8NG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C5 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N23 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.48Å | 1.48Å | |
| C13 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | O29 | sing | 1.36Å | 1.37Å | |
| C15 | F31 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | doub | 1.36Å | 1.35Å | |
| C17 | N24 | sing | 1.36Å | 1.40Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | N24 | sing | 1.47Å | 1.44Å | |
| C22 | S32 | sing | 1.81Å | 1.79Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C16 | doub | 1.40Å | 1.37Å | Aromatic |
| C9 | C18 | sing | 1.47Å | 1.41Å | |
| C11 | N25 | sing | 1.40Å | 1.43Å | |
| C12 | O29 | sing | 1.36Å | 1.37Å | |
| C14 | F30 | sing | 1.35Å | 1.34Å | |
| C16 | C19 | sing | 1.41Å | 1.44Å | |
| C16 | N23 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | N24 | sing | 1.34Å | 1.39Å | |
| C19 | O26 | doub | 1.22Å | 1.23Å | |
| N25 | S32 | sing | 1.66Å | 1.68Å | |
| O27 | S32 | doub | 1.42Å | 1.44Å | |
| 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 | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | 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 | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| N25 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C14 | 119.1° | 120.1° |
| C4 | C3 | C13 | 119.0° | 120.0° |
| C3 | C4 | H4 | 120.5° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| C4 | C14 | C7 | 122.2° | 120.1° |
| C4 | C14 | F30 | 117.1° | 120.0° |
| C14 | C4 | H4 | 120.4° | 120.0° |
| C8 | C5 | C9 | 105.9° | 107.7° |
| C5 | C8 | N23 | 108.5° | 109.4° |
| C8 | C5 | H5 | 127.0° | 126.1° |
| C5 | C8 | H8 | 125.7° | 125.3° |
| C5 | C9 | C16 | 109.1° | 106.9° |
| C5 | C9 | C18 | 131.1° | 134.5° |
| C9 | C5 | H5 | 127.1° | 126.1° |
| C10 | C6 | C11 | 120.2° | 119.8° |
| C6 | C10 | C12 | 118.1° | 119.7° |
| C6 | C10 | C18 | 119.3° | 120.1° |
| C10 | C6 | H6 | 119.9° | 120.1° |
| C6 | C11 | C1 | 120.5° | 120.1° |
| C6 | C11 | N25 | 126.3° | 119.9° |
| C11 | C6 | H6 | 119.9° | 120.1° |
| C15 | C7 | C14 | 118.4° | 120.0° |
| C7 | C15 | C13 | 119.3° | 119.9° |
| C7 | C15 | F31 | 121.4° | 120.1° |
| C15 | C7 | H7 | 120.8° | 120.0° |
| C7 | C14 | F30 | 120.7° | 120.0° |
| C14 | C7 | H7 | 120.8° | 120.0° |
| C8 | N23 | C16 | 109.9° | 108.9° |
| N23 | C8 | H8 | 125.7° | 125.3° |
| C8 | N23 | H23 | 125.1° | 125.6° |
| C12 | C10 | C18 | 122.6° | 120.2° |
| C10 | C12 | C2 | 121.9° | 120.0° |
| C10 | C12 | O29 | 116.5° | 120.0° |
| C10 | C18 | C17 | 119.2° | 120.7° |
| C10 | C18 | C9 | 125.0° | 120.7° |
| C15 | C13 | C3 | 122.0° | 119.9° |
| C15 | C13 | O29 | 119.6° | 120.0° |
| C13 | C15 | F31 | 119.3° | 120.0° |
| C3 | C13 | O29 | 118.2° | 120.0° |
| C13 | C3 | H3 | 120.5° | 120.0° |
| C13 | O29 | C12 | 122.5° | 118.0° |
| C18 | C17 | N24 | 124.4° | 121.0° |
| C17 | C18 | C9 | 115.7° | 118.7° |
| C18 | C17 | H17 | 117.8° | 119.5° |
| C17 | N24 | C21 | 119.5° | 118.8° |
| C17 | N24 | C19 | 123.2° | 122.3° |
| N24 | C17 | H17 | 117.8° | 119.5° |
| C20 | C22 | S32 | 115.8° | 109.5° |
| C22 | C20 | H203 | 109.5° | 109.5° |
| C22 | C20 | H202 | 109.5° | 109.5° |
| C22 | C20 | H201 | 109.4° | 109.5° |
| C20 | C22 | H9 | 107.9° | 109.5° |
| C20 | C22 | H10 | 107.9° | 109.5° |
| C21 | N24 | C19 | 117.3° | 118.8° |
| N24 | C21 | H212 | 109.5° | 109.4° |
| N24 | C21 | H213 | 109.4° | 109.5° |
| N24 | C21 | H211 | 109.5° | 109.4° |
| C22 | S32 | N25 | 99.8° | 104.5° |
| C22 | S32 | O27 | 104.5° | 110.5° |
| C22 | S32 | O28 | 110.5° | 110.6° |
| S32 | C22 | H9 | 107.9° | 109.5° |
| S32 | C22 | H10 | 107.9° | 109.5° |
| C2 | C1 | C11 | 119.8° | 120.2° |
| C1 | C2 | C12 | 119.5° | 120.1° |
| C2 | C1 | H1 | 120.1° | 119.9° |
| C1 | C2 | H2 | 120.3° | 119.9° |
| C1 | C11 | N25 | 113.2° | 120.0° |
| C11 | C1 | H1 | 120.1° | 119.9° |
| C2 | C12 | O29 | 121.6° | 120.0° |
| C12 | C2 | H2 | 120.2° | 120.0° |
| C16 | C9 | C18 | 119.9° | 118.6° |
| C9 | C16 | C19 | 125.7° | 118.8° |
| C9 | C16 | N23 | 106.6° | 107.1° |
| C11 | N25 | S32 | 124.1° | 119.9° |
| C11 | N25 | H11 | 105.7° | 120.0° |
| C19 | C16 | N23 | 127.7° | 134.1° |
| C16 | C19 | N24 | 111.2° | 120.6° |
| C16 | C19 | O26 | 124.4° | 119.7° |
| C16 | N23 | H23 | 125.0° | 125.6° |
| N24 | C19 | O26 | 124.4° | 119.7° |
| N25 | S32 | O27 | 108.6° | 104.3° |
| N25 | S32 | O28 | 110.9° | 104.3° |
| S32 | N25 | H11 | 105.7° | 120.0° |
| O27 | S32 | O28 | 120.4° | 121.0° |
| H203 | C20 | H202 | 109.5° | 109.4° |
| H203 | C20 | H201 | 109.5° | 109.4° |
| H202 | C20 | H201 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.4° |
| H213 | C21 | H211 | 109.5° | 109.5° |
| H9 | C22 | H10 | 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 | C7 | 0.2° | 0.1° |
| C4 | C3 | C13 | C15 | 0.5° | 0.0° |
| C4 | C3 | C13 | H3 | 180.0° | 180.0° |
| C4 | C3 | C13 | O29 | 175.4° | 180.0° |
| C3 | C4 | C14 | F30 | 179.7° | 180.0° |
| C4 | C14 | C7 | C15 | 0.9° | 0.1° |
| C4 | C14 | C7 | F30 | 179.9° | 179.9° |
| C14 | C4 | C3 | C13 | 0.4° | 0.0° |
| C4 | C14 | C7 | H7 | 179.0° | 180.0° |
| C14 | C4 | C3 | H3 | 179.6° | 180.0° |
| C8 | C5 | C9 | H5 | 180.0° | 179.7° |
| C5 | C8 | N23 | H8 | 180.0° | 180.0° |
| C8 | C5 | C9 | C16 | 0.3° | 0.0° |
| C8 | C5 | C9 | C18 | 179.7° | 180.0° |
| C5 | C8 | N23 | C16 | 0.5° | 0.0° |
| C5 | C8 | N23 | H23 | 179.6° | 180.0° |
| C9 | C5 | C8 | N23 | 0.1° | 0.0° |
| C5 | C9 | C18 | C10 | 1.5° | 0.0° |
| C5 | C9 | C18 | C17 | 179.8° | 180.0° |
| C5 | C9 | C16 | C18 | 179.5° | 180.0° |
| C5 | C9 | C16 | C19 | 179.8° | 180.0° |
| C5 | C9 | C16 | N23 | 0.5° | 0.0° |
| C9 | C5 | C8 | H8 | 179.9° | 180.0° |
| C10 | C6 | C11 | H6 | 180.0° | 179.7° |
| C6 | C10 | C12 | C18 | 177.2° | 179.9° |
| C6 | C10 | C18 | C17 | 54.6° | 105.0° |
| C10 | C6 | C11 | C1 | 0.9° | 0.1° |
| C6 | C10 | C12 | C2 | 0.8° | 0.0° |
| C6 | C10 | C18 | C9 | 124.1° | 75.0° |
| C10 | C6 | C11 | N25 | 180.0° | 180.0° |
| C6 | C10 | C12 | O29 | 179.9° | 179.9° |
| C11 | C6 | C10 | C12 | 1.6° | 0.1° |
| C11 | C6 | C10 | C18 | 175.7° | 180.0° |
| C6 | C11 | C1 | C2 | 0.5° | 0.0° |
| C6 | C11 | C1 | N25 | 179.1° | 179.9° |
| C6 | C11 | N25 | S32 | 12.1° | 105.8° |
| C6 | C11 | C1 | H1 | 179.5° | 179.9° |
| C6 | C11 | N25 | H11 | 109.9° | 74.1° |
| C15 | C7 | C14 | H7 | 180.0° | 180.0° |
| C7 | C15 | C13 | F31 | 179.8° | 179.9° |
| C7 | C15 | C13 | C3 | 1.6° | 0.0° |
| C7 | C15 | C13 | O29 | 176.4° | 180.0° |
| C15 | C7 | C14 | F30 | 179.2° | 180.0° |
| C14 | C7 | C15 | C13 | 1.8° | 0.1° |
| C14 | C7 | C15 | F31 | 178.4° | 180.0° |
| C7 | C14 | C4 | H4 | 179.8° | 179.7° |
| C8 | N23 | C16 | C9 | 0.6° | 0.0° |
| C8 | N23 | C16 | C19 | 179.9° | 180.0° |
| C8 | N23 | C16 | H23 | 180.0° | 180.0° |
| N23 | C8 | C5 | H5 | 179.9° | 179.7° |
| C10 | C12 | O29 | C13 | 175.1° | 176.4° |
| C12 | C10 | C18 | C17 | 128.2° | 75.1° |
| C10 | C12 | C2 | C1 | 0.6° | 0.0° |
| C10 | C12 | C2 | O29 | 179.0° | 180.0° |
| C12 | C10 | C18 | C9 | 53.1° | 104.9° |
| C12 | C10 | C6 | H6 | 178.4° | 179.7° |
| C10 | C12 | C2 | H2 | 179.5° | 179.9° |
| C10 | C18 | C17 | C9 | 178.8° | 180.0° |
| C10 | C18 | C17 | N24 | 178.3° | 180.0° |
| C18 | C10 | C12 | C2 | 176.3° | 180.0° |
| C10 | C18 | C9 | C16 | 177.9° | 180.0° |
| C18 | C10 | C12 | O29 | 2.7° | 0.0° |
| C18 | C10 | C6 | H6 | 4.3° | 0.3° |
| C10 | C18 | C17 | H17 | 1.7° | 0.0° |
| C15 | C13 | C3 | O29 | 174.9° | 180.0° |
| C15 | C13 | O29 | C12 | 83.9° | 86.0° |
| C13 | C15 | C7 | H7 | 178.2° | 180.0° |
| C15 | C13 | C3 | H3 | 179.5° | 180.0° |
| C3 | C13 | C15 | F31 | 178.6° | 180.0° |
| C3 | C13 | O29 | C12 | 101.0° | 94.0° |
| C13 | C3 | C4 | H4 | 179.6° | 179.8° |
| O29 | C13 | C15 | F31 | 3.7° | 0.0° |
| C13 | O29 | C12 | C2 | 5.9° | 3.7° |
| O29 | C13 | C3 | H3 | 4.6° | 0.0° |
| F31 | C15 | C7 | H7 | 1.6° | 0.0° |
| C18 | C17 | N24 | H17 | 180.0° | 180.0° |
| C18 | C17 | N24 | C21 | 178.4° | 180.0° |
| C17 | C18 | C9 | C16 | 0.8° | 0.0° |
| C18 | C17 | N24 | C19 | 0.0° | 0.1° |
| C17 | N24 | C21 | C19 | 178.4° | 179.9° |
| N24 | C17 | C18 | C9 | 0.5° | 0.0° |
| C17 | N24 | C19 | C16 | 0.2° | 0.1° |
| C17 | N24 | C19 | O26 | 179.0° | 179.9° |
| C17 | N24 | C21 | H212 | 180.0° | 89.9° |
| C17 | N24 | C21 | H213 | 60.0° | 150.0° |
| C17 | N24 | C21 | H211 | 60.0° | 30.0° |
| C20 | C22 | S32 | H9 | 120.9° | 120.0° |
| C20 | C22 | S32 | H10 | 120.9° | 120.0° |
| C20 | C22 | S32 | N25 | 54.1° | 175.5° |
| C20 | C22 | S32 | O27 | 58.1° | 63.9° |
| C20 | C22 | S32 | O28 | 170.9° | 72.9° |
| C22 | C20 | H203 | H202 | 120.0° | 120.0° |
| C22 | C20 | H203 | H201 | 120.0° | 120.0° |
| C22 | C20 | H202 | H201 | 120.0° | 120.1° |
| C20 | C22 | H9 | H10 | 117.1° | 120.0° |
| C21 | N24 | C19 | C16 | 178.2° | 180.0° |
| C21 | N24 | C19 | O26 | 0.6° | 0.1° |
| C21 | N24 | C17 | H17 | 1.7° | 0.1° |
| N24 | C21 | H212 | H213 | 120.0° | 120.0° |
| N24 | C21 | H212 | H211 | 120.0° | 119.9° |
| N24 | C21 | H213 | H211 | 120.0° | 120.0° |
| C22 | S32 | N25 | C11 | 78.9° | 63.0° |
| C22 | S32 | N25 | O27 | 109.0° | 116.1° |
| C22 | S32 | N25 | O28 | 116.5° | 116.1° |
| C22 | S32 | O27 | O28 | 124.9° | 131.5° |
| S32 | C22 | C20 | H203 | 180.0° | 180.0° |
| S32 | C22 | C20 | H202 | 60.0° | 60.0° |
| S32 | C22 | C20 | H201 | 60.0° | 60.1° |
| S32 | C22 | H9 | H10 | 117.1° | 120.0° |
| C22 | S32 | N25 | H11 | 43.1° | 116.9° |
| C2 | C1 | C11 | H1 | 180.0° | 180.0° |
| C1 | C2 | C12 | H2 | 180.0° | 179.9° |
| C2 | C1 | C11 | N25 | 178.7° | 180.0° |
| C1 | C2 | C12 | O29 | 178.5° | 180.0° |
| C11 | C1 | C2 | C12 | 1.2° | 0.0° |
| C1 | C11 | N25 | S32 | 168.8° | 74.2° |
| C1 | C11 | C6 | H6 | 179.1° | 179.7° |
| C11 | C1 | C2 | H2 | 178.8° | 179.9° |
| C1 | C11 | N25 | H11 | 69.2° | 105.8° |
| C12 | C2 | C1 | H1 | 178.8° | 180.0° |
| C9 | C16 | C19 | N23 | 179.1° | 180.0° |
| C9 | C16 | C19 | N24 | 0.2° | 0.0° |
| C9 | C16 | C19 | O26 | 178.7° | 180.0° |
| C16 | C9 | C5 | H5 | 179.7° | 179.7° |
| C9 | C16 | N23 | H23 | 179.4° | 180.0° |
| C18 | C9 | C16 | C19 | 0.7° | 0.0° |
| C18 | C9 | C16 | N23 | 179.9° | 180.0° |
| C18 | C9 | C5 | H5 | 0.3° | 0.3° |
| C9 | C18 | C17 | H17 | 179.5° | 180.0° |
| C11 | N25 | S32 | H11 | 122.0° | 179.9° |
| C11 | N25 | S32 | O27 | 172.1° | 53.0° |
| C11 | N25 | S32 | O28 | 37.6° | 179.1° |
| N25 | C11 | C6 | H6 | 0.0° | 0.3° |
| N25 | C11 | C1 | H1 | 1.3° | 0.0° |
| O29 | C12 | C2 | H2 | 1.5° | 0.1° |
| F30 | C14 | C4 | H4 | 0.3° | 0.2° |
| F30 | C14 | C7 | H7 | 0.8° | 0.1° |
| C16 | C19 | N24 | O26 | 178.8° | 179.9° |
| C19 | C16 | N23 | H23 | 0.2° | 0.0° |
| N23 | C16 | C19 | N24 | 179.3° | 179.9° |
| N23 | C16 | C19 | O26 | 0.4° | 0.0° |
| C16 | N23 | C8 | H8 | 179.5° | 180.0° |
| C19 | N24 | C17 | H17 | 180.0° | 179.9° |
| C19 | N24 | C21 | H212 | 1.6° | 89.9° |
| C19 | N24 | C21 | H213 | 118.4° | 30.1° |
| C19 | N24 | C21 | H211 | 121.6° | 150.1° |
| N25 | S32 | O27 | O28 | 129.3° | 116.7° |
| N25 | S32 | C22 | H9 | 66.8° | 64.5° |
| N25 | S32 | C22 | H10 | 175.0° | 55.5° |
| O27 | S32 | C22 | H9 | 179.1° | 176.1° |
| O27 | S32 | C22 | H10 | 62.8° | 56.2° |
| O27 | S32 | N25 | H11 | 66.0° | 127.0° |
| O28 | S32 | C22 | H9 | 50.0° | 47.1° |
| O28 | S32 | C22 | H10 | 68.2° | 167.1° |
| O28 | S32 | N25 | H11 | 159.6° | 0.8° |
| H4 | C4 | C3 | H3 | 0.4° | 0.2° |
| H5 | C5 | C8 | H8 | 0.1° | 0.2° |
| H8 | C8 | N23 | H23 | 0.5° | 0.0° |
| H203 | C20 | H202 | H201 | 120.0° | 119.9° |
| H203 | C20 | C22 | H9 | 59.1° | 60.0° |
| H203 | C20 | C22 | H10 | 59.1° | 60.0° |
| H202 | C20 | C22 | H9 | 60.9° | 60.0° |
| H202 | C20 | C22 | H10 | 179.1° | 179.9° |
| H201 | C20 | C22 | H9 | 179.1° | 179.9° |
| H201 | C20 | C22 | H10 | 60.9° | 60.0° |
| H212 | C21 | H213 | H211 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 1.2° | 0.1° |
