XPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O4 | sing | 1.44Å | 1.42Å | |
| C3 | C2 | sing | 1.55Å | 1.49Å | |
| O4 | C5 | sing | 1.44Å | 1.43Å | |
| N26 | C25 | trip | 1.14Å | 1.16Å | |
| S20 | C24 | sing | 1.76Å | 1.72Å | Aromatic |
| S20 | C21 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | O13 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.55Å | 1.50Å | |
| C25 | C24 | sing | 1.43Å | 1.41Å | |
| O13 | C14 | sing | 1.36Å | 1.37Å | |
| C24 | C23 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C21 | sing | 1.48Å | 1.44Å | |
| C21 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.54Å | 1.51Å | |
| C1 | N6 | sing | 1.47Å | 1.48Å | |
| C23 | C22 | sing | 1.37Å | 1.42Å | Aromatic |
| N6 | S7 | sing | 1.66Å | 1.71Å | |
| O9 | S7 | doub | 1.42Å | 1.44Å | |
| S7 | C10 | sing | 1.81Å | 1.77Å | |
| S7 | O8 | doub | 1.42Å | 1.45Å | |
| C10 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C3 | C2 | 107.5° | 103.5° |
| C3 | O4 | C5 | 108.3° | 107.0° |
| O4 | C3 | H9 | 109.9° | 110.6° |
| O4 | C3 | H10 | 109.9° | 110.7° |
| C3 | C2 | O13 | 105.0° | 110.9° |
| C3 | C2 | C1 | 101.2° | 102.1° |
| C2 | C3 | H9 | 109.9° | 110.6° |
| C2 | C3 | H10 | 110.0° | 110.5° |
| C3 | C2 | H12 | 113.8° | 111.0° |
| O4 | C5 | C1 | 106.8° | 107.3° |
| O4 | C5 | H7 | 110.1° | 109.9° |
| O4 | C5 | H8 | 110.1° | 110.0° |
| N26 | C25 | C24 | 177.7° | 180.0° |
| C24 | S20 | C21 | 93.3° | 91.2° |
| S20 | C24 | C25 | 124.1° | 125.2° |
| S20 | C24 | C23 | 110.7° | 109.6° |
| S20 | C21 | C17 | 123.2° | 125.1° |
| S20 | C21 | C22 | 110.0° | 109.8° |
| O13 | C2 | C1 | 107.2° | 110.9° |
| C2 | O13 | C14 | 108.3° | 117.0° |
| O13 | C2 | H12 | 114.8° | 110.8° |
| C2 | C1 | C5 | 104.9° | 104.2° |
| C2 | C1 | N6 | 109.6° | 110.5° |
| C2 | C1 | H11 | 111.0° | 110.7° |
| C1 | C2 | H12 | 113.6° | 110.9° |
| C25 | C24 | C23 | 125.2° | 125.2° |
| O13 | C14 | C19 | 116.3° | 119.9° |
| O13 | C14 | C15 | 122.3° | 119.9° |
| C24 | C23 | C22 | 112.6° | 114.7° |
| C24 | C23 | H4 | 123.7° | 122.7° |
| C19 | C14 | C15 | 121.4° | 120.2° |
| C14 | C19 | C18 | 119.2° | 120.1° |
| C14 | C19 | H3 | 120.4° | 120.0° |
| C14 | C15 | C16 | 118.8° | 120.1° |
| C14 | C15 | H5 | 120.6° | 119.9° |
| C19 | C18 | C17 | 120.4° | 119.9° |
| C19 | C18 | H1 | 119.8° | 120.0° |
| C18 | C19 | H3 | 120.4° | 120.0° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C15 | C16 | H2 | 120.0° | 120.0° |
| C16 | C15 | H5 | 120.6° | 120.0° |
| C18 | C17 | C16 | 120.1° | 119.8° |
| C18 | C17 | C21 | 115.6° | 120.1° |
| C17 | C18 | H1 | 119.8° | 120.1° |
| C16 | C17 | C21 | 124.3° | 120.1° |
| C17 | C16 | H2 | 119.9° | 120.0° |
| C17 | C21 | C22 | 126.8° | 125.1° |
| C21 | C22 | C23 | 113.5° | 114.8° |
| C21 | C22 | H6 | 123.3° | 122.7° |
| C5 | C1 | N6 | 108.9° | 110.4° |
| C1 | C5 | H7 | 110.1° | 109.8° |
| C1 | C5 | H8 | 110.1° | 109.9° |
| C5 | C1 | H11 | 110.9° | 110.5° |
| C1 | N6 | S7 | 118.1° | 120.0° |
| N6 | C1 | H11 | 111.4° | 110.4° |
| C1 | N6 | H20 | 107.3° | 120.0° |
| C22 | C23 | H4 | 123.7° | 122.6° |
| C23 | C22 | H6 | 123.3° | 122.6° |
| N6 | S7 | O9 | 110.3° | 104.3° |
| N6 | S7 | C10 | 102.0° | 104.4° |
| N6 | S7 | O8 | 106.9° | 104.3° |
| S7 | N6 | H20 | 107.3° | 120.0° |
| O9 | S7 | C10 | 106.1° | 110.5° |
| O9 | S7 | O8 | 121.4° | 121.0° |
| C10 | S7 | O8 | 108.5° | 110.5° |
| S7 | C10 | C12 | 108.8° | 109.4° |
| S7 | C10 | C11 | 109.3° | 109.5° |
| S7 | C10 | H19 | 107.4° | 109.4° |
| C12 | C10 | C11 | 110.1° | 109.5° |
| C10 | C12 | H16 | 109.5° | 109.5° |
| C10 | C12 | H17 | 109.5° | 109.5° |
| C10 | C12 | H18 | 109.4° | 109.5° |
| C12 | C10 | H19 | 110.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C11 | C10 | H19 | 110.6° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.9° |
| H9 | C3 | H10 | 109.5° | 110.7° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.4° | 109.5° |
| H16 | C12 | H18 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C3 | C2 | H9 | 119.7° | 118.5° |
| O4 | C3 | C2 | H10 | 119.7° | 118.5° |
| O4 | C3 | C2 | O13 | 78.0° | 155.2° |
| O4 | C3 | C2 | C1 | 33.4° | 37.0° |
| C3 | O4 | C5 | C1 | 4.1° | 26.5° |
| C3 | O4 | C5 | H7 | 123.7° | 145.9° |
| C3 | O4 | C5 | H8 | 115.5° | 93.0° |
| O4 | C3 | H9 | H10 | 120.9° | 123.1° |
| O4 | C3 | C2 | H12 | 155.6° | 81.2° |
| C2 | C3 | O4 | C5 | 24.1° | 40.1° |
| C3 | C2 | O13 | C1 | 107.1° | 112.7° |
| C3 | C2 | O13 | H12 | 125.7° | 123.7° |
| C3 | C2 | C1 | H12 | 122.4° | 118.3° |
| C3 | C2 | O13 | C14 | 138.4° | 85.3° |
| C3 | C2 | C1 | C5 | 29.8° | 20.8° |
| C3 | C2 | C1 | N6 | 146.5° | 97.8° |
| C2 | C3 | H9 | H10 | 120.9° | 122.9° |
| C3 | C2 | C1 | H11 | 90.0° | 139.6° |
| O4 | C5 | C1 | C2 | 16.9° | 2.1° |
| O4 | C5 | C1 | H7 | 119.6° | 119.4° |
| O4 | C5 | C1 | H8 | 119.6° | 119.6° |
| O4 | C5 | C1 | N6 | 134.1° | 120.7° |
| O4 | C5 | H7 | H8 | 121.2° | 121.2° |
| C5 | O4 | C3 | H9 | 95.6° | 78.4° |
| C5 | O4 | C3 | H10 | 143.8° | 158.5° |
| O4 | C5 | C1 | H11 | 103.0° | 116.8° |
| N26 | C25 | C24 | S20 | 68.5° | 95.1° |
| N26 | C25 | C24 | C23 | 111.0° | 84.5° |
| S20 | C24 | C25 | C23 | 179.5° | 179.6° |
| C24 | S20 | C21 | C17 | 175.8° | 179.7° |
| C24 | S20 | C21 | C22 | 1.2° | 0.0° |
| S20 | C24 | C23 | C22 | 1.2° | 0.4° |
| S20 | C24 | C23 | H4 | 178.8° | 180.0° |
| C21 | S20 | C24 | C25 | 178.2° | 179.9° |
| C21 | S20 | C24 | C23 | 1.4° | 0.2° |
| S20 | C21 | C17 | C18 | 143.0° | 0.3° |
| S20 | C21 | C17 | C16 | 37.4° | 179.7° |
| S20 | C21 | C17 | C22 | 176.4° | 179.7° |
| S20 | C21 | C22 | C23 | 0.7° | 0.2° |
| S20 | C21 | C22 | H6 | 179.3° | 179.8° |
| O13 | C2 | C1 | H12 | 127.9° | 123.5° |
| C2 | O13 | C14 | C19 | 162.3° | 5.3° |
| C2 | O13 | C14 | C15 | 18.0° | 174.7° |
| O13 | C2 | C1 | C5 | 80.0° | 139.1° |
| O13 | C2 | C1 | N6 | 36.8° | 20.5° |
| O13 | C2 | C3 | H9 | 162.3° | 36.7° |
| O13 | C2 | C3 | H10 | 41.7° | 86.3° |
| O13 | C2 | C1 | H11 | 160.2° | 102.2° |
| C1 | C2 | O13 | C14 | 114.5° | 162.0° |
| C2 | C1 | C5 | N6 | 117.2° | 118.6° |
| C2 | C1 | C5 | H11 | 119.9° | 118.9° |
| C2 | C1 | N6 | H11 | 123.2° | 122.8° |
| C2 | C1 | N6 | S7 | 123.2° | 148.8° |
| C2 | C1 | C5 | H7 | 102.7° | 121.5° |
| C2 | C1 | C5 | H8 | 136.5° | 117.5° |
| C1 | C2 | C3 | H9 | 86.3° | 81.5° |
| C1 | C2 | C3 | H10 | 153.1° | 155.5° |
| C2 | C1 | N6 | H20 | 1.9° | 31.2° |
| C25 | C24 | C23 | C22 | 178.4° | 180.0° |
| C25 | C24 | C23 | H4 | 1.6° | 0.4° |
| O13 | C14 | C19 | C15 | 179.8° | 180.0° |
| O13 | C14 | C19 | C18 | 179.2° | 179.9° |
| O13 | C14 | C15 | C16 | 179.3° | 179.7° |
| O13 | C14 | C19 | H3 | 0.8° | 0.0° |
| O13 | C14 | C15 | H5 | 0.7° | 0.2° |
| C14 | O13 | C2 | H12 | 12.7° | 38.4° |
| C24 | C23 | C22 | C21 | 0.3° | 0.4° |
| C24 | C23 | C22 | H4 | 180.0° | 179.6° |
| C24 | C23 | C22 | H6 | 179.7° | 179.6° |
| C14 | C19 | C18 | H3 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.4° | 0.3° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C14 | C19 | C18 | H1 | 179.9° | 179.8° |
| C19 | C14 | C15 | H5 | 179.6° | 179.8° |
| C15 | C14 | C19 | C18 | 0.5° | 0.1° |
| C14 | C15 | C16 | H5 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 0.2° | 0.6° |
| C14 | C15 | C16 | H2 | 179.8° | 180.0° |
| C15 | C14 | C19 | H3 | 179.5° | 180.0° |
| C19 | C18 | C17 | H1 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.6° | 0.3° |
| C19 | C18 | C17 | C21 | 179.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.7° | 0.5° |
| C15 | C16 | C17 | H2 | 180.0° | 179.5° |
| C15 | C16 | C17 | C21 | 178.9° | 179.5° |
| C18 | C17 | C16 | C21 | 179.6° | 180.0° |
| C18 | C17 | C21 | C22 | 33.5° | 180.0° |
| C18 | C17 | C16 | H2 | 179.3° | 180.0° |
| C17 | C18 | C19 | H3 | 180.0° | 180.0° |
| C16 | C17 | C21 | C22 | 146.1° | 0.0° |
| C16 | C17 | C18 | H1 | 179.3° | 180.0° |
| C17 | C16 | C15 | H5 | 179.8° | 180.0° |
| C17 | C21 | C22 | C23 | 176.1° | 180.0° |
| C21 | C17 | C18 | H1 | 1.0° | 0.0° |
| C21 | C17 | C16 | H2 | 1.1° | 0.0° |
| C17 | C21 | C22 | H6 | 3.9° | 0.1° |
| C21 | C22 | C23 | H6 | 180.0° | 180.0° |
| C21 | C22 | C23 | H4 | 179.7° | 180.0° |
| C5 | C1 | N6 | H11 | 122.6° | 122.5° |
| C5 | C1 | N6 | S7 | 122.6° | 96.5° |
| C1 | C5 | H7 | H8 | 121.2° | 121.0° |
| C5 | C1 | C2 | H12 | 152.2° | 97.4° |
| C5 | C1 | N6 | H20 | 116.1° | 83.5° |
| C1 | N6 | S7 | H20 | 121.3° | 180.0° |
| C1 | N6 | S7 | O9 | 54.3° | 179.0° |
| C1 | N6 | S7 | C10 | 58.0° | 65.0° |
| C1 | N6 | S7 | O8 | 171.8° | 51.1° |
| N6 | C1 | C5 | H7 | 14.5° | 119.9° |
| N6 | C1 | C5 | H8 | 106.3° | 1.1° |
| N6 | C1 | C2 | H12 | 91.1° | 144.0° |
| N6 | S7 | O9 | C10 | 109.7° | 111.7° |
| N6 | S7 | O9 | O8 | 126.1° | 116.8° |
| N6 | S7 | C10 | O8 | 112.6° | 111.7° |
| N6 | S7 | C10 | C12 | 169.1° | 180.0° |
| N6 | S7 | C10 | C11 | 70.6° | 60.0° |
| S7 | N6 | C1 | H11 | 0.0° | 26.0° |
| N6 | S7 | C10 | H19 | 49.5° | 60.0° |
| O9 | S7 | C10 | O8 | 131.9° | 136.7° |
| O9 | S7 | C10 | C12 | 53.6° | 68.4° |
| O9 | S7 | C10 | C11 | 174.0° | 51.6° |
| O9 | S7 | C10 | H19 | 66.0° | 171.6° |
| O9 | S7 | N6 | H20 | 66.9° | 1.0° |
| S7 | C10 | C12 | C11 | 119.9° | 120.0° |
| S7 | C10 | C12 | H19 | 117.7° | 119.9° |
| S7 | C10 | C11 | H19 | 118.0° | 120.0° |
| S7 | C10 | C11 | H13 | 180.0° | 60.0° |
| S7 | C10 | C11 | H14 | 60.0° | 180.0° |
| S7 | C10 | C11 | H15 | 60.0° | 60.0° |
| S7 | C10 | C12 | H16 | 180.0° | 60.0° |
| S7 | C10 | C12 | H17 | 60.0° | 60.0° |
| S7 | C10 | C12 | H18 | 60.0° | 180.0° |
| C10 | S7 | N6 | H20 | 179.2° | 115.0° |
| O8 | S7 | C10 | C12 | 78.3° | 68.3° |
| O8 | S7 | C10 | C11 | 42.1° | 171.7° |
| O8 | S7 | C10 | H19 | 162.1° | 51.6° |
| O8 | S7 | N6 | H20 | 67.0° | 128.9° |
| C12 | C10 | C11 | H19 | 122.4° | 120.1° |
| C12 | C10 | C11 | H13 | 60.5° | 59.9° |
| C12 | C10 | C11 | H14 | 59.5° | 60.0° |
| C12 | C10 | C11 | H15 | 179.5° | 180.0° |
| C10 | C12 | H16 | H17 | 120.0° | 120.1° |
| C10 | C12 | H16 | H18 | 120.0° | 120.0° |
| C10 | C12 | H17 | H18 | 120.0° | 120.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H15 | 120.0° | 120.1° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| C11 | C10 | C12 | H16 | 60.2° | 59.9° |
| C11 | C10 | C12 | H17 | 179.9° | 180.0° |
| C11 | C10 | C12 | H18 | 59.8° | 60.0° |
| H1 | C18 | C19 | H3 | 0.0° | 0.3° |
| H2 | C16 | C15 | H5 | 0.2° | 0.5° |
| H4 | C23 | C22 | H6 | 0.3° | 0.0° |
| H7 | C5 | C1 | H11 | 137.4° | 2.6° |
| H8 | C5 | C1 | H11 | 16.6° | 123.6° |
| H9 | C3 | C2 | H12 | 35.9° | 160.3° |
| H10 | C3 | C2 | H12 | 84.7° | 37.3° |
| H11 | C1 | C2 | H12 | 32.3° | 21.3° |
| H11 | C1 | N6 | H20 | 121.3° | 154.0° |
| H13 | C11 | H14 | H15 | 120.0° | 119.9° |
| H13 | C11 | C10 | H19 | 61.9° | 180.0° |
| H14 | C11 | C10 | H19 | 178.1° | 60.0° |
| H15 | C11 | C10 | H19 | 58.1° | 60.0° |
| H16 | C12 | H17 | H18 | 120.0° | 119.9° |
| H16 | C12 | C10 | H19 | 62.3° | 180.0° |
| H17 | C12 | C10 | H19 | 57.7° | 59.9° |
| H18 | C12 | C10 | H19 | 177.7° | 60.1° |
