Z00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.76Å | 1.75Å | |
| C1 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| S2 | O3 | doub | 1.42Å | 1.44Å | |
| S2 | O4 | doub | 1.42Å | 1.45Å | |
| S2 | N5 | sing | 1.66Å | 1.67Å | |
| N5 | C13 | sing | 1.39Å | 1.36Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | N27 | sing | 1.46Å | 1.40Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.71Å | Aromatic |
| C13 | N17 | doub | 1.30Å | 1.31Å | Aromatic |
| S14 | C15 | sing | 1.77Å | 1.73Å | Aromatic |
| C15 | N16 | doub | 1.29Å | 1.31Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.50Å | |
| N16 | N17 | sing | 1.26Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C28 | sing | 1.51Å | 1.45Å | |
| C23 | N24 | sing | 1.32Å | 1.35Å | Aromatic |
| C23 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C23 | N27 | sing | 1.39Å | 1.35Å | |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | CL | sing | 1.74Å | 1.74Å | |
| C28 | F29 | sing | 1.40Å | 1.36Å | |
| C28 | F30 | sing | 1.40Å | 1.36Å | |
| C28 | F31 | sing | 1.40Å | 1.35Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C1 | C10 | 121.9° | 120.0° |
| S2 | C1 | C11 | 116.8° | 120.0° |
| C1 | S2 | O3 | 109.1° | 106.4° |
| C1 | S2 | O4 | 104.3° | 106.4° |
| C1 | S2 | N5 | 96.8° | 107.2° |
| C10 | C1 | C11 | 121.3° | 120.0° |
| C1 | C10 | C9 | 119.0° | 120.0° |
| C1 | C10 | H10 | 120.5° | 120.0° |
| C1 | C11 | C12 | 119.6° | 120.0° |
| C1 | C11 | H11 | 120.1° | 120.0° |
| O3 | S2 | O4 | 127.1° | 123.2° |
| O3 | S2 | N5 | 104.9° | 106.4° |
| O4 | S2 | N5 | 110.5° | 106.4° |
| S2 | N5 | C13 | 132.1° | 120.0° |
| S2 | N5 | H5 | 102.5° | 120.0° |
| N5 | C13 | S14 | 131.9° | 126.2° |
| N5 | C13 | N17 | 113.7° | 126.2° |
| C13 | N5 | H5 | 102.5° | 120.0° |
| C7 | C6 | N27 | 123.2° | 109.4° |
| C6 | C7 | C8 | 94.4° | 109.5° |
| C7 | C6 | H61C | 105.1° | 109.4° |
| C7 | C6 | H62C | 101.9° | 109.5° |
| C6 | C7 | H71C | 114.8° | 109.5° |
| C6 | C7 | H72C | 117.7° | 109.5° |
| C6 | N27 | C23 | 130.0° | 120.0° |
| N27 | C6 | H61C | 105.1° | 109.5° |
| N27 | C6 | H62C | 101.9° | 109.5° |
| C6 | N27 | H27 | 103.1° | 120.0° |
| C7 | C8 | C9 | 122.9° | 120.0° |
| C7 | C8 | C12 | 117.2° | 120.0° |
| C8 | C7 | H71C | 114.8° | 109.4° |
| C8 | C7 | H72C | 117.8° | 109.4° |
| C9 | C8 | C12 | 119.3° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C12 | C11 | 120.9° | 120.0° |
| C8 | C12 | H12 | 119.5° | 120.0° |
| C9 | C10 | H10 | 120.5° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| S14 | C13 | N17 | 114.2° | 107.6° |
| C13 | S14 | C15 | 87.6° | 88.9° |
| C13 | N17 | N16 | 112.4° | 117.6° |
| S14 | C15 | N16 | 113.4° | 107.8° |
| S14 | C15 | C18 | 123.1° | 126.1° |
| N16 | C15 | C18 | 123.4° | 126.1° |
| C15 | N16 | N17 | 112.4° | 118.0° |
| C15 | C18 | C19 | 113.2° | 109.5° |
| C15 | C18 | C20 | 110.5° | 109.4° |
| C15 | C18 | H18 | 107.0° | 109.5° |
| C19 | C18 | C20 | 111.9° | 109.5° |
| C19 | C18 | H18 | 105.5° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.4° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C20 | C18 | H18 | 108.4° | 109.4° |
| C18 | C20 | H201 | 109.5° | 109.5° |
| C18 | C20 | H202 | 109.5° | 109.5° |
| C18 | C20 | H203 | 109.5° | 109.5° |
| C22 | C21 | N24 | 123.6° | 120.9° |
| C21 | C22 | C26 | 118.8° | 119.3° |
| C21 | C22 | C28 | 119.1° | 120.4° |
| C22 | C21 | H21 | 118.2° | 119.6° |
| C21 | N24 | C23 | 119.4° | 121.6° |
| N24 | C21 | H21 | 118.2° | 119.5° |
| C26 | C22 | C28 | 122.1° | 120.3° |
| C22 | C26 | C25 | 119.7° | 118.5° |
| C22 | C26 | H26 | 120.1° | 120.8° |
| C22 | C28 | F29 | 111.7° | 109.4° |
| C22 | C28 | F30 | 113.4° | 109.5° |
| C22 | C28 | F31 | 110.1° | 109.5° |
| N24 | C23 | C25 | 120.7° | 120.6° |
| N24 | C23 | N27 | 107.5° | 119.7° |
| C25 | C23 | N27 | 131.7° | 119.7° |
| C23 | C25 | C26 | 117.8° | 119.1° |
| C23 | C25 | CL | 128.6° | 120.5° |
| C23 | N27 | H27 | 103.1° | 120.0° |
| C26 | C25 | CL | 113.6° | 120.4° |
| C25 | C26 | H26 | 120.2° | 120.8° |
| F29 | C28 | F30 | 107.4° | 109.4° |
| F29 | C28 | F31 | 107.6° | 109.5° |
| F30 | C28 | F31 | 106.3° | 109.5° |
| H61C | C6 | H62C | 121.1° | 109.5° |
| H71C | C7 | H72C | 98.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.4° | 109.4° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C1 | C10 | C11 | 177.7° | 179.8° |
| C1 | S2 | O3 | O4 | 126.1° | 122.9° |
| C1 | S2 | O3 | N5 | 102.8° | 114.1° |
| C1 | S2 | O4 | N5 | 103.0° | 114.1° |
| C1 | S2 | N5 | C13 | 85.6° | 65.0° |
| S2 | C1 | C10 | C9 | 175.2° | 180.0° |
| S2 | C1 | C11 | C12 | 176.9° | 179.9° |
| S2 | C1 | C10 | H10 | 4.8° | 0.1° |
| S2 | C1 | C11 | H11 | 3.1° | 0.0° |
| C1 | S2 | N5 | H5 | 34.5° | 115.0° |
| C10 | C1 | S2 | O3 | 10.2° | 156.5° |
| C10 | C1 | S2 | O4 | 148.5° | 23.6° |
| C10 | C1 | S2 | N5 | 98.2° | 89.9° |
| C1 | C10 | C9 | C8 | 2.7° | 0.1° |
| C1 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C1 | C11 | C12 | 0.9° | 0.2° |
| C10 | C1 | C11 | H11 | 179.1° | 179.8° |
| C1 | C10 | C9 | H9 | 177.3° | 179.9° |
| C11 | C1 | S2 | O3 | 172.0° | 23.3° |
| C11 | C1 | S2 | O4 | 33.7° | 156.2° |
| C11 | C1 | S2 | N5 | 79.6° | 90.3° |
| C1 | C11 | C12 | C8 | 0.6° | 0.0° |
| C11 | C1 | C10 | C9 | 2.5° | 0.2° |
| C1 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C1 | C10 | H10 | 177.5° | 179.7° |
| C1 | C11 | C12 | H12 | 179.5° | 179.7° |
| O3 | S2 | O4 | N5 | 129.0° | 123.0° |
| O3 | S2 | N5 | C13 | 162.6° | 48.5° |
| O3 | S2 | N5 | H5 | 77.4° | 131.4° |
| O4 | S2 | N5 | C13 | 22.5° | 178.5° |
| O4 | S2 | N5 | H5 | 142.5° | 1.6° |
| S2 | N5 | C13 | H5 | 120.0° | 179.9° |
| S2 | N5 | C13 | S14 | 7.7° | 180.0° |
| S2 | N5 | C13 | N17 | 177.7° | 0.3° |
| N5 | C13 | S14 | N17 | 174.6° | 179.8° |
| N5 | C13 | S14 | C15 | 174.5° | 180.0° |
| N5 | C13 | N17 | N16 | 176.0° | 179.8° |
| C7 | C6 | N27 | H61C | 120.0° | 120.0° |
| C7 | C6 | N27 | H62C | 112.9° | 120.0° |
| C6 | C7 | C8 | H71C | 120.0° | 120.0° |
| C6 | C7 | C8 | H72C | 124.6° | 120.0° |
| C6 | C7 | C8 | C9 | 126.7° | 90.0° |
| C6 | C7 | C8 | C12 | 44.7° | 89.6° |
| C7 | C6 | N27 | C23 | 154.2° | 180.0° |
| C7 | C6 | H61C | H62C | 114.3° | 120.0° |
| C6 | C7 | H71C | H72C | 126.0° | 120.0° |
| C7 | C6 | N27 | H27 | 34.2° | 0.0° |
| N27 | C6 | C7 | C8 | 171.8° | 180.0° |
| C6 | N27 | C23 | N24 | 167.7° | 0.0° |
| C6 | N27 | C23 | C25 | 10.8° | 180.0° |
| C6 | N27 | C23 | H27 | 120.0° | 180.0° |
| N27 | C6 | H61C | H62C | 114.3° | 120.0° |
| N27 | C6 | C7 | H71C | 51.8° | 60.0° |
| N27 | C6 | C7 | H72C | 63.6° | 60.0° |
| C7 | C8 | C9 | C12 | 171.2° | 179.6° |
| C7 | C8 | C9 | C10 | 172.5° | 180.0° |
| C7 | C8 | C12 | C11 | 171.3° | 180.0° |
| C8 | C7 | C6 | H61C | 51.8° | 60.0° |
| C8 | C7 | C6 | H62C | 75.3° | 60.0° |
| C8 | C7 | H71C | H72C | 126.1° | 120.0° |
| C7 | C8 | C9 | H9 | 7.5° | 0.1° |
| C7 | C8 | C12 | H12 | 8.6° | 0.3° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | C12 | C11 | 0.4° | 0.3° |
| C8 | C9 | C10 | H10 | 177.3° | 180.0° |
| C9 | C8 | C7 | H71C | 6.7° | 30.0° |
| C9 | C8 | C7 | H72C | 108.7° | 150.0° |
| C9 | C8 | C12 | H12 | 179.6° | 180.0° |
| C12 | C8 | C9 | C10 | 1.3° | 0.4° |
| C8 | C12 | C11 | H12 | 180.0° | 179.7° |
| C8 | C12 | C11 | H11 | 179.4° | 179.9° |
| C12 | C8 | C7 | H71C | 164.7° | 150.4° |
| C12 | C8 | C7 | H72C | 79.9° | 30.3° |
| C12 | C8 | C9 | H9 | 178.7° | 179.7° |
| C13 | S14 | C15 | N16 | 0.5° | 0.0° |
| C13 | S14 | C15 | C18 | 177.8° | 180.0° |
| S14 | C13 | N17 | N16 | 0.5° | 0.4° |
| S14 | C13 | N5 | H5 | 112.3° | 0.1° |
| N17 | C13 | S14 | C15 | 0.0° | 0.2° |
| C13 | N17 | N16 | C15 | 0.9° | 0.5° |
| N17 | C13 | N5 | H5 | 62.3° | 179.8° |
| S14 | C15 | N16 | C18 | 178.4° | 180.0° |
| S14 | C15 | N16 | N17 | 0.9° | 0.3° |
| S14 | C15 | C18 | C19 | 22.8° | 120.0° |
| S14 | C15 | C18 | C20 | 149.2° | 120.0° |
| S14 | C15 | C18 | H18 | 92.9° | 0.1° |
| N16 | C15 | C18 | C19 | 159.0° | 60.0° |
| N16 | C15 | C18 | C20 | 32.6° | 60.0° |
| N16 | C15 | C18 | H18 | 85.3° | 180.0° |
| C18 | C15 | N16 | N17 | 177.5° | 179.7° |
| C15 | C18 | C19 | C20 | 125.7° | 120.0° |
| C15 | C18 | C19 | H18 | 116.7° | 120.1° |
| C15 | C18 | C20 | H18 | 117.0° | 120.0° |
| C15 | C18 | C19 | H191 | 16.5° | 60.0° |
| C15 | C18 | C19 | H192 | 103.6° | 60.0° |
| C15 | C18 | C19 | H193 | 136.4° | 179.9° |
| C15 | C18 | C20 | H201 | 129.0° | 60.0° |
| C15 | C18 | C20 | H202 | 9.0° | 180.0° |
| C15 | C18 | C20 | H203 | 111.1° | 60.0° |
| C19 | C18 | C20 | H18 | 115.9° | 120.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | C18 | C20 | H201 | 103.9° | 180.0° |
| C19 | C18 | C20 | H202 | 136.1° | 60.0° |
| C19 | C18 | C20 | H203 | 16.1° | 60.0° |
| C20 | C18 | C19 | H191 | 109.2° | 180.0° |
| C20 | C18 | C19 | H192 | 130.8° | 60.0° |
| C20 | C18 | C19 | H193 | 10.8° | 60.0° |
| C18 | C20 | H201 | H202 | 120.0° | 120.0° |
| C18 | C20 | H201 | H203 | 120.0° | 120.0° |
| C18 | C20 | H202 | H203 | 120.0° | 120.0° |
| C22 | C21 | N24 | H21 | 180.0° | 179.8° |
| C21 | C22 | C26 | C28 | 177.7° | 180.0° |
| C22 | C21 | N24 | C23 | 0.1° | 0.0° |
| C21 | C22 | C26 | C25 | 1.5° | 0.1° |
| C21 | C22 | C28 | F29 | 163.2° | 0.0° |
| C21 | C22 | C28 | F30 | 75.3° | 119.9° |
| C21 | C22 | C28 | F31 | 43.7° | 120.0° |
| C21 | C22 | C26 | H26 | 178.5° | 180.0° |
| N24 | C21 | C22 | C26 | 1.5° | 0.1° |
| N24 | C21 | C22 | C28 | 179.2° | 179.9° |
| C21 | N24 | C23 | C25 | 1.3° | 0.0° |
| C21 | N24 | C23 | N27 | 177.5° | 180.0° |
| C22 | C26 | C25 | C23 | 0.2° | 0.0° |
| C22 | C26 | C25 | H26 | 180.0° | 179.9° |
| C22 | C26 | C25 | CL | 179.3° | 180.0° |
| C26 | C22 | C28 | F29 | 14.4° | 180.0° |
| C26 | C22 | C28 | F30 | 107.1° | 60.0° |
| C26 | C22 | C28 | F31 | 133.9° | 60.0° |
| C26 | C22 | C21 | H21 | 178.5° | 179.8° |
| C28 | C22 | C26 | C25 | 179.1° | 179.9° |
| C22 | C28 | F29 | F30 | 125.0° | 119.9° |
| C22 | C28 | F29 | F31 | 120.9° | 120.0° |
| C22 | C28 | F30 | F31 | 121.1° | 120.0° |
| C28 | C22 | C21 | H21 | 0.8° | 0.2° |
| C28 | C22 | C26 | H26 | 0.9° | 0.0° |
| N24 | C23 | C25 | N27 | 178.4° | 180.0° |
| N24 | C23 | C25 | C26 | 1.2° | 0.0° |
| N24 | C23 | C25 | CL | 177.7° | 180.0° |
| N24 | C23 | N27 | H27 | 72.3° | 180.0° |
| C23 | N24 | C21 | H21 | 179.9° | 179.8° |
| C23 | C25 | C26 | CL | 179.1° | 180.0° |
| C25 | C23 | N27 | H27 | 109.1° | 0.1° |
| C23 | C25 | C26 | H26 | 179.8° | 179.9° |
| N27 | C23 | C25 | C26 | 177.2° | 180.0° |
| N27 | C23 | C25 | CL | 3.9° | 0.0° |
| C23 | N27 | C6 | H61C | 85.8° | 60.0° |
| C23 | N27 | C6 | H62C | 41.3° | 60.0° |
| CL | C25 | C26 | H26 | 0.7° | 0.1° |
| F29 | C28 | F30 | F31 | 115.0° | 120.0° |
| H10 | C10 | C9 | H9 | 2.7° | 0.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.2° |
| H61C | C6 | C7 | H71C | 68.2° | 60.0° |
| H61C | C6 | C7 | H72C | 176.5° | 180.0° |
| H61C | C6 | N27 | H27 | 154.2° | 119.9° |
| H62C | C6 | C7 | H71C | 164.7° | 179.9° |
| H62C | C6 | C7 | H72C | 49.4° | 60.0° |
| H62C | C6 | N27 | H27 | 78.7° | 120.0° |
| H18 | C18 | C19 | H191 | 133.2° | 60.1° |
| H18 | C18 | C19 | H192 | 13.1° | 180.0° |
| H18 | C18 | C19 | H193 | 106.9° | 60.0° |
| H18 | C18 | C20 | H201 | 12.0° | 60.0° |
| H18 | C18 | C20 | H202 | 108.0° | 60.0° |
| H18 | C18 | C20 | H203 | 131.9° | 180.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.1° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
