7T1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C20 | doub | 1.21Å | 1.25Å | |
| O1 | C20 | sing | 1.34Å | 1.25Å | |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | S1 | sing | 1.81Å | 1.76Å | |
| C11 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C8 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.70Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | O | sing | 1.43Å | 1.43Å | |
| C9 | C8 | doub | 1.34Å | 1.49Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | N | sing | 1.31Å | 1.37Å | Aromatic |
| C16 | O | sing | 1.36Å | 1.38Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| N | C7 | doub | 1.30Å | 1.36Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | F1 | sing | 1.40Å | 1.32Å | |
| C6 | F | sing | 1.40Å | 1.32Å | |
| C6 | F2 | sing | 1.40Å | 1.32Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C20 | O1 | 122.7° | 120.0° |
| O2 | C20 | C19 | 118.4° | 120.0° |
| O1 | C20 | C19 | 118.9° | 120.0° |
| C20 | O1 | H17 | 109.5° | 117.0° |
| C20 | C19 | O | 110.5° | 109.4° |
| C20 | C19 | H16 | 109.2° | 109.5° |
| C20 | C19 | H15 | 109.2° | 109.5° |
| C15 | C14 | C12 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H11 | 119.9° | 120.0° |
| C15 | C14 | H10 | 120.0° | 120.0° |
| C14 | C12 | S1 | 120.7° | 120.0° |
| C14 | C12 | C13 | 119.6° | 119.9° |
| C12 | C14 | H10 | 119.9° | 120.0° |
| S1 | C11 | C9 | 112.2° | 109.5° |
| C11 | S1 | C12 | 111.2° | 103.0° |
| S1 | C11 | H7 | 108.8° | 109.5° |
| S1 | C11 | H8 | 108.8° | 109.5° |
| C11 | C9 | C8 | 133.8° | 125.9° |
| C11 | C9 | S | 118.1° | 125.9° |
| C9 | C11 | H7 | 108.8° | 109.5° |
| C9 | C11 | H8 | 108.8° | 109.5° |
| C10 | C8 | C9 | 124.4° | 122.1° |
| C10 | C8 | N | 124.0° | 122.1° |
| C8 | C10 | H5 | 109.5° | 109.5° |
| C8 | C10 | H6 | 109.5° | 109.5° |
| C8 | C10 | H4 | 109.5° | 109.5° |
| C15 | C16 | O | 121.5° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.1° |
| C16 | C15 | H11 | 119.9° | 120.0° |
| S1 | C12 | C13 | 119.7° | 120.1° |
| C12 | C13 | C17 | 120.4° | 120.0° |
| C12 | C13 | H9 | 119.8° | 120.0° |
| C19 | O | C16 | 123.7° | 117.0° |
| O | C19 | H16 | 109.2° | 109.5° |
| O | C19 | H15 | 109.2° | 109.5° |
| C8 | C9 | S | 108.1° | 108.2° |
| C9 | C8 | N | 111.7° | 115.9° |
| C9 | S | C7 | 93.4° | 89.9° |
| C8 | N | C7 | 115.8° | 117.0° |
| O | C16 | C17 | 119.0° | 119.9° |
| C16 | C17 | C13 | 120.2° | 120.0° |
| C16 | C17 | C18 | 121.2° | 120.0° |
| C13 | C17 | C18 | 118.6° | 120.0° |
| C17 | C13 | H9 | 119.8° | 120.0° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.4° | 109.5° |
| N | C7 | S | 111.1° | 109.1° |
| N | C7 | C5 | 130.9° | 125.4° |
| S | C7 | C5 | 118.0° | 125.5° |
| C7 | C5 | C4 | 117.8° | 120.2° |
| C7 | C5 | C | 122.9° | 120.1° |
| C4 | C5 | C | 119.2° | 119.7° |
| C5 | C4 | C3 | 120.7° | 119.9° |
| C5 | C4 | H3 | 119.6° | 120.0° |
| C5 | C | C1 | 120.0° | 119.9° |
| C5 | C | H | 120.0° | 120.1° |
| C4 | C3 | C2 | 120.2° | 120.1° |
| C3 | C4 | H3 | 119.6° | 120.1° |
| C4 | C3 | H2 | 119.9° | 119.9° |
| C | C1 | C2 | 120.4° | 120.1° |
| C1 | C | H | 120.0° | 120.1° |
| C | C1 | H1 | 119.8° | 119.9° |
| C3 | C2 | C1 | 119.4° | 120.3° |
| C3 | C2 | C6 | 119.5° | 119.9° |
| C2 | C3 | H2 | 119.9° | 119.9° |
| C1 | C2 | C6 | 121.0° | 119.8° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C2 | C6 | F1 | 109.1° | 109.5° |
| C2 | C6 | F | 110.8° | 109.4° |
| C2 | C6 | F2 | 109.6° | 109.5° |
| F1 | C6 | F | 109.2° | 109.5° |
| F1 | C6 | F2 | 109.0° | 109.5° |
| F | C6 | F2 | 109.0° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H4 | 109.5° | 109.5° |
| H6 | C10 | H4 | 109.5° | 109.4° |
| H16 | C19 | H15 | 109.5° | 109.5° |
| H12 | C18 | H14 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C18 | H13 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C20 | O1 | C19 | 179.2° | 179.9° |
| O2 | C20 | C19 | O | 170.1° | 0.0° |
| O2 | C20 | O1 | H17 | 0.0° | 0.0° |
| O2 | C20 | C19 | H16 | 49.9° | 120.1° |
| O2 | C20 | C19 | H15 | 69.8° | 119.9° |
| O1 | C20 | C19 | O | 10.7° | 180.0° |
| O1 | C20 | C19 | H16 | 130.9° | 60.0° |
| O1 | C20 | C19 | H15 | 109.4° | 60.0° |
| C20 | C19 | O | H16 | 120.2° | 120.0° |
| C20 | C19 | O | H15 | 120.2° | 120.0° |
| C20 | C19 | O | C16 | 85.7° | 180.0° |
| C19 | C20 | O1 | H17 | 179.2° | 179.9° |
| C20 | C19 | H16 | H15 | 119.5° | 120.0° |
| C15 | C14 | C12 | H10 | 180.0° | 179.2° |
| C14 | C15 | C16 | H11 | 180.0° | 179.3° |
| C15 | C14 | C12 | S1 | 179.7° | 180.0° |
| C15 | C14 | C12 | C13 | 0.3° | 0.6° |
| C14 | C15 | C16 | O | 179.8° | 179.4° |
| C14 | C15 | C16 | C17 | 0.4° | 0.6° |
| C14 | C12 | S1 | C11 | 45.7° | 0.0° |
| C12 | C14 | C15 | C16 | 0.1° | 0.9° |
| C14 | C12 | S1 | C13 | 179.4° | 179.4° |
| C14 | C12 | C13 | C17 | 0.3° | 0.0° |
| C14 | C12 | C13 | H9 | 179.6° | 179.7° |
| C12 | C14 | C15 | H11 | 179.9° | 179.8° |
| S1 | C11 | C9 | H7 | 120.4° | 120.0° |
| S1 | C11 | C9 | H8 | 120.4° | 120.0° |
| C11 | S1 | C12 | C13 | 134.8° | 179.4° |
| S1 | C11 | C9 | C8 | 117.7° | 90.0° |
| S1 | C11 | C9 | S | 63.9° | 90.1° |
| S1 | C11 | H7 | H8 | 118.8° | 120.0° |
| C11 | C9 | C8 | C10 | 1.4° | 0.1° |
| C9 | C11 | S1 | C12 | 58.8° | 180.0° |
| C11 | C9 | C8 | S | 178.5° | 179.9° |
| C11 | C9 | C8 | N | 179.2° | 180.0° |
| C11 | C9 | S | C7 | 179.2° | 179.9° |
| C9 | C11 | H7 | H8 | 118.8° | 120.0° |
| C10 | C8 | C9 | N | 179.4° | 179.9° |
| C10 | C8 | C9 | S | 179.9° | 179.8° |
| C10 | C8 | N | C7 | 180.0° | 180.0° |
| C8 | C10 | H5 | H6 | 120.0° | 120.0° |
| C8 | C10 | H5 | H4 | 120.0° | 120.0° |
| C8 | C10 | H6 | H4 | 120.0° | 120.0° |
| C15 | C16 | O | C19 | 18.8° | 0.0° |
| C15 | C16 | O | C17 | 179.4° | 179.9° |
| C15 | C16 | C17 | C13 | 0.3° | 0.1° |
| C15 | C16 | C17 | C18 | 179.8° | 179.9° |
| C16 | C15 | C14 | H10 | 179.9° | 180.0° |
| S1 | C12 | C13 | C17 | 179.8° | 179.4° |
| S1 | C12 | C13 | H9 | 0.2° | 0.3° |
| S1 | C12 | C14 | H10 | 0.3° | 0.8° |
| C12 | S1 | C11 | H7 | 179.1° | 60.0° |
| C12 | S1 | C11 | H8 | 61.6° | 60.0° |
| C12 | C13 | C17 | C16 | 0.0° | 0.3° |
| C12 | C13 | C17 | H9 | 180.0° | 179.7° |
| C12 | C13 | C17 | C18 | 179.9° | 179.7° |
| C13 | C12 | C14 | H10 | 179.7° | 179.7° |
| C19 | O | C16 | C17 | 161.8° | 180.0° |
| O | C19 | H16 | H15 | 119.5° | 120.0° |
| C9 | C8 | N | C7 | 0.6° | 0.2° |
| C8 | C9 | S | C7 | 0.5° | 0.2° |
| C9 | C8 | C10 | H5 | 179.3° | 90.1° |
| C9 | C8 | C10 | H6 | 60.7° | 29.9° |
| C9 | C8 | C10 | H4 | 59.3° | 149.8° |
| C8 | C9 | C11 | H7 | 121.9° | 30.0° |
| C8 | C9 | C11 | H8 | 2.7° | 150.0° |
| S | C9 | C8 | N | 0.7° | 0.1° |
| C9 | S | C7 | N | 0.2° | 0.3° |
| C9 | S | C7 | C5 | 179.5° | 180.0° |
| S | C9 | C11 | H7 | 56.5° | 149.9° |
| S | C9 | C11 | H8 | 175.7° | 29.9° |
| C8 | N | C7 | S | 0.2° | 0.3° |
| C8 | N | C7 | C5 | 179.9° | 179.9° |
| N | C8 | C10 | H5 | 0.0° | 90.0° |
| N | C8 | C10 | H6 | 120.0° | 150.0° |
| N | C8 | C10 | H4 | 120.0° | 30.0° |
| O | C16 | C17 | C13 | 179.7° | 180.0° |
| O | C16 | C17 | C18 | 0.4° | 0.0° |
| O | C16 | C15 | H11 | 0.2° | 0.1° |
| C16 | O | C19 | H16 | 34.4° | 60.0° |
| C16 | O | C19 | H15 | 154.1° | 60.0° |
| C16 | C17 | C13 | C18 | 179.9° | 180.0° |
| C16 | C17 | C13 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H11 | 179.6° | 180.0° |
| C16 | C17 | C18 | H12 | 90.1° | 89.9° |
| C16 | C17 | C18 | H14 | 149.9° | 30.0° |
| C16 | C17 | C18 | H13 | 29.9° | 150.0° |
| C13 | C17 | C18 | H12 | 90.0° | 90.0° |
| C13 | C17 | C18 | H14 | 30.0° | 150.0° |
| C13 | C17 | C18 | H13 | 149.9° | 30.0° |
| C18 | C17 | C13 | H9 | 0.1° | 0.0° |
| C17 | C18 | H12 | H14 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.1° |
| C17 | C18 | H14 | H13 | 120.0° | 120.0° |
| N | C7 | S | C5 | 179.7° | 179.7° |
| N | C7 | C5 | C4 | 9.4° | 0.3° |
| N | C7 | C5 | C | 170.5° | 179.7° |
| S | C7 | C5 | C4 | 170.9° | 180.0° |
| S | C7 | C5 | C | 9.2° | 0.0° |
| C7 | C5 | C4 | C | 179.9° | 180.0° |
| C7 | C5 | C4 | C3 | 179.8° | 180.0° |
| C7 | C5 | C | C1 | 179.9° | 180.0° |
| C7 | C5 | C4 | H3 | 0.2° | 0.3° |
| C7 | C5 | C | H | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.3° |
| C4 | C5 | C | H | 179.9° | 180.0° |
| C5 | C4 | C3 | H2 | 179.7° | 179.7° |
| C | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C | C1 | H | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.2° | 0.2° |
| C | C5 | C4 | H3 | 179.9° | 179.8° |
| C5 | C | C1 | H1 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.5° |
| C4 | C3 | C2 | C6 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 0.4° | 0.5° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | C6 | 179.8° | 179.9° |
| C3 | C2 | C1 | C6 | 179.5° | 179.5° |
| C3 | C2 | C6 | F1 | 39.8° | 90.0° |
| C3 | C2 | C6 | F | 160.1° | 30.0° |
| C3 | C2 | C6 | F2 | 79.5° | 150.0° |
| C2 | C3 | C4 | H3 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C1 | C2 | C6 | F1 | 140.8° | 90.6° |
| C1 | C2 | C6 | F | 20.5° | 149.5° |
| C1 | C2 | C6 | F2 | 99.9° | 29.5° |
| C2 | C1 | C | H | 179.8° | 179.8° |
| C1 | C2 | C3 | H2 | 179.6° | 179.5° |
| C2 | C6 | F1 | F | 121.3° | 119.9° |
| C2 | C6 | F1 | F2 | 119.7° | 120.0° |
| C2 | C6 | F | F2 | 120.7° | 120.0° |
| C6 | C2 | C3 | H2 | 0.1° | 0.0° |
| C6 | C2 | C1 | H1 | 0.2° | 0.3° |
| F1 | C6 | F | F2 | 119.0° | 120.0° |
| H3 | C4 | C3 | H2 | 0.3° | 0.0° |
| H5 | C10 | H6 | H4 | 120.0° | 120.0° |
| H11 | C15 | C14 | H10 | 0.1° | 0.6° |
| H12 | C18 | H14 | H13 | 120.0° | 120.0° |
| H | C | C1 | H1 | 0.2° | 0.0° |
