XW5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | O07 | sing | 1.43Å | 1.42Å | |
| O07 | C04 | sing | 1.36Å | 1.38Å | |
| F12 | C12 | sing | 1.35Å | 1.35Å | |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| F13 | C13 | sing | 1.35Å | 1.35Å | |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C09 | sing | 1.51Å | 1.51Å | |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C02 | N01 | sing | 1.32Å | 1.34Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | N19 | sing | 1.47Å | 1.48Å | |
| C21 | N19 | sing | 1.47Å | 1.47Å | |
| N19 | C20 | sing | 1.47Å | 1.48Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.08Å | 1.08Å | |
| C05 | H16 | sing | 1.08Å | 1.08Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.09Å | 1.10Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | O07 | C04 | 119.8° | 117.0° |
| O07 | C08 | H17 | 109.5° | 109.5° |
| O07 | C08 | H18 | 109.5° | 109.5° |
| O07 | C08 | H19 | 109.4° | 109.4° |
| O07 | C04 | C05 | 121.9° | 120.8° |
| O07 | C04 | C03 | 118.6° | 120.8° |
| F12 | C12 | C13 | 117.9° | 120.0° |
| F12 | C12 | C11 | 121.8° | 120.0° |
| C05 | C04 | C03 | 119.5° | 118.4° |
| C04 | C05 | C06 | 118.5° | 119.2° |
| C04 | C05 | H16 | 120.7° | 120.4° |
| C04 | C03 | C02 | 120.0° | 119.0° |
| C04 | C03 | H15 | 120.0° | 120.4° |
| F13 | C13 | C12 | 118.4° | 120.0° |
| F13 | C13 | C14 | 121.4° | 120.1° |
| C05 | C06 | C09 | 122.8° | 119.5° |
| C05 | C06 | N01 | 120.1° | 120.9° |
| C06 | C05 | H16 | 120.8° | 120.4° |
| C03 | C02 | N01 | 119.3° | 120.6° |
| C03 | C02 | N02 | 120.3° | 119.6° |
| C02 | C03 | H15 | 120.0° | 120.5° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C12 | C11 | C16 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C13 | C14 | H1 | 120.3° | 119.9° |
| C09 | C06 | N01 | 117.0° | 119.6° |
| C06 | C09 | C10 | 99.2° | 109.4° |
| C06 | C09 | H20 | 112.0° | 109.5° |
| C06 | C09 | H21 | 112.0° | 109.5° |
| C06 | N01 | C02 | 122.6° | 121.8° |
| C11 | C10 | C09 | 118.7° | 109.4° |
| C10 | C11 | C16 | 120.6° | 120.0° |
| C11 | C10 | H5 | 107.1° | 109.5° |
| C11 | C10 | H6 | 107.1° | 109.5° |
| C09 | C10 | H5 | 107.1° | 109.5° |
| C09 | C10 | H6 | 107.1° | 109.5° |
| C10 | C09 | H20 | 112.0° | 109.5° |
| C10 | C09 | H21 | 112.0° | 109.5° |
| N01 | C02 | N02 | 120.3° | 119.7° |
| C02 | N02 | H22 | 109.5° | 120.0° |
| C02 | N02 | H23 | 109.5° | 120.1° |
| C11 | C16 | C15 | 120.3° | 120.1° |
| C11 | C16 | H2 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | C17 | 121.7° | 120.0° |
| C15 | C14 | H1 | 120.3° | 120.1° |
| C16 | C15 | C17 | 118.0° | 119.9° |
| C15 | C16 | H2 | 119.8° | 119.9° |
| C15 | C17 | C18 | 110.7° | 109.5° |
| C15 | C17 | H3 | 109.2° | 109.5° |
| C15 | C17 | H4 | 109.2° | 109.5° |
| C17 | C18 | N19 | 111.9° | 109.5° |
| C18 | C17 | H3 | 109.2° | 109.5° |
| C18 | C17 | H4 | 109.2° | 109.5° |
| C17 | C18 | H13 | 108.9° | 109.5° |
| C17 | C18 | H14 | 108.9° | 109.5° |
| C18 | N19 | C21 | 107.5° | 111.0° |
| C18 | N19 | C20 | 114.3° | 111.0° |
| N19 | C18 | H13 | 108.9° | 109.4° |
| N19 | C18 | H14 | 108.9° | 109.5° |
| C21 | N19 | C20 | 109.3° | 110.9° |
| N19 | C21 | H7 | 109.5° | 109.5° |
| N19 | C21 | H8 | 109.5° | 109.5° |
| N19 | C21 | H9 | 109.5° | 109.4° |
| N19 | C20 | H10 | 109.5° | 109.5° |
| N19 | C20 | H11 | 109.5° | 109.4° |
| N19 | C20 | H12 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.4° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.4° | 109.5° |
| H17 | C08 | H18 | 109.5° | 109.5° |
| H17 | C08 | H19 | 109.5° | 109.5° |
| H18 | C08 | H19 | 109.5° | 109.4° |
| H20 | C09 | H21 | 109.5° | 109.5° |
| H22 | N02 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | O07 | C04 | C05 | 2.4° | 180.0° |
| C08 | O07 | C04 | C03 | 177.3° | 0.0° |
| O07 | C08 | H17 | H18 | 120.0° | 120.0° |
| O07 | C08 | H17 | H19 | 120.0° | 120.0° |
| O07 | C08 | H18 | H19 | 120.0° | 120.0° |
| O07 | C04 | C05 | C03 | 179.7° | 180.0° |
| O07 | C04 | C05 | C06 | 180.0° | 180.0° |
| O07 | C04 | C03 | C02 | 179.9° | 180.0° |
| O07 | C04 | C03 | H15 | 0.1° | 0.0° |
| O07 | C04 | C05 | H16 | 0.0° | 0.1° |
| C04 | O07 | C08 | H17 | 180.0° | 180.0° |
| C04 | O07 | C08 | H18 | 60.0° | 59.9° |
| C04 | O07 | C08 | H19 | 60.0° | 60.0° |
| F12 | C12 | C13 | F13 | 0.4° | 0.2° |
| F12 | C12 | C13 | C11 | 180.0° | 180.0° |
| F12 | C12 | C13 | C14 | 179.7° | 180.0° |
| F12 | C12 | C11 | C10 | 0.9° | 0.0° |
| F12 | C12 | C11 | C16 | 179.8° | 180.0° |
| C04 | C05 | C06 | H16 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C06 | C09 | 177.9° | 180.0° |
| C04 | C05 | C06 | N01 | 0.7° | 0.0° |
| C05 | C04 | C03 | H15 | 179.6° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C04 | C03 | C02 | H15 | 180.0° | 180.0° |
| C04 | C03 | C02 | N01 | 0.5° | 0.1° |
| C04 | C03 | C02 | N02 | 178.6° | 179.7° |
| C03 | C04 | C05 | H16 | 179.7° | 180.0° |
| F13 | C13 | C12 | C14 | 179.3° | 179.8° |
| F13 | C13 | C12 | C11 | 179.6° | 179.7° |
| F13 | C13 | C14 | C15 | 179.1° | 179.8° |
| F13 | C13 | C14 | H1 | 0.9° | 0.3° |
| C05 | C06 | C09 | N01 | 177.3° | 180.0° |
| C05 | C06 | C09 | C10 | 113.5° | 125.0° |
| C05 | C06 | N01 | C02 | 1.7° | 0.0° |
| C05 | C06 | C09 | H20 | 128.1° | 5.0° |
| C05 | C06 | C09 | H21 | 4.7° | 115.0° |
| C03 | C02 | N01 | C06 | 1.6° | 0.1° |
| C03 | C02 | N01 | N02 | 178.1° | 179.8° |
| C03 | C02 | N02 | H22 | 178.0° | 179.7° |
| C03 | C02 | N02 | H23 | 58.1° | 0.2° |
| C13 | C12 | C11 | C10 | 179.1° | 180.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H1 | 179.8° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | C16 | 179.3° | 179.9° |
| C12 | C11 | C10 | C09 | 151.0° | 80.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.1° |
| C12 | C11 | C16 | H2 | 179.7° | 180.0° |
| C12 | C11 | C10 | H5 | 87.7° | 40.0° |
| C12 | C11 | C10 | H6 | 29.6° | 160.0° |
| C13 | C14 | C15 | H1 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C06 | C09 | C10 | C11 | 170.1° | 180.0° |
| C06 | C09 | C10 | H20 | 118.3° | 120.0° |
| C06 | C09 | C10 | H21 | 118.3° | 120.0° |
| C09 | C06 | N01 | C02 | 179.1° | 180.0° |
| C06 | C09 | C10 | H5 | 68.6° | 60.0° |
| C06 | C09 | C10 | H6 | 48.8° | 60.0° |
| C09 | C06 | C05 | H16 | 2.1° | 0.0° |
| C06 | C09 | H20 | H21 | 124.8° | 120.0° |
| N01 | C06 | C09 | C10 | 63.7° | 55.0° |
| C06 | N01 | C02 | N02 | 179.7° | 179.7° |
| N01 | C06 | C05 | H16 | 179.3° | 180.0° |
| N01 | C06 | C09 | H20 | 54.6° | 175.0° |
| N01 | C06 | C09 | H21 | 178.0° | 65.0° |
| C11 | C10 | C09 | H5 | 121.3° | 120.0° |
| C11 | C10 | C09 | H6 | 121.3° | 120.0° |
| C10 | C11 | C16 | C15 | 179.6° | 180.0° |
| C10 | C11 | C16 | H2 | 0.4° | 0.1° |
| C11 | C10 | H5 | H6 | 115.8° | 120.0° |
| C11 | C10 | C09 | H20 | 71.6° | 60.0° |
| C11 | C10 | C09 | H21 | 51.8° | 60.0° |
| C09 | C10 | C11 | C16 | 29.7° | 99.9° |
| C09 | C10 | H5 | H6 | 115.8° | 120.0° |
| C10 | C09 | H20 | H21 | 124.8° | 120.0° |
| N01 | C02 | C03 | H15 | 179.5° | 180.0° |
| N01 | C02 | N02 | H22 | 0.0° | 0.1° |
| N01 | C02 | N02 | H23 | 120.0° | 180.0° |
| N02 | C02 | C03 | H15 | 1.4° | 0.2° |
| C02 | N02 | H22 | H23 | 120.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.8° | 0.1° |
| C11 | C16 | C15 | H2 | 180.0° | 179.9° |
| C11 | C16 | C15 | C17 | 179.8° | 179.9° |
| C16 | C11 | C10 | H5 | 91.6° | 140.1° |
| C16 | C11 | C10 | H6 | 151.1° | 20.1° |
| C14 | C15 | C16 | C17 | 179.5° | 180.0° |
| C14 | C15 | C17 | C18 | 46.4° | 90.0° |
| C14 | C15 | C16 | H2 | 179.2° | 180.0° |
| C14 | C15 | C17 | H3 | 166.6° | 150.0° |
| C14 | C15 | C17 | H4 | 73.8° | 30.0° |
| C16 | C15 | C17 | C18 | 133.1° | 90.0° |
| C16 | C15 | C14 | H1 | 179.3° | 180.0° |
| C16 | C15 | C17 | H3 | 12.9° | 30.0° |
| C16 | C15 | C17 | H4 | 106.8° | 150.0° |
| C15 | C17 | C18 | H3 | 120.2° | 120.0° |
| C15 | C17 | C18 | H4 | 120.2° | 120.0° |
| C15 | C17 | C18 | N19 | 171.4° | 180.0° |
| C17 | C15 | C14 | H1 | 0.2° | 0.0° |
| C17 | C15 | C16 | H2 | 0.2° | 0.1° |
| C15 | C17 | H3 | H4 | 119.5° | 120.0° |
| C15 | C17 | C18 | H13 | 68.2° | 60.0° |
| C15 | C17 | C18 | H14 | 51.1° | 60.0° |
| C17 | C18 | N19 | H13 | 120.4° | 120.0° |
| C17 | C18 | N19 | H14 | 120.4° | 120.0° |
| C17 | C18 | N19 | C21 | 131.6° | 170.0° |
| C17 | C18 | N19 | C20 | 10.2° | 66.1° |
| C18 | C17 | H3 | H4 | 119.4° | 120.0° |
| C17 | C18 | H13 | H14 | 118.9° | 120.0° |
| C18 | N19 | C21 | C20 | 124.5° | 123.9° |
| N19 | C18 | C17 | H3 | 51.2° | 60.0° |
| N19 | C18 | C17 | H4 | 68.4° | 60.0° |
| C18 | N19 | C21 | H7 | 180.0° | 59.9° |
| C18 | N19 | C21 | H8 | 60.0° | 180.0° |
| C18 | N19 | C21 | H9 | 60.0° | 60.0° |
| C18 | N19 | C20 | H10 | 180.0° | 63.9° |
| C18 | N19 | C20 | H11 | 60.0° | 56.1° |
| C18 | N19 | C20 | H12 | 60.0° | 176.1° |
| N19 | C18 | H13 | H14 | 118.9° | 120.0° |
| N19 | C21 | H7 | H8 | 120.0° | 120.1° |
| N19 | C21 | H7 | H9 | 120.0° | 120.0° |
| N19 | C21 | H8 | H9 | 120.0° | 120.0° |
| C21 | N19 | C20 | H10 | 59.6° | 60.0° |
| C21 | N19 | C20 | H11 | 179.6° | 180.0° |
| C21 | N19 | C20 | H12 | 60.5° | 60.0° |
| C21 | N19 | C18 | H13 | 11.2° | 50.0° |
| C21 | N19 | C18 | H14 | 108.0° | 69.9° |
| C20 | N19 | C21 | H7 | 55.5° | 64.0° |
| C20 | N19 | C21 | H8 | 64.5° | 56.1° |
| C20 | N19 | C21 | H9 | 175.5° | 176.0° |
| N19 | C20 | H10 | H11 | 120.0° | 120.0° |
| N19 | C20 | H10 | H12 | 120.0° | 120.0° |
| N19 | C20 | H11 | H12 | 120.0° | 120.0° |
| C20 | N19 | C18 | H13 | 110.2° | 173.9° |
| C20 | N19 | C18 | H14 | 130.5° | 54.0° |
| H3 | C17 | C18 | H13 | 171.6° | 179.9° |
| H3 | C17 | C18 | H14 | 69.1° | 60.0° |
| H4 | C17 | C18 | H13 | 52.0° | 60.0° |
| H4 | C17 | C18 | H14 | 171.3° | 180.0° |
| H5 | C10 | C09 | H20 | 49.7° | 180.0° |
| H5 | C10 | C09 | H21 | 173.1° | 60.0° |
| H6 | C10 | C09 | H20 | 167.1° | 60.0° |
| H6 | C10 | C09 | H21 | 69.5° | 180.0° |
| H7 | C21 | H8 | H9 | 120.0° | 120.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
| H17 | C08 | H18 | H19 | 120.0° | 120.0° |
