YW0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C16 | doub | 1.21Å | 1.22Å | |
| C16 | N2 | sing | 1.35Å | 1.37Å | |
| O3 | C17 | doub | 1.22Å | 1.21Å | |
| N2 | N3 | sing | 1.40Å | 1.40Å | |
| N2 | C15 | sing | 1.40Å | 1.43Å | |
| C19 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | N3 | sing | 1.35Å | 1.36Å | |
| C17 | O4 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| O4 | C18 | sing | 1.45Å | 1.45Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.40Å | 1.42Å | |
| O1 | C11 | doub | 1.21Å | 1.23Å | |
| N1 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | trip | 1.17Å | 1.20Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.05Å | 1.06Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| C20 | H27 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C16 | N2 | 127.0° | 120.0° |
| O2 | C16 | H21 | 116.5° | 120.0° |
| C16 | N2 | N3 | 118.9° | 120.0° |
| C16 | N2 | C15 | 122.9° | 120.0° |
| N2 | C16 | H21 | 116.5° | 120.0° |
| O3 | C17 | N3 | 123.5° | 120.0° |
| O3 | C17 | O4 | 124.4° | 120.0° |
| N3 | N2 | C15 | 118.2° | 120.0° |
| N2 | N3 | C17 | 118.0° | 120.0° |
| N2 | N3 | H22 | 121.0° | 120.0° |
| N2 | C15 | C19 | 121.0° | 120.0° |
| N2 | C15 | C14 | 119.5° | 120.0° |
| C15 | C19 | C20 | 120.2° | 120.0° |
| C19 | C15 | C14 | 119.5° | 120.0° |
| C15 | C19 | H26 | 119.9° | 120.0° |
| C19 | C20 | C12 | 120.4° | 120.0° |
| C20 | C19 | H26 | 119.9° | 119.9° |
| C19 | C20 | H27 | 119.8° | 120.0° |
| N3 | C17 | O4 | 111.8° | 120.0° |
| C17 | N3 | H22 | 121.0° | 120.0° |
| C17 | O4 | C18 | 121.1° | 117.0° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C15 | C14 | H20 | 119.9° | 120.0° |
| C20 | C12 | C13 | 118.7° | 120.0° |
| C20 | C12 | N1 | 123.9° | 120.0° |
| C12 | C20 | H27 | 119.8° | 120.0° |
| O4 | C18 | H24 | 109.5° | 109.5° |
| O4 | C18 | H25 | 109.5° | 109.5° |
| O4 | C18 | H23 | 109.5° | 109.5° |
| C14 | C13 | C12 | 120.7° | 120.0° |
| C14 | C13 | H19 | 119.7° | 120.0° |
| C13 | C14 | H20 | 119.9° | 120.0° |
| C13 | C12 | N1 | 116.9° | 120.0° |
| C12 | C13 | H19 | 119.7° | 120.0° |
| C12 | N1 | C11 | 128.4° | 120.0° |
| C12 | N1 | H18 | 115.8° | 120.0° |
| O1 | C11 | N1 | 122.7° | 120.0° |
| O1 | C11 | C10 | 122.3° | 120.0° |
| N1 | C11 | C10 | 114.8° | 120.0° |
| C11 | N1 | H18 | 115.8° | 120.0° |
| C11 | C10 | C9 | 116.0° | 109.5° |
| C11 | C10 | H17 | 107.8° | 109.5° |
| C11 | C10 | H16 | 107.8° | 109.5° |
| C10 | C9 | C8 | 113.1° | 109.5° |
| C9 | C10 | H17 | 107.8° | 109.5° |
| C9 | C10 | H16 | 107.8° | 109.5° |
| C10 | C9 | H15 | 108.5° | 109.4° |
| C10 | C9 | H14 | 108.6° | 109.5° |
| C9 | C8 | C7 | 115.6° | 109.5° |
| C9 | C8 | H13 | 107.9° | 109.5° |
| C9 | C8 | H12 | 107.9° | 109.4° |
| C8 | C9 | H15 | 108.6° | 109.4° |
| C8 | C9 | H14 | 108.6° | 109.5° |
| C8 | C7 | C6 | 115.1° | 109.5° |
| C8 | C7 | H11 | 108.1° | 109.5° |
| C8 | C7 | H10 | 108.1° | 109.4° |
| C7 | C8 | H13 | 107.9° | 109.5° |
| C7 | C8 | H12 | 107.9° | 109.4° |
| C7 | C6 | C5 | 114.6° | 109.5° |
| C7 | C6 | H9 | 108.2° | 109.5° |
| C7 | C6 | H8 | 108.2° | 109.4° |
| C6 | C7 | H11 | 108.0° | 109.5° |
| C6 | C7 | H10 | 108.1° | 109.4° |
| C6 | C5 | C4 | 114.5° | 109.5° |
| C6 | C5 | H7 | 108.2° | 109.5° |
| C6 | C5 | H6 | 108.2° | 109.5° |
| C5 | C6 | H9 | 108.2° | 109.5° |
| C5 | C6 | H8 | 108.2° | 109.5° |
| C5 | C4 | C3 | 114.2° | 109.5° |
| C5 | C4 | H5 | 108.3° | 109.4° |
| C5 | C4 | H4 | 108.3° | 109.5° |
| C4 | C5 | H7 | 108.2° | 109.4° |
| C4 | C5 | H6 | 108.2° | 109.5° |
| C4 | C3 | C2 | 114.3° | 109.5° |
| C4 | C3 | H3 | 108.3° | 109.5° |
| C4 | C3 | H2 | 108.3° | 109.5° |
| C3 | C4 | H5 | 108.3° | 109.5° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| C3 | C2 | C1 | 165.5° | 179.9° |
| C2 | C3 | H3 | 108.2° | 109.4° |
| C2 | C3 | H2 | 108.3° | 109.4° |
| C2 | C1 | H1 | 180.0° | 180.0° |
| H17 | C10 | H16 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H23 | 109.4° | 109.5° |
| H25 | C18 | H23 | 109.5° | 109.4° |
| H3 | C3 | H2 | 109.4° | 109.5° |
| H5 | C4 | H4 | 109.5° | 109.5° |
| H7 | C5 | H6 | 109.5° | 109.5° |
| H9 | C6 | H8 | 109.5° | 109.5° |
| H11 | C7 | H10 | 109.4° | 109.5° |
| H13 | C8 | H12 | 109.5° | 109.5° |
| H15 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C16 | N2 | H21 | 180.0° | 180.0° |
| O2 | C16 | N2 | N3 | 167.7° | 0.1° |
| O2 | C16 | N2 | C15 | 10.5° | 180.0° |
| C16 | N2 | N3 | C15 | 178.3° | 179.9° |
| C16 | N2 | C15 | C19 | 19.5° | 180.0° |
| C16 | N2 | N3 | C17 | 97.2° | 75.1° |
| C16 | N2 | C15 | C14 | 163.5° | 0.1° |
| C16 | N2 | N3 | H22 | 82.8° | 105.0° |
| O3 | C17 | N3 | N2 | 7.0° | 180.0° |
| O3 | C17 | N3 | O4 | 174.4° | 179.9° |
| O3 | C17 | O4 | C18 | 167.2° | 0.1° |
| O3 | C17 | N3 | H22 | 173.0° | 0.1° |
| N3 | N2 | C15 | C19 | 162.3° | 0.1° |
| N2 | N3 | C17 | H22 | 180.0° | 179.9° |
| N2 | N3 | C17 | O4 | 167.4° | 0.1° |
| N3 | N2 | C15 | C14 | 14.8° | 180.0° |
| N3 | N2 | C16 | H21 | 12.3° | 179.9° |
| N2 | C15 | C19 | C14 | 177.0° | 180.0° |
| N2 | C15 | C19 | C20 | 179.8° | 179.7° |
| C15 | N2 | N3 | C17 | 84.5° | 105.0° |
| N2 | C15 | C14 | C13 | 179.2° | 180.0° |
| N2 | C15 | C14 | H20 | 0.8° | 0.0° |
| C15 | N2 | C16 | H21 | 169.5° | 0.0° |
| N2 | C15 | C19 | H26 | 0.2° | 0.1° |
| C15 | N2 | N3 | H22 | 95.5° | 74.9° |
| C15 | C19 | C20 | H26 | 180.0° | 179.6° |
| C15 | C19 | C20 | C12 | 1.1° | 0.3° |
| C19 | C15 | C14 | C13 | 2.1° | 0.0° |
| C19 | C15 | C14 | H20 | 177.9° | 180.0° |
| C15 | C19 | C20 | H27 | 178.8° | 180.0° |
| C20 | C19 | C15 | C14 | 2.8° | 0.3° |
| C19 | C20 | C12 | H27 | 180.0° | 179.8° |
| C19 | C20 | C12 | C13 | 5.6° | 0.1° |
| C19 | C20 | C12 | N1 | 177.1° | 180.0° |
| N3 | C17 | O4 | C18 | 7.1° | 180.0° |
| C17 | O4 | C18 | H24 | 180.0° | 60.0° |
| C17 | O4 | C18 | H25 | 60.0° | 60.1° |
| C17 | O4 | C18 | H23 | 60.0° | 180.0° |
| O4 | C17 | N3 | H22 | 12.6° | 180.0° |
| C15 | C14 | C13 | H20 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 2.4° | 0.3° |
| C15 | C14 | C13 | H19 | 177.5° | 180.0° |
| C14 | C15 | C19 | H26 | 177.2° | 179.9° |
| C20 | C12 | C13 | C14 | 6.3° | 0.4° |
| C20 | C12 | C13 | N1 | 172.0° | 179.9° |
| C20 | C12 | N1 | C11 | 54.4° | 146.6° |
| C20 | C12 | C13 | H19 | 173.7° | 180.0° |
| C12 | C20 | C19 | H26 | 178.9° | 179.9° |
| C20 | C12 | N1 | H18 | 125.7° | 33.3° |
| O4 | C18 | H24 | H25 | 120.0° | 120.0° |
| O4 | C18 | H24 | H23 | 120.0° | 120.0° |
| O4 | C18 | H25 | H23 | 120.0° | 120.0° |
| C14 | C13 | C12 | H19 | 180.0° | 179.6° |
| C14 | C13 | C12 | N1 | 178.3° | 179.7° |
| C13 | C12 | N1 | C11 | 134.0° | 33.3° |
| C12 | C13 | C14 | H20 | 177.6° | 179.7° |
| C13 | C12 | C20 | H27 | 174.4° | 179.7° |
| C13 | C12 | N1 | H18 | 45.9° | 146.8° |
| C12 | N1 | C11 | O1 | 17.0° | 5.3° |
| C12 | N1 | C11 | H18 | 180.0° | 179.9° |
| C12 | N1 | C11 | C10 | 168.3° | 174.7° |
| N1 | C12 | C13 | H19 | 1.7° | 0.1° |
| N1 | C12 | C20 | H27 | 2.9° | 0.2° |
| O1 | C11 | N1 | C10 | 174.7° | 180.0° |
| O1 | C11 | C10 | C9 | 56.4° | 0.0° |
| O1 | C11 | C10 | H17 | 177.4° | 120.0° |
| O1 | C11 | C10 | H16 | 64.6° | 120.0° |
| O1 | C11 | N1 | H18 | 163.0° | 174.7° |
| N1 | C11 | C10 | C9 | 118.3° | 180.0° |
| N1 | C11 | C10 | H17 | 2.6° | 60.0° |
| N1 | C11 | C10 | H16 | 120.7° | 60.0° |
| C11 | C10 | C9 | H17 | 121.0° | 120.0° |
| C11 | C10 | C9 | H16 | 120.9° | 120.0° |
| C11 | C10 | C9 | C8 | 173.6° | 180.0° |
| C11 | C10 | H17 | H16 | 117.0° | 120.0° |
| C11 | C10 | C9 | H15 | 65.9° | 60.1° |
| C11 | C10 | C9 | H14 | 53.1° | 60.0° |
| C10 | C11 | N1 | H18 | 11.7° | 5.3° |
| C10 | C9 | C8 | H15 | 120.5° | 119.9° |
| C10 | C9 | C8 | H14 | 120.5° | 120.0° |
| C10 | C9 | C8 | C7 | 176.3° | 180.0° |
| C9 | C10 | H17 | H16 | 117.0° | 120.0° |
| C10 | C9 | C8 | H13 | 62.8° | 60.0° |
| C10 | C9 | C8 | H12 | 55.4° | 60.0° |
| C10 | C9 | H15 | H14 | 118.4° | 120.0° |
| C9 | C8 | C7 | H13 | 120.9° | 120.1° |
| C9 | C8 | C7 | H12 | 120.9° | 119.9° |
| C9 | C8 | C7 | C6 | 65.6° | 180.0° |
| C8 | C9 | C10 | H17 | 52.6° | 60.0° |
| C8 | C9 | C10 | H16 | 65.5° | 60.0° |
| C9 | C8 | C7 | H11 | 55.2° | 59.9° |
| C9 | C8 | C7 | H10 | 173.6° | 60.1° |
| C9 | C8 | H13 | H12 | 117.2° | 120.0° |
| C8 | C9 | H15 | H14 | 118.4° | 120.0° |
| C8 | C7 | C6 | H11 | 120.8° | 120.1° |
| C8 | C7 | C6 | H10 | 120.8° | 119.9° |
| C8 | C7 | C6 | C5 | 123.2° | 180.0° |
| C8 | C7 | C6 | H9 | 2.4° | 59.9° |
| C8 | C7 | C6 | H8 | 116.1° | 60.1° |
| C8 | C7 | H11 | H10 | 117.4° | 120.0° |
| C7 | C8 | H13 | H12 | 117.2° | 120.0° |
| C7 | C8 | C9 | H15 | 55.8° | 60.1° |
| C7 | C8 | C9 | H14 | 63.2° | 60.0° |
| C7 | C6 | C5 | H9 | 120.7° | 120.1° |
| C7 | C6 | C5 | H8 | 120.8° | 120.0° |
| C7 | C6 | C5 | C4 | 127.0° | 180.0° |
| C7 | C6 | C5 | H7 | 6.3° | 60.0° |
| C7 | C6 | C5 | H6 | 112.3° | 60.0° |
| C7 | C6 | H9 | H8 | 117.6° | 120.0° |
| C6 | C7 | H11 | H10 | 117.4° | 120.0° |
| C6 | C7 | C8 | H13 | 173.5° | 59.9° |
| C6 | C7 | C8 | H12 | 55.3° | 60.1° |
| C6 | C5 | C4 | H7 | 120.7° | 120.0° |
| C6 | C5 | C4 | H6 | 120.7° | 120.0° |
| C6 | C5 | C4 | C3 | 155.5° | 180.0° |
| C6 | C5 | C4 | H5 | 83.8° | 60.0° |
| C6 | C5 | C4 | H4 | 34.8° | 60.0° |
| C6 | C5 | H7 | H6 | 117.7° | 120.0° |
| C5 | C6 | H9 | H8 | 117.7° | 120.0° |
| C5 | C6 | C7 | H11 | 116.0° | 60.0° |
| C5 | C6 | C7 | H10 | 2.3° | 60.0° |
| C5 | C4 | C3 | H5 | 120.7° | 120.0° |
| C5 | C4 | C3 | H4 | 120.7° | 120.0° |
| C5 | C4 | C3 | C2 | 51.5° | 180.0° |
| C5 | C4 | C3 | H3 | 69.2° | 60.0° |
| C5 | C4 | C3 | H2 | 172.2° | 60.0° |
| C5 | C4 | H5 | H4 | 117.8° | 120.0° |
| C4 | C5 | H7 | H6 | 117.7° | 120.0° |
| C4 | C5 | C6 | H9 | 112.2° | 60.0° |
| C4 | C5 | C6 | H8 | 6.3° | 60.0° |
| C4 | C3 | C2 | H3 | 120.7° | 120.0° |
| C4 | C3 | C2 | H2 | 120.7° | 120.0° |
| C4 | C3 | C2 | C1 | 33.9° | 12.3° |
| C4 | C3 | H3 | H2 | 117.8° | 120.0° |
| C3 | C4 | H5 | H4 | 117.8° | 120.0° |
| C3 | C4 | C5 | H7 | 34.8° | 60.0° |
| C3 | C4 | C5 | H6 | 83.8° | 60.0° |
| C3 | C2 | C1 | H1 | 24.7° | 152.1° |
| C2 | C3 | H3 | H2 | 117.8° | 119.9° |
| C2 | C3 | C4 | H5 | 172.2° | 60.0° |
| C2 | C3 | C4 | H4 | 69.2° | 60.0° |
| C1 | C2 | C3 | H3 | 154.6° | 107.8° |
| C1 | C2 | C3 | H2 | 86.9° | 132.3° |
| H17 | C10 | C9 | H15 | 173.1° | 179.9° |
| H17 | C10 | C9 | H14 | 67.9° | 60.0° |
| H16 | C10 | C9 | H15 | 55.0° | 59.9° |
| H16 | C10 | C9 | H14 | 174.0° | 180.0° |
| H19 | C13 | C14 | H20 | 2.5° | 0.0° |
| H24 | C18 | H25 | H23 | 120.0° | 120.0° |
| H26 | C19 | C20 | H27 | 1.2° | 0.3° |
| H3 | C3 | C4 | H5 | 51.5° | 180.0° |
| H3 | C3 | C4 | H4 | 170.1° | 60.0° |
| H2 | C3 | C4 | H5 | 67.1° | 60.0° |
| H2 | C3 | C4 | H4 | 51.5° | 180.0° |
| H5 | C4 | C5 | H7 | 155.5° | 180.0° |
| H5 | C4 | C5 | H6 | 36.9° | 60.0° |
| H4 | C4 | C5 | H7 | 85.9° | 60.0° |
| H4 | C4 | C5 | H6 | 155.5° | 180.0° |
| H7 | C5 | C6 | H9 | 127.1° | 179.9° |
| H7 | C5 | C6 | H8 | 114.4° | 59.9° |
| H6 | C5 | C6 | H9 | 8.5° | 60.1° |
| H6 | C5 | C6 | H8 | 127.0° | 180.0° |
| H9 | C6 | C7 | H11 | 123.3° | 180.0° |
| H9 | C6 | C7 | H10 | 118.4° | 60.0° |
| H8 | C6 | C7 | H11 | 4.8° | 60.0° |
| H8 | C6 | C7 | H10 | 123.1° | NaN° |
| H11 | C7 | C8 | H13 | 65.7° | 180.0° |
| H11 | C7 | C8 | H12 | 176.1° | 60.0° |
| H10 | C7 | C8 | H13 | 52.6° | 60.0° |
| H10 | C7 | C8 | H12 | 65.5° | NaN° |
| H13 | C8 | C9 | H15 | 176.7° | 60.0° |
| H13 | C8 | C9 | H14 | 57.7° | 180.0° |
| H12 | C8 | C9 | H15 | 65.1° | 180.0° |
| H12 | C8 | C9 | H14 | 175.9° | 60.0° |
