949
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| O12 | C11 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | F25 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| C11 | C7 | sing | 1.41Å | 1.45Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C23 | C10 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | doub | 1.38Å | 1.34Å | |
| C10 | C24 | sing | 1.53Å | 1.53Å | |
| C10 | O9 | sing | 1.43Å | 1.42Å | |
| C8 | O9 | sing | 1.35Å | 1.45Å | |
| C8 | C13 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | S19 | sing | 1.76Å | 1.61Å | |
| N22 | S19 | sing | 1.66Å | 1.61Å | |
| S19 | O21 | doub | 1.42Å | 1.41Å | |
| S19 | O20 | doub | 1.42Å | 1.44Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.0° | 120.2° |
| C5 | C6 | C1 | 118.6° | 120.3° |
| C5 | C6 | H4 | 120.7° | 119.9° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.6° | 119.9° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C5 | C4 | H6 | 119.7° | 120.0° |
| C6 | C1 | F25 | 120.3° | 120.0° |
| C6 | C1 | C2 | 121.6° | 120.1° |
| C1 | C6 | H4 | 120.7° | 119.8° |
| O12 | C11 | C7 | 125.4° | 127.5° |
| O12 | C11 | C10 | 124.0° | 127.4° |
| C4 | C3 | C2 | 119.9° | 119.8° |
| C4 | C3 | C7 | 119.1° | 120.1° |
| C3 | C4 | H6 | 119.7° | 120.0° |
| F25 | C1 | C2 | 118.1° | 119.9° |
| C1 | C2 | C3 | 119.4° | 119.8° |
| C1 | C2 | H3 | 120.3° | 120.1° |
| C2 | C3 | C7 | 121.1° | 120.1° |
| C3 | C2 | H3 | 120.3° | 120.1° |
| C3 | C7 | C11 | 121.5° | 125.6° |
| C3 | C7 | C8 | 130.9° | 125.5° |
| C7 | C11 | C10 | 110.5° | 105.1° |
| C11 | C7 | C8 | 107.6° | 108.9° |
| C11 | C10 | C23 | 110.2° | 110.3° |
| C11 | C10 | C24 | 111.6° | 110.3° |
| C11 | C10 | O9 | 100.3° | 105.2° |
| C23 | C10 | C24 | 113.6° | 110.3° |
| C23 | C10 | O9 | 110.5° | 110.3° |
| C10 | C23 | H12 | 109.5° | 109.5° |
| C10 | C23 | H13 | 109.5° | 109.5° |
| C10 | C23 | H14 | 109.5° | 109.4° |
| C7 | C8 | O9 | 108.9° | 111.9° |
| C7 | C8 | C13 | 135.0° | 124.1° |
| C24 | C10 | O9 | 109.8° | 110.3° |
| C10 | C24 | H9 | 109.5° | 109.5° |
| C10 | C24 | H10 | 109.5° | 109.4° |
| C10 | C24 | H11 | 109.5° | 109.5° |
| C10 | O9 | C8 | 112.4° | 108.9° |
| O9 | C8 | C13 | 115.5° | 124.0° |
| C8 | C13 | C14 | 122.3° | 120.2° |
| C8 | C13 | C18 | 118.1° | 120.2° |
| C14 | C13 | C18 | 119.3° | 119.6° |
| C13 | C14 | C15 | 119.5° | 119.8° |
| C13 | C14 | H7 | 120.3° | 120.1° |
| C13 | C18 | C17 | 121.2° | 119.8° |
| C13 | C18 | H8 | 119.4° | 120.1° |
| C14 | C15 | C16 | 121.2° | 120.2° |
| C14 | C15 | H1 | 119.4° | 119.9° |
| C15 | C14 | H7 | 120.2° | 120.0° |
| C18 | C17 | C16 | 119.3° | 120.2° |
| C18 | C17 | H2 | 120.3° | 119.9° |
| C17 | C18 | H8 | 119.4° | 120.1° |
| C15 | C16 | C17 | 119.4° | 120.3° |
| C15 | C16 | S19 | 120.7° | 119.8° |
| C16 | C15 | H1 | 119.4° | 119.9° |
| C17 | C16 | S19 | 119.8° | 119.8° |
| C16 | C17 | H2 | 120.4° | 119.9° |
| C16 | S19 | N22 | 113.7° | 107.2° |
| C16 | S19 | O21 | 103.9° | 106.4° |
| C16 | S19 | O20 | 110.9° | 106.4° |
| N22 | S19 | O21 | 108.2° | 106.4° |
| N22 | S19 | O20 | 110.1° | 106.4° |
| S19 | N22 | H15 | 109.5° | 120.0° |
| S19 | N22 | H16 | 109.5° | 120.0° |
| O21 | S19 | O20 | 109.8° | 123.2° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H11 | 109.4° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H14 | 109.4° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H15 | N22 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | C6 | C1 | F25 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | H6 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | H6 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.2° | 0.4° |
| C5 | C4 | C3 | C7 | 179.6° | 179.9° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C6 | C1 | F25 | C2 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H3 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| O12 | C11 | C7 | C3 | 4.6° | 0.3° |
| O12 | C11 | C7 | C10 | 177.9° | 179.8° |
| O12 | C11 | C10 | C23 | 57.0° | 60.8° |
| O12 | C11 | C7 | C8 | 176.3° | 179.8° |
| O12 | C11 | C10 | C24 | 70.3° | 61.3° |
| O12 | C11 | C10 | O9 | 173.5° | 179.8° |
| C4 | C3 | C2 | C1 | 0.0° | 0.5° |
| C4 | C3 | C2 | C7 | 179.4° | 179.5° |
| C4 | C3 | C7 | C11 | 52.8° | 66.2° |
| C4 | C3 | C7 | C8 | 126.1° | 113.9° |
| C4 | C3 | C2 | H3 | 179.9° | 179.8° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| F25 | C1 | C2 | C3 | 179.8° | 179.7° |
| F25 | C1 | C2 | H3 | 0.3° | 0.0° |
| F25 | C1 | C6 | H4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C7 | 179.4° | 180.0° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C2 | C3 | C7 | C11 | 126.6° | 113.3° |
| C2 | C3 | C7 | C8 | 54.5° | 66.6° |
| C2 | C3 | C4 | H6 | 179.8° | 179.7° |
| C3 | C7 | C11 | C8 | 179.2° | 179.9° |
| C3 | C7 | C11 | C10 | 177.6° | 179.9° |
| C3 | C7 | C8 | O9 | 178.9° | 180.0° |
| C3 | C7 | C8 | C13 | 10.6° | 0.0° |
| C7 | C3 | C2 | H3 | 0.5° | 0.3° |
| C7 | C3 | C4 | H6 | 0.4° | 0.2° |
| C7 | C11 | C10 | C23 | 120.9° | 119.0° |
| C7 | C11 | C10 | C24 | 111.8° | 118.9° |
| C7 | C11 | C10 | O9 | 4.4° | 0.0° |
| C11 | C7 | C8 | O9 | 2.0° | 0.0° |
| C11 | C7 | C8 | C13 | 168.5° | 180.0° |
| C11 | C10 | C23 | C24 | 126.1° | 122.1° |
| C11 | C10 | C23 | O9 | 110.0° | 115.8° |
| C10 | C11 | C7 | C8 | 1.6° | 0.0° |
| C11 | C10 | C24 | O9 | 110.3° | 115.8° |
| C11 | C10 | O9 | C8 | 5.7° | 0.1° |
| C11 | C10 | C24 | H9 | 180.0° | 60.0° |
| C11 | C10 | C24 | H10 | 60.0° | 180.0° |
| C11 | C10 | C24 | H11 | 60.0° | 60.1° |
| C11 | C10 | C23 | H12 | 180.0° | 60.0° |
| C11 | C10 | C23 | H13 | 60.0° | 180.0° |
| C11 | C10 | C23 | H14 | 60.0° | 60.0° |
| C23 | C10 | C24 | O9 | 124.3° | 122.1° |
| C23 | C10 | O9 | C8 | 122.0° | 119.0° |
| C23 | C10 | C24 | H9 | 54.6° | 62.1° |
| C23 | C10 | C24 | H10 | 174.6° | 57.9° |
| C23 | C10 | C24 | H11 | 65.4° | 177.9° |
| C10 | C23 | H12 | H13 | 120.0° | 120.0° |
| C10 | C23 | H12 | H14 | 120.0° | 120.0° |
| C10 | C23 | H13 | H14 | 120.0° | 120.0° |
| C7 | C8 | O9 | C10 | 5.2° | 0.0° |
| C7 | C8 | O9 | C13 | 172.5° | 180.0° |
| C7 | C8 | C13 | C14 | 31.3° | 47.0° |
| C7 | C8 | C13 | C18 | 154.4° | 133.6° |
| C24 | C10 | O9 | C8 | 111.9° | 118.9° |
| C10 | C24 | H9 | H10 | 120.0° | 119.9° |
| C10 | C24 | H9 | H11 | 120.0° | 120.0° |
| C10 | C24 | H10 | H11 | 120.0° | 120.0° |
| C24 | C10 | C23 | H12 | 53.9° | 177.9° |
| C24 | C10 | C23 | H13 | 66.1° | 57.9° |
| C24 | C10 | C23 | H14 | 173.9° | 62.1° |
| C10 | O9 | C8 | C13 | 167.3° | 180.0° |
| O9 | C10 | C24 | H9 | 69.7° | 175.8° |
| O9 | C10 | C24 | H10 | 50.3° | 64.3° |
| O9 | C10 | C24 | H11 | 170.3° | 55.7° |
| O9 | C10 | C23 | H12 | 70.0° | 55.8° |
| O9 | C10 | C23 | H13 | 170.0° | 64.2° |
| O9 | C10 | C23 | H14 | 50.0° | 175.8° |
| O9 | C8 | C13 | C14 | 138.7° | 133.0° |
| O9 | C8 | C13 | C18 | 35.6° | 46.5° |
| C8 | C13 | C14 | C18 | 174.2° | 179.4° |
| C8 | C13 | C14 | C15 | 176.5° | 180.0° |
| C8 | C13 | C18 | C17 | 176.3° | 179.7° |
| C8 | C13 | C14 | H7 | 3.5° | 0.6° |
| C8 | C13 | C18 | H8 | 3.7° | 0.5° |
| C13 | C14 | C15 | H7 | 180.0° | 179.4° |
| C14 | C13 | C18 | C17 | 1.9° | 0.8° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C13 | C14 | C15 | H1 | 179.5° | 179.7° |
| C14 | C13 | C18 | H8 | 178.1° | 180.0° |
| C18 | C13 | C14 | C15 | 2.3° | 0.6° |
| C13 | C18 | C17 | H8 | 180.0° | 179.2° |
| C13 | C18 | C17 | C16 | 0.3° | 0.5° |
| C13 | C18 | C17 | H2 | 179.7° | 179.5° |
| C18 | C13 | C14 | H7 | 177.8° | 180.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 1.8° | 0.2° |
| C14 | C15 | C16 | S19 | 178.1° | 179.8° |
| C18 | C17 | C16 | C15 | 2.1° | 0.0° |
| C18 | C17 | C16 | H2 | 180.0° | 180.0° |
| C18 | C17 | C16 | S19 | 178.5° | 180.0° |
| C15 | C16 | C17 | S19 | 176.4° | 180.0° |
| C15 | C16 | S19 | N22 | 39.0° | 90.0° |
| C15 | C16 | S19 | O21 | 78.4° | 23.6° |
| C15 | C16 | S19 | O20 | 163.7° | 156.5° |
| C15 | C16 | C17 | H2 | 177.9° | 180.0° |
| C16 | C15 | C14 | H7 | 179.5° | 179.4° |
| C17 | C16 | S19 | N22 | 144.7° | 90.0° |
| C17 | C16 | S19 | O21 | 97.9° | 156.4° |
| C17 | C16 | S19 | O20 | 20.0° | 23.5° |
| C17 | C16 | C15 | H1 | 178.2° | 180.0° |
| C16 | C17 | C18 | H8 | 179.7° | 179.7° |
| C16 | S19 | N22 | O21 | 114.9° | 113.5° |
| C16 | S19 | N22 | O20 | 125.1° | 113.5° |
| C16 | S19 | O21 | O20 | 118.6° | 122.9° |
| S19 | C16 | C15 | H1 | 1.9° | 0.0° |
| S19 | C16 | C17 | H2 | 1.5° | 0.0° |
| C16 | S19 | N22 | H15 | 180.0° | 0.0° |
| C16 | S19 | N22 | H16 | 60.0° | 180.0° |
| N22 | S19 | O21 | O20 | 120.2° | 123.0° |
| S19 | N22 | H15 | H16 | 120.0° | 180.0° |
| O21 | S19 | N22 | H15 | 65.1° | 113.5° |
| O21 | S19 | N22 | H16 | 174.9° | 66.5° |
| O20 | S19 | N22 | H15 | 54.9° | 113.6° |
| O20 | S19 | N22 | H16 | 65.1° | 66.5° |
| H1 | C15 | C14 | H7 | 0.4° | 0.4° |
| H2 | C17 | C18 | H8 | 0.3° | 0.3° |
| H4 | C6 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C4 | H6 | 0.2° | 0.1° |
| H9 | C24 | H10 | H11 | 120.0° | 120.1° |
| H12 | C23 | H13 | H14 | 120.0° | 120.0° |
