1FX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| F1 | C2 | sing | 1.35Å | 1.34Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C2 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| O28 | C27 | doub | 1.22Å | 1.25Å | |
| C29 | C27 | sing | 1.47Å | 1.48Å | |
| C29 | C5 | doub | 1.41Å | 1.48Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | N10 | sing | 1.35Å | 1.41Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.39Å | 1.34Å | |
| N10 | C11 | sing | 1.47Å | 1.47Å | |
| N10 | C8 | sing | 1.34Å | 1.41Å | |
| N6 | C8 | sing | 1.34Å | 1.35Å | |
| C11 | C19 | sing | 1.51Å | 1.50Å | |
| C8 | O9 | doub | 1.22Å | 1.25Å | |
| O20 | C19 | doub | 1.21Å | 1.22Å | |
| C19 | N21 | sing | 1.35Å | 1.34Å | |
| N21 | C22 | sing | 1.39Å | 1.33Å | |
| C22 | S26 | sing | 1.71Å | 1.67Å | Aromatic |
| C22 | N23 | doub | 1.30Å | 1.27Å | Aromatic |
| S26 | C25 | sing | 1.76Å | 1.65Å | Aromatic |
| N23 | C24 | sing | 1.32Å | 1.27Å | Aromatic |
| C25 | C24 | doub | 1.33Å | 1.33Å | Aromatic |
| C30 | H1 | sing | 1.08Å | 1.08Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| N21 | H6 | sing | 0.97Å | 1.00Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 110.2° | 109.5° |
| C15 | C16 | C17 | 110.9° | 109.4° |
| C16 | C15 | H14 | 109.3° | 109.5° |
| C16 | C15 | H15 | 109.3° | 109.4° |
| C15 | C16 | H16 | 109.1° | 109.5° |
| C15 | C16 | H17 | 109.1° | 109.5° |
| C15 | C14 | C13 | 110.5° | 109.4° |
| C15 | C14 | H12 | 109.2° | 109.5° |
| C15 | C14 | H13 | 109.2° | 109.5° |
| C14 | C15 | H14 | 109.3° | 109.5° |
| C14 | C15 | H15 | 109.3° | 109.5° |
| C16 | C17 | C18 | 111.9° | 109.5° |
| C17 | C16 | H16 | 109.1° | 109.5° |
| C17 | C16 | H17 | 109.1° | 109.5° |
| C16 | C17 | H18 | 108.9° | 109.5° |
| C16 | C17 | H19 | 108.9° | 109.5° |
| F1 | C2 | C30 | 117.9° | 119.8° |
| F1 | C2 | C3 | 120.8° | 119.9° |
| C14 | C13 | C18 | 109.9° | 109.5° |
| C14 | C13 | C12 | 107.1° | 109.5° |
| C14 | C13 | H11 | 108.8° | 109.5° |
| C13 | C14 | H12 | 109.2° | 109.5° |
| C13 | C14 | H13 | 109.2° | 109.5° |
| C17 | C18 | C13 | 112.3° | 109.5° |
| C18 | C17 | H18 | 108.8° | 109.5° |
| C18 | C17 | H19 | 108.9° | 109.4° |
| C17 | C18 | H20 | 108.8° | 109.5° |
| C17 | C18 | H21 | 108.8° | 109.5° |
| C30 | C2 | C3 | 121.3° | 120.3° |
| C2 | C30 | C29 | 119.3° | 119.5° |
| C2 | C30 | H1 | 120.4° | 120.2° |
| C2 | C3 | C4 | 121.0° | 120.7° |
| C2 | C3 | H4 | 119.5° | 119.6° |
| C30 | C29 | C27 | 121.4° | 121.7° |
| C30 | C29 | C5 | 120.3° | 120.1° |
| C29 | C30 | H1 | 120.3° | 120.3° |
| C3 | C4 | C5 | 119.5° | 119.8° |
| C3 | C4 | H3 | 120.2° | 120.2° |
| C4 | C3 | H4 | 119.5° | 119.7° |
| C18 | C13 | C12 | 113.8° | 109.5° |
| C18 | C13 | H11 | 108.7° | 109.5° |
| C13 | C18 | H20 | 108.7° | 109.5° |
| C13 | C18 | H21 | 108.7° | 109.5° |
| C13 | C12 | C11 | 115.0° | 109.5° |
| C13 | C12 | H9 | 108.1° | 109.4° |
| C13 | C12 | H10 | 108.1° | 109.5° |
| C12 | C13 | H11 | 108.5° | 109.5° |
| O28 | C27 | C29 | 119.8° | 120.8° |
| O28 | C27 | N10 | 122.6° | 120.9° |
| C27 | C29 | C5 | 118.3° | 118.2° |
| C29 | C27 | N10 | 117.6° | 118.3° |
| C29 | C5 | C4 | 118.6° | 119.6° |
| C29 | C5 | N6 | 119.6° | 118.8° |
| C4 | C5 | N6 | 121.8° | 121.6° |
| C5 | C4 | H3 | 120.3° | 120.1° |
| C27 | N10 | C11 | 121.5° | 119.4° |
| C27 | N10 | C8 | 119.5° | 121.3° |
| C12 | C11 | N10 | 111.1° | 109.5° |
| C12 | C11 | C19 | 110.3° | 109.5° |
| C12 | C11 | H5 | 107.1° | 109.4° |
| C11 | C12 | H9 | 108.1° | 109.4° |
| C11 | C12 | H10 | 108.1° | 109.5° |
| C5 | N6 | C8 | 122.2° | 120.6° |
| C5 | N6 | H2 | 118.9° | 119.6° |
| C11 | N10 | C8 | 119.0° | 119.3° |
| N10 | C11 | C19 | 112.9° | 109.5° |
| N10 | C11 | H5 | 107.8° | 109.5° |
| N10 | C8 | N6 | 122.9° | 122.8° |
| N10 | C8 | O9 | 117.7° | 118.6° |
| N6 | C8 | O9 | 119.3° | 118.6° |
| C8 | N6 | H2 | 118.9° | 119.7° |
| C11 | C19 | O20 | 119.9° | 120.0° |
| C11 | C19 | N21 | 114.9° | 120.0° |
| C19 | C11 | H5 | 107.4° | 109.5° |
| O20 | C19 | N21 | 125.1° | 120.0° |
| C19 | N21 | C22 | 124.0° | 120.0° |
| C19 | N21 | H6 | 118.0° | 120.0° |
| N21 | C22 | S26 | 127.0° | 124.9° |
| N21 | C22 | N23 | 121.2° | 125.0° |
| C22 | N21 | H6 | 118.0° | 120.0° |
| S26 | C22 | N23 | 111.7° | 110.1° |
| C22 | S26 | C25 | 89.8° | 90.3° |
| C22 | N23 | C24 | 114.5° | 116.9° |
| S26 | C25 | C24 | 109.7° | 108.1° |
| S26 | C25 | H8 | 125.2° | 126.0° |
| N23 | C24 | C25 | 114.2° | 114.6° |
| N23 | C24 | H7 | 122.9° | 122.7° |
| C25 | C24 | H7 | 122.9° | 122.7° |
| C24 | C25 | H8 | 125.1° | 125.9° |
| H9 | C12 | H10 | 109.4° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.4° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H14 | 120.1° | 120.0° |
| C16 | C15 | C14 | H15 | 120.1° | 120.0° |
| C15 | C16 | C17 | H16 | 120.2° | 120.0° |
| C15 | C16 | C17 | H17 | 120.2° | 120.0° |
| C16 | C15 | C14 | C13 | 60.8° | 60.0° |
| C15 | C16 | C17 | C18 | 53.2° | 60.0° |
| C16 | C15 | C14 | H12 | 59.4° | 179.9° |
| C16 | C15 | C14 | H13 | 179.1° | 60.0° |
| C16 | C15 | H14 | H15 | 119.7° | 120.0° |
| C15 | C16 | H16 | H17 | 119.4° | 120.0° |
| C15 | C16 | C17 | H18 | 67.1° | 60.0° |
| C15 | C16 | C17 | H19 | 173.6° | 180.0° |
| C14 | C15 | C16 | C17 | 57.6° | 60.0° |
| C15 | C14 | C13 | H12 | 120.1° | 120.0° |
| C15 | C14 | C13 | H13 | 120.1° | 120.0° |
| C15 | C14 | C13 | C18 | 58.5° | 60.0° |
| C15 | C14 | C13 | C12 | 177.4° | 180.0° |
| C15 | C14 | C13 | H11 | 60.3° | 60.0° |
| C15 | C14 | H12 | H13 | 119.5° | 120.0° |
| C14 | C15 | H14 | H15 | 119.7° | 120.0° |
| C14 | C15 | C16 | H16 | 177.8° | 180.0° |
| C14 | C15 | C16 | H17 | 62.6° | 59.9° |
| C16 | C17 | C18 | H18 | 120.3° | 120.0° |
| C16 | C17 | C18 | H19 | 120.3° | 120.0° |
| C16 | C17 | C18 | C13 | 52.0° | 60.0° |
| C17 | C16 | C15 | H14 | 177.7° | 60.0° |
| C17 | C16 | C15 | H15 | 62.5° | 180.0° |
| C17 | C16 | H16 | H17 | 119.3° | 120.0° |
| C16 | C17 | H18 | H19 | 118.9° | 120.0° |
| C16 | C17 | C18 | H20 | 172.4° | 60.0° |
| C16 | C17 | C18 | H21 | 68.5° | 180.0° |
| F1 | C2 | C30 | C3 | 179.6° | 179.9° |
| F1 | C2 | C30 | C29 | 179.4° | 179.9° |
| F1 | C2 | C3 | C4 | 179.5° | 179.9° |
| F1 | C2 | C30 | H1 | 0.6° | 0.0° |
| F1 | C2 | C3 | H4 | 0.5° | 0.0° |
| C14 | C13 | C18 | C17 | 54.2° | 60.0° |
| C14 | C13 | C18 | C12 | 120.0° | 120.0° |
| C14 | C13 | C18 | H11 | 118.9° | 120.0° |
| C14 | C13 | C12 | H11 | 117.3° | 120.0° |
| C14 | C13 | C12 | C11 | 177.5° | 174.3° |
| C14 | C13 | C12 | H9 | 56.7° | 54.3° |
| C14 | C13 | C12 | H10 | 61.7° | 65.6° |
| C13 | C14 | H12 | H13 | 119.6° | 120.0° |
| C13 | C14 | C15 | H14 | 179.1° | 60.0° |
| C13 | C14 | C15 | H15 | 59.3° | 180.0° |
| C14 | C13 | C18 | H20 | 174.6° | 60.0° |
| C14 | C13 | C18 | H21 | 66.2° | 180.0° |
| C17 | C18 | C13 | H20 | 120.4° | 120.0° |
| C17 | C18 | C13 | H21 | 120.4° | 120.0° |
| C17 | C18 | C13 | C12 | 174.2° | 180.0° |
| C17 | C18 | C13 | H11 | 64.7° | 60.0° |
| C18 | C17 | C16 | H16 | 173.4° | 180.0° |
| C18 | C17 | C16 | H17 | 67.0° | 59.9° |
| C18 | C17 | H18 | H19 | 118.9° | 120.0° |
| C17 | C18 | H20 | H21 | 118.7° | 120.0° |
| C2 | C30 | C29 | H1 | 180.0° | 180.0° |
| C30 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C30 | C29 | C27 | 179.9° | 180.0° |
| C2 | C30 | C29 | C5 | 0.1° | 0.0° |
| C30 | C2 | C3 | H4 | 179.9° | 180.0° |
| C3 | C2 | C30 | C29 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C30 | H1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C30 | C29 | C27 | O28 | 0.2° | 0.0° |
| C30 | C29 | C27 | C5 | 179.8° | 180.0° |
| C30 | C29 | C5 | C4 | 0.0° | 0.0° |
| C30 | C29 | C27 | N10 | 179.7° | 179.7° |
| C30 | C29 | C5 | N6 | 179.9° | 180.0° |
| C3 | C4 | C5 | C29 | 0.1° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | N6 | 179.8° | 180.0° |
| C18 | C13 | C12 | H11 | 121.1° | 120.0° |
| C18 | C13 | C12 | C11 | 55.9° | 65.7° |
| C18 | C13 | C12 | H9 | 64.9° | 174.4° |
| C18 | C13 | C12 | H10 | 176.7° | 54.4° |
| C18 | C13 | C14 | H12 | 61.6° | 180.0° |
| C18 | C13 | C14 | H13 | 178.6° | 60.0° |
| C13 | C18 | C17 | H18 | 68.4° | 60.0° |
| C13 | C18 | C17 | H19 | 172.3° | 180.0° |
| C13 | C18 | H20 | H21 | 118.7° | 120.0° |
| C13 | C12 | C11 | H9 | 120.8° | 119.9° |
| C13 | C12 | C11 | H10 | 120.8° | 120.1° |
| C13 | C12 | C11 | N10 | 52.2° | 63.3° |
| C13 | C12 | C11 | C19 | 178.1° | 176.6° |
| C13 | C12 | C11 | H5 | 65.3° | 56.6° |
| C13 | C12 | H9 | H10 | 117.5° | 120.0° |
| C12 | C13 | C14 | H12 | 62.4° | 60.0° |
| C12 | C13 | C14 | H13 | 57.3° | 60.0° |
| C12 | C13 | C18 | H20 | 65.3° | 60.0° |
| C12 | C13 | C18 | H21 | 53.8° | 60.0° |
| O28 | C27 | C29 | N10 | 179.5° | 179.7° |
| O28 | C27 | C29 | C5 | 180.0° | 180.0° |
| O28 | C27 | N10 | C11 | 0.6° | 0.1° |
| O28 | C27 | N10 | C8 | 179.9° | 179.7° |
| C27 | C29 | C5 | C4 | 179.7° | 180.0° |
| C27 | C29 | C5 | N6 | 0.3° | 0.0° |
| C29 | C27 | N10 | C11 | 178.8° | 179.7° |
| C29 | C27 | N10 | C8 | 0.5° | 0.6° |
| C27 | C29 | C30 | H1 | 0.1° | 0.0° |
| C29 | C5 | C4 | N6 | 179.9° | 180.0° |
| C5 | C29 | C27 | N10 | 0.5° | 0.3° |
| C29 | C5 | N6 | C8 | 0.0° | 0.0° |
| C5 | C29 | C30 | H1 | 179.9° | 180.0° |
| C29 | C5 | N6 | H2 | 180.0° | 180.0° |
| C29 | C5 | C4 | H3 | 179.9° | 179.9° |
| C4 | C5 | N6 | C8 | 179.9° | 180.0° |
| C4 | C5 | N6 | H2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C27 | N10 | C11 | C12 | 37.5° | 120.7° |
| C27 | N10 | C11 | C8 | 179.3° | 179.8° |
| C27 | N10 | C8 | N6 | 0.1° | 0.6° |
| C27 | N10 | C11 | C19 | 87.0° | 119.3° |
| C27 | N10 | C8 | O9 | 180.0° | 179.7° |
| C27 | N10 | C11 | H5 | 154.6° | 0.8° |
| C12 | C11 | N10 | C19 | 124.4° | 120.0° |
| C12 | C11 | N10 | H5 | 117.1° | 119.9° |
| C12 | C11 | N10 | C8 | 141.8° | 59.1° |
| C12 | C11 | C19 | H5 | 116.4° | 119.9° |
| C12 | C11 | C19 | O20 | 81.6° | 120.0° |
| C12 | C11 | C19 | N21 | 95.7° | 60.0° |
| C11 | C12 | H9 | H10 | 117.5° | 120.0° |
| C11 | C12 | C13 | H11 | 65.2° | 54.3° |
| C5 | N6 | C8 | N10 | 0.1° | 0.3° |
| C5 | N6 | C8 | H2 | 180.0° | 180.0° |
| C5 | N6 | C8 | O9 | 179.8° | 180.0° |
| N6 | C5 | C4 | H3 | 0.2° | 0.1° |
| C11 | N10 | C8 | N6 | 179.1° | 179.7° |
| N10 | C11 | C19 | H5 | 118.7° | 120.0° |
| C11 | N10 | C8 | O9 | 0.7° | 0.0° |
| N10 | C11 | C19 | O20 | 43.3° | 0.0° |
| N10 | C11 | C19 | N21 | 139.5° | 180.0° |
| N10 | C11 | C12 | H9 | 173.0° | 56.6° |
| N10 | C11 | C12 | H10 | 68.6° | 176.6° |
| N10 | C8 | N6 | O9 | 179.9° | 179.7° |
| C8 | N10 | C11 | C19 | 93.8° | 61.0° |
| N10 | C8 | N6 | H2 | 179.9° | 179.7° |
| C8 | N10 | C11 | H5 | 24.7° | 179.0° |
| C11 | C19 | O20 | N21 | 176.9° | 180.0° |
| C11 | C19 | N21 | C22 | 171.6° | 180.0° |
| C11 | C19 | N21 | H6 | 8.4° | 0.0° |
| C19 | C11 | C12 | H9 | 61.1° | 63.4° |
| C19 | C11 | C12 | H10 | 57.2° | 56.5° |
| O9 | C8 | N6 | H2 | 0.3° | 0.0° |
| O20 | C19 | N21 | C22 | 5.5° | 0.0° |
| O20 | C19 | C11 | H5 | 162.0° | 120.0° |
| O20 | C19 | N21 | H6 | 174.5° | 180.0° |
| C19 | N21 | C22 | H6 | 180.0° | 179.9° |
| C19 | N21 | C22 | S26 | 13.1° | 180.0° |
| C19 | N21 | C22 | N23 | 164.4° | 0.2° |
| N21 | C19 | C11 | H5 | 20.8° | 60.0° |
| N21 | C22 | S26 | N23 | 177.6° | 179.8° |
| N21 | C22 | S26 | C25 | 177.9° | 179.9° |
| N21 | C22 | N23 | C24 | 178.1° | 180.0° |
| S26 | C22 | N23 | C24 | 0.3° | 0.2° |
| C22 | S26 | C25 | C24 | 0.2° | 0.3° |
| S26 | C22 | N21 | H6 | 167.0° | 0.1° |
| C22 | S26 | C25 | H8 | 179.8° | 179.9° |
| N23 | C22 | S26 | C25 | 0.3° | 0.3° |
| C22 | N23 | C24 | C25 | 0.2° | 0.0° |
| N23 | C22 | N21 | H6 | 15.6° | 179.7° |
| C22 | N23 | C24 | H7 | 179.8° | 180.0° |
| S26 | C25 | C24 | N23 | 0.1° | 0.3° |
| S26 | C25 | C24 | H8 | 180.0° | 179.8° |
| S26 | C25 | C24 | H7 | 180.0° | 179.8° |
| N23 | C24 | C25 | H7 | 180.0° | 180.0° |
| N23 | C24 | C25 | H8 | 179.9° | 180.0° |
| H3 | C4 | C3 | H4 | 0.1° | 0.1° |
| H5 | C11 | C12 | H9 | 55.5° | 176.6° |
| H5 | C11 | C12 | H10 | 173.9° | 63.5° |
| H7 | C24 | C25 | H8 | 0.1° | 0.0° |
| H9 | C12 | C13 | H11 | 174.0° | 65.7° |
| H10 | C12 | C13 | H11 | 55.6° | 174.4° |
| H11 | C13 | C14 | H12 | 179.5° | 60.0° |
| H11 | C13 | C14 | H13 | 59.8° | NaN° |
| H11 | C13 | C18 | H20 | 55.7° | 180.0° |
| H11 | C13 | C18 | H21 | 174.8° | 60.0° |
| H12 | C14 | C15 | H14 | 60.8° | 60.0° |
| H12 | C14 | C15 | H15 | 179.5° | 60.0° |
| H13 | C14 | C15 | H14 | 58.9° | NaN° |
| H13 | C14 | C15 | H15 | 60.8° | 60.0° |
| H14 | C15 | C16 | H16 | 62.1° | 60.0° |
| H14 | C15 | C16 | H17 | 57.5° | 180.0° |
| H15 | C15 | C16 | H16 | 57.7° | 60.0° |
| H15 | C15 | C16 | H17 | 177.3° | 60.0° |
| H16 | C16 | C17 | H18 | 53.1° | 60.0° |
| H16 | C16 | C17 | H19 | 66.2° | 60.0° |
| H17 | C16 | C17 | H18 | 172.7° | 180.0° |
| H17 | C16 | C17 | H19 | 53.3° | 60.0° |
| H18 | C17 | C18 | H20 | 52.1° | NaN° |
| H18 | C17 | C18 | H21 | 171.2° | 60.0° |
| H19 | C17 | C18 | H20 | 67.3° | 60.0° |
| H19 | C17 | C18 | H21 | 51.9° | 60.0° |
