24 | 117.6° | 120.0° |
| C8 | C1 | H1 | 119.8° | 119.9° |
| C2 | C9 | C7 | 119.7° | 119.9° |
| C2 | C9 | O28 | 122.5° | 120.0° |
| C9 | C2 | H2 | 119.9° | 119.9° |
| C4 | C3 | C10 | 119.5° | 120.0° |
| C3 | C4 | C11 | 119.8° | 120.1° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C3 | C10 | C12 | 120.4° | 119.9° |
| C3 | C10 | O28 | 121.5° | 120.0° |
| C10 | C3 | H3 | 120.2° | 120.0° |
| C4 | C11 | C6 | 120.9° | 120.1° |
| C4 | C11 | F30 | 119.6° | 119.9° |
| C11 | C4 | H4 | 120.1° | 120.0° |
| C7 | C5 | C8 | 120.3° | 119.8° |
| C5 | C7 | C9 | 120.0° | 119.8° |
| C5 | C7 | C15 | 118.1° | 120.1° |
| C7 | C5 | H5 | 119.9° | 120.0° |
| C5 | C8 | N24 | 123.0° | 119.9° |
| C8 | C5 | H5 | 119.8° | 120.1° |
| C11 | C6 | C12 | 119.0° | 120.0° |
| C6 | C11 | F30 | 119.4° | 119.9° |
| C11 | C6 | H6 | 120.5° | 120.0° |
| C6 | C12 | C10 | 120.4° | 119.9° |
| C6 | C12 | F31 | 119.6° | 120.0° |
| C12 | C6 | H6 | 120.5° | 119.9° |
| C9 | C7 | C15 | 121.9° | 120.1° |
| C7 | C9 | O28 | 117.7° | 120.1° |
| C7 | C15 | C14 | 114.7° | 120.2° |
| C7 | C15 | C16 | 127.1° | 120.2° |
| C8 | N24 | S32 | 122.4° | 120.0° |
| C8 | N24 | H24 | 106.1° | 120.0° |
| C9 | O28 | C10 | 118.4° | 118.0° |
| C12 | C10 | O28 | 118.1° | 120.1° |
| C10 | C12 | F31 | 120.0° | 120.0° |
| C16 | C13 | C17 | 119.5° | 119.3° |
| C13 | C16 | C15 | 121.6° | 118.8° |
| C13 | C16 | O29 | 122.4° | 120.5° |
| C16 | C13 | H13 | 120.2° | 120.4° |
| C13 | C17 | N23 | 115.9° | 120.3° |
| C13 | C17 | O25 | 118.4° | 119.8° |
| C17 | C13 | H13 | 120.3° | 120.3° |
| C15 | C14 | N23 | 122.3° | 120.7° |
| C14 | C15 | C16 | 118.2° | 119.6° |
| C15 | C14 | H14 | 118.8° | 119.6° |
| C14 | N23 | C17 | 122.5° | 121.2° |
| C14 | N23 | C20 | 118.0° | 119.4° |
| N23 | C14 | H14 | 118.8° | 119.6° |
| C15 | C16 | O29 | 116.0° | 120.6° |
| C16 | O29 | C21 | 107.5° | 117.1° |
| N23 | C17 | O25 | 125.7° | 119.8° |
| C17 | N23 | C20 | 119.5° | 119.4° |
| C18 | C21 | O29 | 108.4° | 109.5° |
| C21 | C18 | H7 | 109.5° | 109.5° |
| C21 | C18 | H8 | 109.5° | 109.5° |
| C21 | C18 | H9 | 109.5° | 109.5° |
| C18 | C21 | H18 | 109.7° | 109.5° |
| C18 | C21 | H19 | 109.7° | 109.5° |
| C19 | C22 | S32 | 111.5° | 109.5° |
| C22 | C19 | H10 | 109.5° | 109.5° |
| C22 | C19 | H11 | 109.5° | 109.4° |
| C22 | C19 | H12 | 109.4° | 109.5° |
| C19 | C22 | H20 | 109.0° | 109.4° |
| C19 | C22 | H21 | 109.0° | 109.5° |
| N23 | C20 | H15 | 109.5° | 109.5° |
| N23 | C20 | H16 | 109.5° | 109.5° |
| N23 | C20 | H17 | 109.5° | 109.5° |
| O29 | C21 | H18 | 109.7° | 109.5° |
| O29 | C21 | H19 | 109.7° | 109.4° |
| C22 | S32 | N24 | 103.6° | 180.0° |
| C22 | S32 | O26 | 107.6° | 90.0° |
| C22 | S32 | O27 | 108.1° | 90.0° |
| S32 | C22 | H20 | 108.9° | 109.5° |
| S32 | C22 | H21 | 108.9° | 109.5° |
| N24 | S32 | O26 | 107.9° | 90.0° |
| N24 | S32 | O27 | 109.4° | 90.0° |
| S32 | N24 | H24 | 106.2° | 120.0° |
| O26 | S32 | O27 | 119.1° | 120.0° |
| S32 | O26 | H22 | 109.5° | 114.0° |
| S32 | O27 | H23 | 109.5° | 114.0° |
| H7 | C18 | H8 | 109.4° | 109.5° |
| H7 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H12 | 109.5° | 109.6° |
| H11 | C19 | H12 | 109.5° | 109.4° |
| H15 | C20 | H16 | 109.4° | 109.4° |
| H15 | C20 | H17 | 109.5° | 109.4° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H20 | C22 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | H1 | 180.0° | 179.7° |
| C1 | C2 | C9 | H2 | 180.0° | 180.0° |
| C2 | C1 | C8 | C5 | 0.3° | 0.0° |
| C1 | C2 | C9 | C7 | 0.4° | 0.0° |
| C2 | C1 | C8 | N24 | 179.0° | 180.0° |
| C1 | C2 | C9 | O28 | 178.0° | 180.0° |
| C8 | C1 | C2 | C9 | 0.4° | 0.0° |
| C1 | C8 | C5 | C7 | 0.9° | 0.0° |
| C1 | C8 | C5 | N24 | 178.7° | 180.0° |
| C1 | C8 | N24 | S32 | 142.6° | 105.8° |
| C8 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C8 | C5 | H5 | 179.1° | 180.0° |
| C1 | C8 | N24 | H24 | 20.8° | 74.2° |
| C2 | C9 | C7 | C5 | 0.2° | 0.0° |
| C2 | C9 | C7 | O28 | 178.5° | 180.0° |
| C2 | C9 | C7 | C15 | 176.7° | 180.0° |
| C2 | C9 | O28 | C10 | 27.9° | 5.5° |
| C9 | C2 | C1 | H1 | 179.6° | 179.7° |
| C4 | C3 | C10 | H3 | 180.0° | 179.8° |
| C3 | C4 | C11 | H4 | 180.0° | 180.0° |
| C3 | C4 | C11 | C6 | 0.0° | 0.0° |
| C4 | C3 | C10 | C12 | 0.4° | 0.0° |
| C4 | C3 | C10 | O28 | 179.2° | 180.0° |
| C3 | C4 | C11 | F30 | 180.0° | 180.0° |
| C10 | C3 | C4 | C11 | 0.2° | 0.0° |
| C3 | C10 | C12 | C6 | 0.5° | 0.0° |
| C3 | C10 | O28 | C9 | 61.2° | 100.3° |
| C3 | C10 | C12 | O28 | 178.8° | 180.0° |
| C3 | C10 | C12 | F31 | 179.8° | 180.0° |
| C10 | C3 | C4 | H4 | 179.8° | 180.0° |
| C4 | C11 | C6 | F30 | 180.0° | 180.0° |
| C4 | C11 | C6 | C12 | 0.1° | 0.0° |
| C11 | C4 | C3 | H3 | 179.9° | 179.8° |
| C4 | C11 | C6 | H6 | 179.9° | 180.0° |
| C7 | C5 | C8 | H5 | 180.0° | 180.0° |
| C5 | C7 | C9 | C15 | 176.9° | 180.0° |
| C7 | C5 | C8 | N24 | 179.6° | 180.0° |
| C5 | C7 | C9 | O28 | 178.7° | 180.0° |
| C5 | C7 | C15 | C14 | 76.7° | 105.1° |
| C5 | C7 | C15 | C16 | 102.7° | 75.0° |
| C8 | C5 | C7 | C9 | 0.9° | 0.0° |
| C8 | C5 | C7 | C15 | 176.1° | 180.0° |
| C5 | C8 | N24 | S32 | 38.7° | 74.2° |
| C5 | C8 | C1 | H1 | 179.7° | 179.7° |
| C5 | C8 | N24 | H24 | 160.5° | 105.8° |
| C11 | C6 | C12 | H6 | 180.0° | 180.0° |
| C11 | C6 | C12 | C10 | 0.4° | 0.1° |
| C11 | C6 | C12 | F31 | 180.0° | 180.0° |
| C6 | C11 | C4 | H4 | 180.0° | 180.0° |
| C6 | C12 | C10 | F31 | 179.7° | 180.0° |
| C6 | C12 | C10 | O28 | 179.3° | 180.0° |
| C12 | C6 | C11 | F30 | 179.9° | 180.0° |
| C7 | C9 | O28 | C10 | 153.6° | 174.6° |
| C9 | C7 | C15 | C14 | 100.2° | 75.0° |
| C9 | C7 | C15 | C16 | 80.4° | 104.9° |
| C7 | C9 | C2 | H2 | 179.5° | 180.0° |
| C9 | C7 | C5 | H5 | 179.1° | 180.0° |
| C15 | C7 | C9 | O28 | 1.8° | 0.0° |
| C7 | C15 | C16 | C13 | 178.9° | 179.9° |
| C7 | C15 | C14 | C16 | 179.5° | 179.9° |
| C7 | C15 | C14 | N23 | 179.7° | 180.0° |
| C7 | C15 | C16 | O29 | 0.0° | 0.1° |
| C15 | C7 | C5 | H5 | 3.9° | 0.0° |
| C7 | C15 | C14 | H14 | 0.3° | 0.1° |
| C8 | N24 | S32 | C22 | 48.5° | 95.4° |
| C8 | N24 | S32 | H24 | 121.8° | 180.0° |
| C8 | N24 | S32 | O26 | 162.5° | 164.7° |
| C8 | N24 | S32 | O27 | 66.5° | 44.7° |
| N24 | C8 | C1 | H1 | 1.0° | 0.3° |
| N24 | C8 | C5 | H5 | 0.4° | 0.0° |
| C9 | O28 | C10 | C12 | 120.0° | 79.7° |
| O28 | C9 | C2 | H2 | 2.1° | 0.0° |
| C12 | C10 | C3 | H3 | 179.6° | 179.8° |
| C10 | C12 | C6 | H6 | 179.6° | 180.0° |
| O28 | C10 | C12 | F31 | 1.0° | 0.0° |
| O28 | C10 | C3 | H3 | 0.8° | 0.2° |
| F30 | C11 | C4 | H4 | 0.0° | 0.0° |
| F30 | C11 | C6 | H6 | 0.1° | 0.0° |
| F31 | C12 | C6 | H6 | 0.0° | 0.0° |
| C16 | C13 | C17 | H13 | 180.0° | 179.8° |
| C13 | C16 | C15 | C14 | 0.5° | 0.0° |
| C13 | C16 | C15 | O29 | 178.9° | 180.0° |
| C16 | C13 | C17 | N23 | 0.5° | 0.0° |
| C16 | C13 | C17 | O25 | 179.5° | 180.0° |
| C13 | C16 | O29 | C21 | 71.0° | 0.0° |
| C13 | C17 | N23 | C14 | 0.3° | 0.0° |
| C17 | C13 | C16 | C15 | 0.9° | 0.0° |
| C17 | C13 | C16 | O29 | 179.7° | 179.9° |
| C13 | C17 | N23 | O25 | 180.0° | 179.9° |
| C13 | C17 | N23 | C20 | 179.4° | 180.0° |
| C15 | C14 | N23 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | O29 | 179.4° | 180.0° |
| C15 | C14 | N23 | C17 | 0.7° | 0.1° |
| C15 | C14 | N23 | C20 | 179.8° | 179.9° |
| N23 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | N23 | C17 | C20 | 179.1° | 180.0° |
| C14 | N23 | C17 | O25 | 179.8° | 179.9° |
| C14 | N23 | C20 | H15 | 180.0° | 90.0° |
| C14 | N23 | C20 | H16 | 60.0° | 150.0° |
| C14 | N23 | C20 | H17 | 60.0° | 30.0° |
| C15 | C16 | O29 | C21 | 110.1° | 180.0° |
| C15 | C16 | C13 | H13 | 179.1° | 179.8° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| C16 | O29 | C21 | C18 | 157.7° | 180.0° |
| O29 | C16 | C13 | H13 | 0.3° | 0.3° |
| C16 | O29 | C21 | H18 | 37.9° | 59.9° |
| C16 | O29 | C21 | H19 | 82.5° | 60.0° |
| N23 | C17 | C13 | H13 | 179.5° | 179.8° |
| C17 | N23 | C14 | H14 | 179.3° | 180.0° |
| C17 | N23 | C20 | H15 | 0.9° | 90.0° |
| C17 | N23 | C20 | H16 | 120.8° | 30.0° |
| C17 | N23 | C20 | H17 | 119.2° | 150.1° |
| O25 | C17 | N23 | C20 | 0.7° | 0.1° |
| O25 | C17 | C13 | H13 | 0.5° | 0.2° |
| C18 | C21 | O29 | H18 | 119.8° | 120.1° |
| C18 | C21 | O29 | H19 | 119.8° | 120.0° |
| C21 | C18 | H7 | H8 | 120.0° | 120.0° |
| C21 | C18 | H7 | H9 | 120.0° | 120.0° |
| C21 | C18 | H8 | H9 | 120.0° | 120.0° |
| C18 | C21 | H18 | H19 | 120.5° | 120.1° |
| C19 | C22 | S32 | H20 | 120.3° | 120.0° |
| C19 | C22 | S32 | H21 | 120.3° | 120.0° |
| C19 | C22 | S32 | N24 | 65.8° | 110.7° |
| C19 | C22 | S32 | O26 | 48.4° | 180.0° |
| C19 | C22 | S32 | O27 | 178.2° | 60.0° |
| C22 | C19 | H10 | H11 | 120.0° | 120.0° |
| C22 | C19 | H10 | H12 | 120.0° | 120.1° |
| C22 | C19 | H11 | H12 | 120.0° | 119.9° |
| C19 | C22 | H20 | H21 | 119.1° | 120.0° |
| C20 | N23 | C14 | H14 | 0.2° | 0.0° |
| N23 | C20 | H15 | H16 | 120.0° | 120.0° |
| N23 | C20 | H15 | H17 | 120.0° | 120.0° |
| N23 | C20 | H16 | H17 | 120.0° | 120.1° |
| O29 | C21 | C18 | H7 | 180.0° | 60.0° |
| O29 | C21 | C18 | H8 | 60.0° | 179.9° |
| O29 | C21 | C18 | H9 | 60.0° | 60.0° |
| O29 | C21 | H18 | H19 | 120.5° | 119.9° |
| C22 | S32 | N24 | O26 | 113.9° | 69.3° |
| C22 | S32 | N24 | O27 | 115.1° | 50.7° |
| C22 | S32 | O26 | O27 | 123.3° | 90.0° |
| S32 | C22 | C19 | H10 | 180.0° | 60.0° |
| S32 | C22 | C19 | H11 | 60.0° | 60.0° |
| S32 | C22 | C19 | H12 | 60.0° | 179.9° |
| S32 | C22 | H20 | H21 | 119.0° | 120.0° |
| C22 | S32 | N24 | H24 | 73.2° | 84.6° |
| C22 | S32 | O26 | H22 | 180.0° | 90.0° |
| C22 | S32 | O27 | H23 | 180.0° | 88.5° |
| N24 | S32 | O26 | O27 | 125.5° | 90.0° |
| N24 | S32 | C22 | H20 | 54.6° | 9.3° |
| N24 | S32 | C22 | H21 | 173.9° | 129.3° |
| N24 | S32 | O26 | H22 | 68.8° | 90.0° |
| N24 | S32 | O27 | H23 | 67.8° | 91.6° |
| O26 | S32 | C22 | H20 | 168.7° | 60.0° |
| O26 | S32 | C22 | H21 | 71.9° | 60.0° |
| O26 | S32 | N24 | H24 | 40.7° | 15.3° |
| O26 | S32 | O27 | H23 | 56.9° | 178.4° |
| O27 | S32 | C22 | H20 | 61.5° | 60.0° |
| O27 | S32 | C22 | H21 | 57.9° | 180.0° |
| O27 | S32 | N24 | H24 | 171.7° | 135.3° |
| O27 | S32 | O26 | H22 | 56.7° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H3 | C3 | C4 | H4 | 0.2° | 0.2° |
| H7 | C18 | H8 | H9 | 120.0° | 120.0° |
| H7 | C18 | C21 | H18 | 60.2° | 180.0° |
| H7 | C18 | C21 | H19 | 60.2° | 60.0° |
| H8 | C18 | C21 | H18 | 59.8° | 60.0° |
| H8 | C18 | C21 | H19 | 179.8° | 60.0° |
| H9 | C18 | C21 | H18 | 179.8° | 60.0° |
| H9 | C18 | C21 | H19 | 59.8° | 180.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.1° |
| H10 | C19 | C22 | H20 | 59.7° | 60.0° |
| H10 | C19 | C22 | H21 | 59.7° | 180.0° |
| H11 | C19 | C22 | H20 | 60.3° | 180.0° |
| H11 | C19 | C22 | H21 | 179.7° | 60.0° |
| H12 | C19 | C22 | H20 | 179.7° | 60.1° |
| H12 | C19 | C22 | H21 | 60.3° | 59.9° |
| H15 | C20 | H16 | H17 | 120.0° | 119.9° |
