XWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O11 | sing | 1.43Å | 1.45Å | |
| C2 | N3 | doub | 1.29Å | 1.33Å | |
| C2 | N6 | sing | 1.37Å | 1.45Å | |
| N3 | N4 | sing | 1.40Å | 1.37Å | |
| N4 | C5 | sing | 1.35Å | 1.39Å | |
| C5 | N6 | sing | 1.35Å | 1.40Å | |
| C5 | O8 | doub | 1.22Å | 1.20Å | |
| N6 | C7 | sing | 1.46Å | 1.48Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | C10 | sing | 1.53Å | 1.51Å | |
| O11 | C16 | sing | 1.36Å | 1.39Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | C19 | sing | 1.43Å | 1.41Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.56Å | |
| C19 | N24 | trip | 1.14Å | 1.16Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| C20 | C23 | sing | 1.53Å | 1.53Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H45 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C23 | H47 | sing | 1.09Å | 1.10Å | |
| C23 | H48 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| N4 | H27 | sing | 0.97Å | 1.00Å | |
| C7 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O11 | 116.5° | 109.5° |
| C1 | C2 | N3 | 123.9° | 125.6° |
| C1 | C2 | N6 | 126.3° | 125.6° |
| C2 | C1 | H25 | 107.7° | 109.5° |
| C2 | C1 | H26 | 107.7° | 109.5° |
| C1 | O11 | C16 | 119.4° | 117.0° |
| O11 | C1 | H25 | 107.7° | 109.5° |
| O11 | C1 | H26 | 107.7° | 109.5° |
| N3 | C2 | N6 | 109.7° | 108.8° |
| C2 | N3 | N4 | 105.7° | 108.2° |
| C2 | N6 | C5 | 106.6° | 108.3° |
| C2 | N6 | C7 | 129.4° | 125.8° |
| N3 | N4 | C5 | 113.7° | 107.3° |
| N3 | N4 | H27 | 123.1° | 126.3° |
| N4 | C5 | N6 | 104.2° | 107.4° |
| N4 | C5 | O8 | 126.7° | 126.3° |
| C5 | N4 | H27 | 123.2° | 126.4° |
| N6 | C5 | O8 | 129.1° | 126.3° |
| C5 | N6 | C7 | 123.7° | 125.9° |
| N6 | C7 | C9 | 110.7° | 109.5° |
| N6 | C7 | C10 | 112.3° | 109.5° |
| N6 | C7 | H28 | 107.9° | 109.5° |
| C9 | C7 | C10 | 110.8° | 109.4° |
| C9 | C7 | H28 | 107.3° | 109.4° |
| C7 | C9 | H31 | 109.5° | 109.5° |
| C7 | C9 | H29 | 109.5° | 109.5° |
| C7 | C9 | H30 | 109.4° | 109.5° |
| C7 | C10 | H33 | 109.5° | 109.5° |
| C7 | C10 | H34 | 109.5° | 109.5° |
| C7 | C10 | H32 | 109.5° | 109.5° |
| C10 | C7 | H28 | 107.5° | 109.5° |
| O11 | C16 | C15 | 121.6° | 119.9° |
| O11 | C16 | C17 | 116.8° | 120.0° |
| C13 | C12 | C17 | 123.9° | 119.9° |
| C12 | C13 | C14 | 122.1° | 119.8° |
| C12 | C13 | C19 | 117.3° | 120.1° |
| C13 | C12 | H35 | 118.1° | 120.1° |
| C12 | C17 | C16 | 113.9° | 120.1° |
| C12 | C17 | C20 | 121.6° | 119.9° |
| C17 | C12 | H35 | 118.1° | 120.1° |
| C14 | C13 | C19 | 120.5° | 120.1° |
| C13 | C14 | C15 | 117.5° | 119.9° |
| C13 | C14 | C18 | 121.8° | 120.0° |
| C13 | C19 | N24 | 177.9° | 180.0° |
| C15 | C14 | C18 | 120.6° | 120.1° |
| C14 | C15 | C16 | 121.0° | 120.1° |
| C14 | C15 | H36 | 119.5° | 119.9° |
| C14 | C18 | H37 | 109.5° | 109.5° |
| C14 | C18 | H38 | 109.5° | 109.4° |
| C14 | C18 | H39 | 109.5° | 109.5° |
| C15 | C16 | C17 | 121.5° | 120.2° |
| C16 | C15 | H36 | 119.5° | 119.9° |
| C16 | C17 | C20 | 124.5° | 119.9° |
| C17 | C20 | C21 | 109.9° | 109.5° |
| C17 | C20 | C22 | 111.6° | 109.5° |
| C17 | C20 | C23 | 111.8° | 109.5° |
| C21 | C20 | C22 | 109.0° | 109.5° |
| C21 | C20 | C23 | 108.0° | 109.4° |
| C20 | C21 | H42 | 109.5° | 109.5° |
| C20 | C21 | H40 | 109.5° | 109.5° |
| C20 | C21 | H41 | 109.4° | 109.5° |
| C22 | C20 | C23 | 106.4° | 109.5° |
| C20 | C22 | H45 | 109.5° | 109.5° |
| C20 | C22 | H44 | 109.5° | 109.5° |
| C20 | C22 | H43 | 109.5° | 109.4° |
| C20 | C23 | H46 | 109.5° | 109.5° |
| C20 | C23 | H47 | 109.5° | 109.5° |
| C20 | C23 | H48 | 109.5° | 109.4° |
| H33 | C10 | H34 | 109.4° | 109.5° |
| H33 | C10 | H32 | 109.4° | 109.5° |
| H34 | C10 | H32 | 109.5° | 109.4° |
| H37 | C18 | H38 | 109.5° | 109.5° |
| H37 | C18 | H39 | 109.4° | 109.5° |
| H38 | C18 | H39 | 109.5° | 109.5° |
| H42 | C21 | H40 | 109.5° | 109.5° |
| H42 | C21 | H41 | 109.5° | 109.4° |
| H40 | C21 | H41 | 109.5° | 109.5° |
| H45 | C22 | H44 | 109.5° | 109.5° |
| H45 | C22 | H43 | 109.4° | 109.4° |
| H44 | C22 | H43 | 109.5° | 109.5° |
| H46 | C23 | H47 | 109.5° | 109.5° |
| H46 | C23 | H48 | 109.4° | 109.4° |
| H47 | C23 | H48 | 109.5° | 109.5° |
| H25 | C1 | H26 | 109.5° | 109.4° |
| H31 | C9 | H29 | 109.5° | 109.5° |
| H31 | C9 | H30 | 109.5° | 109.4° |
| H29 | C9 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O11 | H25 | 121.0° | 120.0° |
| C2 | C1 | O11 | H26 | 121.0° | 120.0° |
| C1 | C2 | N3 | N6 | 175.9° | 179.7° |
| C1 | C2 | N3 | N4 | 177.2° | 180.0° |
| C1 | C2 | N6 | C5 | 178.1° | 179.8° |
| C1 | C2 | N6 | C7 | 7.6° | 0.0° |
| C2 | C1 | O11 | C16 | 177.9° | 180.0° |
| C2 | C1 | H25 | H26 | 116.8° | 120.0° |
| O11 | C1 | C2 | N3 | 125.9° | 0.1° |
| O11 | C1 | C2 | N6 | 58.9° | 179.7° |
| C1 | O11 | C16 | C15 | 1.2° | 0.0° |
| C1 | O11 | C16 | C17 | 179.7° | 180.0° |
| O11 | C1 | H25 | H26 | 116.8° | 120.0° |
| C2 | N3 | N4 | C5 | 0.2° | 0.0° |
| N3 | C2 | N6 | C5 | 2.3° | 0.4° |
| N3 | C2 | N6 | C7 | 176.6° | 179.8° |
| N3 | C2 | C1 | H25 | 113.1° | 120.1° |
| N3 | C2 | C1 | H26 | 4.9° | 120.0° |
| C2 | N3 | N4 | H27 | 179.8° | 179.9° |
| N6 | C2 | N3 | N4 | 1.3° | 0.2° |
| C2 | N6 | C5 | N4 | 2.3° | 0.5° |
| C2 | N6 | C5 | C7 | 174.7° | 179.8° |
| C2 | N6 | C5 | O8 | 178.2° | 179.9° |
| C2 | N6 | C7 | C9 | 104.2° | 120.0° |
| C2 | N6 | C7 | C10 | 131.3° | 120.0° |
| N6 | C2 | C1 | H25 | 62.1° | 60.3° |
| N6 | C2 | C1 | H26 | 179.9° | 59.7° |
| C2 | N6 | C7 | H28 | 13.0° | 0.0° |
| N3 | N4 | C5 | H27 | 180.0° | 179.9° |
| N3 | N4 | C5 | N6 | 1.6° | 0.3° |
| N3 | N4 | C5 | O8 | 178.8° | 180.0° |
| N4 | C5 | N6 | O8 | 179.5° | 179.7° |
| N4 | C5 | N6 | C7 | 177.0° | 179.7° |
| C5 | N6 | C7 | C9 | 69.2° | 59.8° |
| C5 | N6 | C7 | C10 | 55.2° | 60.2° |
| N6 | C5 | N4 | H27 | 178.3° | 179.8° |
| C5 | N6 | C7 | H28 | 173.5° | 179.8° |
| O8 | C5 | N6 | C7 | 3.5° | 0.1° |
| O8 | C5 | N4 | H27 | 1.2° | 0.1° |
| N6 | C7 | C9 | C10 | 125.3° | 120.0° |
| N6 | C7 | C9 | H28 | 117.6° | 120.0° |
| N6 | C7 | C10 | H28 | 118.6° | 120.0° |
| N6 | C7 | C10 | H33 | 180.0° | 180.0° |
| N6 | C7 | C10 | H34 | 60.0° | 60.0° |
| N6 | C7 | C10 | H32 | 60.0° | 60.0° |
| N6 | C7 | C9 | H31 | 180.0° | 59.9° |
| N6 | C7 | C9 | H29 | 60.0° | 180.0° |
| N6 | C7 | C9 | H30 | 60.0° | 60.0° |
| C9 | C7 | C10 | H28 | 117.0° | 120.0° |
| C9 | C7 | C10 | H33 | 55.6° | 60.0° |
| C9 | C7 | C10 | H34 | 64.4° | 60.0° |
| C9 | C7 | C10 | H32 | 175.6° | 180.0° |
| C7 | C9 | H31 | H29 | 120.0° | 120.1° |
| C7 | C9 | H31 | H30 | 120.0° | 120.0° |
| C7 | C9 | H29 | H30 | 120.0° | 120.0° |
| C7 | C10 | H33 | H34 | 120.0° | 120.0° |
| C7 | C10 | H33 | H32 | 120.0° | 120.0° |
| C7 | C10 | H34 | H32 | 120.0° | 120.0° |
| C10 | C7 | C9 | H31 | 54.7° | 60.0° |
| C10 | C7 | C9 | H29 | 174.7° | 60.0° |
| C10 | C7 | C9 | H30 | 65.3° | 180.0° |
| O11 | C16 | C17 | C12 | 178.9° | 179.2° |
| O11 | C16 | C15 | C14 | 179.6° | 179.5° |
| O11 | C16 | C15 | C17 | 178.3° | 180.0° |
| O11 | C16 | C17 | C20 | 0.9° | 0.0° |
| O11 | C16 | C15 | H36 | 0.4° | 0.0° |
| C16 | O11 | C1 | H25 | 56.9° | 60.0° |
| C16 | O11 | C1 | H26 | 61.1° | 59.9° |
| C13 | C12 | C17 | H35 | 180.0° | 179.9° |
| C12 | C13 | C14 | C19 | 178.4° | 179.7° |
| C12 | C13 | C14 | C15 | 1.9° | 0.3° |
| C12 | C13 | C14 | C18 | 180.0° | 179.7° |
| C13 | C12 | C17 | C16 | 0.4° | 0.5° |
| C13 | C12 | C17 | C20 | 179.4° | 179.7° |
| C12 | C13 | C19 | N24 | 22.9° | 123.4° |
| C17 | C12 | C13 | C14 | 1.2° | 0.0° |
| C17 | C12 | C13 | C19 | 179.7° | 179.7° |
| C12 | C17 | C16 | C15 | 0.4° | 0.8° |
| C12 | C17 | C16 | C20 | 179.8° | 179.2° |
| C12 | C17 | C20 | C21 | 116.0° | 0.8° |
| C12 | C17 | C20 | C22 | 122.9° | 120.8° |
| C12 | C17 | C20 | C23 | 3.9° | 119.2° |
| C13 | C14 | C15 | C18 | 178.1° | 179.9° |
| C13 | C14 | C15 | C16 | 2.0° | 0.0° |
| C14 | C13 | C19 | N24 | 155.5° | 56.3° |
| C13 | C14 | C15 | H36 | 178.1° | 179.4° |
| C13 | C14 | C18 | H37 | 89.0° | 90.0° |
| C13 | C14 | C18 | H38 | 151.0° | 150.0° |
| C13 | C14 | C18 | H39 | 31.0° | 30.1° |
| C14 | C13 | C12 | H35 | 178.8° | 180.0° |
| C19 | C13 | C14 | C15 | 179.7° | 180.0° |
| C19 | C13 | C14 | C18 | 1.6° | 0.0° |
| C19 | C13 | C12 | H35 | 0.4° | 0.3° |
| C14 | C15 | C16 | H36 | 180.0° | 179.4° |
| C14 | C15 | C16 | C17 | 1.3° | 0.5° |
| C15 | C14 | C18 | H37 | 89.0° | 90.0° |
| C15 | C14 | C18 | H38 | 31.0° | 30.0° |
| C15 | C14 | C18 | H39 | 151.0° | 150.0° |
| C18 | C14 | C15 | C16 | 180.0° | 180.0° |
| C18 | C14 | C15 | H36 | 0.0° | 0.5° |
| C14 | C18 | H37 | H38 | 120.0° | 120.0° |
| C14 | C18 | H37 | H39 | 120.0° | 120.0° |
| C14 | C18 | H38 | H39 | 120.0° | 120.0° |
| C15 | C16 | C17 | C20 | 179.3° | 180.0° |
| C16 | C17 | C20 | C21 | 64.3° | 180.0° |
| C16 | C17 | C20 | C22 | 56.8° | 60.0° |
| C16 | C17 | C20 | C23 | 175.8° | 60.0° |
| C17 | C16 | C15 | H36 | 178.8° | 180.0° |
| C16 | C17 | C12 | H35 | 179.6° | 179.4° |
| C17 | C20 | C21 | C22 | 122.6° | 120.0° |
| C17 | C20 | C21 | C23 | 122.2° | 120.0° |
| C17 | C20 | C22 | C23 | 122.2° | 120.0° |
| C17 | C20 | C21 | H42 | 180.0° | 60.0° |
| C17 | C20 | C21 | H40 | 60.0° | 180.0° |
| C17 | C20 | C21 | H41 | 60.0° | 59.9° |
| C17 | C20 | C22 | H45 | 180.0° | 59.9° |
| C17 | C20 | C22 | H44 | 60.0° | 180.0° |
| C17 | C20 | C22 | H43 | 60.0° | 60.0° |
| C17 | C20 | C23 | H46 | 180.0° | 59.9° |
| C17 | C20 | C23 | H47 | 60.0° | 180.0° |
| C17 | C20 | C23 | H48 | 60.0° | 60.0° |
| C20 | C17 | C12 | H35 | 0.6° | 0.2° |
| C21 | C20 | C22 | C23 | 116.2° | 119.9° |
| C20 | C21 | H42 | H40 | 120.0° | 120.0° |
| C20 | C21 | H42 | H41 | 120.0° | 120.0° |
| C20 | C21 | H40 | H41 | 120.0° | 120.1° |
| C21 | C20 | C22 | H45 | 58.4° | 180.0° |
| C21 | C20 | C22 | H44 | 61.6° | 59.9° |
| C21 | C20 | C22 | H43 | 178.4° | 60.1° |
| C21 | C20 | C23 | H46 | 58.9° | 60.1° |
| C21 | C20 | C23 | H47 | 179.0° | 60.0° |
| C21 | C20 | C23 | H48 | 61.0° | 180.0° |
| C22 | C20 | C21 | H42 | 57.4° | 60.1° |
| C22 | C20 | C21 | H40 | 177.4° | 59.9° |
| C22 | C20 | C21 | H41 | 62.6° | 180.0° |
| C20 | C22 | H45 | H44 | 120.0° | 120.1° |
| C20 | C22 | H45 | H43 | 120.0° | 119.9° |
| C20 | C22 | H44 | H43 | 120.0° | 120.0° |
| C22 | C20 | C23 | H46 | 58.0° | 180.0° |
| C22 | C20 | C23 | H47 | 62.1° | 59.9° |
| C22 | C20 | C23 | H48 | 177.9° | 60.0° |
| C23 | C20 | C21 | H42 | 57.8° | 180.0° |
| C23 | C20 | C21 | H40 | 62.2° | 60.0° |
| C23 | C20 | C21 | H41 | 177.8° | 60.1° |
| C23 | C20 | C22 | H45 | 57.8° | 60.1° |
| C23 | C20 | C22 | H44 | 177.8° | 60.0° |
| C23 | C20 | C22 | H43 | 62.2° | 180.0° |
| C20 | C23 | H46 | H47 | 120.0° | 120.1° |
| C20 | C23 | H46 | H48 | 120.0° | 119.9° |
| C20 | C23 | H47 | H48 | 120.0° | 119.9° |
| H33 | C10 | H34 | H32 | 119.9° | 120.0° |
| H33 | C10 | C7 | H28 | 61.4° | 60.0° |
| H34 | C10 | C7 | H28 | 178.6° | 180.0° |
| H32 | C10 | C7 | H28 | 58.6° | 60.0° |
| H37 | C18 | H38 | H39 | 120.0° | 120.0° |
| H42 | C21 | H40 | H41 | 120.0° | 119.9° |
| H45 | C22 | H44 | H43 | 120.0° | 120.0° |
| H46 | C23 | H47 | H48 | 120.0° | 120.0° |
| H28 | C7 | C9 | H31 | 62.4° | 180.0° |
| H28 | C7 | C9 | H29 | 57.6° | 60.0° |
| H28 | C7 | C9 | H30 | 177.6° | 60.0° |
| H31 | C9 | H29 | H30 | 120.0° | 120.0° |
