30H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.34Å | Aromatic |
| O10 | S8 | doub | 1.42Å | 1.44Å | |
| C6 | C2 | sing | 1.53Å | 1.52Å | |
| O9 | S8 | doub | 1.42Å | 1.44Å | |
| N16 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N7 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| S8 | N7 | sing | 1.66Å | 1.53Å | |
| S8 | C18 | sing | 1.76Å | 1.60Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| N7 | C11 | sing | 1.47Å | 1.46Å | |
| C1 | N3 | sing | 1.35Å | 1.33Å | |
| C1 | O4 | doub | 1.21Å | 1.22Å | |
| N3 | O5 | sing | 1.42Å | 1.39Å | |
| C18 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.51Å | 1.51Å | |
| C21 | F24 | sing | 1.35Å | 1.34Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 119.8° | 119.2° |
| C14 | C13 | C12 | 118.4° | 118.4° |
| C14 | C13 | H6 | 120.8° | 120.8° |
| C13 | C14 | H7 | 120.1° | 120.4° |
| C14 | C15 | N16 | 120.5° | 120.7° |
| C15 | C14 | H7 | 120.1° | 120.5° |
| C14 | C15 | H8 | 119.7° | 119.6° |
| C13 | C12 | C17 | 119.4° | 119.1° |
| C13 | C12 | C11 | 122.2° | 120.4° |
| C12 | C13 | H6 | 120.8° | 120.7° |
| C15 | N16 | C17 | 120.9° | 121.8° |
| N16 | C15 | H8 | 119.7° | 119.7° |
| O10 | S8 | O9 | 109.0° | 123.1° |
| O10 | S8 | N7 | 110.0° | 106.4° |
| O10 | S8 | C18 | 109.9° | 106.4° |
| C6 | C2 | N7 | 111.6° | 109.5° |
| C6 | C2 | C1 | 108.9° | 109.4° |
| C2 | C6 | H1 | 109.5° | 109.4° |
| C2 | C6 | H2 | 109.4° | 109.5° |
| C2 | C6 | H3 | 109.5° | 109.5° |
| C6 | C2 | H11 | 107.6° | 109.5° |
| O9 | S8 | N7 | 111.7° | 106.4° |
| O9 | S8 | C18 | 109.8° | 106.4° |
| N16 | C17 | C12 | 121.0° | 120.8° |
| N16 | C17 | H9 | 119.5° | 119.6° |
| N7 | C2 | C1 | 112.5° | 109.5° |
| C2 | N7 | S8 | 122.4° | 120.0° |
| C2 | N7 | C11 | 114.3° | 120.0° |
| N7 | C2 | H11 | 108.3° | 109.5° |
| C2 | C1 | N3 | 117.0° | 120.0° |
| C2 | C1 | O4 | 121.3° | 120.0° |
| C1 | C2 | H11 | 107.8° | 109.5° |
| N7 | S8 | C18 | 106.4° | 107.2° |
| S8 | N7 | C11 | 123.2° | 120.0° |
| S8 | C18 | C23 | 120.5° | 120.0° |
| S8 | C18 | C19 | 119.6° | 120.0° |
| C17 | C12 | C11 | 118.4° | 120.4° |
| C12 | C17 | H9 | 119.5° | 119.6° |
| C12 | C11 | N7 | 116.1° | 109.5° |
| C12 | C11 | H4 | 107.8° | 109.5° |
| C12 | C11 | H5 | 107.8° | 109.5° |
| N7 | C11 | H4 | 107.8° | 109.5° |
| N7 | C11 | H5 | 107.8° | 109.5° |
| N3 | C1 | O4 | 121.7° | 120.0° |
| C1 | N3 | O5 | 119.2° | 120.0° |
| C1 | N3 | H12 | 120.4° | 119.9° |
| O5 | N3 | H12 | 120.4° | 120.1° |
| N3 | O5 | H13 | 109.5° | 114.0° |
| C23 | C18 | C19 | 119.9° | 120.0° |
| C18 | C23 | C22 | 119.8° | 120.0° |
| C18 | C23 | H15 | 120.1° | 119.9° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | H10 | 119.9° | 120.0° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | H14 | 120.0° | 120.0° |
| C22 | C23 | H15 | 120.1° | 120.0° |
| C19 | C20 | C21 | 119.9° | 119.9° |
| C19 | C20 | C25 | 120.2° | 120.0° |
| C20 | C19 | H10 | 119.9° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.0° |
| C22 | C21 | F24 | 120.3° | 120.0° |
| C21 | C22 | H14 | 120.0° | 120.0° |
| C21 | C20 | C25 | 119.9° | 120.1° |
| C20 | C21 | F24 | 119.5° | 120.0° |
| C20 | C25 | H16 | 109.5° | 109.5° |
| C20 | C25 | H17 | 109.5° | 109.5° |
| C20 | C25 | H18 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.4° |
| H1 | C6 | H3 | 109.5° | 109.4° |
| H2 | C6 | H3 | 109.5° | 109.6° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H16 | C25 | H17 | 109.4° | 109.4° |
| H16 | C25 | H18 | 109.4° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 0.1° | 0.0° |
| C14 | C13 | C12 | C17 | 0.6° | 0.0° |
| C14 | C13 | C12 | C11 | 179.8° | 179.7° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C15 | N16 | H8 | 180.0° | 179.9° |
| C14 | C15 | N16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C13 | H6 | 179.7° | 180.0° |
| C13 | C12 | C17 | N16 | 0.6° | 0.1° |
| C13 | C12 | C17 | C11 | 179.3° | 179.7° |
| C13 | C12 | C11 | N7 | 37.8° | 97.0° |
| C13 | C12 | C11 | H4 | 158.8° | 23.0° |
| C13 | C12 | C11 | H5 | 83.2° | 143.0° |
| C12 | C13 | C14 | H7 | 179.7° | 180.0° |
| C13 | C12 | C17 | H9 | 179.4° | 179.7° |
| C15 | N16 | C17 | C12 | 0.3° | 0.1° |
| N16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C15 | N16 | C17 | H9 | 179.7° | 179.7° |
| O10 | S8 | O9 | N7 | 121.8° | 122.9° |
| O10 | S8 | O9 | C18 | 120.4° | 123.0° |
| O10 | S8 | N7 | C2 | 15.6° | 156.4° |
| O10 | S8 | N7 | C18 | 119.0° | 113.6° |
| O10 | S8 | N7 | C11 | 168.9° | 23.5° |
| O10 | S8 | C18 | C23 | 23.2° | 23.6° |
| O10 | S8 | C18 | C19 | 156.7° | 156.2° |
| C6 | C2 | N7 | C1 | 122.7° | 120.0° |
| C6 | C2 | N7 | H11 | 118.3° | 120.0° |
| C6 | C2 | C1 | H11 | 116.5° | 120.0° |
| C6 | C2 | N7 | S8 | 138.2° | 127.4° |
| C6 | C2 | N7 | C11 | 45.9° | 52.6° |
| C6 | C2 | C1 | N3 | 125.2° | 46.3° |
| C6 | C2 | C1 | O4 | 54.6° | 133.6° |
| C2 | C6 | H1 | H2 | 120.0° | 120.0° |
| C2 | C6 | H1 | H3 | 120.0° | 120.0° |
| C2 | C6 | H2 | H3 | 120.0° | 120.1° |
| O9 | S8 | N7 | C2 | 136.7° | 23.6° |
| O9 | S8 | N7 | C18 | 119.8° | 113.6° |
| O9 | S8 | N7 | C11 | 47.7° | 156.4° |
| O9 | S8 | C18 | C23 | 143.1° | 156.4° |
| O9 | S8 | C18 | C19 | 36.8° | 23.3° |
| N16 | C17 | C12 | H9 | 180.0° | 179.8° |
| N16 | C17 | C12 | C11 | 179.8° | 179.7° |
| C17 | N16 | C15 | H8 | 180.0° | 179.9° |
| N7 | C2 | C1 | H11 | 119.3° | 120.0° |
| C2 | N7 | S8 | C11 | 175.6° | 180.0° |
| C2 | N7 | S8 | C18 | 103.5° | 90.0° |
| C2 | N7 | C11 | C12 | 118.0° | 72.3° |
| N7 | C2 | C1 | N3 | 110.6° | 166.3° |
| N7 | C2 | C1 | O4 | 69.6° | 13.6° |
| N7 | C2 | C6 | H1 | 180.0° | 66.8° |
| N7 | C2 | C6 | H2 | 60.0° | 173.2° |
| N7 | C2 | C6 | H3 | 60.0° | 53.1° |
| C2 | N7 | C11 | H4 | 121.1° | 47.8° |
| C2 | N7 | C11 | H5 | 3.0° | 167.7° |
| C1 | C2 | N7 | S8 | 99.1° | 112.6° |
| C1 | C2 | N7 | C11 | 76.8° | 67.4° |
| C2 | C1 | N3 | O4 | 179.8° | 179.9° |
| C2 | C1 | N3 | O5 | 160.6° | 180.0° |
| C1 | C2 | C6 | H1 | 55.2° | 173.2° |
| C1 | C2 | C6 | H2 | 64.8° | 53.3° |
| C1 | C2 | C6 | H3 | 175.2° | 66.9° |
| C2 | C1 | N3 | H12 | 19.4° | 0.1° |
| S8 | N7 | C11 | C12 | 66.2° | 107.7° |
| N7 | S8 | C18 | C23 | 95.9° | 90.0° |
| N7 | S8 | C18 | C19 | 84.2° | 90.3° |
| S8 | N7 | C11 | H4 | 54.8° | 132.2° |
| S8 | N7 | C11 | H5 | 172.9° | 12.3° |
| S8 | N7 | C2 | H11 | 19.9° | 7.4° |
| C18 | S8 | N7 | C11 | 72.1° | 90.0° |
| S8 | C18 | C23 | C19 | 180.0° | 179.8° |
| S8 | C18 | C23 | C22 | 179.6° | 179.7° |
| S8 | C18 | C19 | C20 | 179.7° | 179.7° |
| S8 | C18 | C19 | H10 | 0.4° | 0.2° |
| S8 | C18 | C23 | H15 | 0.4° | 0.3° |
| C17 | C12 | C11 | N7 | 143.0° | 82.7° |
| C17 | C12 | C11 | H4 | 22.0° | 157.3° |
| C17 | C12 | C11 | H5 | 96.1° | 37.3° |
| C17 | C12 | C13 | H6 | 179.4° | 180.0° |
| C12 | C11 | N7 | H4 | 121.0° | 120.1° |
| C12 | C11 | N7 | H5 | 120.9° | 120.0° |
| C12 | C11 | H4 | H5 | 117.0° | 120.0° |
| C11 | C12 | C13 | H6 | 0.2° | 0.3° |
| C11 | C12 | C17 | H9 | 0.1° | 0.0° |
| N7 | C11 | H4 | H5 | 117.0° | 119.9° |
| C11 | N7 | C2 | H11 | 164.2° | 172.6° |
| C1 | N3 | O5 | H12 | 180.0° | 179.9° |
| N3 | C1 | C2 | H11 | 8.7° | 73.7° |
| C1 | N3 | O5 | H13 | 8.8° | 180.0° |
| O4 | C1 | N3 | O5 | 19.2° | 0.1° |
| O4 | C1 | C2 | H11 | 171.0° | 106.4° |
| O4 | C1 | N3 | H12 | 160.9° | 180.0° |
| C18 | C23 | C22 | H15 | 180.0° | 179.9° |
| C23 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C23 | C22 | C21 | 0.4° | 0.0° |
| C23 | C18 | C19 | H10 | 179.6° | 180.0° |
| C18 | C23 | C22 | H14 | 179.6° | 180.0° |
| C19 | C18 | C23 | C22 | 0.5° | 0.0° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | C25 | 179.9° | 180.0° |
| C19 | C18 | C23 | H15 | 179.5° | 179.9° |
| C23 | C22 | C21 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C23 | C22 | C21 | F24 | 179.7° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | C25 | 179.9° | 179.9° |
| C19 | C20 | C21 | F24 | 179.8° | 180.0° |
| C19 | C20 | C25 | H16 | 90.1° | 90.0° |
| C19 | C20 | C25 | H17 | 149.9° | 150.0° |
| C19 | C20 | C25 | H18 | 29.9° | 30.0° |
| C22 | C21 | C20 | F24 | 179.9° | 180.0° |
| C22 | C21 | C20 | C25 | 180.0° | 180.0° |
| C21 | C22 | C23 | H15 | 179.6° | 179.9° |
| C21 | C20 | C19 | H10 | 179.8° | 180.0° |
| C20 | C21 | C22 | H14 | 179.8° | 180.0° |
| C21 | C20 | C25 | H16 | 90.1° | 90.0° |
| C21 | C20 | C25 | H17 | 29.9° | 30.0° |
| C21 | C20 | C25 | H18 | 150.0° | 150.0° |
| C25 | C20 | C21 | F24 | 0.1° | 0.0° |
| C25 | C20 | C19 | H10 | 0.1° | 0.0° |
| C20 | C25 | H16 | H17 | 120.0° | 120.0° |
| C20 | C25 | H16 | H18 | 120.0° | 120.1° |
| C20 | C25 | H17 | H18 | 120.0° | 120.0° |
| F24 | C21 | C22 | H14 | 0.3° | 0.0° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H1 | C6 | C2 | H11 | 61.3° | 53.2° |
| H2 | C6 | C2 | H11 | 178.7° | 66.7° |
| H3 | C6 | C2 | H11 | 58.7° | 173.1° |
| H6 | C13 | C14 | H7 | 0.3° | 0.0° |
| H7 | C14 | C15 | H8 | 0.0° | 0.1° |
| H12 | N3 | O5 | H13 | 171.2° | 0.0° |
| H14 | C22 | C23 | H15 | 0.4° | 0.1° |
| H16 | C25 | H17 | H18 | 119.9° | 120.0° |
