3AS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | sing | 1.54Å | 1.55Å | |
| C21 | C17 | sing | 1.54Å | 1.54Å | |
| F24 | C22 | sing | 1.40Å | 1.39Å | |
| C22 | F23 | sing | 1.40Å | 1.38Å | |
| C22 | C25 | sing | 1.54Å | 1.55Å | |
| O29 | C1 | sing | 1.36Å | 1.34Å | |
| C20 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.51Å | 1.50Å | |
| C17 | C15 | sing | 1.54Å | 1.56Å | |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C25 | sing | 1.54Å | 1.54Å | |
| C15 | C6 | sing | 1.52Å | 1.54Å | |
| C2 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O5 | sing | 1.36Å | 1.38Å | |
| C6 | O5 | sing | 1.43Å | 1.44Å | |
| C6 | C8 | sing | 1.51Å | 1.55Å | |
| C3 | C26 | sing | 1.51Å | 1.50Å | |
| C14 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | O27 | sing | 1.43Å | 1.41Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| O27 | C28 | sing | 1.43Å | 1.41Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.35Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C17 | 106.9° | 106.7° |
| C21 | C22 | F24 | 110.6° | 110.1° |
| C21 | C22 | F23 | 108.9° | 110.0° |
| C21 | C22 | C25 | 107.8° | 106.6° |
| C22 | C21 | H211 | 110.3° | 110.1° |
| C22 | C21 | H212 | 110.9° | 110.0° |
| C21 | C17 | C19 | 109.6° | 108.1° |
| C21 | C17 | C15 | 104.2° | 104.2° |
| C21 | C17 | H17 | 113.4° | 111.6° |
| C17 | C21 | H211 | 110.4° | 110.0° |
| C17 | C21 | H212 | 110.9° | 110.0° |
| F24 | C22 | F23 | 109.1° | 110.0° |
| F24 | C22 | C25 | 108.9° | 110.1° |
| F23 | C22 | C25 | 111.4° | 110.0° |
| C22 | C25 | C15 | 103.3° | 104.2° |
| C22 | C25 | H251 | 111.6° | 110.5° |
| C22 | C25 | H252 | 112.8° | 110.5° |
| O29 | C1 | C20 | 119.9° | 120.0° |
| O29 | C1 | C2 | 119.9° | 120.0° |
| C1 | O29 | H29 | 109.5° | 114.0° |
| C1 | C20 | C19 | 120.2° | 120.3° |
| C20 | C1 | C2 | 120.2° | 120.0° |
| C1 | C20 | H20 | 119.9° | 119.8° |
| C20 | C19 | C17 | 118.7° | 118.1° |
| C20 | C19 | C4 | 119.5° | 119.5° |
| C19 | C20 | H20 | 119.9° | 119.8° |
| C19 | C17 | C15 | 111.3° | 110.9° |
| C17 | C19 | C4 | 121.7° | 122.3° |
| C19 | C17 | H17 | 106.6° | 110.9° |
| C17 | C15 | C25 | 105.7° | 103.5° |
| C17 | C15 | C6 | 110.5° | 110.3° |
| C17 | C15 | H15 | 111.5° | 111.2° |
| C15 | C17 | H17 | 111.8° | 110.9° |
| C1 | C2 | C3 | 119.6° | 119.8° |
| C1 | C2 | H2 | 120.2° | 120.1° |
| C19 | C4 | C3 | 119.4° | 120.2° |
| C19 | C4 | O5 | 124.2° | 121.4° |
| C25 | C15 | C6 | 110.1° | 110.2° |
| C25 | C15 | H15 | 111.9° | 110.8° |
| C15 | C25 | H251 | 111.6° | 110.5° |
| C15 | C25 | H252 | 112.9° | 110.5° |
| C15 | C6 | O5 | 110.5° | 109.4° |
| C15 | C6 | C8 | 112.4° | 109.5° |
| C15 | C6 | H6 | 107.0° | 109.6° |
| C6 | C15 | H15 | 107.2° | 110.7° |
| C2 | C3 | C4 | 121.0° | 120.2° |
| C2 | C3 | C26 | 119.9° | 119.9° |
| C3 | C2 | H2 | 120.2° | 120.1° |
| C3 | C4 | O5 | 116.4° | 118.5° |
| C4 | C3 | C26 | 119.1° | 119.9° |
| C4 | O5 | C6 | 112.6° | 117.0° |
| O5 | C6 | C8 | 110.3° | 109.5° |
| O5 | C6 | H6 | 109.3° | 109.4° |
| C6 | C8 | C14 | 121.1° | 120.0° |
| C6 | C8 | C9 | 120.2° | 119.9° |
| C8 | C6 | H6 | 107.3° | 109.5° |
| C3 | C26 | O27 | 108.2° | 109.5° |
| C3 | C26 | H261 | 109.9° | 109.5° |
| C3 | C26 | H262 | 110.2° | 109.5° |
| C8 | C14 | C13 | 120.7° | 120.0° |
| C14 | C8 | C9 | 118.7° | 120.1° |
| C8 | C14 | H14 | 119.6° | 119.9° |
| C14 | C13 | C11 | 120.1° | 120.0° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| C13 | C11 | C10 | 119.7° | 119.9° |
| C13 | C11 | O12 | 120.4° | 120.0° |
| C11 | C13 | H13 | 120.0° | 120.1° |
| C26 | O27 | C28 | 104.0° | 114.0° |
| O27 | C26 | H261 | 109.9° | 109.5° |
| O27 | C26 | H262 | 110.2° | 109.5° |
| C9 | C10 | C11 | 120.5° | 119.9° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| O27 | C28 | H281 | 109.5° | 109.5° |
| O27 | C28 | H282 | 109.4° | 109.5° |
| O27 | C28 | H283 | 109.5° | 109.5° |
| C10 | C11 | O12 | 119.8° | 120.1° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C11 | O12 | H12 | 109.5° | 114.0° |
| H211 | C21 | H212 | 107.5° | 110.0° |
| H251 | C25 | H252 | 104.8° | 110.5° |
| H261 | C26 | H262 | 108.5° | 109.4° |
| H281 | C28 | H282 | 109.4° | 109.4° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C17 | H211 | 120.0° | 119.4° |
| C22 | C21 | C17 | H212 | 121.0° | 119.3° |
| C21 | C22 | F24 | F23 | 119.9° | 121.4° |
| C21 | C22 | F24 | C25 | 118.4° | 117.2° |
| C21 | C22 | F23 | C25 | 118.8° | 117.1° |
| C22 | C21 | C17 | C19 | 101.5° | 95.1° |
| C22 | C21 | C17 | C15 | 17.7° | 22.9° |
| C21 | C22 | C25 | C15 | 23.2° | 23.0° |
| C22 | C21 | C17 | H17 | 139.5° | 142.7° |
| C22 | C21 | H211 | H212 | 121.0° | 121.4° |
| C21 | C22 | C25 | H251 | 96.8° | 141.7° |
| C21 | C22 | C25 | H252 | 145.4° | 95.7° |
| C17 | C21 | C22 | F24 | 115.8° | 119.3° |
| C17 | C21 | C22 | F23 | 124.2° | 119.3° |
| C17 | C21 | C22 | C25 | 3.2° | 0.1° |
| C21 | C17 | C19 | C20 | 59.8° | 56.7° |
| C21 | C17 | C19 | C15 | 114.8° | 113.6° |
| C21 | C17 | C19 | H17 | 123.1° | 122.7° |
| C21 | C17 | C15 | H17 | 122.8° | 120.2° |
| C21 | C17 | C19 | C4 | 119.5° | 123.4° |
| C21 | C17 | C15 | C25 | 32.7° | 37.1° |
| C21 | C17 | C15 | C6 | 151.7° | 155.0° |
| C21 | C17 | C15 | H15 | 89.2° | 81.9° |
| C17 | C21 | H211 | H212 | 121.0° | 121.3° |
| F24 | C22 | F23 | C25 | 120.3° | 121.5° |
| F24 | C22 | C25 | C15 | 97.0° | 96.3° |
| F24 | C22 | C21 | H211 | 4.2° | 121.4° |
| F24 | C22 | C21 | H212 | 123.2° | 0.0° |
| F24 | C22 | C25 | H251 | 143.0° | 22.4° |
| F24 | C22 | C25 | H252 | 25.3° | 145.0° |
| F23 | C22 | C25 | C15 | 142.6° | 142.2° |
| F23 | C22 | C21 | H211 | 115.7° | 0.0° |
| F23 | C22 | C21 | H212 | 3.2° | 121.4° |
| F23 | C22 | C25 | H251 | 22.6° | 99.1° |
| F23 | C22 | C25 | H252 | 95.1° | 23.5° |
| C22 | C25 | C15 | C17 | 34.3° | 37.2° |
| C22 | C25 | C15 | H251 | 120.0° | 118.7° |
| C22 | C25 | C15 | H252 | 122.2° | 118.7° |
| C22 | C25 | C15 | C6 | 153.6° | 155.1° |
| C22 | C25 | C15 | H15 | 87.3° | 82.1° |
| C25 | C22 | C21 | H211 | 123.3° | 119.2° |
| C25 | C22 | C21 | H212 | 117.8° | 119.4° |
| C22 | C25 | H251 | H252 | 122.5° | 122.6° |
| O29 | C1 | C20 | C2 | 179.5° | 179.8° |
| O29 | C1 | C20 | C19 | 179.7° | 179.8° |
| O29 | C1 | C2 | C3 | 179.9° | 179.8° |
| O29 | C1 | C2 | H2 | 0.1° | 0.2° |
| O29 | C1 | C20 | H20 | 0.4° | 0.2° |
| C1 | C20 | C19 | H20 | 180.0° | 180.0° |
| C1 | C20 | C19 | C17 | 179.6° | 180.0° |
| C1 | C20 | C19 | C4 | 0.2° | 0.0° |
| C20 | C1 | C2 | C3 | 0.4° | 0.1° |
| C20 | C1 | C2 | H2 | 179.5° | 180.0° |
| C20 | C1 | O29 | H29 | 25.0° | 90.3° |
| C20 | C19 | C17 | C4 | 179.4° | 180.0° |
| C20 | C19 | C17 | C15 | 174.6° | 170.3° |
| C19 | C20 | C1 | C2 | 0.2° | 0.1° |
| C20 | C19 | C4 | C3 | 0.4° | 0.0° |
| C20 | C19 | C4 | O5 | 179.9° | 180.0° |
| C20 | C19 | C17 | H17 | 63.2° | 66.0° |
| C19 | C17 | C15 | H17 | 119.1° | 123.7° |
| C19 | C17 | C15 | C25 | 85.4° | 79.0° |
| C19 | C17 | C15 | C6 | 33.6° | 38.8° |
| C17 | C19 | C4 | C3 | 179.7° | 180.0° |
| C17 | C19 | C4 | O5 | 0.5° | 0.0° |
| C19 | C17 | C15 | H15 | 152.8° | 162.0° |
| C17 | C19 | C20 | H20 | 0.5° | 0.0° |
| C19 | C17 | C21 | H211 | 138.5° | 24.3° |
| C19 | C17 | C21 | H212 | 19.5° | 145.6° |
| C15 | C17 | C19 | C4 | 4.8° | 9.8° |
| C17 | C15 | C25 | C6 | 119.3° | 117.9° |
| C17 | C15 | C25 | H15 | 121.6° | 119.3° |
| C17 | C15 | C6 | H15 | 121.7° | 123.5° |
| C17 | C15 | C6 | O5 | 60.6° | 60.6° |
| C17 | C15 | C6 | C8 | 175.7° | 179.4° |
| C17 | C15 | C6 | H6 | 58.2° | 59.3° |
| C15 | C17 | C21 | H211 | 102.3° | 142.3° |
| C15 | C17 | C21 | H212 | 138.7° | 96.4° |
| C17 | C15 | C25 | H251 | 85.7° | 155.9° |
| C17 | C15 | C25 | H252 | 156.5° | 81.5° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | C26 | 179.8° | 180.0° |
| C2 | C1 | C20 | H20 | 179.8° | 180.0° |
| C2 | C1 | O29 | H29 | 154.4° | 89.9° |
| C19 | C4 | C3 | C2 | 0.6° | 0.0° |
| C19 | C4 | C3 | O5 | 179.7° | 180.0° |
| C19 | C4 | O5 | C6 | 25.8° | 22.6° |
| C19 | C4 | C3 | C26 | 179.9° | 180.0° |
| C4 | C19 | C17 | H17 | 117.4° | 114.0° |
| C4 | C19 | C20 | H20 | 179.8° | 180.0° |
| C25 | C15 | C6 | H15 | 122.0° | 122.9° |
| C25 | C15 | C6 | O5 | 55.7° | 53.0° |
| C25 | C15 | C6 | C8 | 67.9° | 66.9° |
| C25 | C15 | C6 | H6 | 174.6° | 173.0° |
| C25 | C15 | C17 | H17 | 155.5° | 157.3° |
| C15 | C25 | H251 | H252 | 122.5° | 122.6° |
| C15 | C6 | O5 | C4 | 55.8° | 52.8° |
| C15 | C6 | O5 | C8 | 124.8° | 120.0° |
| C15 | C6 | O5 | H6 | 117.5° | 120.0° |
| C15 | C6 | C8 | H6 | 117.4° | 120.1° |
| C15 | C6 | C8 | C14 | 42.3° | 80.2° |
| C15 | C6 | C8 | C9 | 138.1° | 100.1° |
| C6 | C15 | C17 | H17 | 85.5° | 84.9° |
| C6 | C15 | C25 | H251 | 33.6° | 86.2° |
| C6 | C15 | C25 | H252 | 84.2° | 36.4° |
| C2 | C3 | C4 | C26 | 179.5° | 180.0° |
| C2 | C3 | C4 | O5 | 179.6° | 180.0° |
| C2 | C3 | C26 | O27 | 95.6° | 0.0° |
| C2 | C3 | C26 | H261 | 24.4° | 120.0° |
| C2 | C3 | C26 | H262 | 143.9° | 120.0° |
| C3 | C4 | O5 | C6 | 153.9° | 157.4° |
| C4 | C3 | C26 | O27 | 84.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.3° | 180.0° |
| C4 | C3 | C26 | H261 | 155.1° | 60.0° |
| C4 | C3 | C26 | H262 | 35.6° | 60.0° |
| C4 | O5 | C6 | C8 | 179.4° | 172.8° |
| O5 | C4 | C3 | C26 | 0.1° | 0.0° |
| C4 | O5 | C6 | H6 | 61.8° | 67.2° |
| O5 | C6 | C8 | H6 | 118.9° | 120.0° |
| O5 | C6 | C8 | C14 | 166.1° | 39.7° |
| O5 | C6 | C8 | C9 | 14.3° | 140.0° |
| O5 | C6 | C15 | H15 | 177.6° | 175.9° |
| C6 | C8 | C14 | C9 | 179.6° | 179.7° |
| C6 | C8 | C14 | C13 | 179.3° | 179.7° |
| C6 | C8 | C9 | C10 | 179.3° | 180.0° |
| C6 | C8 | C9 | H9 | 0.7° | 0.0° |
| C6 | C8 | C14 | H14 | 0.7° | 0.0° |
| C8 | C6 | C15 | H15 | 54.0° | 55.9° |
| C3 | C26 | O27 | H261 | 120.0° | 120.0° |
| C3 | C26 | O27 | H262 | 120.5° | 120.0° |
| C3 | C26 | O27 | C28 | 179.7° | 180.0° |
| C26 | C3 | C2 | H2 | 0.2° | 0.0° |
| C3 | C26 | H261 | H262 | 120.5° | 120.0° |
| C8 | C14 | C13 | H14 | 180.0° | 179.7° |
| C8 | C14 | C13 | C11 | 0.0° | 0.5° |
| C14 | C8 | C9 | C10 | 0.3° | 0.4° |
| C14 | C8 | C6 | H6 | 75.0° | 159.7° |
| C14 | C8 | C9 | H9 | 179.7° | 179.7° |
| C8 | C14 | C13 | H13 | 180.0° | 179.6° |
| C13 | C14 | C8 | C9 | 0.2° | 0.6° |
| C14 | C13 | C11 | H13 | 180.0° | 179.8° |
| C14 | C13 | C11 | C10 | 0.2° | 0.2° |
| C14 | C13 | C11 | O12 | 179.4° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C6 | H6 | 104.5° | 20.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | C8 | C14 | H14 | 179.7° | 179.7° |
| C13 | C11 | C10 | C9 | 0.2° | 0.0° |
| C13 | C11 | C10 | O12 | 179.6° | 180.0° |
| C13 | C11 | C10 | H10 | 179.8° | 180.0° |
| C13 | C11 | O12 | H12 | 138.8° | 90.0° |
| C11 | C13 | C14 | H14 | 180.0° | 179.7° |
| O27 | C26 | H261 | H262 | 120.5° | 120.0° |
| C26 | O27 | C28 | H281 | 144.1° | 60.0° |
| C26 | O27 | C28 | H282 | 96.0° | 60.0° |
| C26 | O27 | C28 | H283 | 24.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | O12 | 179.5° | 180.0° |
| C28 | O27 | C26 | H261 | 59.7° | 60.0° |
| C28 | O27 | C26 | H262 | 59.8° | 60.0° |
| O27 | C28 | H281 | H282 | 120.0° | 120.0° |
| O27 | C28 | H281 | H283 | 120.0° | 120.0° |
| O27 | C28 | H282 | H283 | 120.0° | 120.0° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C10 | C11 | O12 | H12 | 40.8° | 90.0° |
| C10 | C11 | C13 | H13 | 179.8° | 179.9° |
| O12 | C11 | C10 | H10 | 0.6° | 0.0° |
| O12 | C11 | C13 | H13 | 0.6° | 0.1° |
| H6 | C6 | C15 | H15 | 63.5° | 64.2° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H15 | C15 | C17 | H17 | 33.7° | 38.3° |
| H15 | C15 | C25 | H251 | 152.7° | 36.6° |
| H15 | C15 | C25 | H252 | 35.0° | 159.2° |
| H17 | C17 | C21 | H211 | 19.5° | 98.0° |
| H17 | C17 | C21 | H212 | 99.5° | 23.4° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
