87G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | N23 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.45Å | |
| C8 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C17 | sing | 1.46Å | 1.41Å | |
| C10 | C9 | sing | 1.46Å | 1.41Å | Aromatic |
| C10 | C16 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O29 | sing | 1.36Å | 1.37Å | |
| C15 | F31 | sing | 1.35Å | 1.35Å | |
| C17 | C18 | doub | 1.35Å | 1.33Å | |
| C20 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | N23 | sing | 1.47Å | 1.46Å | |
| C22 | S32 | sing | 1.81Å | 1.78Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | N25 | sing | 1.40Å | 1.44Å | |
| C12 | O29 | sing | 1.36Å | 1.38Å | |
| C14 | F30 | sing | 1.35Å | 1.34Å | |
| C16 | C19 | sing | 1.41Å | 1.43Å | |
| C16 | N23 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | N24 | sing | 1.37Å | 1.38Å | |
| C19 | N24 | sing | 1.35Å | 1.39Å | |
| C19 | O26 | doub | 1.22Å | 1.23Å | |
| N25 | S32 | sing | 1.66Å | 1.72Å | |
| O27 | S32 | doub | 1.42Å | 1.46Å | |
| O28 | S32 | doub | 1.42Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å | |
| N25 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C14 | 119.9° | 120.1° |
| C4 | C3 | C13 | 119.3° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C4 | C14 | C6 | 121.1° | 120.1° |
| C4 | C14 | F30 | 119.3° | 120.0° |
| C14 | C4 | H4 | 120.0° | 119.9° |
| C8 | C5 | C11 | 121.2° | 119.9° |
| C5 | C8 | C9 | 117.4° | 120.2° |
| C5 | C8 | C12 | 117.9° | 119.8° |
| C8 | C5 | H5 | 119.4° | 120.1° |
| C5 | C11 | C1 | 120.2° | 120.1° |
| C5 | C11 | N25 | 122.1° | 119.9° |
| C11 | C5 | H5 | 119.4° | 120.1° |
| C15 | C6 | C14 | 119.0° | 120.0° |
| C6 | C15 | C13 | 120.6° | 119.9° |
| C6 | C15 | F31 | 119.6° | 120.0° |
| C15 | C6 | H6 | 120.5° | 120.0° |
| C6 | C14 | F30 | 119.6° | 119.9° |
| C14 | C6 | H6 | 120.5° | 120.0° |
| C9 | C7 | N23 | 109.3° | 109.5° |
| C7 | C9 | C8 | 122.2° | 126.7° |
| C7 | C9 | C10 | 104.9° | 106.7° |
| C9 | C7 | H7 | 125.3° | 125.3° |
| C7 | N23 | C21 | 123.5° | 124.9° |
| C7 | N23 | C16 | 109.5° | 110.2° |
| N23 | C7 | H7 | 125.3° | 125.2° |
| C9 | C8 | C12 | 124.7° | 120.1° |
| C8 | C9 | C10 | 132.9° | 126.7° |
| C8 | C12 | C2 | 121.2° | 119.9° |
| C8 | C12 | O29 | 121.3° | 120.1° |
| C17 | C10 | C9 | 131.1° | 134.9° |
| C17 | C10 | C16 | 119.1° | 118.9° |
| C10 | C17 | C18 | 118.5° | 118.8° |
| C10 | C17 | H17 | 120.7° | 120.6° |
| C9 | C10 | C16 | 109.8° | 106.2° |
| C10 | C16 | C19 | 124.4° | 118.6° |
| C10 | C16 | N23 | 106.4° | 107.5° |
| C15 | C13 | C3 | 120.1° | 119.9° |
| C15 | C13 | O29 | 114.7° | 120.0° |
| C13 | C15 | F31 | 119.8° | 120.1° |
| C3 | C13 | O29 | 125.2° | 120.0° |
| C13 | C3 | H3 | 120.4° | 120.0° |
| C13 | O29 | C12 | 118.2° | 118.0° |
| C17 | C18 | N24 | 121.5° | 121.1° |
| C18 | C17 | H17 | 120.7° | 120.6° |
| C17 | C18 | H18 | 119.2° | 119.4° |
| C20 | C22 | S32 | 112.6° | 109.5° |
| C22 | C20 | H8 | 109.5° | 109.4° |
| C22 | C20 | H9 | 109.5° | 109.5° |
| C22 | C20 | H10 | 109.5° | 109.5° |
| C20 | C22 | H14 | 108.7° | 109.5° |
| C20 | C22 | H15 | 108.6° | 109.4° |
| C21 | N23 | C16 | 127.0° | 124.9° |
| N23 | C21 | H11 | 109.5° | 109.5° |
| N23 | C21 | H12 | 109.5° | 109.4° |
| N23 | C21 | H13 | 109.4° | 109.5° |
| C22 | S32 | N25 | 101.9° | 104.4° |
| C22 | S32 | O27 | 104.8° | 110.5° |
| C22 | S32 | O28 | 109.0° | 110.5° |
| S32 | C22 | H14 | 108.7° | 109.5° |
| S32 | C22 | H15 | 108.7° | 109.5° |
| C2 | C1 | C11 | 119.0° | 120.2° |
| C1 | C2 | C12 | 120.5° | 120.1° |
| C2 | C1 | H1 | 120.5° | 119.9° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C1 | C11 | N25 | 117.7° | 120.0° |
| C11 | C1 | H1 | 120.5° | 119.9° |
| C2 | C12 | O29 | 117.5° | 120.0° |
| C12 | C2 | H2 | 119.8° | 119.9° |
| C11 | N25 | S32 | 123.5° | 119.9° |
| C11 | N25 | H25 | 105.9° | 120.0° |
| C19 | C16 | N23 | 129.2° | 134.0° |
| C16 | C19 | N24 | 111.7° | 120.3° |
| C16 | C19 | O26 | 124.7° | 119.8° |
| C18 | N24 | C19 | 124.6° | 122.2° |
| N24 | C18 | H18 | 119.2° | 119.5° |
| C18 | N24 | H24 | 117.7° | 118.9° |
| N24 | C19 | O26 | 123.6° | 119.8° |
| C19 | N24 | H24 | 117.7° | 118.9° |
| N25 | S32 | O27 | 107.5° | 104.3° |
| N25 | S32 | O28 | 108.6° | 104.3° |
| S32 | N25 | H25 | 105.9° | 120.0° |
| O27 | S32 | O28 | 123.0° | 121.0° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C14 | H4 | 180.0° | 179.8° |
| C3 | C4 | C14 | C6 | 1.2° | 0.0° |
| C4 | C3 | C13 | C15 | 0.2° | 0.0° |
| C4 | C3 | C13 | H3 | 180.0° | 180.0° |
| C4 | C3 | C13 | O29 | 177.7° | 180.0° |
| C3 | C4 | C14 | F30 | 178.7° | 180.0° |
| C4 | C14 | C6 | C15 | 0.0° | 0.0° |
| C4 | C14 | C6 | F30 | 179.9° | 180.0° |
| C14 | C4 | C3 | C13 | 1.3° | 0.0° |
| C4 | C14 | C6 | H6 | 180.0° | 180.0° |
| C14 | C4 | C3 | H3 | 178.7° | 180.0° |
| C8 | C5 | C11 | H5 | 180.0° | 179.7° |
| C5 | C8 | C9 | C7 | 37.2° | 64.9° |
| C5 | C8 | C9 | C12 | 177.2° | 180.0° |
| C5 | C8 | C9 | C10 | 141.8° | 115.0° |
| C8 | C5 | C11 | C1 | 1.0° | 0.0° |
| C5 | C8 | C12 | C2 | 1.9° | 0.0° |
| C8 | C5 | C11 | N25 | 178.4° | 180.0° |
| C5 | C8 | C12 | O29 | 179.2° | 179.9° |
| C11 | C5 | C8 | C9 | 179.6° | 180.0° |
| C11 | C5 | C8 | C12 | 2.3° | 0.0° |
| C5 | C11 | C1 | C2 | 0.7° | 0.0° |
| C5 | C11 | C1 | N25 | 177.5° | 180.0° |
| C5 | C11 | N25 | S32 | 30.2° | 104.8° |
| C5 | C11 | C1 | H1 | 179.3° | 179.9° |
| C5 | C11 | N25 | H25 | 91.7° | 75.2° |
| C15 | C6 | C14 | H6 | 180.0° | 179.9° |
| C6 | C15 | C13 | F31 | 179.8° | 180.0° |
| C6 | C15 | C13 | C3 | 1.0° | 0.1° |
| C6 | C15 | C13 | O29 | 179.1° | 180.0° |
| C15 | C6 | C14 | F30 | 179.9° | 180.0° |
| C14 | C6 | C15 | C13 | 1.1° | 0.0° |
| C14 | C6 | C15 | F31 | 178.7° | 180.0° |
| C6 | C14 | C4 | H4 | 178.8° | 179.7° |
| C9 | C7 | N23 | H7 | 180.0° | 179.7° |
| C7 | C9 | C8 | C10 | 179.0° | 179.9° |
| C7 | C9 | C8 | C12 | 140.0° | 115.0° |
| C7 | C9 | C10 | C17 | 178.3° | 180.0° |
| C7 | C9 | C10 | C16 | 0.3° | 0.0° |
| C9 | C7 | N23 | C21 | 177.2° | 180.0° |
| C9 | C7 | N23 | C16 | 0.8° | 0.0° |
| N23 | C7 | C9 | C8 | 179.9° | 180.0° |
| N23 | C7 | C9 | C10 | 0.6° | 0.0° |
| C7 | N23 | C16 | C10 | 0.6° | 0.0° |
| C7 | N23 | C21 | C16 | 177.7° | 180.0° |
| C7 | N23 | C16 | C19 | 179.6° | 180.0° |
| C7 | N23 | C21 | H11 | 180.0° | 90.0° |
| C7 | N23 | C21 | H12 | 60.0° | 150.0° |
| C7 | N23 | C21 | H13 | 60.0° | 30.1° |
| C8 | C9 | C10 | C17 | 0.8° | 0.1° |
| C8 | C9 | C10 | C16 | 179.4° | 179.9° |
| C9 | C8 | C12 | C2 | 179.1° | 180.0° |
| C9 | C8 | C12 | O29 | 3.6° | 0.1° |
| C9 | C8 | C5 | H5 | 0.4° | 0.3° |
| C8 | C9 | C7 | H7 | 0.1° | 0.2° |
| C12 | C8 | C9 | C10 | 41.0° | 65.1° |
| C8 | C12 | O29 | C13 | 105.7° | 176.1° |
| C8 | C12 | C2 | C1 | 0.3° | 0.0° |
| C8 | C12 | C2 | O29 | 177.4° | 179.9° |
| C12 | C8 | C5 | H5 | 177.8° | 179.7° |
| C8 | C12 | C2 | H2 | 179.7° | 180.0° |
| C17 | C10 | C9 | C16 | 178.6° | 180.0° |
| C10 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C10 | C16 | C19 | 1.9° | 0.0° |
| C17 | C10 | C16 | N23 | 179.0° | 180.0° |
| C10 | C17 | C18 | N24 | 0.9° | 0.1° |
| C10 | C17 | C18 | H18 | 179.1° | 180.0° |
| C9 | C10 | C17 | C18 | 179.2° | 180.0° |
| C9 | C10 | C16 | C19 | 179.3° | 180.0° |
| C9 | C10 | C16 | N23 | 0.2° | 0.0° |
| C10 | C9 | C7 | H7 | 179.4° | 179.7° |
| C9 | C10 | C17 | H17 | 0.8° | 0.0° |
| C16 | C10 | C17 | C18 | 2.3° | 0.0° |
| C10 | C16 | N23 | C21 | 177.3° | 180.0° |
| C10 | C16 | C19 | N23 | 178.9° | 179.9° |
| C10 | C16 | C19 | N24 | 1.6° | 0.0° |
| C10 | C16 | C19 | O26 | 178.2° | 180.0° |
| C16 | C10 | C17 | H17 | 177.7° | 180.0° |
| C15 | C13 | C3 | O29 | 177.9° | 179.9° |
| C15 | C13 | O29 | C12 | 166.8° | 85.3° |
| C13 | C15 | C6 | H6 | 178.9° | 179.9° |
| C15 | C13 | C3 | H3 | 179.8° | 180.0° |
| C3 | C13 | C15 | F31 | 178.8° | 180.0° |
| C3 | C13 | O29 | C12 | 11.2° | 94.8° |
| C13 | C3 | C4 | H4 | 178.7° | 179.8° |
| O29 | C13 | C15 | F31 | 0.6° | 0.0° |
| C13 | O29 | C12 | C2 | 76.9° | 4.0° |
| O29 | C13 | C3 | H3 | 2.3° | 0.0° |
| F31 | C15 | C6 | H6 | 1.3° | 0.1° |
| C17 | C18 | N24 | H18 | 180.0° | 179.9° |
| C17 | C18 | N24 | C19 | 5.0° | 0.1° |
| C17 | C18 | N24 | H24 | 174.9° | 179.9° |
| C20 | C22 | S32 | H14 | 120.5° | 120.0° |
| C20 | C22 | S32 | H15 | 120.4° | 120.0° |
| C20 | C22 | S32 | N25 | 53.4° | 175.0° |
| C20 | C22 | S32 | O27 | 58.5° | 63.4° |
| C20 | C22 | S32 | O28 | 168.1° | 73.3° |
| C22 | C20 | H8 | H9 | 120.0° | 120.0° |
| C22 | C20 | H8 | H10 | 120.0° | 120.0° |
| C22 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C22 | H14 | H15 | 118.5° | 119.9° |
| C21 | N23 | C16 | C19 | 1.7° | 0.1° |
| C21 | N23 | C7 | H7 | 2.8° | 0.3° |
| N23 | C21 | H11 | H12 | 120.0° | 119.9° |
| N23 | C21 | H11 | H13 | 120.0° | 120.1° |
| N23 | C21 | H12 | H13 | 120.0° | 120.0° |
| C22 | S32 | N25 | C11 | 84.4° | 65.6° |
| C22 | S32 | N25 | O27 | 109.9° | 116.0° |
| C22 | S32 | N25 | O28 | 115.0° | 116.1° |
| C22 | S32 | O27 | O28 | 125.0° | 131.5° |
| S32 | C22 | C20 | H8 | 180.0° | 180.0° |
| S32 | C22 | C20 | H9 | 60.0° | 60.0° |
| S32 | C22 | C20 | H10 | 60.0° | 60.0° |
| S32 | C22 | H14 | H15 | 118.6° | 120.0° |
| C22 | S32 | N25 | H25 | 37.5° | 114.5° |
| C2 | C1 | C11 | H1 | 180.0° | 180.0° |
| C1 | C2 | C12 | H2 | 180.0° | 180.0° |
| C2 | C1 | C11 | N25 | 176.8° | 180.0° |
| C1 | C2 | C12 | O29 | 177.7° | 179.9° |
| C11 | C1 | C2 | C12 | 1.0° | 0.0° |
| C1 | C11 | N25 | S32 | 152.3° | 75.2° |
| C1 | C11 | C5 | H5 | 179.0° | 179.7° |
| C11 | C1 | C2 | H2 | 179.0° | 180.0° |
| C1 | C11 | N25 | H25 | 85.8° | 104.7° |
| C12 | C2 | C1 | H1 | 179.0° | 180.0° |
| C11 | N25 | S32 | H25 | 121.9° | 179.9° |
| C11 | N25 | S32 | O27 | 165.7° | 178.4° |
| C11 | N25 | S32 | O28 | 30.6° | 50.5° |
| N25 | C11 | C5 | H5 | 1.6° | 0.2° |
| N25 | C11 | C1 | H1 | 3.2° | 0.1° |
| O29 | C12 | C2 | H2 | 2.3° | 0.1° |
| F30 | C14 | C4 | H4 | 1.3° | 0.2° |
| F30 | C14 | C6 | H6 | 0.1° | 0.1° |
| C16 | C19 | N24 | C18 | 5.1° | 0.1° |
| C16 | C19 | N24 | O26 | 179.8° | 180.0° |
| C16 | C19 | N24 | H24 | 174.9° | 180.0° |
| N23 | C16 | C19 | N24 | 177.3° | 179.9° |
| N23 | C16 | C19 | O26 | 2.9° | 0.1° |
| C16 | N23 | C7 | H7 | 179.2° | 179.7° |
| C16 | N23 | C21 | H11 | 2.3° | 90.0° |
| C16 | N23 | C21 | H12 | 117.7° | 29.9° |
| C16 | N23 | C21 | H13 | 122.3° | 149.9° |
| C18 | N24 | C19 | H24 | 180.0° | 180.0° |
| C18 | N24 | C19 | O26 | 174.8° | 179.9° |
| N24 | C18 | C17 | H17 | 179.1° | 179.9° |
| C19 | N24 | C18 | H18 | 175.0° | 180.0° |
| O26 | C19 | N24 | H24 | 5.3° | 0.1° |
| N25 | S32 | O27 | O28 | 127.1° | 116.8° |
| N25 | S32 | C22 | H14 | 67.1° | 65.0° |
| N25 | S32 | C22 | H15 | 173.9° | 55.0° |
| O27 | S32 | C22 | H14 | 179.0° | 176.6° |
| O27 | S32 | C22 | H15 | 61.9° | 56.6° |
| O27 | S32 | N25 | H25 | 72.4° | 1.5° |
| O28 | S32 | C22 | H14 | 47.6° | 46.7° |
| O28 | S32 | C22 | H15 | 71.4° | 166.7° |
| O28 | S32 | N25 | H25 | 152.5° | 129.4° |
| H4 | C4 | C3 | H3 | 1.3° | 0.2° |
| H17 | C17 | C18 | H18 | 0.9° | 0.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.1° |
| H8 | C20 | C22 | H14 | 59.5° | 60.0° |
| H8 | C20 | C22 | H15 | 59.5° | 59.9° |
| H9 | C20 | C22 | H14 | 60.5° | 60.0° |
| H9 | C20 | C22 | H15 | 179.5° | 179.9° |
| H10 | C20 | C22 | H14 | 179.5° | 180.0° |
| H10 | C20 | C22 | H15 | 60.5° | 60.1° |
| H11 | C21 | H12 | H13 | 120.0° | 120.1° |
| H1 | C1 | C2 | H2 | 1.0° | 0.0° |
| H18 | C18 | N24 | H24 | 5.0° | 0.0° |
