Z7D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | S9 | doub | 1.42Å | 1.44Å | |
| O17 | S9 | doub | 1.42Å | 1.44Å | |
| S9 | C8 | sing | 1.81Å | 1.83Å | |
| S9 | C10 | sing | 1.76Å | 1.77Å | |
| C22 | C8 | sing | 1.54Å | 1.55Å | |
| C22 | C21 | sing | 1.55Å | 1.54Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.53Å | |
| C8 | C19 | sing | 1.54Å | 1.55Å | |
| C21 | C20 | sing | 1.55Å | 1.55Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.54Å | 1.53Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | F18 | sing | 1.35Å | 1.35Å | |
| C2 | O7 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | O7 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | 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 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | S9 | O17 | 118.8° | 121.0° |
| O16 | S9 | C8 | 107.4° | 110.5° |
| O16 | S9 | C10 | 108.4° | 104.3° |
| O17 | S9 | C8 | 107.8° | 110.6° |
| O17 | S9 | C10 | 108.2° | 104.3° |
| C8 | S9 | C10 | 105.6° | 104.4° |
| S9 | C8 | C22 | 111.8° | 110.1° |
| S9 | C8 | C5 | 107.9° | 110.0° |
| S9 | C8 | C19 | 107.1° | 110.0° |
| S9 | C10 | C15 | 119.4° | 120.0° |
| S9 | C10 | C11 | 119.6° | 120.0° |
| C8 | C22 | C21 | 104.0° | 104.2° |
| C22 | C8 | C5 | 112.8° | 110.1° |
| C22 | C8 | C19 | 101.6° | 106.6° |
| C8 | C22 | H221 | 110.8° | 110.5° |
| C8 | C22 | H222 | 110.8° | 110.5° |
| C22 | C21 | C20 | 106.4° | 102.7° |
| C22 | C21 | H212 | 110.3° | 110.8° |
| C22 | C21 | H211 | 110.2° | 110.9° |
| C21 | C22 | H221 | 110.8° | 110.5° |
| C21 | C22 | H222 | 110.8° | 110.5° |
| C27 | C26 | C25 | 120.2° | 120.0° |
| C26 | C27 | C28 | 119.7° | 120.0° |
| C27 | C26 | H26 | 119.9° | 120.1° |
| C26 | C27 | H27 | 120.2° | 120.0° |
| C26 | C25 | C24 | 120.8° | 119.9° |
| C26 | C25 | H25 | 119.6° | 120.0° |
| C25 | C26 | H26 | 119.9° | 119.9° |
| C27 | C28 | C29 | 120.3° | 120.0° |
| C28 | C27 | H27 | 120.2° | 120.0° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C5 | C8 | C19 | 115.4° | 110.0° |
| C8 | C5 | C4 | 120.7° | 120.0° |
| C8 | C5 | C6 | 121.7° | 119.9° |
| C8 | C19 | C20 | 103.3° | 106.6° |
| C8 | C19 | H191 | 111.0° | 110.0° |
| C8 | C19 | H192 | 111.0° | 110.1° |
| C21 | C20 | C19 | 105.3° | 104.2° |
| C21 | C20 | H202 | 110.5° | 110.5° |
| C21 | C20 | H201 | 110.5° | 110.6° |
| C20 | C21 | H212 | 110.2° | 110.7° |
| C20 | C21 | H211 | 110.3° | 110.7° |
| C5 | C4 | C3 | 121.4° | 120.1° |
| C4 | C5 | C6 | 117.6° | 120.1° |
| C5 | C4 | H4 | 119.3° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | H4 | 119.3° | 119.9° |
| C25 | C24 | C29 | 118.4° | 120.1° |
| C25 | C24 | C23 | 120.0° | 119.9° |
| C24 | C25 | H25 | 119.6° | 120.1° |
| C15 | C10 | C11 | 121.0° | 120.1° |
| C10 | C15 | C14 | 119.5° | 120.0° |
| C10 | C15 | H15 | 120.2° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C15 | C14 | C13 | 118.4° | 120.0° |
| C15 | C14 | H14 | 120.8° | 120.0° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C5 | C6 | C1 | 121.4° | 120.1° |
| C5 | C6 | H6 | 119.3° | 119.9° |
| C3 | C2 | O7 | 120.9° | 120.1° |
| C3 | C2 | C1 | 119.8° | 119.8° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C20 | C19 | H191 | 111.0° | 110.0° |
| C20 | C19 | H192 | 111.0° | 110.0° |
| C19 | C20 | H202 | 110.5° | 110.5° |
| C19 | C20 | H201 | 110.5° | 110.5° |
| C28 | C29 | C24 | 120.7° | 120.0° |
| C29 | C28 | H28 | 119.8° | 120.0° |
| C28 | C29 | H29 | 119.7° | 120.0° |
| C11 | C12 | C13 | 118.4° | 119.9° |
| C12 | C11 | H11 | 120.3° | 119.9° |
| C11 | C12 | H12 | 120.8° | 120.1° |
| C14 | C13 | C12 | 123.2° | 120.0° |
| C14 | C13 | F18 | 118.4° | 120.1° |
| C13 | C14 | H14 | 120.8° | 120.0° |
| C29 | C24 | C23 | 121.6° | 120.0° |
| C24 | C29 | H29 | 119.6° | 120.0° |
| C24 | C23 | O7 | 109.9° | 109.5° |
| C24 | C23 | H232 | 109.4° | 109.4° |
| C24 | C23 | H231 | 109.4° | 109.5° |
| C12 | C13 | F18 | 118.3° | 120.0° |
| C13 | C12 | H12 | 120.8° | 120.0° |
| O7 | C2 | C1 | 119.3° | 120.1° |
| C2 | O7 | C23 | 120.6° | 117.0° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| O7 | C23 | H232 | 109.4° | 109.5° |
| O7 | C23 | H231 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 110.1° |
| H202 | C20 | H201 | 109.4° | 110.4° |
| H212 | C21 | H211 | 109.5° | 110.7° |
| H221 | C22 | H222 | 109.5° | 110.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | S9 | O17 | C8 | 122.2° | 131.5° |
| O16 | S9 | O17 | C10 | 124.0° | 116.7° |
| O16 | S9 | C8 | C10 | 115.5° | 111.6° |
| O16 | S9 | C8 | C22 | 56.4° | 178.7° |
| O16 | S9 | C8 | C5 | 68.3° | 57.2° |
| O16 | S9 | C8 | C19 | 166.9° | 64.1° |
| O16 | S9 | C10 | C15 | 22.8° | 23.8° |
| O16 | S9 | C10 | C11 | 159.6° | 156.5° |
| O17 | S9 | C8 | C10 | 115.5° | 111.6° |
| O17 | S9 | C8 | C22 | 72.7° | 44.5° |
| O17 | S9 | C8 | C5 | 162.7° | 166.0° |
| O17 | S9 | C8 | C19 | 37.8° | 72.6° |
| O17 | S9 | C10 | C15 | 152.8° | 151.7° |
| O17 | S9 | C10 | C11 | 29.6° | 28.7° |
| S9 | C8 | C22 | C5 | 121.8° | 121.4° |
| S9 | C8 | C22 | C19 | 114.0° | 119.3° |
| S9 | C8 | C22 | C21 | 153.2° | 95.6° |
| S9 | C8 | C5 | C19 | 119.8° | 121.4° |
| S9 | C8 | C5 | C4 | 69.0° | 73.8° |
| C8 | S9 | C10 | C15 | 92.0° | 92.2° |
| C8 | S9 | C10 | C11 | 85.6° | 87.4° |
| S9 | C8 | C5 | C6 | 109.9° | 106.5° |
| S9 | C8 | C19 | C20 | 161.4° | 119.3° |
| S9 | C8 | C19 | H191 | 42.4° | 0.1° |
| S9 | C8 | C19 | H192 | 79.6° | 121.4° |
| S9 | C8 | C22 | H221 | 87.7° | 145.6° |
| S9 | C8 | C22 | H222 | 34.1° | 23.0° |
| C10 | S9 | C8 | C22 | 171.8° | 67.1° |
| C10 | S9 | C8 | C5 | 47.2° | 54.4° |
| C10 | S9 | C8 | C19 | 77.7° | 175.7° |
| S9 | C10 | C15 | C11 | 177.5° | 179.7° |
| S9 | C10 | C15 | C14 | 176.6° | 179.7° |
| S9 | C10 | C11 | C12 | 176.5° | 180.0° |
| S9 | C10 | C11 | H11 | 3.5° | 0.0° |
| S9 | C10 | C15 | H15 | 3.4° | 0.1° |
| C8 | C22 | C21 | H221 | 119.1° | 118.7° |
| C8 | C22 | C21 | H222 | 119.1° | 118.7° |
| C22 | C8 | C5 | C19 | 116.2° | 117.2° |
| C8 | C22 | C21 | C20 | 20.1° | 38.0° |
| C22 | C8 | C5 | C4 | 55.1° | 164.7° |
| C22 | C8 | C5 | C6 | 126.1° | 15.0° |
| C22 | C8 | C19 | C20 | 44.0° | 0.0° |
| C22 | C8 | C19 | H191 | 75.0° | 119.3° |
| C22 | C8 | C19 | H192 | 163.0° | 119.3° |
| C8 | C22 | C21 | H212 | 99.4° | 80.3° |
| C8 | C22 | C21 | H211 | 139.6° | 156.3° |
| C8 | C22 | H221 | H222 | 122.6° | 122.6° |
| C21 | C22 | C8 | C5 | 85.0° | 142.9° |
| C21 | C22 | C8 | C19 | 39.2° | 23.6° |
| C22 | C21 | C20 | H212 | 119.5° | 118.3° |
| C22 | C21 | C20 | H211 | 119.5° | 118.5° |
| C22 | C21 | C20 | C19 | 7.2° | 38.0° |
| C22 | C21 | C20 | H202 | 112.2° | 156.6° |
| C22 | C21 | C20 | H201 | 126.5° | 80.8° |
| C22 | C21 | H212 | H211 | 121.4° | 123.5° |
| C21 | C22 | H221 | H222 | 122.5° | 122.6° |
| C27 | C26 | C25 | H26 | 180.0° | 179.9° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.1° | 0.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.1° |
| C27 | C26 | C25 | H25 | 179.9° | 180.0° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C26 | C25 | C24 | H25 | 180.0° | 180.0° |
| C26 | C25 | C24 | C29 | 0.1° | 0.0° |
| C26 | C25 | C24 | C23 | 179.6° | 179.7° |
| C25 | C26 | C27 | H27 | 180.0° | 179.9° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 0.0° | 0.1° |
| C28 | C27 | C26 | H26 | 180.0° | 179.9° |
| C27 | C28 | C29 | H29 | 180.0° | 179.7° |
| C8 | C5 | C4 | C6 | 178.9° | 179.7° |
| C8 | C5 | C4 | C3 | 178.3° | 180.0° |
| C5 | C8 | C19 | C20 | 78.4° | 119.3° |
| C8 | C5 | C6 | C1 | 178.3° | 179.7° |
| C8 | C5 | C4 | H4 | 1.7° | 0.3° |
| C8 | C5 | C6 | H6 | 1.7° | 0.3° |
| C5 | C8 | C19 | H191 | 162.5° | 121.4° |
| C5 | C8 | C19 | H192 | 40.6° | 0.0° |
| C5 | C8 | C22 | H221 | 34.1° | 24.2° |
| C5 | C8 | C22 | H222 | 155.9° | 98.4° |
| C8 | C19 | C20 | C21 | 31.6° | 23.6° |
| C19 | C8 | C5 | C4 | 171.3° | 47.5° |
| C19 | C8 | C5 | C6 | 9.9° | 132.1° |
| C8 | C19 | C20 | H191 | 119.0° | 119.3° |
| C8 | C19 | C20 | H192 | 119.0° | 119.3° |
| C8 | C19 | H191 | H192 | 122.9° | 121.5° |
| C8 | C19 | C20 | H202 | 87.7° | 142.3° |
| C8 | C19 | C20 | H201 | 151.0° | 95.2° |
| C19 | C8 | C22 | H221 | 158.3° | 95.1° |
| C19 | C8 | C22 | H222 | 79.9° | 142.3° |
| C21 | C20 | C19 | H202 | 119.4° | 118.7° |
| C21 | C20 | C19 | H201 | 119.3° | 118.8° |
| C21 | C20 | C19 | H191 | 87.4° | 95.7° |
| C21 | C20 | C19 | H192 | 150.7° | 142.9° |
| C21 | C20 | H202 | H201 | 121.9° | 122.6° |
| C20 | C21 | H212 | H211 | 121.4° | 123.2° |
| C20 | C21 | C22 | H221 | 139.2° | 80.7° |
| C20 | C21 | C22 | H222 | 99.1° | 156.6° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | O7 | 178.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C25 | C24 | C29 | C28 | 0.1° | 0.0° |
| C25 | C24 | C29 | C23 | 179.8° | 179.7° |
| C25 | C24 | C23 | O7 | 146.8° | 89.7° |
| C25 | C24 | C23 | H232 | 93.1° | 150.3° |
| C25 | C24 | C23 | H231 | 26.7° | 30.3° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| C25 | C24 | C29 | H29 | 179.9° | 179.7° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C15 | C10 | C11 | C12 | 1.0° | 0.3° |
| C10 | C15 | C14 | C13 | 0.1° | 0.6° |
| C15 | C10 | C11 | H11 | 179.0° | 179.7° |
| C10 | C15 | C14 | H14 | 179.9° | 179.7° |
| C11 | C10 | C15 | C14 | 0.9° | 0.6° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C15 | H15 | 179.1° | 179.8° |
| C15 | C14 | C13 | H14 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.8° | 0.2° |
| C15 | C14 | C13 | F18 | 178.2° | 179.7° |
| C5 | C6 | C1 | C2 | 0.0° | 0.5° |
| C5 | C6 | C1 | H6 | 180.0° | 179.4° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C3 | C2 | O7 | C1 | 179.1° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.2° |
| C3 | C2 | O7 | C23 | 9.7° | 0.0° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C20 | C19 | H191 | H192 | 122.8° | 121.4° |
| C19 | C20 | H202 | H201 | 121.9° | 122.6° |
| C19 | C20 | C21 | H212 | 126.7° | 80.4° |
| C19 | C20 | C21 | H211 | 112.3° | 156.4° |
| C28 | C29 | C24 | H29 | 180.0° | 179.7° |
| C28 | C29 | C24 | C23 | 179.7° | 179.7° |
| C29 | C28 | C27 | H27 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | F18 | 178.3° | 180.0° |
| C14 | C13 | C12 | F18 | 179.1° | 179.9° |
| C14 | C13 | C12 | H12 | 179.3° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.8° |
| C29 | C24 | C23 | O7 | 32.9° | 90.0° |
| C29 | C24 | C23 | H232 | 87.1° | 30.0° |
| C29 | C24 | C23 | H231 | 153.0° | 150.0° |
| C29 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C29 | C28 | H28 | 180.0° | 180.0° |
| C24 | C23 | O7 | C2 | 78.0° | 180.0° |
| C24 | C23 | O7 | H232 | 120.0° | 120.0° |
| C24 | C23 | O7 | H231 | 120.1° | 120.1° |
| C24 | C23 | H232 | H231 | 119.8° | 120.0° |
| C23 | C24 | C25 | H25 | 0.4° | 0.3° |
| C23 | C24 | C29 | H29 | 0.3° | 0.0° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| F18 | C13 | C12 | H12 | 1.7° | 0.0° |
| F18 | C13 | C14 | H14 | 1.8° | 0.1° |
| O7 | C2 | C1 | C6 | 178.7° | 179.8° |
| O7 | C2 | C1 | H1 | 1.3° | 0.0° |
| O7 | C2 | C3 | H3 | 1.3° | 0.1° |
| C2 | O7 | C23 | H232 | 162.0° | 60.0° |
| C2 | O7 | C23 | H231 | 42.1° | 60.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | O7 | C23 | 171.2° | 180.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| O7 | C23 | H232 | H231 | 119.8° | 120.0° |
| H1 | C1 | C6 | H6 | 0.0° | 0.3° |
| H3 | C3 | C4 | H4 | 0.2° | 0.2° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H191 | C19 | C20 | H202 | 153.2° | 23.0° |
| H191 | C19 | C20 | H201 | 32.0° | 145.5° |
| H192 | C19 | C20 | H202 | 31.3° | 98.4° |
| H192 | C19 | C20 | H201 | 90.0° | 24.1° |
| H202 | C20 | C21 | H212 | 7.4° | 38.3° |
| H202 | C20 | C21 | H211 | 128.3° | 84.9° |
| H201 | C20 | C21 | H212 | 113.9° | 160.8° |
| H201 | C20 | C21 | H211 | 7.0° | 37.7° |
| H212 | C21 | C22 | H221 | 19.7° | 161.0° |
| H212 | C21 | C22 | H222 | 141.4° | 38.3° |
| H211 | C21 | C22 | H221 | 101.3° | 37.6° |
| H211 | C21 | C22 | H222 | 20.5° | 85.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| H26 | C26 | C27 | H27 | 0.0° | 0.0° |
| H27 | C27 | C28 | H28 | 0.0° | 0.1° |
| H28 | C28 | C29 | H29 | 0.0° | 0.3° |
