ZST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.47Å | 1.45Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | N2 | doub | 1.30Å | 1.29Å | Aromatic |
| C4 | C17 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N1 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.46Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | N3 | doub | 1.30Å | 1.29Å | Aromatic |
| C10 | S1 | sing | 1.74Å | 1.75Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.37Å | 1.41Å | Aromatic |
| C11 | S1 | sing | 1.77Å | 1.71Å | Aromatic |
| C12 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.35Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | O2 | doub | 1.21Å | 1.25Å | |
| C18 | O3 | sing | 1.34Å | 1.25Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C19 | F1 | sing | 1.40Å | 1.32Å | |
| C19 | F2 | sing | 1.40Å | 1.33Å | |
| C19 | F3 | sing | 1.40Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 124.9° | 120.7° |
| O1 | C1 | N1 | 120.0° | 120.6° |
| C2 | C1 | N1 | 115.0° | 118.7° |
| C1 | C2 | C3 | 119.8° | 118.3° |
| C1 | C2 | C5 | 120.4° | 122.0° |
| C1 | N1 | N2 | 126.7° | 121.7° |
| C1 | N1 | C9 | 119.3° | 119.2° |
| C3 | C2 | C5 | 119.9° | 119.8° |
| C2 | C3 | C4 | 117.6° | 118.6° |
| C2 | C3 | C8 | 119.4° | 119.6° |
| C2 | C5 | C6 | 119.7° | 119.4° |
| C2 | C5 | H5 | 120.7° | 120.3° |
| C4 | C3 | C8 | 122.9° | 121.9° |
| C3 | C4 | N2 | 123.5° | 120.1° |
| C3 | C4 | C17 | 121.1° | 120.0° |
| C3 | C8 | C7 | 119.9° | 119.7° |
| C3 | C8 | H8 | 121.0° | 120.1° |
| N2 | C4 | C17 | 115.4° | 120.0° |
| C4 | N2 | N1 | 117.2° | 122.7° |
| C4 | C17 | C18 | 112.9° | 109.5° |
| C4 | C17 | H171 | 110.9° | 109.5° |
| C4 | C17 | H172 | 110.9° | 109.5° |
| C6 | C5 | H5 | 119.5° | 120.3° |
| C5 | C6 | C7 | 120.5° | 120.7° |
| C5 | C6 | H6 | 119.5° | 119.7° |
| C7 | C6 | H6 | 120.0° | 119.6° |
| C6 | C7 | C8 | 120.6° | 120.9° |
| C6 | C7 | H7 | 120.1° | 119.6° |
| C8 | C7 | H7 | 119.3° | 119.5° |
| C7 | C8 | H8 | 119.1° | 120.2° |
| N2 | N1 | C9 | 113.3° | 119.1° |
| N1 | C9 | C10 | 108.5° | 109.5° |
| N1 | C9 | H91 | 112.6° | 109.5° |
| N1 | C9 | H92 | 112.6° | 109.5° |
| C10 | C9 | H91 | 112.6° | 109.4° |
| C10 | C9 | H92 | 112.5° | 109.5° |
| C9 | C10 | N3 | 124.5° | 128.4° |
| C9 | C10 | S1 | 120.9° | 128.3° |
| H91 | C9 | H92 | 97.9° | 109.4° |
| N3 | C10 | S1 | 114.6° | 103.3° |
| C10 | N3 | C12 | 111.4° | 122.5° |
| C10 | S1 | C11 | 90.4° | 97.6° |
| C12 | C11 | C13 | 120.7° | 122.4° |
| C12 | C11 | S1 | 109.5° | 102.1° |
| C11 | C12 | C16 | 120.1° | 116.4° |
| C11 | C12 | N3 | 114.1° | 114.5° |
| C13 | C11 | S1 | 129.8° | 135.5° |
| C11 | C13 | C14 | 118.5° | 119.4° |
| C11 | C13 | H13 | 122.1° | 120.3° |
| C16 | C12 | N3 | 125.8° | 129.2° |
| C12 | C16 | C15 | 118.4° | 120.8° |
| C12 | C16 | H16 | 121.6° | 119.6° |
| C14 | C13 | H13 | 119.4° | 120.3° |
| C13 | C14 | C15 | 120.9° | 119.4° |
| C13 | C14 | H14 | 118.4° | 120.2° |
| C15 | C14 | H14 | 120.7° | 120.3° |
| C14 | C15 | C16 | 121.4° | 121.6° |
| C14 | C15 | C19 | 117.6° | 119.1° |
| C16 | C15 | C19 | 120.8° | 119.2° |
| C15 | C16 | H16 | 120.1° | 119.6° |
| C15 | C19 | F1 | 112.9° | 109.5° |
| C15 | C19 | F2 | 111.8° | 109.4° |
| C15 | C19 | F3 | 114.2° | 109.5° |
| C18 | C17 | H171 | 111.0° | 109.4° |
| C18 | C17 | H172 | 111.0° | 109.5° |
| C17 | C18 | O2 | 118.4° | 120.0° |
| C17 | C18 | O3 | 120.7° | 120.0° |
| H171 | C17 | H172 | 99.4° | 109.5° |
| O2 | C18 | O3 | 120.8° | 120.0° |
| C18 | O3 | HO3 | 120.7° | 120.0° |
| F1 | C19 | F2 | 107.1° | 109.5° |
| F1 | C19 | F3 | 105.1° | 109.5° |
| F2 | C19 | F3 | 105.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 176.9° | 179.9° |
| O1 | C1 | C2 | C3 | 174.6° | 179.7° |
| O1 | C1 | C2 | C5 | 6.6° | 0.1° |
| O1 | C1 | N1 | N2 | 173.4° | 180.0° |
| O1 | C1 | N1 | C9 | 17.1° | 0.1° |
| C1 | C2 | C3 | C5 | 178.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C1 | C2 | C3 | C8 | 178.3° | 179.6° |
| C1 | C2 | C5 | C6 | 177.4° | 179.9° |
| C1 | C2 | C5 | H5 | 2.6° | 0.0° |
| C2 | C1 | N1 | N2 | 3.7° | 0.0° |
| C2 | C1 | N1 | C9 | 165.8° | 180.0° |
| N1 | C1 | C2 | C3 | 2.3° | 0.2° |
| N1 | C1 | C2 | C5 | 176.5° | 180.0° |
| C1 | N1 | N2 | C4 | 1.7° | 0.0° |
| C1 | N1 | N2 | C9 | 170.1° | 180.0° |
| C1 | N1 | C9 | C10 | 82.0° | 90.0° |
| C1 | N1 | C9 | H91 | 152.7° | 30.0° |
| C1 | N1 | C9 | H92 | 43.2° | 150.0° |
| C2 | C3 | C4 | C8 | 178.9° | 179.1° |
| C2 | C3 | C4 | N2 | 2.8° | 0.5° |
| C2 | C3 | C4 | C17 | 176.1° | 179.8° |
| C3 | C2 | C5 | C6 | 1.5° | 0.3° |
| C3 | C2 | C5 | H5 | 178.6° | 179.8° |
| C2 | C3 | C8 | C7 | 0.3° | 0.6° |
| C2 | C3 | C8 | H8 | 179.7° | 179.7° |
| C5 | C2 | C3 | C4 | 179.5° | 179.8° |
| C5 | C2 | C3 | C8 | 0.5° | 0.6° |
| C2 | C5 | C6 | H5 | 180.0° | 179.9° |
| C2 | C5 | C6 | C7 | 1.6° | 0.0° |
| C2 | C5 | C6 | H6 | 178.4° | 180.0° |
| C3 | C4 | N2 | C17 | 178.9° | 179.7° |
| C4 | C3 | C8 | C7 | 178.5° | 179.7° |
| C4 | C3 | C8 | H8 | 1.4° | 0.6° |
| C3 | C4 | N2 | N1 | 1.8° | 0.3° |
| C3 | C4 | C17 | C18 | 85.9° | 179.7° |
| C3 | C4 | C17 | H171 | 39.3° | 59.8° |
| C3 | C4 | C17 | H172 | 148.8° | 60.3° |
| C8 | C3 | C4 | N2 | 176.1° | 179.6° |
| C8 | C3 | C4 | C17 | 5.1° | 0.6° |
| C3 | C8 | C7 | C6 | 0.2° | 0.3° |
| C3 | C8 | C7 | H8 | 180.0° | 179.7° |
| C3 | C8 | C7 | H7 | 179.8° | 179.7° |
| C4 | N2 | N1 | C9 | 168.4° | 180.0° |
| N2 | C4 | C17 | C18 | 95.1° | 0.0° |
| N2 | C4 | C17 | H171 | 139.6° | 119.9° |
| N2 | C4 | C17 | H172 | 30.1° | 120.0° |
| C17 | C4 | N2 | N1 | 177.2° | 180.0° |
| C4 | C17 | C18 | H171 | 125.2° | 120.0° |
| C4 | C17 | C18 | H172 | 125.2° | 120.0° |
| C4 | C17 | H171 | H172 | 116.8° | 120.0° |
| C4 | C17 | C18 | O2 | 6.6° | 0.0° |
| C4 | C17 | C18 | O3 | 173.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C5 | C6 | C7 | H7 | 179.3° | 180.0° |
| H5 | C5 | C6 | C7 | 178.5° | 179.9° |
| H5 | C5 | C6 | H6 | 1.5° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| H6 | C6 | C7 | C8 | 179.3° | 180.0° |
| H6 | C6 | C7 | H7 | 0.7° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| N2 | N1 | C9 | C10 | 88.9° | 90.0° |
| N2 | N1 | C9 | H91 | 36.4° | 150.0° |
| N2 | N1 | C9 | H92 | 145.9° | 30.0° |
| N1 | C9 | C10 | H91 | 125.3° | 120.0° |
| N1 | C9 | C10 | H92 | 125.3° | 120.1° |
| N1 | C9 | H91 | H92 | 118.5° | 120.0° |
| N1 | C9 | C10 | N3 | 171.1° | 89.7° |
| N1 | C9 | C10 | S1 | 8.8° | 90.0° |
| C10 | C9 | H91 | H92 | 118.5° | 120.0° |
| C9 | C10 | N3 | S1 | 179.8° | 179.7° |
| C9 | C10 | S1 | C11 | 179.1° | 180.0° |
| C9 | C10 | N3 | C12 | 179.5° | 179.7° |
| H91 | C9 | C10 | N3 | 45.8° | 30.4° |
| H91 | C9 | C10 | S1 | 134.0° | 150.0° |
| H92 | C9 | C10 | N3 | 63.7° | 150.2° |
| H92 | C9 | C10 | S1 | 116.5° | 30.1° |
| C10 | N3 | C12 | C11 | 0.2° | 0.6° |
| N3 | C10 | S1 | C11 | 1.0° | 0.3° |
| C10 | N3 | C12 | C16 | 179.3° | 179.7° |
| C10 | S1 | C11 | C12 | 1.1° | 0.0° |
| C10 | S1 | C11 | C13 | 179.9° | 180.0° |
| S1 | C10 | N3 | C12 | 0.6° | 0.5° |
| C12 | C11 | C13 | S1 | 178.7° | 180.0° |
| C11 | C12 | C16 | N3 | 179.5° | 179.7° |
| C12 | C11 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C13 | H13 | 179.5° | 180.0° |
| C11 | C12 | C16 | C15 | 0.4° | 0.1° |
| C11 | C12 | C16 | H16 | 179.6° | 180.0° |
| C13 | C11 | C12 | C16 | 0.4° | 0.0° |
| C13 | C11 | C12 | N3 | 180.0° | 179.7° |
| C11 | C13 | C14 | H13 | 179.9° | 180.0° |
| C11 | C13 | C14 | C15 | 0.3° | 0.0° |
| C11 | C13 | C14 | H14 | 179.6° | 180.0° |
| S1 | C11 | C12 | C16 | 178.6° | 180.0° |
| S1 | C11 | C12 | N3 | 1.0° | 0.3° |
| S1 | C11 | C13 | C14 | 178.3° | 180.0° |
| S1 | C11 | C13 | H13 | 1.7° | 0.0° |
| C12 | C16 | C15 | C14 | 1.1° | 0.1° |
| C12 | C16 | C15 | H16 | 180.0° | 180.0° |
| C12 | C16 | C15 | C19 | 174.6° | 180.0° |
| N3 | C12 | C16 | C15 | 179.2° | 179.6° |
| N3 | C12 | C16 | H16 | 0.9° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.1° |
| C13 | C14 | C15 | C19 | 174.7° | 180.0° |
| H13 | C13 | C14 | C15 | 179.7° | 180.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| C14 | C15 | C16 | C19 | 175.7° | 179.9° |
| C14 | C15 | C16 | H16 | 178.8° | 179.9° |
| C14 | C15 | C19 | F1 | 61.7° | 0.1° |
| C14 | C15 | C19 | F2 | 59.2° | 120.0° |
| C14 | C15 | C19 | F3 | 178.3° | 120.0° |
| H14 | C14 | C15 | C16 | 178.8° | 180.0° |
| H14 | C14 | C15 | C19 | 5.3° | 0.1° |
| C16 | C15 | C19 | F1 | 114.2° | 180.0° |
| C16 | C15 | C19 | F2 | 125.0° | 60.0° |
| C16 | C15 | C19 | F3 | 5.8° | 59.9° |
| C19 | C15 | C16 | H16 | 5.4° | 0.0° |
| C15 | C19 | F1 | F2 | 123.5° | 119.9° |
| C15 | C19 | F1 | F3 | 125.0° | 120.1° |
| C15 | C19 | F2 | F3 | 124.4° | 120.0° |
| C18 | C17 | H171 | H172 | 116.9° | 120.0° |
| C17 | C18 | O2 | O3 | 179.5° | 179.9° |
| C17 | C18 | O3 | HO3 | 180.0° | 180.0° |
| H171 | C17 | C18 | O2 | 131.9° | 120.0° |
| H171 | C17 | C18 | O3 | 48.6° | 60.0° |
| H172 | C17 | C18 | O2 | 118.6° | 120.0° |
| H172 | C17 | C18 | O3 | 60.9° | 59.9° |
| O2 | C18 | O3 | HO3 | 0.4° | 0.0° |
| F1 | C19 | F2 | F3 | 111.5° | 120.0° |
