FXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | N1 | sing | 1.22Å | 1.22Å | |
| N1 | O3 | doub | 1.22Å | 1.38Å | |
| N1 | C26 | sing | 1.48Å | 1.40Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| O22 | C21 | doub | 1.21Å | 1.21Å | |
| BR1 | C2 | sing | 1.89Å | 1.91Å | |
| C25 | C21 | sing | 1.48Å | 1.50Å | |
| C25 | C30 | doub | 1.40Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | O20 | sing | 1.35Å | 1.44Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| O20 | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | BR2 | sing | 1.89Å | 1.89Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N8 | sing | 1.46Å | 1.47Å | |
| O17 | C9 | doub | 1.22Å | 1.23Å | |
| N8 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.48Å | 1.51Å | |
| O19 | N16 | doub | 1.22Å | 1.38Å | |
| N16 | O18 | sing | 1.22Å | 1.22Å | |
| N16 | C15 | sing | 1.48Å | 1.39Å | |
| C10 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | H1 | sing | 1.08Å | 1.08Å | |
| C29 | H2 | sing | 1.08Å | 1.08Å | |
| C30 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N1 | O3 | 118.3° | 120.0° |
| O2 | N1 | C26 | 120.8° | 120.0° |
| O3 | N1 | C26 | 120.8° | 120.0° |
| N1 | C26 | C27 | 118.4° | 120.1° |
| N1 | C26 | C25 | 122.1° | 120.1° |
| C27 | C26 | C25 | 119.4° | 119.9° |
| C26 | C27 | C28 | 120.1° | 120.1° |
| C26 | C27 | H4 | 120.0° | 119.9° |
| C26 | C25 | C21 | 122.6° | 120.2° |
| C26 | C25 | C30 | 120.3° | 119.7° |
| C27 | C28 | C29 | 120.4° | 120.3° |
| C27 | C28 | H1 | 119.8° | 119.9° |
| C28 | C27 | H4 | 119.9° | 119.9° |
| O22 | C21 | C25 | 122.5° | 120.0° |
| O22 | C21 | O20 | 119.3° | 120.0° |
| BR1 | C2 | C3 | 120.4° | 120.0° |
| BR1 | C2 | C1 | 120.4° | 120.0° |
| C21 | C25 | C30 | 117.1° | 120.1° |
| C25 | C21 | O20 | 118.2° | 120.0° |
| C25 | C30 | C29 | 120.2° | 119.8° |
| C25 | C30 | H3 | 119.9° | 120.1° |
| C28 | C29 | C30 | 119.6° | 120.2° |
| C29 | C28 | H1 | 119.8° | 119.8° |
| C28 | C29 | H2 | 120.2° | 119.9° |
| C21 | O20 | C1 | 123.8° | 117.0° |
| C3 | C2 | C1 | 119.2° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H5 | 120.0° | 119.9° |
| C2 | C1 | O20 | 117.5° | 120.1° |
| C2 | C1 | C6 | 121.0° | 119.9° |
| C3 | C4 | BR2 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.9° | 120.1° |
| C4 | C3 | H5 | 120.0° | 120.0° |
| C30 | C29 | H2 | 120.2° | 119.9° |
| C29 | C30 | H3 | 119.9° | 120.1° |
| O20 | C1 | C6 | 121.5° | 120.0° |
| C1 | C6 | C5 | 119.9° | 119.9° |
| C1 | C6 | C7 | 120.2° | 120.0° |
| BR2 | C4 | C5 | 119.5° | 120.0° |
| C4 | C5 | C6 | 119.1° | 120.1° |
| C4 | C5 | H6 | 120.5° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C6 | C5 | H6 | 120.5° | 120.0° |
| C6 | C7 | N8 | 116.0° | 109.5° |
| C6 | C7 | H7 | 107.8° | 109.4° |
| C6 | C7 | H8 | 107.8° | 109.5° |
| C7 | N8 | C9 | 129.6° | 120.0° |
| N8 | C7 | H7 | 107.8° | 109.5° |
| N8 | C7 | H8 | 107.8° | 109.5° |
| C7 | N8 | H9 | 115.2° | 120.0° |
| O17 | C9 | N8 | 122.2° | 120.0° |
| O17 | C9 | C10 | 116.1° | 120.0° |
| N8 | C9 | C10 | 121.6° | 120.0° |
| C9 | N8 | H9 | 115.2° | 120.0° |
| C9 | C10 | C15 | 124.4° | 120.2° |
| C9 | C10 | C11 | 116.8° | 120.2° |
| O19 | N16 | O18 | 121.2° | 120.0° |
| O19 | N16 | C15 | 118.3° | 120.0° |
| O18 | N16 | C15 | 120.4° | 120.0° |
| N16 | C15 | C10 | 121.4° | 120.1° |
| N16 | C15 | C14 | 118.2° | 120.1° |
| C15 | C10 | C11 | 118.7° | 119.7° |
| C10 | C15 | C14 | 120.5° | 119.8° |
| C10 | C11 | C12 | 120.5° | 119.9° |
| C10 | C11 | H10 | 119.8° | 120.0° |
| C15 | C14 | C13 | 120.5° | 120.2° |
| C15 | C14 | H13 | 119.8° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C12 | C11 | H10 | 119.7° | 120.1° |
| C11 | C12 | H11 | 120.0° | 119.9° |
| C14 | C13 | C12 | 119.8° | 120.3° |
| C14 | C13 | H12 | 120.1° | 119.8° |
| C13 | C14 | H13 | 119.7° | 119.9° |
| C13 | C12 | H11 | 120.0° | 120.0° |
| C12 | C13 | H12 | 120.1° | 119.8° |
| H7 | C7 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N1 | O3 | C26 | 179.9° | 180.0° |
| O2 | N1 | C26 | C27 | 27.8° | 173.5° |
| O2 | N1 | C26 | C25 | 152.2° | 7.1° |
| O3 | N1 | C26 | C27 | 152.0° | 6.5° |
| O3 | N1 | C26 | C25 | 28.0° | 172.9° |
| N1 | C26 | C27 | C25 | 180.0° | 179.4° |
| N1 | C26 | C27 | C28 | 180.0° | 180.0° |
| N1 | C26 | C25 | C21 | 0.5° | 0.5° |
| N1 | C26 | C25 | C30 | 179.5° | 179.8° |
| N1 | C26 | C27 | H4 | 0.0° | 0.0° |
| C26 | C27 | C28 | H4 | 180.0° | 179.9° |
| C27 | C26 | C25 | C21 | 179.6° | 180.0° |
| C27 | C26 | C25 | C30 | 0.6° | 0.8° |
| C26 | C27 | C28 | C29 | 0.4° | 0.0° |
| C26 | C27 | C28 | H1 | 179.6° | 179.7° |
| C25 | C26 | C27 | C28 | 0.0° | 0.6° |
| C26 | C25 | C21 | O22 | 58.3° | 56.2° |
| C26 | C25 | C21 | C30 | 179.0° | 179.2° |
| C26 | C25 | C21 | O20 | 122.0° | 123.8° |
| C26 | C25 | C30 | C29 | 0.7° | 0.5° |
| C26 | C25 | C30 | H3 | 179.3° | 179.4° |
| C25 | C26 | C27 | H4 | 180.0° | 179.5° |
| C27 | C28 | C29 | H1 | 180.0° | 179.8° |
| C27 | C28 | C29 | C30 | 0.3° | 0.3° |
| C27 | C28 | C29 | H2 | 179.7° | 179.8° |
| O22 | C21 | C25 | O20 | 179.7° | 179.9° |
| O22 | C21 | C25 | C30 | 122.7° | 124.6° |
| O22 | C21 | O20 | C1 | 2.6° | 0.0° |
| BR1 | C2 | C3 | C1 | 179.3° | 180.0° |
| BR1 | C2 | C3 | C4 | 179.0° | 180.0° |
| BR1 | C2 | C1 | O20 | 0.8° | 0.1° |
| BR1 | C2 | C1 | C6 | 178.5° | 179.7° |
| BR1 | C2 | C3 | H5 | 1.0° | 0.0° |
| C21 | C25 | C30 | C29 | 179.7° | 179.7° |
| C25 | C21 | O20 | C1 | 177.1° | 179.9° |
| C21 | C25 | C30 | H3 | 0.3° | 0.2° |
| C25 | C30 | C29 | C28 | 0.3° | 0.0° |
| C30 | C25 | C21 | O20 | 57.0° | 55.4° |
| C25 | C30 | C29 | H3 | 180.0° | 180.0° |
| C25 | C30 | C29 | H2 | 179.7° | 180.0° |
| C28 | C29 | C30 | H2 | 180.0° | 180.0° |
| C28 | C29 | C30 | H3 | 179.7° | 180.0° |
| C29 | C28 | C27 | H4 | 179.6° | 180.0° |
| C21 | O20 | C1 | C2 | 91.5° | 89.7° |
| C21 | O20 | C1 | C6 | 90.8° | 90.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | O20 | 178.6° | 179.9° |
| C3 | C2 | C1 | C6 | 0.9° | 0.3° |
| C2 | C3 | C4 | BR2 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | O20 | C6 | 177.7° | 179.6° |
| C2 | C1 | C6 | C5 | 1.3° | 0.6° |
| C2 | C1 | C6 | C7 | 179.6° | 179.7° |
| C1 | C2 | C3 | H5 | 179.6° | 180.0° |
| C3 | C4 | BR2 | C5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.2° |
| C3 | C4 | C5 | H6 | 179.2° | 180.0° |
| C30 | C29 | C28 | H1 | 179.7° | 180.0° |
| O20 | C1 | C6 | C5 | 178.9° | 179.8° |
| O20 | C1 | C6 | C7 | 2.8° | 0.1° |
| C1 | C6 | C5 | C4 | 1.3° | 0.6° |
| C1 | C6 | C5 | C7 | 178.3° | 179.7° |
| C1 | C6 | C7 | N8 | 147.9° | 80.0° |
| C1 | C6 | C5 | H6 | 178.7° | 179.7° |
| C1 | C6 | C7 | H7 | 91.1° | 160.0° |
| C1 | C6 | C7 | H8 | 27.0° | 40.1° |
| BR2 | C4 | C5 | C6 | 179.1° | 179.7° |
| BR2 | C4 | C3 | H5 | 0.4° | 0.1° |
| BR2 | C4 | C5 | H6 | 0.9° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 179.6° | 179.7° |
| C5 | C4 | C3 | H5 | 179.6° | 180.0° |
| C5 | C6 | C7 | N8 | 33.8° | 99.7° |
| C5 | C6 | C7 | H7 | 87.2° | 20.3° |
| C5 | C6 | C7 | H8 | 154.7° | 140.2° |
| C6 | C7 | N8 | H7 | 120.9° | 120.0° |
| C6 | C7 | N8 | H8 | 120.9° | 120.0° |
| C6 | C7 | N8 | C9 | 87.1° | 180.0° |
| C7 | C6 | C5 | H6 | 0.4° | 0.0° |
| C6 | C7 | H7 | H8 | 117.0° | 120.0° |
| C6 | C7 | N8 | H9 | 92.9° | 0.0° |
| C7 | N8 | C9 | O17 | 0.5° | 0.0° |
| C7 | N8 | C9 | H9 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 176.4° | 180.0° |
| N8 | C7 | H7 | H8 | 117.1° | 120.1° |
| O17 | C9 | N8 | C10 | 176.9° | 180.0° |
| O17 | C9 | C10 | C15 | 61.5° | 52.5° |
| O17 | C9 | C10 | C11 | 114.6° | 127.8° |
| O17 | C9 | N8 | H9 | 179.5° | 180.0° |
| N8 | C9 | C10 | C15 | 121.4° | 127.5° |
| N8 | C9 | C10 | C11 | 62.4° | 52.2° |
| C9 | N8 | C7 | H7 | 33.8° | 60.0° |
| C9 | N8 | C7 | H8 | 152.0° | 60.0° |
| C9 | C10 | C15 | N16 | 3.8° | 0.0° |
| C9 | C10 | C15 | C11 | 176.1° | 179.7° |
| C9 | C10 | C15 | C14 | 177.8° | 180.0° |
| C9 | C10 | C11 | C12 | 178.1° | 179.9° |
| C10 | C9 | N8 | H9 | 3.6° | 0.0° |
| C9 | C10 | C11 | H10 | 1.9° | 0.1° |
| O19 | N16 | O18 | C15 | 179.3° | 180.0° |
| O19 | N16 | C15 | C10 | 36.1° | 7.1° |
| O19 | N16 | C15 | C14 | 142.4° | 172.9° |
| O18 | N16 | C15 | C10 | 144.6° | 173.0° |
| O18 | N16 | C15 | C14 | 36.9° | 7.1° |
| N16 | C15 | C10 | C14 | 178.4° | 180.0° |
| N16 | C15 | C10 | C11 | 179.9° | 179.7° |
| N16 | C15 | C14 | C13 | 179.6° | 180.0° |
| N16 | C15 | C14 | H13 | 0.4° | 0.1° |
| C15 | C10 | C11 | C12 | 1.7° | 0.2° |
| C10 | C15 | C14 | C13 | 1.1° | 0.0° |
| C15 | C10 | C11 | H10 | 178.3° | 179.6° |
| C10 | C15 | C14 | H13 | 178.9° | 179.9° |
| C11 | C10 | C15 | C14 | 1.7° | 0.3° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.2° | 0.1° |
| C10 | C11 | C12 | H11 | 178.8° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.6° | 0.3° |
| C15 | C14 | C13 | H12 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.4° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 179.4° | 180.0° |
| C14 | C13 | C12 | H12 | 180.0° | 179.6° |
| C14 | C13 | C12 | H11 | 179.4° | 179.7° |
| C13 | C12 | C11 | H10 | 178.8° | 179.9° |
| C12 | C13 | C14 | H13 | 179.4° | 179.7° |
| H1 | C28 | C29 | H2 | 0.3° | 0.0° |
| H1 | C28 | C27 | H4 | 0.4° | 0.2° |
| H2 | C29 | C30 | H3 | 0.3° | 0.0° |
| H7 | C7 | N8 | H9 | 146.2° | 120.0° |
| H8 | C7 | N8 | H9 | 28.0° | 120.0° |
| H10 | C11 | C12 | H11 | 1.2° | 0.1° |
| H11 | C12 | C13 | H12 | 0.6° | 0.1° |
| H12 | C13 | C14 | H13 | 0.6° | 0.1° |
