198
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | F18 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C15 | S14 | sing | 1.76Å | 1.75Å | |
| S14 | O14 | doub | 1.42Å | 1.50Å | |
| S14 | O15 | doub | 1.42Å | 1.50Å | |
| S14 | C13 | sing | 1.81Å | 1.83Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C11 | O11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C10 | N9 | sing | 1.35Å | 1.33Å | |
| N9 | C1 | sing | 1.40Å | 1.33Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | C8 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | N8 | trip | 1.14Å | 1.14Å | |
| C3 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | F7B | sing | 1.40Å | 1.33Å | |
| C7 | F7C | sing | 1.40Å | 1.33Å | |
| C7 | F7A | sing | 1.40Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | C18 | 119.9° | 119.9° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C15 | C20 | 120.1° | 120.1° |
| C16 | C15 | S14 | 120.3° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | F18 | 120.2° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| F18 | C18 | C19 | 119.6° | 120.0° |
| C18 | C19 | C20 | 120.0° | 119.9° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.1° |
| C19 | C20 | C15 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.1° | 119.9° |
| C15 | C20 | H20 | 120.0° | 120.1° |
| C20 | C15 | S14 | 119.6° | 119.9° |
| C15 | S14 | O14 | 109.0° | 102.8° |
| C15 | S14 | O15 | 109.5° | 102.8° |
| C15 | S14 | C13 | 109.1° | 103.2° |
| O14 | S14 | O15 | 109.7° | 122.1° |
| O14 | S14 | C13 | 110.1° | 111.6° |
| O15 | S14 | C13 | 109.5° | 111.6° |
| S14 | C13 | C11 | 114.8° | 109.5° |
| S14 | C13 | H131 | 110.3° | 109.5° |
| S14 | C13 | H132 | 110.3° | 109.5° |
| C11 | C13 | H131 | 110.2° | 109.5° |
| C11 | C13 | H132 | 110.2° | 109.4° |
| C13 | C11 | O11 | 109.2° | 109.4° |
| C13 | C11 | C12 | 110.3° | 109.5° |
| C13 | C11 | C10 | 110.2° | 109.5° |
| H131 | C13 | H132 | 100.0° | 109.5° |
| O11 | C11 | C12 | 109.8° | 109.5° |
| O11 | C11 | C10 | 108.5° | 109.4° |
| C11 | O11 | H11 | 109.1° | 106.9° |
| C12 | C11 | C10 | 108.9° | 109.5° |
| C11 | C12 | H121 | 110.3° | 109.5° |
| C11 | C12 | H122 | 111.9° | 109.4° |
| C11 | C12 | H123 | 111.9° | 109.5° |
| C11 | C10 | O10 | 120.7° | 120.0° |
| C11 | C10 | N9 | 114.1° | 120.0° |
| H121 | C12 | H122 | 111.9° | 109.5° |
| H121 | C12 | H123 | 111.9° | 109.5° |
| H122 | C12 | H123 | 98.6° | 109.5° |
| O10 | C10 | N9 | 125.1° | 120.0° |
| C10 | N9 | C1 | 126.1° | 120.0° |
| C10 | N9 | HN9 | 116.8° | 120.0° |
| C1 | N9 | HN9 | 117.1° | 120.0° |
| N9 | C1 | C2 | 123.3° | 120.0° |
| N9 | C1 | C6 | 117.6° | 119.9° |
| C2 | C1 | C6 | 118.8° | 120.1° |
| C1 | C2 | C3 | 122.6° | 120.1° |
| C1 | C2 | H2 | 118.6° | 119.9° |
| C1 | C6 | C5 | 119.8° | 120.1° |
| C1 | C6 | H6 | 120.1° | 119.9° |
| C3 | C2 | H2 | 118.8° | 120.0° |
| C2 | C3 | C4 | 117.5° | 119.9° |
| C2 | C3 | C7 | 118.9° | 120.1° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C6 | C5 | C4 | 120.7° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C5 | C4 | C8 | 116.1° | 120.1° |
| C5 | C4 | C3 | 120.6° | 119.9° |
| C8 | C4 | C3 | 123.2° | 120.1° |
| C4 | C8 | N8 | 179.1° | 180.0° |
| C4 | C3 | C7 | 123.6° | 120.1° |
| C3 | C7 | F7B | 109.5° | 109.5° |
| C3 | C7 | F7C | 114.5° | 109.5° |
| C3 | C7 | F7A | 112.1° | 109.5° |
| F7B | C7 | F7C | 107.5° | 109.5° |
| F7B | C7 | F7A | 107.7° | 109.5° |
| F7C | C7 | F7A | 105.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | F18 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | C20 | 0.0° | 0.3° |
| C17 | C16 | C15 | S14 | 179.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.5° |
| C16 | C15 | C20 | S14 | 179.0° | 179.7° |
| C16 | C15 | C20 | H20 | 179.9° | 180.0° |
| C16 | C15 | S14 | O14 | 35.4° | 153.8° |
| C16 | C15 | S14 | O15 | 155.4° | 26.2° |
| C16 | C15 | S14 | C13 | 84.8° | 90.0° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H16 | C16 | C15 | C20 | 180.0° | 179.7° |
| H16 | C16 | C15 | S14 | 0.9° | 0.0° |
| C17 | C18 | F18 | C19 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.2° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| H17 | C17 | C18 | F18 | 0.0° | 0.0° |
| H17 | C17 | C18 | C19 | 179.9° | 180.0° |
| F18 | C18 | C19 | C20 | 179.9° | 179.8° |
| F18 | C18 | C19 | H19 | 0.0° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | C15 | 0.1° | 0.5° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C20 | C15 | H20 | 180.0° | 179.5° |
| C19 | C20 | C15 | S14 | 179.0° | 179.8° |
| H19 | C19 | C20 | C15 | 179.9° | 179.7° |
| H19 | C19 | C20 | H20 | 0.1° | 0.2° |
| C20 | C15 | S14 | O14 | 145.6° | 25.9° |
| C20 | C15 | S14 | O15 | 25.6° | 153.6° |
| C20 | C15 | S14 | C13 | 94.2° | 90.3° |
| H20 | C20 | C15 | S14 | 1.1° | 0.3° |
| C15 | S14 | O14 | O15 | 119.9° | 114.3° |
| C15 | S14 | O14 | C13 | 119.6° | 110.0° |
| C15 | S14 | O15 | C13 | 119.5° | 109.9° |
| C15 | S14 | C13 | C11 | 135.1° | 180.0° |
| C15 | S14 | C13 | H131 | 99.7° | 60.0° |
| C15 | S14 | C13 | H132 | 9.8° | 60.0° |
| O14 | S14 | O15 | C13 | 120.9° | 135.7° |
| O14 | S14 | C13 | C11 | 15.5° | 70.3° |
| O14 | S14 | C13 | H131 | 140.8° | 49.8° |
| O14 | S14 | C13 | H132 | 109.7° | 169.8° |
| O15 | S14 | C13 | C11 | 105.1° | 70.2° |
| O15 | S14 | C13 | H131 | 20.1° | 169.7° |
| O15 | S14 | C13 | H132 | 129.6° | 49.7° |
| S14 | C13 | C11 | H131 | 125.3° | 120.1° |
| S14 | C13 | C11 | H132 | 125.2° | 119.9° |
| S14 | C13 | H131 | H132 | 116.1° | 120.0° |
| S14 | C13 | C11 | O11 | 52.6° | 65.0° |
| S14 | C13 | C11 | C12 | 173.3° | 55.0° |
| S14 | C13 | C11 | C10 | 66.5° | 175.0° |
| C11 | C13 | H131 | H132 | 116.1° | 120.0° |
| C13 | C11 | O11 | C12 | 121.0° | 120.0° |
| C13 | C11 | O11 | C10 | 120.2° | 120.0° |
| C13 | C11 | C12 | C10 | 121.0° | 120.1° |
| C13 | C11 | O11 | H11 | 180.0° | 60.0° |
| C13 | C11 | C12 | H121 | 180.0° | 60.0° |
| C13 | C11 | C12 | H122 | 54.8° | 60.0° |
| C13 | C11 | C12 | H123 | 54.8° | 180.0° |
| C13 | C11 | C10 | O10 | 62.9° | 25.0° |
| C13 | C11 | C10 | N9 | 111.8° | 154.9° |
| H131 | C13 | C11 | O11 | 72.7° | 55.0° |
| H131 | C13 | C11 | C12 | 48.0° | 175.0° |
| H131 | C13 | C11 | C10 | 168.2° | 64.9° |
| H132 | C13 | C11 | O11 | 177.8° | 175.0° |
| H132 | C13 | C11 | C12 | 61.5° | 65.0° |
| H132 | C13 | C11 | C10 | 58.7° | 55.1° |
| O11 | C11 | C12 | C10 | 118.6° | 120.0° |
| O11 | C11 | C12 | H121 | 59.7° | 60.0° |
| O11 | C11 | C12 | H122 | 65.6° | 180.0° |
| O11 | C11 | C12 | H123 | 175.1° | 60.0° |
| O11 | C11 | C10 | O10 | 177.6° | 145.0° |
| O11 | C11 | C10 | N9 | 7.8° | 35.0° |
| C12 | C11 | O11 | H11 | 59.0° | 180.0° |
| C11 | C12 | H121 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H123 | 125.2° | 120.0° |
| C11 | C12 | H122 | H123 | 117.9° | 120.0° |
| C12 | C11 | C10 | O10 | 58.2° | 95.0° |
| C12 | C11 | C10 | N9 | 127.2° | 85.0° |
| C10 | C11 | O11 | H11 | 59.9° | 60.0° |
| C10 | C11 | C12 | H121 | 59.0° | 180.0° |
| C10 | C11 | C12 | H122 | 175.8° | 60.0° |
| C10 | C11 | C12 | H123 | 66.2° | 60.0° |
| C11 | C10 | O10 | N9 | 174.0° | 179.9° |
| C11 | C10 | N9 | C1 | 178.3° | 174.5° |
| C11 | C10 | N9 | HN9 | 1.6° | 5.4° |
| H121 | C12 | H122 | H123 | 117.8° | 120.0° |
| O10 | C10 | N9 | C1 | 7.3° | 5.6° |
| O10 | C10 | N9 | HN9 | 172.7° | 174.5° |
| C10 | N9 | C1 | HN9 | 179.9° | 179.9° |
| C10 | N9 | C1 | C2 | 7.7° | 33.7° |
| C10 | N9 | C1 | C6 | 177.9° | 146.6° |
| N9 | C1 | C2 | C6 | 174.4° | 179.7° |
| N9 | C1 | C2 | C3 | 174.3° | 179.7° |
| N9 | C1 | C2 | H2 | 5.7° | 0.3° |
| N9 | C1 | C6 | C5 | 175.2° | 180.0° |
| N9 | C1 | C6 | H6 | 4.8° | 0.1° |
| HN9 | N9 | C1 | C2 | 172.3° | 146.1° |
| HN9 | N9 | C1 | C6 | 2.2° | 33.5° |
| C1 | C2 | C3 | H2 | 180.0° | 179.4° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C2 | C1 | C6 | H6 | 179.5° | 179.8° |
| C1 | C2 | C3 | C4 | 0.8° | 0.6° |
| C1 | C2 | C3 | C7 | 178.6° | 179.7° |
| C6 | C1 | C2 | C3 | 0.2° | 0.6° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| C2 | C3 | C4 | C8 | 178.0° | 179.7° |
| C2 | C3 | C4 | C7 | 179.4° | 179.7° |
| C2 | C3 | C7 | F7B | 88.8° | 0.3° |
| C2 | C3 | C7 | F7C | 150.4° | 120.3° |
| C2 | C3 | C7 | F7A | 30.7° | 119.7° |
| H2 | C2 | C3 | C4 | 179.2° | 180.0° |
| H2 | C2 | C3 | C7 | 1.3° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C8 | 178.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| H6 | C6 | C5 | C4 | 179.6° | 180.0° |
| H6 | C6 | C5 | H5 | 0.4° | 0.1° |
| C5 | C4 | C8 | C3 | 178.9° | 180.0° |
| C5 | C4 | C8 | N8 | 21.2° | 127.9° |
| C5 | C4 | C3 | C7 | 178.6° | 180.0° |
| H5 | C5 | C4 | C8 | 1.4° | 0.0° |
| H5 | C5 | C4 | C3 | 179.7° | 180.0° |
| C8 | C4 | C3 | C7 | 2.6° | 0.0° |
| C3 | C4 | C8 | N8 | 159.9° | 52.1° |
| C4 | C3 | C7 | F7B | 91.8° | 180.0° |
| C4 | C3 | C7 | F7C | 29.0° | 60.0° |
| C4 | C3 | C7 | F7A | 148.7° | 60.0° |
| C3 | C7 | F7B | F7C | 124.9° | 120.0° |
| C3 | C7 | F7B | F7A | 122.2° | 120.0° |
| C3 | C7 | F7C | F7A | 123.5° | 120.0° |
| F7B | C7 | F7C | F7A | 114.6° | 120.0° |
