2FB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N3 | doub | 1.28Å | 1.29Å | Aromatic |
| C2 | S6 | sing | 1.71Å | 1.71Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.49Å | 1.47Å | |
| C5 | S6 | sing | 1.71Å | 1.69Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N8 | sing | 1.47Å | 1.47Å | |
| C7 | C11 | sing | 1.51Å | 1.52Å | |
| C7 | C19 | sing | 1.51Å | 1.53Å | |
| N8 | C9 | doub | 1.30Å | 1.30Å | |
| C9 | N10 | sing | 1.38Å | 1.37Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | O17 | sing | 1.36Å | 1.35Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| O17 | C18 | sing | 1.43Å | 1.44Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.48Å | 1.49Å | |
| C25 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | N27 | sing | 1.32Å | 1.33Å | Aromatic |
| N27 | C28 | doub | 1.32Å | 1.33Å | Aromatic |
| C28 | N29 | sing | 1.32Å | 1.33Å | Aromatic |
| N29 | C30 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 124.6° | 124.8° |
| C1 | C2 | S6 | 125.0° | 124.8° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| N3 | C2 | S6 | 110.4° | 110.5° |
| C2 | N3 | C4 | 115.1° | 116.5° |
| C2 | S6 | C5 | 91.9° | 90.9° |
| N3 | C4 | C5 | 114.0° | 112.5° |
| N3 | C4 | C9 | 138.7° | 139.6° |
| C5 | C4 | C9 | 107.3° | 108.0° |
| C4 | C5 | S6 | 108.6° | 109.6° |
| C4 | C5 | C7 | 108.7° | 106.7° |
| C4 | C9 | N8 | 110.6° | 111.1° |
| C4 | C9 | N10 | 123.3° | 124.5° |
| S6 | C5 | C7 | 142.6° | 143.7° |
| C5 | C7 | N8 | 102.8° | 105.5° |
| C5 | C7 | C11 | 111.2° | 110.2° |
| C5 | C7 | C19 | 109.1° | 110.2° |
| N8 | C7 | C11 | 109.1° | 110.3° |
| N8 | C7 | C19 | 112.0° | 110.2° |
| C7 | N8 | C9 | 110.5° | 108.7° |
| C11 | C7 | C19 | 112.1° | 110.3° |
| C7 | C11 | C12 | 122.2° | 120.0° |
| C7 | C11 | C16 | 118.8° | 119.9° |
| C7 | C19 | C20 | 122.2° | 119.9° |
| C7 | C19 | C24 | 119.2° | 119.9° |
| N8 | C9 | N10 | 126.1° | 124.4° |
| C9 | N10 | H101 | 120.0° | 120.0° |
| C9 | N10 | H102 | 120.0° | 120.1° |
| C12 | C11 | C16 | 119.0° | 120.1° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C11 | C16 | C15 | 121.7° | 120.0° |
| C11 | C16 | H16 | 119.1° | 120.0° |
| C12 | C13 | C14 | 120.5° | 119.9° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.1° |
| C13 | C14 | C15 | 119.7° | 119.9° |
| C13 | C14 | O17 | 119.0° | 120.1° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C15 | C14 | O17 | 121.1° | 120.0° |
| C14 | C15 | C16 | 118.8° | 120.0° |
| C14 | C15 | H15 | 120.6° | 120.1° |
| C14 | O17 | C18 | 121.1° | 117.1° |
| C15 | C16 | H16 | 119.2° | 120.0° |
| C16 | C15 | H15 | 120.6° | 120.0° |
| O17 | C18 | H181 | 109.5° | 109.5° |
| O17 | C18 | H182 | 109.5° | 109.5° |
| O17 | C18 | H183 | 109.5° | 109.4° |
| C20 | C19 | C24 | 118.5° | 120.1° |
| C19 | C20 | C21 | 121.0° | 120.2° |
| C19 | C20 | H20 | 119.5° | 119.9° |
| C19 | C24 | C23 | 121.2° | 119.8° |
| C19 | C24 | H24 | 119.4° | 120.1° |
| C20 | C21 | C22 | 120.2° | 120.1° |
| C21 | C20 | H20 | 119.5° | 119.9° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| C21 | C22 | C23 | 119.3° | 119.9° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 120.3° | 120.1° |
| C22 | C23 | C24 | 119.6° | 119.8° |
| C22 | C23 | C25 | 120.4° | 120.1° |
| C23 | C22 | H22 | 120.4° | 120.0° |
| C24 | C23 | C25 | 119.5° | 120.1° |
| C23 | C24 | H24 | 119.4° | 120.1° |
| C23 | C25 | C26 | 120.3° | 120.9° |
| C23 | C25 | C30 | 122.5° | 120.9° |
| C26 | C25 | C30 | 117.0° | 118.2° |
| C25 | C26 | N27 | 119.9° | 119.0° |
| C25 | C26 | H26 | 120.1° | 120.5° |
| C25 | C30 | N29 | 119.3° | 118.9° |
| C25 | C30 | H30 | 120.3° | 120.5° |
| C26 | N27 | C28 | 120.9° | 121.0° |
| N27 | C26 | H26 | 120.0° | 120.5° |
| N27 | C28 | N29 | 120.9° | 122.0° |
| N27 | C28 | H28 | 119.5° | 119.0° |
| C28 | N29 | C30 | 121.9° | 121.0° |
| N29 | C28 | H28 | 119.5° | 119.1° |
| N29 | C30 | H30 | 120.4° | 120.6° |
| H11C | C1 | H12C | 109.4° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.4° |
| H101 | N10 | H102 | 120.0° | 119.9° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | S6 | 179.2° | 179.8° |
| C1 | C2 | N3 | C4 | 180.0° | 180.0° |
| C1 | C2 | S6 | C5 | 179.7° | 179.9° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.1° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | C9 | 179.6° | 180.0° |
| N3 | C2 | S6 | C5 | 1.1° | 0.3° |
| N3 | C2 | C1 | H11C | 0.0° | 90.0° |
| N3 | C2 | C1 | H12C | 120.0° | 150.0° |
| N3 | C2 | C1 | H13C | 120.0° | 30.0° |
| S6 | C2 | N3 | C4 | 0.9° | 0.2° |
| C2 | S6 | C5 | C4 | 1.1° | 0.3° |
| C2 | S6 | C5 | C7 | 179.2° | 179.9° |
| S6 | C2 | C1 | H11C | 179.0° | 90.2° |
| S6 | C2 | C1 | H12C | 59.0° | 29.8° |
| S6 | C2 | C1 | H13C | 60.9° | 149.7° |
| N3 | C4 | C5 | C9 | 179.8° | 180.0° |
| N3 | C4 | C5 | S6 | 0.8° | 0.3° |
| N3 | C4 | C5 | C7 | 179.3° | 180.0° |
| N3 | C4 | C9 | N8 | 179.9° | 180.0° |
| N3 | C4 | C9 | N10 | 1.9° | 0.0° |
| C4 | C5 | S6 | C7 | 179.8° | 179.6° |
| C4 | C5 | C7 | N8 | 0.8° | 0.0° |
| C4 | C5 | C7 | C11 | 115.8° | 119.0° |
| C4 | C5 | C7 | C19 | 120.0° | 119.0° |
| C5 | C4 | C9 | N8 | 0.2° | 0.0° |
| C5 | C4 | C9 | N10 | 178.4° | 180.0° |
| C9 | C4 | C5 | S6 | 179.4° | 179.7° |
| C9 | C4 | C5 | C7 | 0.4° | 0.0° |
| C4 | C9 | N8 | C7 | 0.8° | 0.0° |
| C4 | C9 | N8 | N10 | 178.1° | 180.0° |
| C4 | C9 | N10 | H101 | 177.8° | 0.0° |
| C4 | C9 | N10 | H102 | 2.2° | 180.0° |
| S6 | C5 | C7 | N8 | 178.9° | 179.6° |
| S6 | C5 | C7 | C11 | 64.4° | 60.6° |
| S6 | C5 | C7 | C19 | 59.8° | 61.4° |
| C5 | C7 | N8 | C11 | 118.2° | 119.0° |
| C5 | C7 | N8 | C19 | 117.0° | 119.0° |
| C5 | C7 | C11 | C19 | 122.5° | 121.9° |
| C5 | C7 | N8 | C9 | 1.0° | 0.0° |
| C5 | C7 | C11 | C12 | 29.4° | 89.3° |
| C5 | C7 | C11 | C16 | 148.1° | 90.5° |
| C5 | C7 | C19 | C20 | 106.0° | 30.0° |
| C5 | C7 | C19 | C24 | 70.1° | 149.7° |
| N8 | C7 | C11 | C19 | 124.7° | 122.0° |
| C7 | N8 | C9 | N10 | 178.9° | 180.0° |
| N8 | C7 | C11 | C12 | 142.2° | 26.8° |
| N8 | C7 | C11 | C16 | 35.3° | 153.4° |
| N8 | C7 | C19 | C20 | 140.8° | 146.1° |
| N8 | C7 | C19 | C24 | 43.1° | 33.6° |
| C11 | C7 | N8 | C9 | 117.2° | 119.0° |
| C7 | C11 | C12 | C16 | 177.5° | 179.8° |
| C7 | C11 | C12 | C13 | 179.4° | 180.0° |
| C7 | C11 | C16 | C15 | 178.9° | 179.7° |
| C11 | C7 | C19 | C20 | 17.7° | 91.9° |
| C11 | C7 | C19 | C24 | 166.2° | 88.3° |
| C7 | C11 | C12 | H12 | 0.6° | 0.0° |
| C7 | C11 | C16 | H16 | 1.1° | 0.1° |
| C19 | C7 | N8 | C9 | 118.0° | 119.0° |
| C19 | C7 | C11 | C12 | 93.1° | 148.8° |
| C19 | C7 | C11 | C16 | 89.4° | 31.5° |
| C7 | C19 | C20 | C24 | 176.1° | 179.8° |
| C7 | C19 | C20 | C21 | 179.3° | 180.0° |
| C7 | C19 | C24 | C23 | 179.1° | 179.7° |
| C7 | C19 | C20 | H20 | 0.7° | 0.0° |
| C7 | C19 | C24 | H24 | 0.9° | 0.0° |
| N8 | C9 | N10 | H101 | 0.0° | 179.9° |
| N8 | C9 | N10 | H102 | 180.0° | 0.1° |
| C9 | N10 | H101 | H102 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 5.4° | 0.0° |
| C12 | C11 | C16 | C15 | 1.3° | 0.5° |
| C12 | C11 | C16 | H16 | 178.7° | 179.7° |
| C11 | C12 | C13 | H13 | 174.6° | 180.0° |
| C16 | C11 | C12 | C13 | 3.1° | 0.3° |
| C11 | C16 | C15 | C14 | 1.8° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C11 | C12 | H12 | 176.9° | 179.8° |
| C11 | C16 | C15 | H15 | 178.2° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 5.8° | 0.0° |
| C12 | C13 | C14 | O17 | 179.1° | 179.9° |
| C13 | C14 | C15 | O17 | 175.0° | 179.9° |
| C13 | C14 | C15 | C16 | 4.0° | 0.3° |
| C13 | C14 | O17 | C18 | 155.7° | 180.0° |
| C14 | C13 | C12 | H12 | 174.6° | 180.0° |
| C13 | C14 | C15 | H15 | 176.0° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | O17 | C18 | 29.3° | 0.1° |
| C14 | C15 | C16 | H16 | 178.2° | 179.7° |
| C15 | C14 | C13 | H13 | 174.2° | 179.9° |
| O17 | C14 | C15 | C16 | 178.9° | 179.8° |
| O17 | C14 | C13 | H13 | 0.9° | 0.0° |
| O17 | C14 | C15 | H15 | 1.1° | 0.1° |
| C14 | O17 | C18 | H181 | 180.0° | 180.0° |
| C14 | O17 | C18 | H182 | 60.0° | 59.9° |
| C14 | O17 | C18 | H183 | 60.0° | 60.0° |
| O17 | C18 | H181 | H182 | 120.0° | 120.0° |
| O17 | C18 | H181 | H183 | 120.0° | 120.0° |
| O17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 2.1° | 0.0° |
| C20 | C19 | C24 | C23 | 4.7° | 0.5° |
| C20 | C19 | C24 | H24 | 175.3° | 179.7° |
| C19 | C20 | C21 | H21 | 177.9° | 180.0° |
| C24 | C19 | C20 | C21 | 3.1° | 0.3° |
| C19 | C24 | C23 | C22 | 5.2° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.8° |
| C19 | C24 | C23 | C25 | 177.6° | 179.7° |
| C24 | C19 | C20 | H20 | 176.9° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 2.5° | 0.0° |
| C20 | C21 | C22 | H22 | 177.5° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 4.0° | 0.3° |
| C21 | C22 | C23 | C25 | 176.3° | 180.0° |
| C22 | C21 | C20 | H20 | 177.9° | 180.0° |
| C22 | C23 | C24 | C25 | 172.4° | 179.7° |
| C22 | C23 | C25 | C26 | 41.9° | 0.0° |
| C22 | C23 | C25 | C30 | 142.6° | 179.7° |
| C22 | C23 | C24 | H24 | 174.8° | 179.7° |
| C23 | C22 | C21 | H21 | 177.5° | 180.0° |
| C24 | C23 | C25 | C26 | 130.5° | 179.7° |
| C24 | C23 | C25 | C30 | 45.1° | 0.0° |
| C24 | C23 | C22 | H22 | 176.0° | 179.8° |
| C23 | C25 | C26 | C30 | 175.8° | 179.7° |
| C23 | C25 | C26 | N27 | 175.9° | 180.0° |
| C23 | C25 | C30 | N29 | 175.5° | 179.7° |
| C25 | C23 | C24 | H24 | 2.4° | 0.0° |
| C25 | C23 | C22 | H22 | 3.7° | 0.0° |
| C23 | C25 | C26 | H26 | 4.1° | 0.1° |
| C23 | C25 | C30 | H30 | 4.5° | 0.0° |
| C25 | C26 | N27 | H26 | 180.0° | 179.9° |
| C25 | C26 | N27 | C28 | 0.7° | 0.1° |
| C26 | C25 | C30 | N29 | 0.2° | 0.5° |
| C26 | C25 | C30 | H30 | 179.8° | 179.7° |
| C30 | C25 | C26 | N27 | 0.2° | 0.3° |
| C25 | C30 | N29 | C28 | 1.4° | 0.5° |
| C25 | C30 | N29 | H30 | 180.0° | 179.8° |
| C30 | C25 | C26 | H26 | 179.8° | 179.8° |
| C26 | N27 | C28 | N29 | 1.9° | 0.1° |
| C26 | N27 | C28 | H28 | 178.1° | 179.9° |
| N27 | C28 | N29 | H28 | 180.0° | 180.0° |
| N27 | C28 | N29 | C30 | 2.4° | 0.3° |
| C28 | N27 | C26 | H26 | 179.3° | 180.0° |
| C28 | N29 | C30 | H30 | 178.6° | 179.7° |
| C30 | N29 | C28 | H28 | 177.7° | 179.7° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 5.4° | 0.0° |
| H16 | C16 | C15 | H15 | 1.8° | 0.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 2.1° | 0.1° |
| H21 | C21 | C22 | H22 | 2.5° | 0.1° |
