YWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N04 | doub | 1.31Å | 1.31Å | Aromatic |
| C03 | N02 | sing | 1.34Å | 1.35Å | Aromatic |
| N04 | C05 | sing | 1.33Å | 1.38Å | Aromatic |
| N02 | C01 | sing | 1.46Å | 1.46Å | |
| N02 | N32 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | N32 | doub | 1.31Å | 1.31Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.50Å | |
| C06 | O07 | sing | 1.45Å | 1.44Å | |
| O07 | C08 | sing | 1.35Å | 1.37Å | |
| C08 | N10 | sing | 1.35Å | 1.35Å | |
| C08 | O09 | doub | 1.22Å | 1.22Å | |
| N10 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.54Å | 1.55Å | |
| C12 | C13 | sing | 1.54Å | 1.55Å | |
| C11 | C20 | sing | 1.51Å | 1.52Å | |
| F19 | C18 | sing | 1.35Å | 1.35Å | |
| C20 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C21 | sing | 1.48Å | 1.49Å | |
| O22 | C21 | doub | 1.22Å | 1.22Å | |
| C21 | N23 | sing | 1.35Å | 1.36Å | |
| CL30 | C29 | sing | 1.74Å | 1.80Å | |
| C31 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C31 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| N23 | C24 | sing | 1.40Å | 1.40Å | |
| C29 | C27 | sing | 1.39Å | 1.37Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | F28 | sing | 1.35Å | 1.35Å | |
| C27 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| N10 | H13 | sing | 0.97Å | 1.00Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| N23 | H15 | sing | 0.97Å | 1.00Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | C03 | N02 | 110.4° | 108.1° |
| C03 | N04 | C05 | 104.2° | 109.8° |
| N04 | C03 | H10 | 124.8° | 125.9° |
| C03 | N02 | C01 | 131.1° | 126.8° |
| C03 | N02 | N32 | 108.4° | 106.4° |
| N02 | C03 | H10 | 124.8° | 126.0° |
| N04 | C05 | N32 | 113.6° | 108.9° |
| N04 | C05 | C06 | 120.9° | 125.5° |
| C01 | N02 | N32 | 120.4° | 126.8° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| N02 | C01 | H9 | 109.5° | 109.5° |
| N02 | N32 | C05 | 103.3° | 106.8° |
| N32 | C05 | C06 | 125.5° | 125.6° |
| C05 | C06 | O07 | 112.7° | 109.5° |
| C05 | C06 | H11 | 108.7° | 109.5° |
| C05 | C06 | H12 | 108.7° | 109.5° |
| C06 | O07 | C08 | 117.9° | 117.0° |
| O07 | C06 | H11 | 108.7° | 109.5° |
| O07 | C06 | H12 | 108.6° | 109.5° |
| O07 | C08 | N10 | 110.5° | 120.0° |
| O07 | C08 | O09 | 123.3° | 120.0° |
| N10 | C08 | O09 | 126.2° | 120.0° |
| C08 | N10 | C11 | 121.8° | 120.0° |
| C08 | N10 | H13 | 119.1° | 120.0° |
| N10 | C11 | C12 | 111.2° | 110.4° |
| N10 | C11 | C20 | 112.4° | 110.3° |
| N10 | C11 | H1 | 111.0° | 110.3° |
| C11 | N10 | H13 | 119.1° | 119.9° |
| C11 | C12 | C13 | 106.2° | 102.3° |
| C12 | C11 | C20 | 101.9° | 105.2° |
| C12 | C11 | H1 | 109.8° | 110.3° |
| C11 | C12 | H2 | 110.3° | 110.9° |
| C11 | C12 | H3 | 110.3° | 110.8° |
| C12 | C13 | C14 | 103.0° | 105.1° |
| C13 | C12 | H2 | 110.3° | 110.8° |
| C13 | C12 | H3 | 110.3° | 110.8° |
| C12 | C13 | H4 | 111.1° | 110.3° |
| C12 | C13 | H5 | 111.1° | 110.3° |
| C11 | C20 | C18 | 128.6° | 130.3° |
| C11 | C20 | C14 | 112.1° | 109.8° |
| C20 | C11 | H1 | 110.2° | 110.3° |
| F19 | C18 | C20 | 120.9° | 119.7° |
| F19 | C18 | C17 | 118.3° | 119.8° |
| C18 | C20 | C14 | 119.2° | 119.9° |
| C20 | C18 | C17 | 120.9° | 120.5° |
| C20 | C14 | C13 | 110.1° | 109.8° |
| C20 | C14 | C15 | 121.0° | 119.8° |
| C18 | C17 | C16 | 119.8° | 120.0° |
| C18 | C17 | H14 | 120.1° | 119.9° |
| C13 | C14 | C15 | 128.9° | 130.4° |
| C14 | C13 | H4 | 111.1° | 110.3° |
| C14 | C13 | H5 | 111.1° | 110.3° |
| C14 | C15 | C16 | 118.5° | 120.0° |
| C14 | C15 | C21 | 117.5° | 120.0° |
| C17 | C16 | C15 | 120.6° | 119.8° |
| C17 | C16 | H6 | 119.7° | 120.1° |
| C16 | C17 | H14 | 120.1° | 120.0° |
| C16 | C15 | C21 | 123.9° | 120.0° |
| C15 | C16 | H6 | 119.7° | 120.1° |
| C15 | C21 | O22 | 123.1° | 120.0° |
| C15 | C21 | N23 | 113.9° | 120.0° |
| O22 | C21 | N23 | 123.0° | 120.0° |
| C21 | N23 | C24 | 127.3° | 120.0° |
| C21 | N23 | H15 | 116.4° | 120.0° |
| CL30 | C29 | C31 | 117.4° | 120.0° |
| CL30 | C29 | C27 | 120.8° | 120.0° |
| C29 | C31 | C24 | 119.3° | 120.0° |
| C31 | C29 | C27 | 121.8° | 120.0° |
| C29 | C31 | H18 | 120.4° | 120.1° |
| C31 | C24 | N23 | 120.3° | 120.1° |
| C31 | C24 | C25 | 119.0° | 119.9° |
| C24 | C31 | H18 | 120.3° | 120.0° |
| N23 | C24 | C25 | 120.5° | 120.0° |
| C24 | N23 | H15 | 116.4° | 120.0° |
| C29 | C27 | F28 | 121.9° | 120.0° |
| C29 | C27 | C26 | 119.2° | 120.0° |
| C24 | C25 | C26 | 120.6° | 119.9° |
| C24 | C25 | H16 | 119.7° | 120.0° |
| F28 | C27 | C26 | 118.9° | 120.0° |
| C27 | C26 | C25 | 120.0° | 120.1° |
| C27 | C26 | H17 | 120.0° | 119.9° |
| C26 | C25 | H16 | 119.7° | 120.0° |
| C25 | C26 | H17 | 120.0° | 119.9° |
| H2 | C12 | H3 | 109.5° | 110.9° |
| H4 | C13 | H5 | 109.5° | 110.4° |
| H7 | C01 | H8 | 109.4° | 109.4° |
| H7 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C03 | N02 | H10 | 180.0° | 180.0° |
| N04 | C03 | N02 | C01 | 179.9° | 180.0° |
| N04 | C03 | N02 | N32 | 0.0° | 0.2° |
| C03 | N04 | C05 | N32 | 0.3° | 0.2° |
| C03 | N04 | C05 | C06 | 179.5° | 180.0° |
| N02 | C03 | N04 | C05 | 0.2° | 0.0° |
| C03 | N02 | C01 | N32 | 179.9° | 179.8° |
| C03 | N02 | N32 | C05 | 0.1° | 0.3° |
| C03 | N02 | C01 | H7 | 179.9° | 89.8° |
| C03 | N02 | C01 | H8 | 60.1° | 30.2° |
| C03 | N02 | C01 | H9 | 59.9° | 150.3° |
| N04 | C05 | N32 | N02 | 0.3° | 0.3° |
| N04 | C05 | N32 | C06 | 179.2° | 179.8° |
| N04 | C05 | C06 | O07 | 91.3° | 90.0° |
| C05 | N04 | C03 | H10 | 179.8° | 180.0° |
| N04 | C05 | C06 | H11 | 148.2° | 150.0° |
| N04 | C05 | C06 | H12 | 29.2° | 30.1° |
| C01 | N02 | N32 | C05 | 179.9° | 179.9° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H9 | 120.0° | 120.0° |
| N02 | C01 | H8 | H9 | 120.0° | 120.1° |
| C01 | N02 | C03 | H10 | 0.1° | 0.0° |
| N02 | N32 | C05 | C06 | 179.4° | 179.9° |
| N32 | N02 | C01 | H7 | 0.0° | 90.0° |
| N32 | N02 | C01 | H8 | 120.0° | 150.0° |
| N32 | N02 | C01 | H9 | 120.0° | 30.0° |
| N32 | N02 | C03 | H10 | 180.0° | 179.8° |
| N32 | C05 | C06 | O07 | 89.6° | 89.7° |
| N32 | C05 | C06 | H11 | 30.9° | 30.3° |
| N32 | C05 | C06 | H12 | 150.0° | 150.2° |
| C05 | C06 | O07 | H11 | 120.5° | 120.0° |
| C05 | C06 | O07 | H12 | 120.5° | 120.1° |
| C05 | C06 | O07 | C08 | 104.9° | 180.0° |
| C05 | C06 | H11 | H12 | 118.6° | 120.0° |
| C06 | O07 | C08 | N10 | 174.5° | 180.0° |
| C06 | O07 | C08 | O09 | 6.1° | 0.0° |
| O07 | C06 | H11 | H12 | 118.5° | 120.0° |
| O07 | C08 | N10 | O09 | 179.5° | 180.0° |
| O07 | C08 | N10 | C11 | 146.6° | 180.0° |
| C08 | O07 | C06 | H11 | 15.6° | 60.0° |
| C08 | O07 | C06 | H12 | 134.7° | 60.0° |
| O07 | C08 | N10 | H13 | 33.4° | 0.0° |
| C08 | N10 | C11 | H13 | 180.0° | 180.0° |
| C08 | N10 | C11 | C12 | 89.1° | 157.7° |
| C08 | N10 | C11 | C20 | 157.4° | 86.5° |
| C08 | N10 | C11 | H1 | 33.5° | 35.6° |
| O09 | C08 | N10 | C11 | 34.0° | 0.0° |
| O09 | C08 | N10 | H13 | 146.0° | 180.0° |
| N10 | C11 | C12 | C20 | 120.0° | 119.0° |
| N10 | C11 | C12 | H1 | 123.3° | 122.1° |
| N10 | C11 | C12 | C13 | 144.9° | 145.3° |
| N10 | C11 | C20 | H1 | 124.4° | 122.1° |
| N10 | C11 | C20 | C18 | 45.3° | 43.9° |
| N10 | C11 | C20 | C14 | 135.3° | 136.2° |
| N10 | C11 | C12 | H2 | 95.6° | 96.5° |
| N10 | C11 | C12 | H3 | 25.4° | 27.1° |
| C11 | C12 | C13 | H2 | 119.5° | 118.2° |
| C11 | C12 | C13 | H3 | 119.5° | 118.2° |
| C12 | C11 | C20 | H1 | 116.5° | 118.9° |
| C12 | C11 | C20 | C18 | 164.4° | 162.9° |
| C12 | C11 | C20 | C14 | 16.2° | 17.2° |
| C11 | C12 | C13 | C14 | 24.8° | 26.2° |
| C11 | C12 | H2 | H3 | 121.5° | 123.6° |
| C11 | C12 | C13 | H4 | 94.1° | 92.7° |
| C11 | C12 | C13 | H5 | 143.8° | 145.2° |
| C12 | C11 | N10 | H13 | 90.9° | 22.3° |
| C13 | C12 | C11 | C20 | 24.9° | 26.3° |
| C12 | C13 | C14 | C20 | 15.2° | 17.1° |
| C12 | C13 | C14 | H4 | 119.0° | 118.9° |
| C12 | C13 | C14 | H5 | 119.0° | 118.9° |
| C12 | C13 | C14 | C15 | 164.6° | 162.9° |
| C13 | C12 | C11 | H1 | 91.9° | 92.7° |
| C13 | C12 | H2 | H3 | 121.5° | 123.5° |
| C12 | C13 | H4 | H5 | 123.0° | 122.1° |
| C11 | C20 | C18 | F19 | 0.7° | 0.1° |
| C11 | C20 | C18 | C14 | 179.3° | 179.9° |
| C11 | C20 | C18 | C17 | 179.8° | 180.0° |
| C11 | C20 | C14 | C13 | 0.7° | 0.0° |
| C11 | C20 | C14 | C15 | 179.5° | 179.9° |
| C20 | C11 | C12 | H2 | 144.4° | 144.5° |
| C20 | C11 | C12 | H3 | 94.6° | 91.9° |
| C20 | C11 | N10 | H13 | 22.6° | 93.5° |
| F19 | C18 | C20 | C17 | 179.5° | 179.9° |
| F19 | C18 | C20 | C14 | 180.0° | 180.0° |
| F19 | C18 | C17 | C16 | 179.6° | 180.0° |
| F19 | C18 | C17 | H14 | 0.4° | 0.1° |
| C18 | C20 | C14 | C13 | 179.9° | 179.9° |
| C18 | C20 | C14 | C15 | 0.1° | 0.1° |
| C20 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C20 | C11 | H1 | 79.1° | 78.2° |
| C20 | C18 | C17 | H14 | 179.9° | 180.0° |
| C14 | C20 | C18 | C17 | 0.4° | 0.1° |
| C20 | C14 | C13 | C15 | 179.7° | 180.0° |
| C20 | C14 | C15 | C16 | 0.6° | 0.0° |
| C20 | C14 | C15 | C21 | 178.5° | 180.0° |
| C14 | C20 | C11 | H1 | 100.3° | 101.7° |
| C20 | C14 | C13 | H4 | 103.8° | 101.8° |
| C20 | C14 | C13 | H5 | 134.2° | 136.0° |
| C18 | C17 | C16 | H14 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.6° | 0.1° |
| C18 | C17 | C16 | H6 | 179.3° | 179.9° |
| C13 | C14 | C15 | C16 | 179.1° | 180.0° |
| C13 | C14 | C15 | C21 | 1.3° | 0.0° |
| C14 | C13 | C12 | H2 | 144.3° | 144.5° |
| C14 | C13 | C12 | H3 | 94.7° | 91.9° |
| C14 | C13 | H4 | H5 | 123.0° | 122.2° |
| C14 | C15 | C16 | C17 | 1.0° | 0.0° |
| C14 | C15 | C16 | C21 | 177.7° | 180.0° |
| C14 | C15 | C21 | O22 | 133.0° | 0.0° |
| C14 | C15 | C21 | N23 | 45.1° | 180.0° |
| C15 | C14 | C13 | H4 | 76.5° | 78.2° |
| C15 | C14 | C13 | H5 | 45.6° | 44.0° |
| C14 | C15 | C16 | H6 | 179.0° | 180.0° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | C21 | 178.7° | 180.0° |
| C16 | C15 | C21 | O22 | 44.7° | 180.0° |
| C16 | C15 | C21 | N23 | 137.1° | 0.0° |
| C15 | C16 | C17 | H14 | 179.4° | 180.0° |
| C15 | C21 | O22 | N23 | 178.0° | 180.0° |
| C15 | C21 | N23 | C24 | 175.1° | 174.7° |
| C21 | C15 | C16 | H6 | 1.3° | 0.0° |
| C15 | C21 | N23 | H15 | 4.9° | 5.3° |
| O22 | C21 | N23 | C24 | 3.0° | 5.3° |
| O22 | C21 | N23 | H15 | 177.0° | 174.7° |
| C21 | N23 | C24 | C31 | 24.0° | 33.5° |
| C21 | N23 | C24 | H15 | 180.0° | 179.9° |
| C21 | N23 | C24 | C25 | 160.9° | 146.8° |
| CL30 | C29 | C31 | C27 | 179.9° | 179.7° |
| CL30 | C29 | C31 | C24 | 178.7° | 179.8° |
| CL30 | C29 | C27 | F28 | 0.1° | 0.1° |
| CL30 | C29 | C27 | C26 | 179.7° | 180.0° |
| CL30 | C29 | C31 | H18 | 1.3° | 0.3° |
| C29 | C31 | C24 | H18 | 180.0° | 179.5° |
| C29 | C31 | C24 | N23 | 177.4° | 179.7° |
| C29 | C31 | C24 | C25 | 2.3° | 0.5° |
| C31 | C29 | C27 | F28 | 179.8° | 179.8° |
| C31 | C29 | C27 | C26 | 0.3° | 0.2° |
| C31 | C24 | N23 | C25 | 175.0° | 179.7° |
| C24 | C31 | C29 | C27 | 1.4° | 0.5° |
| C31 | C24 | C25 | C26 | 2.2° | 0.2° |
| C31 | C24 | N23 | H15 | 156.0° | 146.4° |
| C31 | C24 | C25 | H16 | 177.7° | 179.7° |
| N23 | C24 | C25 | C26 | 177.3° | 180.0° |
| N23 | C24 | C25 | H16 | 2.6° | 0.0° |
| N23 | C24 | C31 | H18 | 2.6° | 0.3° |
| C29 | C27 | F28 | C26 | 179.9° | 180.0° |
| C29 | C27 | C26 | C25 | 0.2° | 0.1° |
| C29 | C27 | C26 | H17 | 179.8° | 180.0° |
| C27 | C29 | C31 | H18 | 178.6° | 180.0° |
| C24 | C25 | C26 | C27 | 1.2° | 0.1° |
| C24 | C25 | C26 | H16 | 180.0° | 179.9° |
| C25 | C24 | N23 | H15 | 19.1° | 33.3° |
| C24 | C25 | C26 | H17 | 178.8° | 180.0° |
| C25 | C24 | C31 | H18 | 177.7° | 180.0° |
| F28 | C27 | C26 | C25 | 179.9° | 179.9° |
| F28 | C27 | C26 | H17 | 0.1° | 0.0° |
| C27 | C26 | C25 | H17 | 180.0° | 179.9° |
| C27 | C26 | C25 | H16 | 178.8° | 180.0° |
| H1 | C11 | C12 | H2 | 27.6° | 25.5° |
| H1 | C11 | C12 | H3 | 148.7° | 149.2° |
| H1 | C11 | N10 | H13 | 146.5° | 144.4° |
| H2 | C12 | C13 | H4 | 25.3° | 25.6° |
| H2 | C12 | C13 | H5 | 96.7° | 96.6° |
| H3 | C12 | C13 | H4 | 146.4° | 149.2° |
| H3 | C12 | C13 | H5 | 24.3° | 27.0° |
| H6 | C16 | C17 | H14 | 0.6° | 0.1° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H16 | C25 | C26 | H17 | 1.2° | 0.1° |
