FXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | S7 | sing | 1.76Å | 1.78Å | |
| C10 | C11 | sing | 1.48Å | 1.51Å | |
| C10 | N9 | sing | 1.35Å | 1.37Å | |
| C10 | O12 | doub | 1.22Å | 1.23Å | |
| C11 | C13 | doub | 1.40Å | 1.48Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.47Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.48Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.48Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.48Å | Aromatic |
| C15 | N18 | sing | 1.40Å | 1.45Å | |
| C16 | C17 | doub | 1.38Å | 1.48Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.47Å | |
| N18 | C21 | sing | 1.36Å | 1.39Å | |
| C19 | C20 | sing | 1.41Å | 1.50Å | |
| C19 | O22 | doub | 1.22Å | 1.24Å | |
| C20 | C23 | doub | 1.36Å | 1.43Å | |
| C21 | C24 | doub | 1.35Å | 1.44Å | |
| C24 | C23 | sing | 1.40Å | 1.45Å | |
| C27 | C26 | doub | 1.38Å | 1.45Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | N9 | sing | 1.40Å | 1.39Å | |
| C5 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
| S7 | N8 | sing | 1.66Å | 1.66Å | |
| S7 | O32 | doub | 1.42Å | 1.44Å | |
| S7 | O33 | doub | 1.42Å | 1.44Å | |
| N8 | C25 | sing | 1.39Å | 1.41Å | |
| C25 | C26 | sing | 1.39Å | 1.47Å | Aromatic |
| C25 | N30 | doub | 1.32Å | 1.42Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.46Å | Aromatic |
| C28 | CL31 | sing | 1.74Å | 1.85Å | |
| C29 | N30 | sing | 1.32Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.1° |
| C1 | C2 | C3 | 117.8° | 120.1° |
| C2 | C1 | H1 | 119.6° | 119.9° |
| C1 | C2 | H2 | 121.1° | 120.0° |
| C1 | C6 | C5 | 120.7° | 120.1° |
| C6 | C1 | H1 | 119.6° | 119.9° |
| C1 | C6 | H6 | 119.7° | 119.9° |
| C2 | C3 | C4 | 121.5° | 119.9° |
| C2 | C3 | S7 | 120.9° | 120.0° |
| C3 | C2 | H2 | 121.1° | 120.0° |
| C4 | C3 | S7 | 117.5° | 120.1° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C3 | C4 | N9 | 122.6° | 120.1° |
| C3 | S7 | N8 | 112.8° | 107.2° |
| C3 | S7 | O32 | 105.3° | 106.4° |
| C3 | S7 | O33 | 106.4° | 106.4° |
| C11 | C10 | N9 | 115.7° | 120.0° |
| C11 | C10 | O12 | 121.8° | 120.0° |
| C10 | C11 | C13 | 120.1° | 120.1° |
| C10 | C11 | C17 | 121.4° | 120.1° |
| N9 | C10 | O12 | 122.4° | 120.0° |
| C10 | N9 | C4 | 126.5° | 120.0° |
| C10 | N9 | HN9 | 116.7° | 120.1° |
| C13 | C11 | C17 | 118.5° | 119.8° |
| C11 | C13 | C14 | 120.3° | 120.0° |
| C11 | C13 | H13 | 119.8° | 120.0° |
| C11 | C17 | C16 | 121.2° | 119.9° |
| C11 | C17 | H17 | 119.4° | 120.1° |
| C13 | C14 | C15 | 121.3° | 120.1° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 119.4° | 120.0° |
| C14 | C15 | C16 | 118.1° | 120.2° |
| C14 | C15 | N18 | 119.5° | 119.9° |
| C15 | C14 | H14 | 119.3° | 120.0° |
| C16 | C15 | N18 | 122.2° | 119.9° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C15 | C16 | H16 | 119.7° | 119.9° |
| C15 | N18 | C19 | 118.2° | 119.6° |
| C15 | N18 | C21 | 120.5° | 119.6° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C16 | C17 | H17 | 119.4° | 120.0° |
| C19 | N18 | C21 | 121.1° | 120.7° |
| N18 | C19 | C20 | 120.9° | 120.0° |
| N18 | C19 | O22 | 119.8° | 120.0° |
| N18 | C21 | C24 | 117.5° | 120.7° |
| N18 | C21 | H21 | 121.3° | 119.7° |
| C20 | C19 | O22 | 119.3° | 120.0° |
| C19 | C20 | C23 | 117.0° | 119.4° |
| C19 | C20 | H20 | 121.5° | 120.3° |
| C20 | C23 | C24 | 119.0° | 119.3° |
| C23 | C20 | H20 | 121.5° | 120.3° |
| C20 | C23 | H23 | 120.5° | 120.4° |
| C21 | C24 | C23 | 124.5° | 119.9° |
| C24 | C21 | H21 | 121.3° | 119.7° |
| C21 | C24 | H24 | 117.8° | 120.0° |
| C23 | C24 | H24 | 117.8° | 120.1° |
| C24 | C23 | H23 | 120.5° | 120.3° |
| C26 | C27 | C28 | 122.2° | 118.5° |
| C27 | C26 | C25 | 115.4° | 119.1° |
| C26 | C27 | H27 | 118.9° | 120.7° |
| C27 | C26 | H26 | 122.3° | 120.5° |
| C27 | C28 | C29 | 120.1° | 119.3° |
| C27 | C28 | CL31 | 122.2° | 120.4° |
| C28 | C27 | H27 | 118.9° | 120.8° |
| C5 | C4 | N9 | 116.9° | 120.1° |
| C4 | C5 | C6 | 118.7° | 119.9° |
| C4 | C5 | H5 | 120.7° | 120.0° |
| C4 | N9 | HN9 | 116.7° | 120.0° |
| C6 | C5 | H5 | 120.6° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| N8 | S7 | O32 | 108.1° | 106.4° |
| N8 | S7 | O33 | 106.2° | 106.4° |
| S7 | N8 | C25 | 134.3° | 120.1° |
| S7 | N8 | HN8 | 101.9° | 120.0° |
| O32 | S7 | O33 | 118.2° | 123.1° |
| N8 | C25 | C26 | 123.1° | 119.7° |
| N8 | C25 | N30 | 115.8° | 119.6° |
| C25 | N8 | HN8 | 101.9° | 119.9° |
| C26 | C25 | N30 | 120.9° | 120.6° |
| C25 | C26 | H26 | 122.3° | 120.4° |
| C25 | N30 | C29 | 124.8° | 121.6° |
| C29 | C28 | CL31 | 117.5° | 120.4° |
| C28 | C29 | N30 | 116.4° | 120.9° |
| C28 | C29 | H29 | 121.8° | 119.6° |
| N30 | C29 | H29 | 121.8° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C1 | C2 | C3 | S7 | 179.0° | 180.0° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C2 | C1 | C6 | H6 | 177.5° | 180.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.1° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 178.2° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 179.9° |
| C2 | C3 | C4 | S7 | 178.1° | 180.0° |
| C2 | C3 | C4 | C5 | 3.0° | 0.0° |
| C2 | C3 | C4 | N9 | 177.8° | 180.0° |
| C2 | C3 | S7 | N8 | 123.6° | 115.0° |
| C2 | C3 | S7 | O32 | 5.9° | 1.4° |
| C2 | C3 | S7 | O33 | 120.3° | 131.5° |
| C3 | C2 | C1 | H1 | 178.2° | 179.8° |
| C3 | C4 | N9 | C10 | 97.0° | 153.7° |
| C3 | C4 | C5 | N9 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 2.3° | 0.0° |
| C4 | C3 | S7 | N8 | 58.3° | 65.1° |
| C4 | C3 | S7 | O32 | 176.0° | 178.6° |
| C4 | C3 | S7 | O33 | 57.7° | 48.5° |
| C4 | C3 | C2 | H2 | 179.0° | 180.0° |
| C3 | C4 | C5 | H5 | 177.7° | 179.9° |
| C3 | C4 | N9 | HN9 | 83.0° | 26.2° |
| S7 | C3 | C4 | C5 | 178.9° | 180.0° |
| S7 | C3 | C4 | N9 | 0.3° | 0.0° |
| C3 | S7 | N8 | O32 | 116.1° | 113.6° |
| C3 | S7 | N8 | O33 | 116.2° | 113.6° |
| C3 | S7 | O32 | O33 | 118.6° | 123.0° |
| C3 | S7 | N8 | C25 | 179.8° | 65.3° |
| S7 | C3 | C2 | H2 | 1.0° | 0.0° |
| C3 | S7 | N8 | HN8 | 59.8° | 114.7° |
| C11 | C10 | N9 | O12 | 180.0° | 179.9° |
| C10 | C11 | C13 | C17 | 178.4° | 179.8° |
| C10 | C11 | C13 | C14 | 176.3° | 180.0° |
| C10 | C11 | C17 | C16 | 176.3° | 179.7° |
| C11 | C10 | N9 | C4 | 144.8° | 175.5° |
| C10 | C11 | C13 | H13 | 3.7° | 0.0° |
| C11 | C10 | N9 | HN9 | 35.2° | 4.4° |
| C10 | C11 | C17 | H17 | 3.7° | 0.1° |
| N9 | C10 | C11 | C13 | 157.5° | 174.8° |
| N9 | C10 | C11 | C17 | 24.2° | 5.0° |
| C10 | N9 | C4 | C5 | 83.8° | 26.4° |
| C10 | N9 | C4 | HN9 | 180.0° | 179.9° |
| O12 | C10 | C11 | C13 | 22.6° | 5.2° |
| O12 | C10 | C11 | C17 | 155.8° | 175.1° |
| O12 | C10 | N9 | C4 | 35.1° | 4.6° |
| O12 | C10 | N9 | HN9 | 144.9° | 175.5° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C11 | C17 | C16 | 2.1° | 0.5° |
| C11 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C11 | C17 | H17 | 177.9° | 179.7° |
| C17 | C11 | C13 | C14 | 2.1° | 0.2° |
| C11 | C17 | C16 | C15 | 0.1° | 0.5° |
| C11 | C17 | C16 | H17 | 180.0° | 179.8° |
| C17 | C11 | C13 | H13 | 177.9° | 179.8° |
| C11 | C17 | C16 | H16 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 2.2° | 0.0° |
| C13 | C14 | C15 | N18 | 172.9° | 180.0° |
| C14 | C15 | C16 | N18 | 175.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.3° | 0.2° |
| C14 | C15 | N18 | C19 | 80.7° | 114.3° |
| C14 | C15 | N18 | C21 | 95.2° | 65.9° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 177.8° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | N18 | C19 | 94.1° | 65.7° |
| C16 | C15 | N18 | C21 | 89.9° | 114.0° |
| C16 | C15 | C14 | H14 | 177.7° | 179.9° |
| C15 | C16 | C17 | H17 | 179.9° | 179.7° |
| N18 | C15 | C16 | C17 | 172.7° | 179.8° |
| C15 | N18 | C19 | C21 | 175.9° | 179.8° |
| C15 | N18 | C19 | C20 | 173.8° | 180.0° |
| C15 | N18 | C19 | O22 | 6.6° | 0.0° |
| C15 | N18 | C21 | C24 | 174.7° | 180.0° |
| N18 | C15 | C14 | H14 | 7.2° | 0.0° |
| N18 | C15 | C16 | H16 | 7.3° | 0.0° |
| C15 | N18 | C21 | H21 | 5.3° | 0.0° |
| N18 | C19 | C20 | O22 | 179.6° | 180.0° |
| N18 | C19 | C20 | C23 | 1.2° | 0.0° |
| C19 | N18 | C21 | C24 | 1.1° | 0.3° |
| N18 | C19 | C20 | H20 | 178.8° | 180.0° |
| C19 | N18 | C21 | H21 | 178.9° | 179.8° |
| C21 | N18 | C19 | C20 | 2.1° | 0.2° |
| C21 | N18 | C19 | O22 | 177.5° | 179.8° |
| N18 | C21 | C24 | H21 | 180.0° | 179.9° |
| N18 | C21 | C24 | C23 | 0.6° | 0.0° |
| N18 | C21 | C24 | H24 | 179.4° | 180.0° |
| C19 | C20 | C23 | H20 | 180.0° | 180.0° |
| C19 | C20 | C23 | C24 | 0.4° | 0.2° |
| C19 | C20 | C23 | H23 | 179.6° | 180.0° |
| O22 | C19 | C20 | C23 | 178.3° | 180.0° |
| O22 | C19 | C20 | H20 | 1.7° | 0.0° |
| C20 | C23 | C24 | C21 | 1.4° | 0.2° |
| C20 | C23 | C24 | H23 | 180.0° | 179.8° |
| C20 | C23 | C24 | H24 | 178.6° | 179.7° |
| C21 | C24 | C23 | H24 | 180.0° | 179.9° |
| C21 | C24 | C23 | H23 | 178.6° | 180.0° |
| C24 | C23 | C20 | H20 | 179.6° | 179.8° |
| C23 | C24 | C21 | H21 | 179.4° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C27 | C26 | C25 | N8 | 174.1° | 180.0° |
| C27 | C26 | C25 | H26 | 180.0° | 180.0° |
| C27 | C26 | C25 | N30 | 0.7° | 0.0° |
| C26 | C27 | C28 | C29 | 2.9° | 0.0° |
| C26 | C27 | C28 | CL31 | 172.4° | 180.0° |
| C28 | C27 | C26 | C25 | 2.0° | 0.0° |
| C27 | C28 | C29 | CL31 | 175.6° | 179.9° |
| C27 | C28 | C29 | N30 | 0.9° | 0.0° |
| C28 | C27 | C26 | H26 | 178.0° | 180.0° |
| C27 | C28 | C29 | H29 | 179.1° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | N9 | HN9 | 96.2° | 153.8° |
| N9 | C4 | C5 | C6 | 178.5° | 179.9° |
| N9 | C4 | C5 | H5 | 1.5° | 0.0° |
| C5 | C6 | C1 | H1 | 177.4° | 179.7° |
| N8 | S7 | O32 | O33 | 120.5° | 122.9° |
| S7 | N8 | C25 | HN8 | 120.0° | 180.0° |
| S7 | N8 | C25 | C26 | 47.5° | 175.1° |
| S7 | N8 | C25 | N30 | 137.4° | 4.9° |
| O32 | S7 | N8 | C25 | 63.7° | 48.2° |
| O32 | S7 | N8 | HN8 | 56.3° | 131.8° |
| O33 | S7 | N8 | C25 | 64.1° | 178.9° |
| O33 | S7 | N8 | HN8 | 175.9° | 1.1° |
| N8 | C25 | C26 | N30 | 174.8° | 180.0° |
| N8 | C25 | N30 | C29 | 172.4° | 179.9° |
| N8 | C25 | C26 | H26 | 5.9° | 0.0° |
| C26 | C25 | N30 | C29 | 2.8° | 0.0° |
| C25 | C26 | C27 | H27 | 178.0° | 179.7° |
| C26 | C25 | N8 | HN8 | 167.5° | 4.9° |
| C25 | N30 | C29 | C28 | 1.9° | 0.0° |
| N30 | C25 | N8 | HN8 | 17.4° | 175.1° |
| N30 | C25 | C26 | H26 | 179.3° | 180.0° |
| C25 | N30 | C29 | H29 | 178.0° | 180.0° |
| C28 | C29 | N30 | H29 | 180.0° | 180.0° |
| C29 | C28 | C27 | H27 | 177.1° | 179.7° |
| CL31 | C28 | C29 | N30 | 174.7° | 179.9° |
| CL31 | C28 | C27 | H27 | 7.5° | 0.2° |
| CL31 | C28 | C29 | H29 | 5.3° | 0.0° |
| H1 | C1 | C2 | H2 | 1.8° | 0.3° |
| H1 | C1 | C6 | H6 | 2.6° | 0.3° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H20 | C20 | C23 | H23 | 0.4° | 0.0° |
| H21 | C21 | C24 | H24 | 0.6° | 0.1° |
| H24 | C24 | C23 | H23 | 1.4° | 0.1° |
| H27 | C27 | C26 | H26 | 2.0° | 0.3° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
