18X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.35Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| F25 | C18 | sing | 1.35Å | 1.29Å | |
| C17 | C18 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.34Å | Aromatic |
| C19 | C16 | sing | 1.48Å | 1.45Å | |
| C19 | C24 | doub | 1.39Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| O26 | C10 | doub | 1.21Å | 1.21Å | |
| C10 | N9 | sing | 1.32Å | 1.35Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C13 | N9 | sing | 1.40Å | 1.40Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.34Å | |
| C11 | S12 | sing | 1.82Å | 1.72Å | |
| C8 | S12 | sing | 1.72Å | 1.67Å | |
| C8 | C1 | doub | 1.40Å | 1.34Å | |
| N4 | C3 | trip | 1.14Å | 1.13Å | |
| C3 | C1 | sing | 1.43Å | 1.25Å | |
| C1 | C2 | sing | 1.42Å | 1.48Å | |
| C2 | O6 | sing | 1.35Å | 1.44Å | |
| C2 | O5 | doub | 1.22Å | 1.20Å | |
| O6 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.5° | 120.1° |
| C21 | C20 | C19 | 119.0° | 119.9° |
| C21 | C20 | H9 | 120.5° | 120.1° |
| C20 | C21 | H10 | 119.8° | 120.0° |
| C21 | C22 | C23 | 118.9° | 120.2° |
| C22 | C21 | H10 | 119.7° | 119.9° |
| C21 | C22 | H11 | 120.6° | 119.9° |
| C20 | C19 | C16 | 119.9° | 120.1° |
| C20 | C19 | C24 | 121.3° | 119.7° |
| C19 | C20 | H9 | 120.5° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.2° |
| C23 | C22 | H11 | 120.5° | 119.9° |
| C22 | C23 | H12 | 120.2° | 119.9° |
| F25 | C18 | C17 | 117.8° | 120.0° |
| F25 | C18 | C13 | 118.4° | 120.0° |
| C18 | C17 | C16 | 118.3° | 119.9° |
| C17 | C18 | C13 | 123.8° | 120.0° |
| C18 | C17 | H8 | 120.8° | 120.0° |
| C17 | C16 | C19 | 116.3° | 120.0° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C16 | C17 | H8 | 120.9° | 120.0° |
| C16 | C19 | C24 | 118.8° | 120.1° |
| C19 | C16 | C15 | 123.5° | 120.1° |
| C19 | C24 | C23 | 120.7° | 119.9° |
| C19 | C24 | H13 | 119.6° | 120.0° |
| C24 | C23 | H12 | 120.2° | 119.9° |
| C23 | C24 | H13 | 119.6° | 120.1° |
| C18 | C13 | N9 | 120.4° | 120.0° |
| C18 | C13 | C14 | 118.3° | 120.1° |
| C16 | C15 | C14 | 121.7° | 120.0° |
| C16 | C15 | H7 | 119.2° | 120.0° |
| O26 | C10 | N9 | 126.3° | 123.5° |
| O26 | C10 | C11 | 117.7° | 123.6° |
| N9 | C10 | C11 | 116.0° | 113.0° |
| C10 | N9 | C13 | 118.6° | 119.8° |
| C10 | N9 | C8 | 114.3° | 120.4° |
| C10 | C11 | S12 | 99.9° | 103.3° |
| C10 | C11 | H4 | 111.8° | 110.7° |
| C10 | C11 | H5 | 111.8° | 110.7° |
| N9 | C13 | C14 | 121.3° | 120.0° |
| C13 | N9 | C8 | 126.6° | 119.8° |
| C13 | C14 | C15 | 117.8° | 120.1° |
| C13 | C14 | H6 | 121.1° | 120.0° |
| C15 | C14 | H6 | 121.1° | 120.0° |
| C14 | C15 | H7 | 119.1° | 120.0° |
| N9 | C8 | S12 | 109.8° | 108.6° |
| N9 | C8 | C1 | 126.8° | 125.7° |
| C11 | S12 | C8 | 98.6° | 94.8° |
| S12 | C11 | H4 | 111.8° | 110.6° |
| S12 | C11 | H5 | 111.8° | 110.6° |
| S12 | C8 | C1 | 123.3° | 125.7° |
| C8 | C1 | C3 | 124.5° | 120.0° |
| C8 | C1 | C2 | 122.0° | 120.0° |
| N4 | C3 | C1 | 174.7° | 180.0° |
| C3 | C1 | C2 | 113.5° | 120.0° |
| C1 | C2 | O6 | 119.3° | 120.0° |
| C1 | C2 | O5 | 124.5° | 120.0° |
| O6 | C2 | O5 | 116.2° | 120.0° |
| C2 | O6 | C7 | 121.0° | 117.0° |
| O6 | C7 | H1 | 109.5° | 109.5° |
| O6 | C7 | H2 | 109.5° | 109.5° |
| O6 | C7 | H3 | 109.4° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C20 | C19 | C16 | 177.8° | 179.9° |
| C21 | C20 | C19 | C24 | 0.5° | 0.3° |
| C20 | C21 | C22 | H11 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C21 | C22 | C23 | H11 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C22 | C21 | C20 | H9 | 179.9° | 180.0° |
| C21 | C22 | C23 | H12 | 179.9° | 180.0° |
| C20 | C19 | C16 | C17 | 29.9° | 179.8° |
| C20 | C19 | C16 | C24 | 177.4° | 179.7° |
| C20 | C19 | C24 | C23 | 0.7° | 0.5° |
| C20 | C19 | C16 | C15 | 152.8° | 0.4° |
| C19 | C20 | C21 | H10 | 179.9° | 180.0° |
| C20 | C19 | C24 | H13 | 179.3° | 179.7° |
| C22 | C23 | C24 | C19 | 0.5° | 0.5° |
| C22 | C23 | C24 | H12 | 180.0° | 179.8° |
| C23 | C22 | C21 | H10 | 179.9° | 180.0° |
| C22 | C23 | C24 | H13 | 179.5° | 179.7° |
| F25 | C18 | C17 | C13 | 179.4° | 179.4° |
| F25 | C18 | C17 | C16 | 178.1° | 179.9° |
| F25 | C18 | C13 | N9 | 1.3° | 0.2° |
| F25 | C18 | C13 | C14 | 178.8° | 179.9° |
| F25 | C18 | C17 | H8 | 1.9° | 0.5° |
| C18 | C17 | C16 | H8 | 180.0° | 179.4° |
| C18 | C17 | C16 | C19 | 178.9° | 179.8° |
| C18 | C17 | C16 | C15 | 1.5° | 0.4° |
| C17 | C18 | C13 | N9 | 178.1° | 179.7° |
| C17 | C18 | C13 | C14 | 0.6° | 0.6° |
| C17 | C16 | C19 | C15 | 177.3° | 179.9° |
| C17 | C16 | C19 | C24 | 147.5° | 0.1° |
| C16 | C17 | C18 | C13 | 1.2° | 0.6° |
| C17 | C16 | C15 | C14 | 1.2° | 0.1° |
| C17 | C16 | C15 | H7 | 178.8° | 180.0° |
| C16 | C19 | C24 | C23 | 178.0° | 179.8° |
| C19 | C16 | C15 | C14 | 178.5° | 180.0° |
| C19 | C16 | C15 | H7 | 1.6° | 0.1° |
| C19 | C16 | C17 | H8 | 1.1° | 0.4° |
| C16 | C19 | C20 | H9 | 2.2° | 0.1° |
| C16 | C19 | C24 | H13 | 2.0° | 0.1° |
| C19 | C24 | C23 | H13 | 180.0° | 179.7° |
| C24 | C19 | C16 | C15 | 29.8° | 180.0° |
| C24 | C19 | C20 | H9 | 179.6° | 179.7° |
| C19 | C24 | C23 | H12 | 179.5° | 179.7° |
| C24 | C23 | C22 | H11 | 179.9° | 179.7° |
| C18 | C13 | N9 | C10 | 69.4° | 89.7° |
| C18 | C13 | N9 | C14 | 177.4° | 179.7° |
| C18 | C13 | C14 | C15 | 0.2° | 0.4° |
| C18 | C13 | N9 | C8 | 118.5° | 90.3° |
| C18 | C13 | C14 | H6 | 179.8° | 179.8° |
| C13 | C18 | C17 | H8 | 178.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.1° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | H6 | 179.5° | 180.0° |
| C15 | C16 | C17 | H8 | 178.5° | 179.8° |
| O26 | C10 | N9 | C11 | 179.3° | 180.0° |
| O26 | C10 | N9 | C13 | 4.6° | 0.0° |
| O26 | C10 | N9 | C8 | 177.7° | 180.0° |
| O26 | C10 | C11 | S12 | 170.9° | 180.0° |
| O26 | C10 | C11 | H4 | 52.5° | 61.5° |
| O26 | C10 | C11 | H5 | 70.6° | 61.6° |
| C10 | N9 | C13 | C8 | 172.1° | 180.0° |
| C10 | N9 | C13 | C14 | 108.0° | 90.0° |
| N9 | C10 | C11 | S12 | 8.5° | 0.0° |
| C10 | N9 | C8 | S12 | 6.6° | 0.0° |
| C10 | N9 | C8 | C1 | 175.2° | 179.7° |
| N9 | C10 | C11 | H4 | 126.9° | 118.4° |
| N9 | C10 | C11 | H5 | 110.0° | 118.4° |
| C11 | C10 | N9 | C13 | 174.7° | 180.0° |
| C11 | C10 | N9 | C8 | 1.7° | 0.0° |
| C10 | C11 | S12 | H4 | 118.5° | 118.5° |
| C10 | C11 | S12 | H5 | 118.4° | 118.5° |
| C10 | C11 | S12 | C8 | 10.3° | 0.0° |
| C10 | C11 | H4 | H5 | 124.4° | 123.1° |
| N9 | C13 | C14 | C15 | 177.7° | 179.9° |
| C13 | N9 | C8 | S12 | 165.8° | 180.0° |
| C13 | N9 | C8 | C1 | 12.4° | 0.2° |
| N9 | C13 | C14 | H6 | 2.3° | 0.0° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C14 | C13 | N9 | C8 | 64.1° | 90.0° |
| C13 | C14 | C15 | H7 | 179.4° | 180.0° |
| N9 | C8 | S12 | C11 | 10.7° | 0.0° |
| N9 | C8 | S12 | C1 | 178.2° | 179.8° |
| N9 | C8 | C1 | C3 | 3.6° | 0.0° |
| N9 | C8 | C1 | C2 | 177.9° | 179.8° |
| C11 | S12 | C8 | C1 | 171.1° | 179.8° |
| S12 | C11 | H4 | H5 | 124.5° | 123.0° |
| S12 | C8 | C1 | C3 | 178.5° | 179.7° |
| S12 | C8 | C1 | C2 | 0.0° | 0.0° |
| C8 | S12 | C11 | H4 | 128.8° | 118.5° |
| C8 | S12 | C11 | H5 | 108.1° | 118.5° |
| C8 | C1 | C3 | N4 | 153.5° | 76.0° |
| C8 | C1 | C3 | C2 | 178.6° | 179.8° |
| C8 | C1 | C2 | O6 | 168.3° | 179.7° |
| C8 | C1 | C2 | O5 | 13.2° | 0.3° |
| N4 | C3 | C1 | C2 | 25.1° | 103.8° |
| C3 | C1 | C2 | O6 | 10.3° | 0.0° |
| C3 | C1 | C2 | O5 | 168.2° | 180.0° |
| C1 | C2 | O6 | O5 | 178.6° | 180.0° |
| C1 | C2 | O6 | C7 | 178.8° | 180.0° |
| C2 | O6 | C7 | H1 | 180.0° | 60.0° |
| C2 | O6 | C7 | H2 | 60.0° | 180.0° |
| C2 | O6 | C7 | H3 | 60.0° | 60.0° |
| O5 | C2 | O6 | C7 | 2.6° | 0.0° |
| O6 | C7 | H1 | H2 | 120.0° | 120.0° |
| O6 | C7 | H1 | H3 | 120.0° | 120.0° |
| O6 | C7 | H2 | H3 | 120.0° | 120.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H6 | C14 | C15 | H7 | 0.5° | 0.1° |
| H9 | C20 | C21 | H10 | 0.1° | 0.0° |
| H10 | C21 | C22 | H11 | 0.1° | 0.0° |
| H11 | C22 | C23 | H12 | 0.1° | 0.0° |
| H12 | C23 | C24 | H13 | 0.5° | 0.0° |
