SP0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | F40 | sing | 1.35Å | 1.35Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | S18 | sing | 1.76Å | 1.74Å | |
| S18 | O19 | doub | 1.42Å | 1.50Å | |
| S18 | O20 | doub | 1.42Å | 1.50Å | |
| S18 | N17 | sing | 1.66Å | 1.63Å | |
| N17 | C9 | sing | 1.39Å | 1.33Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | doub | 1.36Å | 1.33Å | Aromatic |
| C9 | N8 | sing | 1.36Å | 1.33Å | Aromatic |
| C10 | C6 | sing | 1.41Å | 1.33Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | sing | 1.48Å | 1.39Å | Aromatic |
| C6 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.33Å | Aromatic |
| C4 | S3 | sing | 1.79Å | 1.70Å | Aromatic |
| C5 | C1 | sing | 1.38Å | 1.33Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | doub | 1.36Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | S3 | sing | 1.79Å | 1.70Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N7 | N8 | sing | 1.40Å | 1.23Å | Aromatic |
| N8 | C11 | sing | 1.40Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | F27 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C21 | 117.6° | 120.0° |
| C23 | C22 | H22 | 121.2° | 120.0° |
| C22 | C23 | F40 | 117.0° | 120.0° |
| C22 | C23 | C24 | 120.4° | 119.9° |
| C21 | C22 | H22 | 121.2° | 120.0° |
| C22 | C21 | C26 | 122.8° | 120.0° |
| C22 | C21 | S18 | 117.0° | 120.0° |
| F40 | C23 | C24 | 122.6° | 120.1° |
| C23 | C24 | C25 | 121.4° | 120.0° |
| C23 | C24 | H24 | 119.3° | 120.1° |
| C25 | C24 | H24 | 119.3° | 120.0° |
| C24 | C25 | C26 | 118.5° | 120.0° |
| C24 | C25 | H25 | 120.7° | 120.0° |
| C26 | C25 | H25 | 120.7° | 120.0° |
| C25 | C26 | C21 | 119.2° | 120.1° |
| C25 | C26 | H26 | 120.4° | 120.0° |
| C21 | C26 | H26 | 120.4° | 119.9° |
| C26 | C21 | S18 | 120.2° | 120.0° |
| C21 | S18 | O19 | 107.4° | 105.8° |
| C21 | S18 | O20 | 108.2° | 105.7° |
| C21 | S18 | N17 | 110.0° | 107.4° |
| O19 | S18 | O20 | 114.0° | 125.4° |
| O19 | S18 | N17 | 113.0° | 105.8° |
| O20 | S18 | N17 | 104.1° | 105.8° |
| S18 | N17 | C9 | 125.2° | 120.0° |
| S18 | N17 | H17 | 104.5° | 120.0° |
| C9 | N17 | H17 | 104.6° | 120.0° |
| N17 | C9 | C10 | 126.3° | 126.2° |
| N17 | C9 | N8 | 124.9° | 126.2° |
| C10 | C9 | N8 | 108.8° | 107.7° |
| C9 | C10 | C6 | 105.0° | 107.8° |
| C9 | C10 | H10 | 127.5° | 126.1° |
| C9 | N8 | N7 | 108.3° | 108.0° |
| C9 | N8 | C11 | 126.4° | 126.0° |
| C6 | C10 | H10 | 127.5° | 126.1° |
| C10 | C6 | C4 | 126.4° | 125.9° |
| C10 | C6 | N7 | 107.6° | 108.1° |
| C4 | C6 | N7 | 126.0° | 125.9° |
| C6 | C4 | C5 | 131.4° | 129.1° |
| C6 | C4 | S3 | 123.8° | 129.0° |
| C6 | N7 | N8 | 110.3° | 108.3° |
| C5 | C4 | S3 | 104.8° | 101.9° |
| C4 | C5 | C1 | 117.3° | 118.8° |
| C4 | C5 | H5 | 121.4° | 120.6° |
| C4 | S3 | C2 | 96.1° | 98.1° |
| C1 | C5 | H5 | 121.3° | 120.6° |
| C5 | C1 | C2 | 116.5° | 119.1° |
| C5 | C1 | H1 | 121.8° | 120.5° |
| C2 | C1 | H1 | 121.8° | 120.4° |
| C1 | C2 | S3 | 105.3° | 102.1° |
| C1 | C2 | H2 | 127.4° | 129.0° |
| S3 | C2 | H2 | 127.4° | 129.0° |
| N7 | N8 | C11 | 125.1° | 126.0° |
| N8 | C11 | C12 | 119.4° | 120.0° |
| N8 | C11 | C16 | 120.9° | 120.1° |
| C12 | C11 | C16 | 119.7° | 119.9° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C11 | C16 | C15 | 119.9° | 120.0° |
| C11 | C16 | H16 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.5° | 120.0° |
| C12 | C13 | C14 | 118.3° | 120.0° |
| C12 | C13 | H13 | 120.8° | 120.0° |
| C14 | C13 | H13 | 120.8° | 120.0° |
| C13 | C14 | F27 | 120.8° | 119.9° |
| C13 | C14 | C15 | 121.5° | 120.1° |
| F27 | C14 | C15 | 117.7° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.1° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C21 | H22 | 180.0° | 179.4° |
| C22 | C23 | F40 | C24 | 179.3° | 179.7° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| C22 | C23 | C24 | H24 | 179.9° | 179.7° |
| C23 | C22 | C21 | C26 | 0.4° | 0.6° |
| C23 | C22 | C21 | S18 | 178.5° | 179.7° |
| C21 | C22 | C23 | F40 | 179.4° | 179.7° |
| C21 | C22 | C23 | C24 | 0.0° | 0.5° |
| C22 | C21 | C26 | C25 | 0.7° | 0.3° |
| C22 | C21 | C26 | S18 | 178.9° | 179.7° |
| C22 | C21 | C26 | H26 | 179.3° | 179.8° |
| C22 | C21 | S18 | O19 | 155.1° | 16.4° |
| C22 | C21 | S18 | O20 | 31.6° | 151.2° |
| C22 | C21 | S18 | N17 | 81.6° | 96.2° |
| H22 | C22 | C23 | F40 | 0.6° | 0.3° |
| H22 | C22 | C23 | C24 | 180.0° | 180.0° |
| H22 | C22 | C21 | C26 | 179.6° | 180.0° |
| H22 | C22 | C21 | S18 | 1.5° | 0.3° |
| F40 | C23 | C24 | C25 | 179.2° | 180.0° |
| F40 | C23 | C24 | H24 | 0.8° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C21 | 0.5° | 0.0° |
| C24 | C25 | C26 | H26 | 179.4° | 179.9° |
| H24 | C24 | C25 | C26 | 179.8° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| C25 | C26 | C21 | H26 | 180.0° | 180.0° |
| C25 | C26 | C21 | S18 | 178.2° | 180.0° |
| H25 | C25 | C26 | C21 | 179.5° | 180.0° |
| H25 | C25 | C26 | H26 | 0.5° | 0.0° |
| C26 | C21 | S18 | O19 | 26.0° | 163.3° |
| C26 | C21 | S18 | O20 | 149.5° | 28.5° |
| C26 | C21 | S18 | N17 | 97.4° | 84.1° |
| H26 | C26 | C21 | S18 | 1.8° | 0.1° |
| C21 | S18 | O19 | O20 | 119.9° | 123.1° |
| C21 | S18 | O19 | N17 | 121.5° | 113.7° |
| C21 | S18 | O20 | N17 | 117.0° | 113.7° |
| C21 | S18 | N17 | C9 | 74.2° | 63.6° |
| C21 | S18 | N17 | H17 | 45.8° | 116.4° |
| O19 | S18 | O20 | N17 | 123.5° | 123.2° |
| O19 | S18 | N17 | C9 | 45.8° | 49.0° |
| O19 | S18 | N17 | H17 | 165.8° | 131.0° |
| O20 | S18 | N17 | C9 | 170.0° | 176.2° |
| O20 | S18 | N17 | H17 | 70.0° | 3.8° |
| S18 | N17 | C9 | H17 | 120.0° | 180.0° |
| S18 | N17 | C9 | C10 | 8.2° | 4.4° |
| S18 | N17 | C9 | N8 | 171.6° | 176.1° |
| N17 | C9 | C10 | N8 | 179.8° | 179.6° |
| N17 | C9 | C10 | C6 | 179.8° | 180.0° |
| N17 | C9 | C10 | H10 | 0.2° | 0.2° |
| N17 | C9 | N8 | N7 | 178.8° | 180.0° |
| N17 | C9 | N8 | C11 | 3.2° | 0.2° |
| H17 | N17 | C9 | C10 | 128.2° | 175.6° |
| H17 | N17 | C9 | N8 | 51.6° | 3.9° |
| C9 | C10 | C6 | H10 | 180.0° | 179.8° |
| C9 | C10 | C6 | C4 | 179.4° | 179.7° |
| C9 | C10 | C6 | N7 | 0.6° | 0.2° |
| C10 | C9 | N8 | N7 | 1.4° | 0.4° |
| C10 | C9 | N8 | C11 | 176.9° | 179.8° |
| N8 | C9 | C10 | C6 | 0.4° | 0.4° |
| N8 | C9 | C10 | H10 | 179.6° | 179.9° |
| C9 | N8 | N7 | C6 | 1.8° | 0.3° |
| C9 | N8 | N7 | C11 | 175.6° | 179.8° |
| C9 | N8 | C11 | C12 | 141.3° | 40.3° |
| C9 | N8 | C11 | C16 | 36.4° | 139.7° |
| C10 | C6 | C4 | N7 | 178.5° | 180.0° |
| C10 | C6 | C4 | C5 | 6.5° | 179.7° |
| C10 | C6 | C4 | S3 | 170.9° | 0.0° |
| C10 | C6 | N7 | N8 | 1.6° | 0.0° |
| H10 | C10 | C6 | C4 | 0.6° | 0.0° |
| H10 | C10 | C6 | N7 | 179.3° | 180.0° |
| C6 | C4 | C5 | S3 | 177.8° | 179.7° |
| C6 | C4 | C5 | C1 | 178.2° | 179.8° |
| C6 | C4 | C5 | H5 | 1.8° | 0.4° |
| C6 | C4 | S3 | C2 | 178.4° | 180.0° |
| C4 | C6 | N7 | N8 | 179.7° | 180.0° |
| N7 | C6 | C4 | C5 | 175.0° | 0.3° |
| N7 | C6 | C4 | S3 | 7.6° | 180.0° |
| C6 | N7 | N8 | C11 | 177.4° | 180.0° |
| C4 | C5 | C1 | H5 | 180.0° | 179.4° |
| C4 | C5 | C1 | C2 | 0.2° | 0.6° |
| C4 | C5 | C1 | H1 | 179.8° | 179.7° |
| C5 | C4 | S3 | C2 | 0.4° | 0.2° |
| S3 | C4 | C5 | C1 | 0.4° | 0.5° |
| S3 | C4 | C5 | H5 | 179.6° | 179.9° |
| C4 | S3 | C2 | C1 | 0.2° | 0.0° |
| C4 | S3 | C2 | H2 | 179.7° | 180.0° |
| C5 | C1 | C2 | H1 | 180.0° | 179.7° |
| C5 | C1 | C2 | S3 | 0.1° | 0.3° |
| C5 | C1 | C2 | H2 | 179.9° | 179.7° |
| H5 | C5 | C1 | C2 | 179.7° | 180.0° |
| H5 | C5 | C1 | H1 | 0.3° | 0.3° |
| C1 | C2 | S3 | H2 | 180.0° | 179.9° |
| H1 | C1 | C2 | S3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| N7 | N8 | C11 | C12 | 33.5° | 140.0° |
| N7 | N8 | C11 | C16 | 148.7° | 40.0° |
| N8 | C11 | C12 | C16 | 177.7° | 180.0° |
| N8 | C11 | C12 | C13 | 178.7° | 179.8° |
| N8 | C11 | C12 | H12 | 1.3° | 0.0° |
| N8 | C11 | C16 | C15 | 178.3° | 180.0° |
| N8 | C11 | C16 | H16 | 1.7° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.6° | 0.5° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| C12 | C11 | C16 | C15 | 0.6° | 0.1° |
| C12 | C11 | C16 | H16 | 179.4° | 180.0° |
| C16 | C11 | C12 | C13 | 0.9° | 0.2° |
| C16 | C11 | C12 | H12 | 179.1° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.6° |
| C12 | C13 | C14 | F27 | 179.1° | 179.8° |
| C12 | C13 | C14 | C15 | 0.0° | 0.5° |
| H12 | C12 | C13 | C14 | 179.4° | 179.8° |
| H12 | C12 | C13 | H13 | 0.6° | 0.2° |
| C13 | C14 | F27 | C15 | 179.1° | 179.7° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C13 | C14 | C15 | H15 | 179.6° | 179.8° |
| H13 | C13 | C14 | F27 | 0.9° | 0.2° |
| H13 | C13 | C14 | C15 | 180.0° | 179.9° |
| F27 | C14 | C15 | C16 | 179.5° | 180.0° |
| F27 | C14 | C15 | H15 | 0.5° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
