WYE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| O1 | C14 | doub | 1.22Å | 1.21Å | |
| C2 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C21 | sing | 1.47Å | 1.44Å | |
| O2 | C10 | sing | 1.35Å | 1.37Å | |
| O2 | C15 | sing | 1.35Å | 1.38Å | |
| C3 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C9 | sing | 1.39Å | 1.40Å | |
| N3 | C17 | sing | 1.47Å | 1.47Å | |
| N3 | C18 | sing | 1.47Å | 1.47Å | |
| O3 | C11 | sing | 1.36Å | 1.36Å | |
| N4 | C19 | sing | 1.47Å | 1.51Å | |
| N4 | C20 | sing | 1.47Å | 1.51Å | |
| N4 | C22 | sing | 1.47Å | 1.50Å | |
| O4 | C12 | sing | 1.36Å | 1.35Å | |
| C5 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.47Å | 1.42Å | Aromatic |
| C6 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C14 | sing | 1.47Å | 1.46Å | |
| C8 | C16 | sing | 1.46Å | 1.42Å | |
| C14 | C15 | sing | 1.42Å | 1.48Å | |
| C15 | C16 | doub | 1.36Å | 1.35Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C9 | 119.1° | 119.2° |
| C1 | C4 | N1 | 125.9° | 121.6° |
| C4 | C1 | H1 | 120.4° | 120.4° |
| C1 | C4 | H4 | 117.1° | 119.2° |
| C1 | C9 | N3 | 119.7° | 121.0° |
| C1 | C9 | C6 | 117.6° | 117.9° |
| C9 | C1 | H1 | 120.5° | 120.4° |
| C4 | N1 | C13 | 112.8° | 121.9° |
| N1 | C4 | H4 | 117.1° | 119.2° |
| N1 | C13 | N2 | 124.7° | 132.8° |
| N1 | C13 | C6 | 127.4° | 119.8° |
| O1 | C14 | C7 | 128.3° | 127.4° |
| O1 | C14 | C15 | 129.0° | 127.3° |
| C10 | C2 | C11 | 117.1° | 120.2° |
| C2 | C10 | O2 | 124.5° | 132.1° |
| C2 | C10 | C7 | 122.3° | 119.2° |
| C10 | C2 | H2 | 121.4° | 119.9° |
| C2 | C11 | C3 | 120.9° | 120.6° |
| C2 | C11 | O3 | 118.4° | 119.6° |
| C11 | C2 | H2 | 121.4° | 119.9° |
| C5 | N2 | C13 | 109.4° | 110.6° |
| C5 | N2 | C21 | 124.4° | 124.8° |
| N2 | C5 | C8 | 108.7° | 109.6° |
| N2 | C5 | H5 | 125.7° | 125.2° |
| C13 | N2 | C21 | 126.2° | 124.7° |
| N2 | C13 | C6 | 107.9° | 107.4° |
| N2 | C21 | H21 | 109.5° | 109.4° |
| N2 | C21 | H21A | 109.5° | 109.5° |
| N2 | C21 | H21B | 109.5° | 109.4° |
| C10 | O2 | C15 | 106.2° | 111.4° |
| O2 | C10 | C7 | 113.2° | 108.7° |
| O2 | C15 | C14 | 110.9° | 108.5° |
| O2 | C15 | C16 | 122.1° | 125.8° |
| C11 | C3 | C12 | 121.2° | 120.1° |
| C3 | C11 | O3 | 120.7° | 119.7° |
| C11 | C3 | H3 | 119.4° | 119.9° |
| C3 | C12 | O4 | 120.6° | 120.2° |
| C3 | C12 | C7 | 116.6° | 119.6° |
| C12 | C3 | H3 | 119.4° | 120.0° |
| C9 | N3 | C17 | 118.1° | 111.0° |
| C9 | N3 | C18 | 120.9° | 111.0° |
| N3 | C9 | C6 | 122.7° | 121.1° |
| C17 | N3 | C18 | 117.1° | 110.9° |
| N3 | C17 | C19 | 111.9° | 109.4° |
| N3 | C17 | H17 | 108.7° | 109.5° |
| N3 | C17 | H17A | 108.7° | 109.5° |
| N3 | C18 | C20 | 111.5° | 109.3° |
| N3 | C18 | H18 | 108.8° | 109.5° |
| N3 | C18 | H18A | 108.8° | 109.5° |
| C11 | O3 | HO3 | 109.5° | 114.0° |
| C19 | N4 | C20 | 110.2° | 110.9° |
| C19 | N4 | C22 | 111.7° | 111.0° |
| N4 | C19 | C17 | 108.7° | 109.3° |
| N4 | C19 | H19 | 109.7° | 109.5° |
| N4 | C19 | H19A | 109.7° | 109.5° |
| C20 | N4 | C22 | 111.8° | 111.0° |
| N4 | C20 | C18 | 109.4° | 109.4° |
| N4 | C20 | H20 | 109.5° | 109.5° |
| N4 | C20 | H20A | 109.5° | 109.5° |
| N4 | C22 | H22 | 109.5° | 109.4° |
| N4 | C22 | H22A | 109.5° | 109.5° |
| N4 | C22 | H22B | 109.5° | 109.4° |
| O4 | C12 | C7 | 122.7° | 120.2° |
| C12 | O4 | HO4 | 109.5° | 114.0° |
| C5 | C8 | C6 | 107.2° | 106.2° |
| C5 | C8 | C16 | 122.4° | 126.9° |
| C8 | C5 | H5 | 125.7° | 125.2° |
| C8 | C6 | C9 | 136.0° | 134.2° |
| C8 | C6 | C13 | 106.8° | 106.2° |
| C6 | C8 | C16 | 130.4° | 126.8° |
| C9 | C6 | C13 | 117.2° | 119.6° |
| C10 | C7 | C12 | 121.8° | 120.3° |
| C10 | C7 | C14 | 106.9° | 106.2° |
| C12 | C7 | C14 | 131.3° | 133.5° |
| C7 | C14 | C15 | 102.7° | 105.2° |
| C8 | C16 | C15 | 122.4° | 120.0° |
| C8 | C16 | H16 | 118.8° | 120.0° |
| C14 | C15 | C16 | 126.9° | 125.8° |
| C15 | C16 | H16 | 118.8° | 120.0° |
| C19 | C17 | H17 | 108.7° | 109.5° |
| C19 | C17 | H17A | 108.7° | 109.5° |
| C17 | C19 | H19 | 109.7° | 109.5° |
| C17 | C19 | H19A | 109.7° | 109.5° |
| C20 | C18 | H18 | 108.8° | 109.5° |
| C20 | C18 | H18A | 108.8° | 109.5° |
| C18 | C20 | H20 | 109.5° | 109.5° |
| C18 | C20 | H20A | 109.5° | 109.5° |
| H17 | C17 | H17A | 110.2° | 109.5° |
| H18 | C18 | H18A | 110.1° | 109.5° |
| H19 | C19 | H19A | 109.2° | 109.6° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.4° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.4° |
| H22A | C22 | H22B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C9 | H1 | 180.0° | 179.7° |
| C1 | C4 | N1 | H4 | 180.0° | 180.0° |
| C1 | C4 | N1 | C13 | 0.1° | 0.0° |
| C4 | C1 | C9 | N3 | 180.0° | 180.0° |
| C4 | C1 | C9 | C6 | 0.1° | 0.0° |
| C9 | C1 | C4 | N1 | 0.1° | 0.0° |
| C1 | C9 | N3 | C6 | 179.9° | 180.0° |
| C1 | C9 | N3 | C17 | 120.8° | 60.0° |
| C1 | C9 | N3 | C18 | 36.4° | 63.8° |
| C1 | C9 | C6 | C8 | 179.8° | 180.0° |
| C1 | C9 | C6 | C13 | 0.0° | 0.0° |
| C9 | C1 | C4 | H4 | 179.9° | 180.0° |
| C4 | N1 | C13 | N2 | 179.8° | 180.0° |
| C4 | N1 | C13 | C6 | 0.2° | 0.0° |
| N1 | C4 | C1 | H1 | 180.0° | 179.7° |
| N1 | C13 | N2 | C5 | 180.0° | 180.0° |
| N1 | C13 | N2 | C6 | 179.7° | 180.0° |
| N1 | C13 | N2 | C21 | 0.6° | 0.1° |
| N1 | C13 | C6 | C8 | 180.0° | 180.0° |
| N1 | C13 | C6 | C9 | 0.2° | 0.0° |
| C13 | N1 | C4 | H4 | 180.0° | 180.0° |
| O1 | C14 | C15 | O2 | 179.6° | 180.0° |
| O1 | C14 | C7 | C10 | 179.7° | 180.0° |
| O1 | C14 | C7 | C12 | 0.5° | 0.2° |
| O1 | C14 | C7 | C15 | 179.4° | 179.9° |
| O1 | C14 | C15 | C16 | 0.7° | 0.1° |
| C10 | C2 | C11 | H2 | 180.0° | 179.7° |
| C2 | C10 | O2 | C7 | 179.9° | 180.0° |
| C2 | C10 | O2 | C15 | 180.0° | 180.0° |
| C10 | C2 | C11 | C3 | 0.0° | 0.0° |
| C10 | C2 | C11 | O3 | 179.9° | 180.0° |
| C2 | C10 | C7 | C12 | 0.1° | 0.0° |
| C2 | C10 | C7 | C14 | 179.8° | 179.9° |
| C11 | C2 | C10 | O2 | 179.9° | 180.0° |
| C2 | C11 | C3 | O3 | 179.9° | 180.0° |
| C2 | C11 | C3 | C12 | 0.0° | 0.1° |
| C11 | C2 | C10 | C7 | 0.0° | 0.0° |
| C2 | C11 | C3 | H3 | 180.0° | 180.0° |
| C2 | C11 | O3 | HO3 | 180.0° | 90.1° |
| C5 | N2 | C13 | C21 | 179.4° | 179.9° |
| N2 | C5 | C8 | H5 | 180.0° | 180.0° |
| N2 | C5 | C8 | C6 | 0.0° | 0.0° |
| C5 | N2 | C13 | C6 | 0.3° | 0.0° |
| N2 | C5 | C8 | C16 | 178.5° | 180.0° |
| C5 | N2 | C21 | H21 | 180.0° | 90.0° |
| C5 | N2 | C21 | H21A | 60.0° | 150.0° |
| C5 | N2 | C21 | H21B | 60.0° | 29.9° |
| C13 | N2 | C5 | C8 | 0.2° | 0.0° |
| N2 | C13 | C6 | C8 | 0.3° | 0.0° |
| N2 | C13 | C6 | C9 | 179.8° | 180.0° |
| C13 | N2 | C5 | H5 | 179.8° | 180.0° |
| C13 | N2 | C21 | H21 | 0.7° | 90.1° |
| C13 | N2 | C21 | H21A | 120.7° | 30.0° |
| C13 | N2 | C21 | H21B | 119.3° | 150.0° |
| C21 | N2 | C5 | C8 | 179.6° | 180.0° |
| C21 | N2 | C13 | C6 | 179.7° | 180.0° |
| C21 | N2 | C5 | H5 | 0.4° | 0.1° |
| N2 | C21 | H21 | H21A | 120.0° | 120.0° |
| N2 | C21 | H21 | H21B | 120.0° | 119.9° |
| N2 | C21 | H21A | H21B | 120.0° | 120.0° |
| O2 | C10 | C7 | C12 | 179.9° | 179.9° |
| O2 | C10 | C7 | C14 | 0.2° | 0.0° |
| C10 | O2 | C15 | C14 | 0.1° | 0.0° |
| C10 | O2 | C15 | C16 | 179.7° | 180.0° |
| O2 | C10 | C2 | H2 | 0.1° | 0.4° |
| C15 | O2 | C10 | C7 | 0.1° | 0.0° |
| O2 | C15 | C14 | C7 | 0.2° | 0.0° |
| O2 | C15 | C16 | C8 | 1.1° | 0.1° |
| O2 | C15 | C14 | C16 | 179.7° | 179.9° |
| O2 | C15 | C16 | H16 | 178.9° | 180.0° |
| C11 | C3 | C12 | H3 | 180.0° | 179.9° |
| C11 | C3 | C12 | O4 | 179.9° | 180.0° |
| C11 | C3 | C12 | C7 | 0.0° | 0.1° |
| C3 | C11 | C2 | H2 | 180.0° | 179.7° |
| C3 | C11 | O3 | HO3 | 0.1° | 90.0° |
| C12 | C3 | C11 | O3 | 179.9° | 180.0° |
| C3 | C12 | O4 | C7 | 179.9° | 179.9° |
| C3 | C12 | C7 | C10 | 0.0° | 0.1° |
| C3 | C12 | C7 | C14 | 179.8° | 179.9° |
| C3 | C12 | O4 | HO4 | 180.0° | 90.1° |
| C9 | N3 | C17 | C18 | 158.1° | 123.9° |
| N3 | C9 | C6 | C8 | 0.1° | 0.0° |
| N3 | C9 | C6 | C13 | 179.9° | 180.0° |
| C9 | N3 | C17 | C19 | 110.1° | 176.8° |
| C9 | N3 | C18 | C20 | 110.1° | 176.8° |
| N3 | C9 | C1 | H1 | 0.0° | 0.3° |
| C9 | N3 | C17 | H17 | 9.9° | 63.2° |
| C9 | N3 | C17 | H17A | 129.8° | 56.8° |
| C9 | N3 | C18 | H18 | 129.9° | 56.8° |
| C9 | N3 | C18 | H18A | 9.9° | 63.3° |
| N3 | C17 | C19 | N4 | 53.2° | 58.4° |
| C17 | N3 | C9 | C6 | 59.1° | 120.0° |
| N3 | C17 | C19 | H17 | 120.0° | 120.0° |
| N3 | C17 | C19 | H17A | 120.0° | 120.0° |
| C17 | N3 | C18 | C20 | 47.3° | 59.3° |
| N3 | C17 | H17 | H17A | 119.0° | 120.0° |
| C17 | N3 | C18 | H18 | 72.7° | 179.3° |
| C17 | N3 | C18 | H18A | 167.3° | 60.6° |
| N3 | C17 | C19 | H19 | 173.2° | 61.6° |
| N3 | C17 | C19 | H19A | 66.8° | 178.3° |
| N3 | C18 | C20 | N4 | 52.6° | 58.4° |
| C18 | N3 | C9 | C6 | 143.7° | 116.2° |
| C18 | N3 | C17 | C19 | 47.9° | 59.3° |
| N3 | C18 | C20 | H18 | 120.0° | 120.0° |
| N3 | C18 | C20 | H18A | 120.0° | 119.9° |
| C18 | N3 | C17 | H17 | 167.9° | 60.7° |
| C18 | N3 | C17 | H17A | 72.1° | 179.3° |
| N3 | C18 | H18 | H18A | 119.2° | 120.1° |
| N3 | C18 | C20 | H20 | 67.5° | 178.3° |
| N3 | C18 | C20 | H20A | 172.6° | 61.6° |
| O3 | C11 | C2 | H2 | 0.1° | 0.3° |
| O3 | C11 | C3 | H3 | 0.1° | 0.1° |
| C19 | N4 | C20 | C22 | 124.9° | 123.9° |
| N4 | C19 | C17 | H19 | 120.0° | 119.9° |
| N4 | C19 | C17 | H19A | 120.0° | 119.9° |
| C19 | N4 | C20 | C18 | 61.6° | 59.3° |
| N4 | C19 | C17 | H17 | 173.3° | 61.6° |
| N4 | C19 | C17 | H17A | 66.8° | 178.3° |
| N4 | C19 | H19 | H19A | 120.3° | 120.1° |
| C19 | N4 | C20 | H20 | 58.4° | 179.3° |
| C19 | N4 | C20 | H20A | 178.4° | 60.7° |
| C19 | N4 | C22 | H22 | 180.0° | 59.9° |
| C19 | N4 | C22 | H22A | 60.0° | 180.0° |
| C19 | N4 | C22 | H22B | 60.0° | 60.0° |
| C20 | N4 | C19 | C17 | 61.7° | 59.3° |
| N4 | C20 | C18 | H20 | 120.0° | 120.0° |
| N4 | C20 | C18 | H20A | 120.0° | 120.0° |
| N4 | C20 | C18 | H18 | 67.4° | 178.4° |
| N4 | C20 | C18 | H18A | 172.6° | 61.6° |
| C20 | N4 | C19 | H19 | 178.3° | 60.6° |
| C20 | N4 | C19 | H19A | 58.3° | 179.2° |
| N4 | C20 | H20 | H20A | 120.0° | 120.0° |
| C20 | N4 | C22 | H22 | 55.9° | 176.3° |
| C20 | N4 | C22 | H22A | 64.1° | 56.2° |
| C20 | N4 | C22 | H22B | 175.9° | 63.9° |
| C22 | N4 | C19 | C17 | 173.3° | 64.5° |
| C22 | N4 | C20 | C18 | 173.5° | 64.5° |
| C22 | N4 | C19 | H19 | 53.3° | 175.5° |
| C22 | N4 | C19 | H19A | 66.7° | 55.4° |
| C22 | N4 | C20 | H20 | 66.5° | 55.4° |
| C22 | N4 | C20 | H20A | 53.4° | 175.4° |
| N4 | C22 | H22 | H22A | 120.0° | 120.0° |
| N4 | C22 | H22 | H22B | 120.0° | 119.9° |
| N4 | C22 | H22A | H22B | 120.0° | 120.0° |
| O4 | C12 | C7 | C10 | 180.0° | 180.0° |
| O4 | C12 | C7 | C14 | 0.1° | 0.2° |
| O4 | C12 | C3 | H3 | 0.1° | 0.1° |
| C5 | C8 | C6 | C16 | 178.4° | 180.0° |
| C5 | C8 | C6 | C9 | 180.0° | 180.0° |
| C5 | C8 | C6 | C13 | 0.2° | 0.0° |
| C5 | C8 | C16 | C15 | 9.9° | 0.0° |
| C5 | C8 | C16 | H16 | 170.1° | 180.0° |
| C8 | C6 | C9 | C13 | 179.8° | 180.0° |
| C6 | C8 | C16 | C15 | 171.9° | 180.0° |
| C6 | C8 | C5 | H5 | 180.0° | 180.0° |
| C6 | C8 | C16 | H16 | 8.1° | 0.0° |
| C9 | C6 | C8 | C16 | 1.6° | 0.0° |
| C6 | C9 | C1 | H1 | 179.9° | 179.7° |
| C13 | C6 | C8 | C16 | 178.6° | 180.0° |
| C10 | C7 | C12 | C14 | 179.9° | 179.9° |
| C10 | C7 | C14 | C15 | 0.2° | 0.0° |
| C7 | C10 | C2 | H2 | 180.0° | 179.7° |
| C12 | C7 | C14 | C15 | 179.9° | 179.9° |
| C7 | C12 | C3 | H3 | 180.0° | 180.0° |
| C7 | C12 | O4 | HO4 | 0.1° | 90.0° |
| C7 | C14 | C15 | C16 | 179.8° | 180.0° |
| C8 | C16 | C15 | C14 | 179.3° | 180.0° |
| C8 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C8 | C5 | H5 | 1.5° | 0.0° |
| C14 | C15 | C16 | H16 | 0.7° | 0.1° |
| C19 | C17 | H17 | H17A | 119.0° | 120.0° |
| C17 | C19 | H19 | H19A | 120.3° | 120.1° |
| C20 | C18 | H18 | H18A | 119.2° | 120.0° |
| C18 | C20 | H20 | H20A | 120.0° | 120.1° |
| H1 | C1 | C4 | H4 | 0.1° | 0.3° |
| H17 | C17 | C19 | H19 | 66.7° | 178.4° |
| H17 | C17 | C19 | H19A | 53.3° | 58.3° |
| H17A | C17 | C19 | H19 | 53.2° | 58.4° |
| H17A | C17 | C19 | H19A | 173.2° | 61.7° |
| H18 | C18 | C20 | H20 | 172.5° | 61.7° |
| H18 | C18 | C20 | H20A | 52.6° | 58.4° |
| H18A | C18 | C20 | H20 | 52.5° | 58.4° |
| H18A | C18 | C20 | H20A | 67.4° | 178.4° |
| H21 | C21 | H21A | H21B | 119.9° | 120.0° |
| H22 | C22 | H22A | H22B | 120.0° | 120.1° |
