Z27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.84Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.70Å | Aromatic |
| C2 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| C2 | S11 | sing | 1.76Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.45Å | Aromatic |
| C5 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.37Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | CL10 | sing | 1.74Å | 1.78Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| S11 | C17 | sing | 1.76Å | 1.44Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | N22 | sing | 1.40Å | 1.46Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.77Å | |
| C15 | C17 | sing | 1.39Å | 1.45Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| S19 | O20 | doub | 1.42Å | 1.58Å | |
| S19 | O21 | doub | 1.42Å | 1.59Å | |
| S19 | N22 | sing | 1.66Å | 1.75Å | |
| S19 | C24 | sing | 1.76Å | 1.76Å | |
| C24 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C33 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.55Å | |
| C27 | C32 | sing | 1.38Å | 1.44Å | Aromatic |
| C28 | F29 | sing | 1.40Å | 1.36Å | |
| C28 | F30 | sing | 1.40Å | 1.37Å | |
| C28 | F31 | sing | 1.40Å | 1.36Å | |
| C32 | C33 | doub | 1.38Å | 1.42Å | Aromatic |
| C33 | CL34 | sing | 1.74Å | 1.77Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 89.3° | 90.5° |
| S1 | C2 | N3 | 113.8° | 110.3° |
| S1 | C2 | S11 | 124.5° | 124.8° |
| S1 | C5 | C4 | 111.4° | 108.4° |
| S1 | C5 | C9 | 126.1° | 131.1° |
| N3 | C2 | S11 | 121.7° | 124.8° |
| C2 | N3 | C4 | 111.5° | 117.9° |
| C2 | S11 | C17 | 117.3° | 100.0° |
| N3 | C4 | C5 | 114.0° | 112.9° |
| N3 | C4 | C6 | 128.3° | 128.7° |
| C5 | C4 | C6 | 117.7° | 118.4° |
| C4 | C5 | C9 | 122.5° | 120.4° |
| C4 | C6 | C7 | 119.2° | 120.4° |
| C4 | C6 | H6 | 120.4° | 119.8° |
| C5 | C9 | C8 | 118.5° | 120.2° |
| C5 | C9 | H9 | 120.7° | 119.9° |
| C6 | C7 | C8 | 121.0° | 120.6° |
| C6 | C7 | CL10 | 120.4° | 119.7° |
| C7 | C6 | H6 | 120.4° | 119.8° |
| C8 | C7 | CL10 | 118.6° | 119.7° |
| C7 | C8 | C9 | 121.1° | 119.9° |
| C7 | C8 | H8 | 119.5° | 120.1° |
| C9 | C8 | H8 | 119.5° | 120.0° |
| C8 | C9 | H9 | 120.7° | 119.9° |
| S11 | C17 | C15 | 121.7° | 120.0° |
| S11 | C17 | C18 | 120.3° | 120.0° |
| C13 | C12 | C18 | 120.3° | 120.0° |
| C12 | C13 | C14 | 119.0° | 120.0° |
| C12 | C13 | N22 | 122.0° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C18 | C17 | 120.8° | 120.0° |
| C18 | C12 | H12 | 119.8° | 120.0° |
| C12 | C18 | H18 | 119.6° | 120.0° |
| C14 | C13 | N22 | 119.0° | 120.0° |
| C13 | C14 | C15 | 121.6° | 120.0° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C13 | N22 | S19 | 126.4° | 120.0° |
| C13 | N22 | HN22 | 104.2° | 120.0° |
| C14 | C15 | CL16 | 117.5° | 120.0° |
| C14 | C15 | C17 | 120.4° | 120.0° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| CL16 | C15 | C17 | 122.1° | 120.0° |
| C15 | C17 | C18 | 117.9° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| O20 | S19 | O21 | 105.6° | 123.1° |
| O20 | S19 | N22 | 108.0° | 106.4° |
| O20 | S19 | C24 | 108.0° | 106.4° |
| O21 | S19 | N22 | 109.6° | 106.4° |
| O21 | S19 | C24 | 108.0° | 106.4° |
| N22 | S19 | C24 | 117.1° | 107.2° |
| S19 | N22 | HN22 | 104.2° | 120.0° |
| S19 | C24 | C25 | 118.0° | 120.0° |
| S19 | C24 | C33 | 121.1° | 120.0° |
| C25 | C24 | C33 | 120.9° | 120.0° |
| C24 | C25 | C26 | 119.7° | 120.0° |
| C24 | C25 | H25 | 120.1° | 120.0° |
| C24 | C33 | C32 | 118.8° | 120.0° |
| C24 | C33 | CL34 | 122.3° | 120.0° |
| C25 | C26 | C27 | 121.2° | 120.0° |
| C26 | C25 | H25 | 120.2° | 120.0° |
| C25 | C26 | H26 | 119.4° | 120.0° |
| C26 | C27 | C28 | 118.5° | 120.0° |
| C26 | C27 | C32 | 118.7° | 120.0° |
| C27 | C26 | H26 | 119.4° | 120.0° |
| C28 | C27 | C32 | 122.8° | 120.0° |
| C27 | C28 | F29 | 109.5° | 109.5° |
| C27 | C28 | F30 | 110.3° | 109.5° |
| C27 | C28 | F31 | 112.8° | 109.4° |
| C27 | C32 | C33 | 120.7° | 120.0° |
| C27 | C32 | H32 | 119.6° | 120.0° |
| F29 | C28 | F30 | 109.0° | 109.5° |
| F29 | C28 | F31 | 107.3° | 109.5° |
| F30 | C28 | F31 | 107.8° | 109.5° |
| C32 | C33 | CL34 | 118.9° | 120.0° |
| C33 | C32 | H32 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | S11 | 179.7° | 180.0° |
| S1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C2 | S1 | C5 | C4 | 0.7° | 0.0° |
| C2 | S1 | C5 | C9 | 179.5° | 180.0° |
| S1 | C2 | S11 | C17 | 9.7° | 174.8° |
| C5 | S1 | C2 | N3 | 0.2° | 0.0° |
| C5 | S1 | C2 | S11 | 179.6° | 180.0° |
| S1 | C5 | C4 | N3 | 1.2° | 0.0° |
| S1 | C5 | C4 | C9 | 178.8° | 180.0° |
| S1 | C5 | C4 | C6 | 179.9° | 180.0° |
| S1 | C5 | C9 | C8 | 179.8° | 179.9° |
| S1 | C5 | C9 | H9 | 0.2° | 0.0° |
| C2 | N3 | C4 | C5 | 1.0° | 0.0° |
| C2 | N3 | C4 | C6 | 179.7° | 180.0° |
| N3 | C2 | S11 | C17 | 170.6° | 5.1° |
| S11 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | S11 | C17 | C15 | 75.0° | 75.1° |
| C2 | S11 | C17 | C18 | 104.3° | 104.9° |
| N3 | C4 | C5 | C6 | 178.8° | 180.0° |
| N3 | C4 | C5 | C9 | 180.0° | 180.0° |
| N3 | C4 | C6 | C7 | 179.8° | 180.0° |
| N3 | C4 | C6 | H6 | 0.2° | 0.1° |
| C5 | C4 | C6 | C7 | 1.2° | 0.0° |
| C4 | C5 | C9 | C8 | 1.2° | 0.1° |
| C5 | C4 | C6 | H6 | 178.8° | 180.0° |
| C4 | C5 | C9 | H9 | 178.8° | 180.0° |
| C6 | C4 | C5 | C9 | 1.3° | 0.0° |
| C4 | C6 | C7 | H6 | 180.0° | 180.0° |
| C4 | C6 | C7 | C8 | 1.1° | 0.0° |
| C4 | C6 | C7 | CL10 | 179.5° | 180.0° |
| C5 | C9 | C8 | C7 | 1.0° | 0.1° |
| C5 | C9 | C8 | H9 | 180.0° | 179.9° |
| C5 | C9 | C8 | H8 | 179.0° | 180.0° |
| C6 | C7 | C8 | CL10 | 179.4° | 179.9° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C6 | C7 | C8 | H8 | 179.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 178.9° | 180.0° |
| C7 | C8 | C9 | H9 | 179.0° | 180.0° |
| CL10 | C7 | C8 | C9 | 179.6° | 180.0° |
| CL10 | C7 | C6 | H6 | 0.5° | 0.1° |
| CL10 | C7 | C8 | H8 | 0.4° | 0.0° |
| S11 | C17 | C18 | C12 | 179.6° | 180.0° |
| S11 | C17 | C15 | C14 | 179.5° | 180.0° |
| S11 | C17 | C15 | CL16 | 0.6° | 0.0° |
| S11 | C17 | C15 | C18 | 179.4° | 180.0° |
| S11 | C17 | C18 | H18 | 0.4° | 0.0° |
| C13 | C12 | C18 | H12 | 180.0° | 179.7° |
| C12 | C13 | C14 | N22 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C18 | C17 | 0.4° | 0.1° |
| C12 | C13 | N22 | S19 | 156.3° | 134.3° |
| C12 | C13 | C14 | H14 | 179.5° | 179.9° |
| C13 | C12 | C18 | H18 | 179.6° | 180.0° |
| C12 | C13 | N22 | HN22 | 36.3° | 45.7° |
| C18 | C12 | C13 | C14 | 0.5° | 0.1° |
| C18 | C12 | C13 | N22 | 179.7° | 180.0° |
| C12 | C18 | C17 | C15 | 0.2° | 0.1° |
| C12 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | CL16 | 179.8° | 180.0° |
| C13 | C14 | C15 | C17 | 0.3° | 0.0° |
| C14 | C13 | N22 | S19 | 23.9° | 45.8° |
| C14 | C13 | C12 | H12 | 179.4° | 179.7° |
| C14 | C13 | N22 | HN22 | 143.9° | 134.3° |
| N22 | C13 | C14 | C15 | 179.7° | 180.0° |
| C13 | N22 | S19 | O20 | 178.0° | 48.8° |
| C13 | N22 | S19 | O21 | 67.4° | 178.3° |
| C13 | N22 | S19 | HN22 | 120.0° | 180.0° |
| C13 | N22 | S19 | C24 | 55.9° | 64.7° |
| N22 | C13 | C12 | H12 | 0.4° | 0.3° |
| N22 | C13 | C14 | H14 | 0.3° | 0.1° |
| C14 | C15 | CL16 | C17 | 179.9° | 180.0° |
| C14 | C15 | C17 | C18 | 0.1° | 0.0° |
| CL16 | C15 | C17 | C18 | 180.0° | 180.0° |
| CL16 | C15 | C14 | H14 | 0.2° | 0.1° |
| C17 | C15 | C14 | H14 | 179.7° | 179.9° |
| C15 | C17 | C18 | H18 | 179.8° | 180.0° |
| C17 | C18 | C12 | H12 | 179.6° | 179.7° |
| O20 | S19 | O21 | N22 | 116.1° | 122.9° |
| O20 | S19 | O21 | C24 | 115.3° | 123.0° |
| O20 | S19 | N22 | C24 | 122.1° | 113.5° |
| O20 | S19 | C24 | C25 | 123.0° | 2.2° |
| O20 | S19 | C24 | C33 | 56.8° | 178.1° |
| O20 | S19 | N22 | HN22 | 58.0° | 131.2° |
| O21 | S19 | N22 | C24 | 123.4° | 113.6° |
| O21 | S19 | C24 | C25 | 9.3° | 130.8° |
| O21 | S19 | C24 | C33 | 170.5° | 49.0° |
| O21 | S19 | N22 | HN22 | 172.5° | 1.7° |
| N22 | S19 | C24 | C25 | 114.9° | 115.7° |
| N22 | S19 | C24 | C33 | 65.3° | 64.6° |
| S19 | C24 | C25 | C33 | 179.8° | 179.8° |
| S19 | C24 | C25 | C26 | 179.7° | 180.0° |
| S19 | C24 | C33 | C32 | 179.7° | 179.8° |
| S19 | C24 | C33 | CL34 | 0.4° | 0.0° |
| C24 | S19 | N22 | HN22 | 64.1° | 115.3° |
| S19 | C24 | C25 | H25 | 0.3° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.0° |
| C25 | C24 | C33 | C32 | 0.5° | 0.5° |
| C25 | C24 | C33 | CL34 | 179.9° | 179.7° |
| C24 | C25 | C26 | H26 | 179.6° | 179.9° |
| C33 | C24 | C25 | C26 | 0.5° | 0.2° |
| C24 | C33 | C32 | C27 | 0.4° | 0.5° |
| C24 | C33 | C32 | CL34 | 179.3° | 179.8° |
| C33 | C24 | C25 | H25 | 179.5° | 179.7° |
| C24 | C33 | C32 | H32 | 179.6° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 179.9° | 180.0° |
| C25 | C26 | C27 | C32 | 0.2° | 0.0° |
| C26 | C27 | C28 | C32 | 179.6° | 180.0° |
| C26 | C27 | C28 | F29 | 87.4° | 90.0° |
| C26 | C27 | C28 | F30 | 32.6° | 150.0° |
| C26 | C27 | C28 | F31 | 153.2° | 30.0° |
| C26 | C27 | C32 | C33 | 0.2° | 0.2° |
| C27 | C26 | C25 | H25 | 179.6° | 180.0° |
| C26 | C27 | C32 | H32 | 179.8° | 180.0° |
| C27 | C28 | F29 | F30 | 120.8° | 120.0° |
| C27 | C28 | F29 | F31 | 122.8° | 120.0° |
| C27 | C28 | F30 | F31 | 123.6° | 120.0° |
| C28 | C27 | C32 | C33 | 179.9° | 179.8° |
| C28 | C27 | C26 | H26 | 0.1° | 0.1° |
| C28 | C27 | C32 | H32 | 0.1° | 0.1° |
| C32 | C27 | C28 | F29 | 93.0° | 90.0° |
| C32 | C27 | C28 | F30 | 147.0° | 30.0° |
| C32 | C27 | C28 | F31 | 26.5° | 150.0° |
| C27 | C32 | C33 | H32 | 180.0° | 179.8° |
| C27 | C32 | C33 | CL34 | 179.7° | 179.7° |
| C32 | C27 | C26 | H26 | 179.7° | 179.9° |
| F29 | C28 | F30 | F31 | 116.2° | 120.0° |
| CL34 | C33 | C32 | H32 | 0.3° | 0.1° |
| H8 | C8 | C9 | H9 | 1.0° | 0.0° |
| H12 | C12 | C18 | H18 | 0.4° | 0.3° |
| H25 | C25 | C26 | H26 | 0.4° | 0.0° |
