EXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.36Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.37Å | 1.43Å | Aromatic |
| C1 | C | doub | 1.35Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.37Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| F | C | sing | 1.35Å | 1.31Å | |
| C | C5 | sing | 1.41Å | 1.46Å | Aromatic |
| C4 | N2 | sing | 1.34Å | 1.39Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N3 | sing | 1.39Å | 1.41Å | |
| N3 | C6 | sing | 1.39Å | 1.41Å | |
| C6 | N4 | doub | 1.33Å | 1.39Å | Aromatic |
| C6 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| N4 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C19 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C8 | sing | 1.41Å | 1.45Å | Aromatic |
| C15 | N6 | sing | 1.39Å | 1.39Å | |
| C16 | N6 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | N5 | sing | 1.35Å | 1.38Å | |
| N5 | C10 | sing | 1.46Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | F1 | sing | 1.40Å | 1.35Å | |
| C11 | C12 | sing | 1.53Å | 1.58Å | |
| O | C12 | sing | 1.43Å | 1.42Å | |
| C14 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O | H19 | sing | 0.97Å | 0.95Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å | |
| N6 | H21 | sing | 0.97Å | 1.00Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| C1 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H24 | sing | 1.08Å | 1.08Å | |
| C2 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N | 104.2° | 108.8° |
| N1 | C2 | C3 | 113.1° | 109.0° |
| N1 | C2 | H25 | 123.5° | 125.5° |
| N1 | N | C1 | 128.0° | 132.4° |
| N1 | N | C4 | 111.2° | 107.7° |
| C2 | C3 | C4 | 105.4° | 107.6° |
| C2 | C3 | H24 | 127.3° | 126.2° |
| C3 | C2 | H25 | 123.5° | 125.5° |
| N | C1 | C | 116.3° | 119.2° |
| C1 | N | C4 | 120.8° | 119.9° |
| N | C1 | H23 | 121.9° | 120.4° |
| C1 | C | F | 119.2° | 120.3° |
| C1 | C | C5 | 120.6° | 119.4° |
| C | C1 | H23 | 121.8° | 120.4° |
| N | C4 | C3 | 106.2° | 106.9° |
| N | C4 | N2 | 122.3° | 120.7° |
| C3 | C4 | N2 | 131.5° | 132.4° |
| C4 | C3 | H24 | 127.3° | 126.2° |
| F | C | C5 | 120.2° | 120.3° |
| C | C5 | N2 | 122.7° | 120.1° |
| C | C5 | N3 | 121.5° | 120.0° |
| C4 | N2 | C5 | 117.3° | 120.7° |
| N2 | C5 | N3 | 115.7° | 120.0° |
| C5 | N3 | C6 | 130.6° | 120.0° |
| C5 | N3 | H22 | 114.7° | 120.1° |
| N3 | C6 | N4 | 115.2° | 119.4° |
| N3 | C6 | C19 | 121.2° | 119.5° |
| C6 | N3 | H22 | 114.7° | 119.9° |
| N4 | C6 | C19 | 123.4° | 121.1° |
| C6 | N4 | C7 | 118.0° | 122.0° |
| C6 | C19 | C15 | 117.8° | 119.2° |
| C6 | C19 | H11 | 121.1° | 120.4° |
| N4 | C7 | C8 | 123.5° | 120.7° |
| N4 | C7 | H20 | 118.3° | 119.6° |
| C19 | C15 | C8 | 117.5° | 118.2° |
| C19 | C15 | N6 | 123.9° | 121.0° |
| C15 | C19 | H11 | 121.1° | 120.4° |
| C18 | C16 | N6 | 107.4° | 109.5° |
| C18 | C16 | C17 | 109.0° | 109.5° |
| C16 | C18 | H4 | 109.5° | 109.5° |
| C16 | C18 | H5 | 109.5° | 109.4° |
| C16 | C18 | H6 | 109.5° | 109.5° |
| C18 | C16 | H10 | 110.1° | 109.5° |
| C7 | C8 | C15 | 119.8° | 118.9° |
| C7 | C8 | C9 | 117.3° | 120.6° |
| C8 | C7 | H20 | 118.3° | 119.7° |
| C8 | C15 | N6 | 118.5° | 120.9° |
| C15 | C8 | C9 | 122.8° | 120.6° |
| C15 | N6 | C16 | 128.3° | 119.9° |
| C15 | N6 | H21 | 104.6° | 120.0° |
| N6 | C16 | C17 | 109.3° | 109.4° |
| N6 | C16 | H10 | 110.9° | 109.5° |
| C16 | N6 | H21 | 104.6° | 120.0° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C16 | C17 | H8 | 109.4° | 109.5° |
| C16 | C17 | H9 | 109.5° | 109.4° |
| C17 | C16 | H10 | 110.1° | 109.5° |
| C8 | C9 | O1 | 123.5° | 120.0° |
| C8 | C9 | N5 | 114.1° | 120.0° |
| O1 | C9 | N5 | 122.4° | 120.0° |
| C9 | N5 | C10 | 122.5° | 120.0° |
| C9 | N5 | H13 | 118.8° | 120.0° |
| N5 | C10 | C11 | 113.9° | 109.5° |
| C10 | N5 | H13 | 118.7° | 120.0° |
| N5 | C10 | H14 | 108.3° | 109.5° |
| N5 | C10 | H15 | 108.3° | 109.4° |
| C10 | C11 | F1 | 106.4° | 109.5° |
| C10 | C11 | C12 | 111.2° | 109.5° |
| C10 | C11 | H12 | 109.2° | 109.5° |
| C11 | C10 | H14 | 108.4° | 109.5° |
| C11 | C10 | H15 | 108.4° | 109.5° |
| F1 | C11 | C12 | 109.3° | 109.5° |
| F1 | C11 | H12 | 112.1° | 109.4° |
| C11 | C12 | O | 103.9° | 109.5° |
| C11 | C12 | C14 | 112.4° | 109.4° |
| C11 | C12 | C13 | 110.2° | 109.5° |
| C12 | C11 | H12 | 108.7° | 109.5° |
| O | C12 | C14 | 112.0° | 109.4° |
| O | C12 | C13 | 111.3° | 109.5° |
| C12 | O | H19 | 109.5° | 114.0° |
| C14 | C12 | C13 | 107.1° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.4° |
| C12 | C14 | H17 | 109.5° | 109.4° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H4 | C18 | H5 | 109.5° | 109.4° |
| H4 | C18 | H6 | 109.4° | 109.5° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H18 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H25 | 180.0° | 179.9° |
| C2 | N1 | N | C1 | 178.1° | 179.3° |
| C2 | N1 | N | C4 | 0.4° | 0.0° |
| N1 | C2 | C3 | C4 | 0.6° | 0.0° |
| N1 | C2 | C3 | H24 | 179.3° | 180.0° |
| N | N1 | C2 | C3 | 0.2° | 0.0° |
| N1 | N | C1 | C4 | 177.5° | 179.3° |
| N1 | N | C1 | C | 176.4° | 179.9° |
| N1 | N | C4 | C3 | 0.8° | 0.0° |
| N1 | N | C4 | N2 | 178.1° | 180.0° |
| N1 | N | C1 | H23 | 3.5° | 0.7° |
| N | N1 | C2 | H25 | 179.8° | 180.0° |
| C2 | C3 | C4 | N | 0.8° | 0.0° |
| C2 | C3 | C4 | H24 | 180.0° | 180.0° |
| C2 | C3 | C4 | N2 | 177.9° | 180.0° |
| N | C1 | C | H23 | 180.0° | 179.2° |
| C1 | N | C4 | C3 | 178.7° | 179.4° |
| N | C1 | C | F | 174.9° | 179.5° |
| N | C1 | C | C5 | 2.2° | 0.5° |
| C1 | N | C4 | N2 | 0.2° | 0.6° |
| C | C1 | N | C4 | 1.1° | 0.8° |
| C1 | C | F | C5 | 177.1° | 180.0° |
| C1 | C | C5 | N2 | 2.2° | 0.0° |
| C1 | C | C5 | N3 | 174.6° | 179.8° |
| N | C4 | C3 | N2 | 178.7° | 180.0° |
| N | C4 | N2 | C5 | 0.3° | 0.1° |
| C4 | N | C1 | H23 | 179.0° | 180.0° |
| N | C4 | C3 | H24 | 179.2° | 180.0° |
| C3 | C4 | N2 | C5 | 178.2° | 179.9° |
| C4 | C3 | C2 | H25 | 179.4° | 180.0° |
| F | C | C5 | N2 | 174.8° | 180.0° |
| F | C | C5 | N3 | 8.4° | 0.2° |
| F | C | C1 | H23 | 5.1° | 0.3° |
| C | C5 | N2 | C4 | 0.8° | 0.2° |
| C | C5 | N2 | N3 | 177.0° | 179.8° |
| C | C5 | N3 | C6 | 144.3° | 175.1° |
| C | C5 | N3 | H22 | 35.7° | 4.9° |
| C5 | C | C1 | H23 | 177.9° | 179.7° |
| C4 | N2 | C5 | N3 | 176.1° | 180.0° |
| N2 | C4 | C3 | H24 | 2.1° | 0.0° |
| N2 | C5 | N3 | C6 | 32.8° | 5.1° |
| N2 | C5 | N3 | H22 | 147.3° | 174.8° |
| C5 | N3 | C6 | H22 | 180.0° | 180.0° |
| C5 | N3 | C6 | N4 | 177.6° | 4.2° |
| C5 | N3 | C6 | C19 | 1.7° | 174.9° |
| N3 | C6 | N4 | C19 | 175.7° | 179.0° |
| N3 | C6 | N4 | C7 | 174.3° | 180.0° |
| N3 | C6 | C19 | C15 | 173.1° | 179.7° |
| N3 | C6 | C19 | H11 | 6.9° | 0.3° |
| N4 | C6 | C19 | C15 | 2.3° | 0.6° |
| C6 | N4 | C7 | C8 | 0.4° | 0.7° |
| N4 | C6 | C19 | H11 | 177.7° | 179.4° |
| C6 | N4 | C7 | H20 | 179.6° | 179.4° |
| N4 | C6 | N3 | H22 | 2.5° | 175.8° |
| C19 | C6 | N4 | C7 | 1.4° | 1.0° |
| C6 | C19 | C15 | H11 | 180.0° | 180.0° |
| C6 | C19 | C15 | C8 | 2.2° | 0.0° |
| C6 | C19 | C15 | N6 | 174.6° | 179.7° |
| C19 | C6 | N3 | H22 | 178.3° | 5.1° |
| N4 | C7 | C8 | H20 | 180.0° | 179.9° |
| N4 | C7 | C8 | C15 | 0.5° | 0.1° |
| N4 | C7 | C8 | C9 | 178.3° | 179.9° |
| C19 | C15 | C8 | C7 | 1.4° | 0.2° |
| C19 | C15 | C8 | N6 | 177.1° | 179.8° |
| C19 | C15 | N6 | C16 | 1.7° | 5.3° |
| C19 | C15 | C8 | C9 | 179.1° | 179.8° |
| C19 | C15 | N6 | H21 | 120.8° | 174.7° |
| C18 | C16 | N6 | C15 | 84.4° | 85.0° |
| C18 | C16 | N6 | C17 | 118.2° | 120.0° |
| C18 | C16 | N6 | H10 | 120.4° | 120.0° |
| C18 | C16 | C17 | H10 | 120.9° | 120.0° |
| C16 | C18 | H4 | H5 | 120.0° | 119.9° |
| C16 | C18 | H4 | H6 | 120.0° | 120.0° |
| C16 | C18 | H5 | H6 | 120.0° | 120.0° |
| C18 | C16 | C17 | H7 | 180.0° | 60.0° |
| C18 | C16 | C17 | H8 | 60.0° | 180.0° |
| C18 | C16 | C17 | H9 | 60.0° | 60.0° |
| C18 | C16 | N6 | H21 | 38.1° | 95.0° |
| C7 | C8 | C15 | C9 | 177.7° | 180.0° |
| C7 | C8 | C15 | N6 | 175.7° | 180.0° |
| C7 | C8 | C9 | O1 | 157.2° | 174.2° |
| C7 | C8 | C9 | N5 | 24.9° | 5.8° |
| C8 | C15 | N6 | C16 | 178.5° | 174.5° |
| C15 | C8 | C9 | O1 | 20.6° | 5.8° |
| C15 | C8 | C9 | N5 | 157.4° | 174.2° |
| C8 | C15 | C19 | H11 | 177.8° | 180.0° |
| C15 | C8 | C7 | H20 | 179.6° | 180.0° |
| C8 | C15 | N6 | H21 | 56.0° | 5.5° |
| C15 | N6 | C16 | H21 | 122.5° | 180.0° |
| C15 | N6 | C16 | C17 | 157.4° | 155.0° |
| N6 | C15 | C8 | C9 | 2.1° | 0.0° |
| C15 | N6 | C16 | H10 | 36.0° | 35.0° |
| N6 | C15 | C19 | H11 | 5.4° | 0.3° |
| N6 | C16 | C17 | H10 | 122.0° | 120.0° |
| N6 | C16 | C18 | H4 | 180.0° | 60.0° |
| N6 | C16 | C18 | H5 | 60.0° | 59.9° |
| N6 | C16 | C18 | H6 | 60.0° | 180.0° |
| N6 | C16 | C17 | H7 | 62.8° | 60.0° |
| N6 | C16 | C17 | H8 | 177.2° | 60.0° |
| N6 | C16 | C17 | H9 | 57.2° | 180.0° |
| C17 | C16 | C18 | H4 | 61.7° | 179.9° |
| C17 | C16 | C18 | H5 | 178.3° | 60.0° |
| C17 | C16 | C18 | H6 | 58.3° | 60.0° |
| C16 | C17 | H7 | H8 | 120.0° | 120.1° |
| C16 | C17 | H7 | H9 | 120.0° | 119.9° |
| C16 | C17 | H8 | H9 | 120.0° | 120.0° |
| C17 | C16 | N6 | H21 | 80.1° | 25.0° |
| C8 | C9 | O1 | N5 | 177.8° | 179.9° |
| C8 | C9 | N5 | C10 | 176.8° | 180.0° |
| C8 | C9 | N5 | H13 | 3.2° | 0.0° |
| C9 | C8 | C7 | H20 | 1.7° | 0.0° |
| O1 | C9 | N5 | C10 | 5.2° | 0.0° |
| O1 | C9 | N5 | H13 | 174.8° | 180.0° |
| C9 | N5 | C10 | H13 | 180.0° | 180.0° |
| C9 | N5 | C10 | C11 | 99.7° | 180.0° |
| C9 | N5 | C10 | H14 | 21.0° | 60.0° |
| C9 | N5 | C10 | H15 | 139.6° | 60.0° |
| N5 | C10 | C11 | H14 | 120.6° | 120.0° |
| N5 | C10 | C11 | H15 | 120.7° | 120.0° |
| N5 | C10 | C11 | F1 | 61.3° | 60.0° |
| N5 | C10 | C11 | C12 | 179.8° | 180.0° |
| N5 | C10 | C11 | H12 | 59.8° | 60.0° |
| N5 | C10 | H14 | H15 | 117.9° | 120.0° |
| C10 | C11 | F1 | C12 | 120.2° | 120.0° |
| C10 | C11 | F1 | H12 | 119.3° | 120.0° |
| C10 | C11 | C12 | H12 | 120.3° | 120.0° |
| C10 | C11 | C12 | O | 55.9° | 65.0° |
| C10 | C11 | C12 | C14 | 65.4° | 175.0° |
| C10 | C11 | C12 | C13 | 175.2° | 55.0° |
| C11 | C10 | N5 | H13 | 80.3° | 0.0° |
| C11 | C10 | H14 | H15 | 118.0° | 120.0° |
| F1 | C11 | C12 | H12 | 122.6° | 120.0° |
| F1 | C11 | C12 | O | 61.2° | 174.9° |
| F1 | C11 | C12 | C14 | 177.5° | 55.0° |
| F1 | C11 | C12 | C13 | 58.1° | 65.0° |
| F1 | C11 | C10 | H14 | 59.3° | 180.0° |
| F1 | C11 | C10 | H15 | 178.0° | 60.0° |
| C11 | C12 | O | C14 | 121.6° | 119.9° |
| C11 | C12 | O | C13 | 118.6° | 120.0° |
| C11 | C12 | C14 | C13 | 121.2° | 120.0° |
| C11 | C12 | C13 | H1 | 180.0° | 60.0° |
| C11 | C12 | C13 | H2 | 60.0° | 180.0° |
| C11 | C12 | C13 | H3 | 60.0° | 60.0° |
| C12 | C11 | C10 | H14 | 59.6° | 60.0° |
| C12 | C11 | C10 | H15 | 59.1° | 60.0° |
| C11 | C12 | C14 | H16 | 180.0° | 60.0° |
| C11 | C12 | C14 | H17 | 60.0° | 180.0° |
| C11 | C12 | C14 | H18 | 60.0° | 60.0° |
| C11 | C12 | O | H19 | 180.0° | 60.0° |
| O | C12 | C14 | C13 | 122.2° | 120.0° |
| O | C12 | C13 | H1 | 65.2° | 60.1° |
| O | C12 | C13 | H2 | 174.8° | 60.0° |
| O | C12 | C13 | H3 | 54.8° | 180.0° |
| O | C12 | C11 | H12 | 176.2° | 55.0° |
| O | C12 | C14 | H16 | 63.5° | 180.0° |
| O | C12 | C14 | H17 | 56.6° | 60.0° |
| O | C12 | C14 | H18 | 176.5° | 60.0° |
| C14 | C12 | C13 | H1 | 57.4° | 179.9° |
| C14 | C12 | C13 | H2 | 62.6° | 60.0° |
| C14 | C12 | C13 | H3 | 177.4° | 60.0° |
| C14 | C12 | C11 | H12 | 54.9° | 65.0° |
| C12 | C14 | H16 | H17 | 120.1° | 119.9° |
| C12 | C14 | H16 | H18 | 120.0° | 120.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| C14 | C12 | O | H19 | 58.4° | 60.0° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | C11 | H12 | 64.5° | 175.0° |
| C13 | C12 | C14 | H16 | 58.8° | 60.0° |
| C13 | C12 | C14 | H17 | 178.8° | 60.0° |
| C13 | C12 | C14 | H18 | 61.2° | 180.0° |
| C13 | C12 | O | H19 | 61.4° | 180.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C18 | H5 | H6 | 120.0° | 120.1° |
| H4 | C18 | C16 | H10 | 59.2° | 60.0° |
| H5 | C18 | C16 | H10 | 60.9° | 180.0° |
| H6 | C18 | C16 | H10 | 179.1° | 60.0° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H7 | C17 | C16 | H10 | 59.1° | 180.0° |
| H8 | C17 | C16 | H10 | 60.9° | 60.0° |
| H9 | C17 | C16 | H10 | 179.1° | 60.0° |
| H10 | C16 | N6 | H21 | 158.5° | 145.0° |
| H12 | C11 | C10 | H14 | 179.5° | 60.0° |
| H12 | C11 | C10 | H15 | 60.9° | 180.0° |
| H13 | N5 | C10 | H14 | 159.0° | 120.0° |
| H13 | N5 | C10 | H15 | 40.4° | 120.0° |
| H16 | C14 | H17 | H18 | 120.0° | 120.0° |
| H24 | C3 | C2 | H25 | 0.7° | 0.0° |
