ZOG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C8 | sing | 1.35Å | 1.35Å | |
| F | C9 | sing | 1.35Å | 1.35Å | |
| C8 | C9 | doub | 1.39Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | O4 | doub | 1.42Å | 1.43Å | |
| S | C11 | sing | 1.76Å | 1.76Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.47Å | 1.49Å | |
| O1 | C20 | doub | 1.21Å | 1.23Å | |
| C17 | O2 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C20 | O | sing | 1.34Å | 1.29Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| O | H16 | sing | 0.97Å | 0.95Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C8 | C9 | 119.2° | 120.1° |
| F1 | C8 | C7 | 120.0° | 120.0° |
| F | C9 | C8 | 118.8° | 120.0° |
| F | C9 | C10 | 120.0° | 120.1° |
| C9 | C8 | C7 | 120.8° | 119.9° |
| C8 | C9 | C10 | 121.2° | 119.9° |
| C8 | C7 | C6 | 118.8° | 120.0° |
| C8 | C7 | H1 | 120.6° | 120.0° |
| C9 | C10 | C5 | 119.4° | 120.0° |
| C9 | C10 | H21 | 120.3° | 120.0° |
| C7 | C6 | C5 | 121.2° | 120.1° |
| C6 | C7 | H1 | 120.6° | 120.0° |
| C7 | C6 | H4 | 119.4° | 120.0° |
| C10 | C5 | C6 | 118.7° | 120.0° |
| C10 | C5 | C4 | 120.7° | 120.0° |
| C5 | C10 | H21 | 120.3° | 120.0° |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C5 | C6 | H4 | 119.4° | 120.0° |
| C5 | C4 | C | 113.2° | 109.4° |
| C5 | C4 | C3 | 112.9° | 109.4° |
| C5 | C4 | H5 | 107.3° | 109.5° |
| C | C4 | C3 | 108.8° | 109.6° |
| C4 | C | C1 | 110.7° | 109.3° |
| C | C4 | H5 | 107.3° | 109.5° |
| C4 | C | H19 | 109.2° | 109.5° |
| C4 | C | H20 | 109.2° | 109.5° |
| C4 | C3 | C2 | 110.6° | 109.3° |
| C3 | C4 | H5 | 107.1° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H7 | 109.2° | 109.5° |
| C | C1 | N | 110.6° | 108.8° |
| C | C1 | H2 | 109.2° | 109.5° |
| C | C1 | H3 | 109.2° | 109.7° |
| C1 | C | H19 | 109.1° | 109.5° |
| C1 | C | H20 | 109.2° | 109.4° |
| C3 | C2 | N | 109.9° | 108.8° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C3 | C2 | H8 | 109.4° | 109.6° |
| C3 | C2 | H9 | 109.4° | 109.6° |
| C1 | N | C2 | 112.8° | 118.8° |
| C1 | N | S | 116.5° | 120.6° |
| N | C1 | H2 | 109.2° | 109.6° |
| N | C1 | H3 | 109.2° | 109.6° |
| C2 | N | S | 115.0° | 120.6° |
| N | C2 | H8 | 109.3° | 109.5° |
| N | C2 | H9 | 109.3° | 109.6° |
| N | S | O3 | 106.7° | 106.4° |
| N | S | O4 | 106.0° | 106.4° |
| N | S | C11 | 107.4° | 107.2° |
| O3 | S | O4 | 119.9° | 123.1° |
| O3 | S | C11 | 108.8° | 106.4° |
| O4 | S | C11 | 107.4° | 106.4° |
| S | C11 | C12 | 119.8° | 119.9° |
| S | C11 | C16 | 119.5° | 119.8° |
| C12 | C11 | C16 | 120.7° | 120.3° |
| C11 | C12 | C13 | 119.4° | 120.1° |
| C11 | C12 | H18 | 120.3° | 119.9° |
| C11 | C16 | C15 | 119.4° | 120.2° |
| C11 | C16 | H10 | 120.3° | 119.9° |
| C12 | C13 | C14 | 121.0° | 119.9° |
| C12 | C13 | H17 | 119.5° | 120.0° |
| C13 | C12 | H18 | 120.3° | 120.0° |
| C16 | C15 | C14 | 120.8° | 119.8° |
| C15 | C16 | H10 | 120.3° | 119.9° |
| C16 | C15 | H11 | 119.6° | 120.1° |
| C13 | C14 | C15 | 118.7° | 119.6° |
| C13 | C14 | C17 | 120.3° | 120.2° |
| C14 | C13 | H17 | 119.5° | 120.1° |
| C15 | C14 | C17 | 120.9° | 120.2° |
| C14 | C15 | H11 | 119.6° | 120.1° |
| C14 | C17 | O2 | 120.9° | 120.0° |
| C14 | C17 | C18 | 119.0° | 120.0° |
| O1 | C20 | C19 | 123.8° | 120.0° |
| O1 | C20 | O | 123.4° | 120.0° |
| O2 | C17 | C18 | 120.1° | 120.0° |
| C17 | C18 | C19 | 112.3° | 109.5° |
| C17 | C18 | H12 | 108.7° | 109.5° |
| C17 | C18 | H13 | 108.8° | 109.5° |
| C18 | C19 | C20 | 113.7° | 109.5° |
| C19 | C18 | H12 | 108.7° | 109.4° |
| C19 | C18 | H13 | 108.7° | 109.4° |
| C18 | C19 | H14 | 108.4° | 109.5° |
| C18 | C19 | H15 | 108.4° | 109.4° |
| C19 | C20 | O | 112.8° | 119.9° |
| C20 | C19 | H14 | 108.4° | 109.5° |
| C20 | C19 | H15 | 108.4° | 109.5° |
| C20 | O | H16 | 109.5° | 117.0° |
| H2 | C1 | H3 | 109.4° | 109.6° |
| H6 | C3 | H7 | 109.5° | 109.6° |
| H8 | C2 | H9 | 109.5° | 109.7° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C8 | C9 | F | 0.9° | 0.0° |
| F1 | C8 | C9 | C7 | 177.8° | 179.9° |
| F1 | C8 | C9 | C10 | 178.1° | 179.9° |
| F1 | C8 | C7 | C6 | 177.8° | 180.0° |
| F1 | C8 | C7 | H1 | 2.2° | 0.4° |
| F | C9 | C8 | C10 | 177.2° | 179.9° |
| F | C9 | C8 | C7 | 176.8° | 180.0° |
| F | C9 | C10 | C5 | 177.2° | 179.8° |
| F | C9 | C10 | H21 | 2.8° | 0.1° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C10 | C5 | 0.0° | 0.2° |
| C9 | C8 | C7 | H1 | 179.9° | 179.7° |
| C8 | C9 | C10 | H21 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C6 | H1 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.6° | 0.3° |
| C8 | C7 | C6 | H4 | 179.5° | 179.7° |
| C9 | C10 | C5 | H21 | 180.0° | 179.8° |
| C9 | C10 | C5 | C6 | 0.7° | 0.4° |
| C9 | C10 | C5 | C4 | 174.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.9° | 0.5° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 174.6° | 180.0° |
| C10 | C5 | C6 | C4 | 175.6° | 179.6° |
| C10 | C5 | C4 | C | 74.0° | 59.5° |
| C10 | C5 | C4 | C3 | 50.1° | 60.5° |
| C10 | C5 | C6 | H4 | 179.1° | 179.5° |
| C10 | C5 | C4 | H5 | 167.9° | 179.5° |
| C6 | C5 | C4 | C | 110.6° | 120.0° |
| C6 | C5 | C4 | C3 | 125.3° | 119.9° |
| C5 | C6 | C7 | H1 | 179.5° | 179.9° |
| C6 | C5 | C4 | H5 | 7.5° | 0.1° |
| C6 | C5 | C10 | H21 | 179.3° | 179.8° |
| C5 | C4 | C | C3 | 126.3° | 120.0° |
| C5 | C4 | C | H5 | 118.1° | 120.0° |
| C5 | C4 | C3 | H5 | 117.9° | 120.0° |
| C5 | C4 | C | C1 | 176.6° | 178.6° |
| C5 | C4 | C3 | C2 | 175.7° | 178.7° |
| C4 | C5 | C6 | H4 | 5.3° | 0.1° |
| C5 | C4 | C3 | H6 | 55.5° | 58.7° |
| C5 | C4 | C3 | H7 | 64.1° | 61.4° |
| C5 | C4 | C | H19 | 63.2° | 58.7° |
| C5 | C4 | C | H20 | 56.4° | 61.5° |
| C4 | C5 | C10 | H21 | 5.1° | 0.2° |
| C | C4 | C3 | H5 | 115.6° | 120.0° |
| C4 | C | C1 | H19 | 120.2° | 120.0° |
| C4 | C | C1 | H20 | 120.2° | 120.0° |
| C | C4 | C3 | C2 | 57.8° | 61.4° |
| C4 | C | C1 | N | 56.6° | 54.6° |
| C4 | C | C1 | H2 | 176.8° | 65.1° |
| C4 | C | C1 | H3 | 63.6° | 174.5° |
| C | C4 | C3 | H6 | 178.0° | 178.7° |
| C | C4 | C3 | H7 | 62.4° | 58.5° |
| C4 | C | H19 | H20 | 119.5° | 120.2° |
| C3 | C4 | C | C1 | 57.0° | 61.4° |
| C4 | C3 | C2 | H6 | 120.2° | 120.0° |
| C4 | C3 | C2 | H7 | 120.2° | 119.9° |
| C4 | C3 | C2 | N | 57.6° | 54.6° |
| C4 | C3 | H6 | H7 | 119.5° | 120.1° |
| C4 | C3 | C2 | H8 | 62.4° | 65.1° |
| C4 | C3 | C2 | H9 | 177.7° | 174.4° |
| C3 | C4 | C | H19 | 63.1° | 178.7° |
| C3 | C4 | C | H20 | 177.2° | 58.5° |
| C | C1 | N | H2 | 120.2° | 119.7° |
| C | C1 | N | H3 | 120.2° | 120.0° |
| C | C1 | N | C2 | 56.9° | 53.5° |
| C | C1 | N | S | 167.0° | 126.4° |
| C | C1 | H2 | H3 | 119.5° | 120.4° |
| C1 | C | C4 | H5 | 58.5° | 58.7° |
| C1 | C | H19 | H20 | 119.4° | 120.0° |
| C3 | C2 | N | C1 | 57.3° | 53.5° |
| C3 | C2 | N | H8 | 120.1° | 119.8° |
| C3 | C2 | N | H9 | 120.1° | 119.9° |
| C3 | C2 | N | S | 165.9° | 126.4° |
| C2 | C3 | C4 | H5 | 57.8° | 58.7° |
| C2 | C3 | H6 | H7 | 119.5° | 120.1° |
| C3 | C2 | H8 | H9 | 119.8° | 120.4° |
| C1 | N | C2 | S | 136.8° | 179.9° |
| C1 | N | S | O3 | 46.3° | 156.4° |
| C1 | N | S | O4 | 175.2° | 23.5° |
| C1 | N | S | C11 | 70.2° | 90.0° |
| N | C1 | H2 | H3 | 119.5° | 120.3° |
| C1 | N | C2 | H8 | 62.7° | 66.2° |
| C1 | N | C2 | H9 | 177.4° | 173.4° |
| N | C1 | C | H19 | 63.6° | 174.6° |
| N | C1 | C | H20 | 176.8° | 65.4° |
| C2 | N | S | O3 | 178.6° | 23.5° |
| C2 | N | S | O4 | 49.6° | 156.4° |
| C2 | N | S | C11 | 64.9° | 90.1° |
| C2 | N | C1 | H2 | 177.0° | 66.2° |
| C2 | N | C1 | H3 | 63.3° | 173.5° |
| N | C2 | C3 | H6 | 177.8° | 174.5° |
| N | C2 | C3 | H7 | 62.6° | 65.3° |
| N | C2 | H8 | H9 | 119.8° | 120.3° |
| N | S | O3 | O4 | 120.4° | 123.0° |
| N | S | O3 | C11 | 115.6° | 114.1° |
| N | S | O4 | C11 | 114.5° | 114.1° |
| N | S | C11 | C12 | 87.2° | 90.0° |
| N | S | C11 | C16 | 90.0° | 89.7° |
| S | N | C1 | H2 | 46.9° | 113.9° |
| S | N | C1 | H3 | 72.8° | 6.4° |
| S | N | C2 | H8 | 74.1° | 113.9° |
| S | N | C2 | H9 | 45.8° | 6.5° |
| O3 | S | O4 | C11 | 124.7° | 122.9° |
| O3 | S | C11 | C12 | 27.9° | 23.6° |
| O3 | S | C11 | C16 | 154.8° | 156.7° |
| O4 | S | C11 | C12 | 159.1° | 156.5° |
| O4 | S | C11 | C16 | 23.7° | 23.8° |
| S | C11 | C12 | C16 | 177.2° | 179.7° |
| S | C11 | C12 | C13 | 177.0° | 179.7° |
| S | C11 | C16 | C15 | 175.5° | 179.9° |
| S | C11 | C16 | H10 | 4.5° | 0.0° |
| S | C11 | C12 | H18 | 3.1° | 0.0° |
| C11 | C12 | C13 | H18 | 180.0° | 179.7° |
| C12 | C11 | C16 | C15 | 1.7° | 0.4° |
| C11 | C12 | C13 | C14 | 0.8° | 0.6° |
| C12 | C11 | C16 | H10 | 178.3° | 179.7° |
| C11 | C12 | C13 | H17 | 179.3° | 179.7° |
| C16 | C11 | C12 | C13 | 0.2° | 0.6° |
| C11 | C16 | C15 | H10 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 2.2° | 0.1° |
| C11 | C16 | C15 | H11 | 177.8° | 180.0° |
| C16 | C11 | C12 | H18 | 179.7° | 179.7° |
| C12 | C13 | C14 | H17 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | C17 | 176.1° | 179.7° |
| C16 | C15 | C14 | C13 | 1.2° | 0.1° |
| C16 | C15 | C14 | H11 | 180.0° | 179.9° |
| C16 | C15 | C14 | C17 | 174.5° | 180.0° |
| C13 | C14 | C15 | C17 | 175.7° | 180.0° |
| C13 | C14 | C17 | O2 | 0.1° | 180.0° |
| C13 | C14 | C17 | C18 | 178.0° | 0.0° |
| C13 | C14 | C15 | H11 | 178.8° | 180.0° |
| C14 | C13 | C12 | H18 | 179.3° | 179.7° |
| C15 | C14 | C17 | O2 | 175.8° | 0.0° |
| C15 | C14 | C17 | C18 | 6.3° | 180.0° |
| C14 | C15 | C16 | H10 | 177.8° | 180.0° |
| C15 | C14 | C13 | H17 | 179.7° | 179.9° |
| C14 | C17 | O2 | C18 | 177.9° | 180.0° |
| C14 | C17 | C18 | C19 | 174.7° | 180.0° |
| C17 | C14 | C15 | H11 | 5.5° | 0.1° |
| C14 | C17 | C18 | H12 | 54.3° | 60.0° |
| C14 | C17 | C18 | H13 | 64.8° | 60.1° |
| C17 | C14 | C13 | H17 | 4.0° | 0.0° |
| O1 | C20 | C19 | C18 | 19.5° | 0.0° |
| O1 | C20 | C19 | O | 178.1° | 180.0° |
| O1 | C20 | C19 | H14 | 101.2° | 120.0° |
| O1 | C20 | C19 | H15 | 140.1° | 120.0° |
| O1 | C20 | O | H16 | 0.0° | 0.0° |
| O2 | C17 | C18 | C19 | 3.2° | 0.0° |
| O2 | C17 | C18 | H12 | 123.6° | 120.0° |
| O2 | C17 | C18 | H13 | 117.2° | 120.0° |
| C17 | C18 | C19 | H12 | 120.4° | 120.0° |
| C17 | C18 | C19 | H13 | 120.4° | 120.0° |
| C17 | C18 | C19 | C20 | 66.6° | 180.0° |
| C17 | C18 | H12 | H13 | 118.7° | 120.1° |
| C17 | C18 | C19 | H14 | 172.8° | 60.0° |
| C17 | C18 | C19 | H15 | 54.0° | 60.0° |
| C18 | C19 | C20 | H14 | 120.6° | 120.0° |
| C18 | C19 | C20 | H15 | 120.6° | 120.0° |
| C18 | C19 | C20 | O | 162.5° | 180.0° |
| C19 | C18 | H12 | H13 | 118.7° | 119.9° |
| C18 | C19 | H14 | H15 | 118.1° | 120.0° |
| C20 | C19 | C18 | H12 | 53.8° | 60.0° |
| C20 | C19 | C18 | H13 | 173.0° | 60.0° |
| C20 | C19 | H14 | H15 | 118.1° | 120.0° |
| C19 | C20 | O | H16 | 178.1° | 180.0° |
| O | C20 | C19 | H14 | 76.9° | 60.0° |
| O | C20 | C19 | H15 | 41.9° | 60.0° |
| H1 | C7 | C6 | H4 | 0.5° | 0.0° |
| H2 | C1 | C | H19 | 56.6° | 54.8° |
| H2 | C1 | C | H20 | 63.0° | 174.9° |
| H3 | C1 | C | H19 | 176.2° | 65.5° |
| H3 | C1 | C | H20 | 56.6° | 54.5° |
| H5 | C4 | C3 | H6 | 62.4° | 61.3° |
| H5 | C4 | C3 | H7 | 178.0° | 178.6° |
| H5 | C4 | C | H19 | 178.7° | 61.3° |
| H5 | C4 | C | H20 | 61.7° | 178.6° |
| H6 | C3 | C2 | H8 | 57.7° | 54.8° |
| H6 | C3 | C2 | H9 | 62.2° | 65.6° |
| H7 | C3 | C2 | H8 | 177.4° | 175.0° |
| H7 | C3 | C2 | H9 | 57.5° | 54.5° |
| H10 | C16 | C15 | H11 | 2.2° | 0.1° |
| H12 | C18 | C19 | H14 | 66.8° | 180.0° |
| H12 | C18 | C19 | H15 | 174.4° | 60.0° |
| H13 | C18 | C19 | H14 | 52.3° | 60.0° |
| H13 | C18 | C19 | H15 | 66.4° | NaN° |
| H17 | C13 | C12 | H18 | 0.7° | 0.0° |
