Y85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.53Å | |
| N3 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | O8 | sing | 1.43Å | 1.47Å | |
| O8 | C13 | sing | 1.36Å | 1.35Å | |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | CL19 | sing | 1.74Å | 1.71Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C20 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.08Å | 1.08Å | |
| C4 | H22 | sing | 1.08Å | 1.08Å | |
| C5 | H23 | sing | 1.08Å | 1.08Å | |
| C6 | H24 | sing | 1.08Å | 1.08Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H27 | sing | 1.08Å | 1.08Å | |
| C12 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.6° | 119.2° |
| C1 | C2 | N3 | 122.6° | 120.8° |
| C1 | C2 | C7 | 124.1° | 119.6° |
| C2 | C1 | H21 | 120.7° | 120.4° |
| C1 | C6 | C5 | 120.9° | 118.4° |
| C6 | C1 | H21 | 120.7° | 120.4° |
| C1 | C6 | H24 | 119.6° | 120.8° |
| N3 | C2 | C7 | 113.3° | 119.6° |
| C2 | N3 | C4 | 116.1° | 121.7° |
| C2 | C7 | O8 | 110.2° | 109.5° |
| C2 | C7 | H26 | 109.3° | 109.5° |
| C2 | C7 | H25 | 109.3° | 109.5° |
| N3 | C4 | C5 | 124.4° | 120.7° |
| N3 | C4 | H22 | 117.8° | 119.6° |
| C4 | C5 | C6 | 117.5° | 119.2° |
| C5 | C4 | H22 | 117.8° | 119.6° |
| C4 | C5 | H23 | 121.3° | 120.4° |
| C6 | C5 | H23 | 121.2° | 120.4° |
| C5 | C6 | H24 | 119.6° | 120.8° |
| C7 | O8 | C13 | 116.7° | 117.0° |
| O8 | C7 | H26 | 109.3° | 109.4° |
| O8 | C7 | H25 | 109.3° | 109.5° |
| O8 | C13 | C12 | 122.1° | 120.0° |
| O8 | C13 | C14 | 115.0° | 120.1° |
| C10 | C9 | C14 | 120.5° | 120.1° |
| C9 | C10 | C11 | 124.2° | 120.1° |
| C9 | C10 | CL19 | 116.0° | 120.0° |
| C10 | C9 | H27 | 119.7° | 120.0° |
| C9 | C14 | C13 | 116.0° | 119.9° |
| C9 | C14 | C15 | 120.7° | 120.0° |
| C14 | C9 | H27 | 119.7° | 120.0° |
| C11 | C10 | CL19 | 119.9° | 120.0° |
| C10 | C11 | C12 | 117.1° | 120.1° |
| C10 | C11 | C20 | 122.5° | 120.0° |
| C12 | C11 | C20 | 120.4° | 119.9° |
| C11 | C12 | C13 | 119.3° | 119.9° |
| C11 | C12 | H28 | 120.4° | 120.1° |
| C11 | C20 | H38 | 109.5° | 109.5° |
| C11 | C20 | H39 | 109.5° | 109.5° |
| C11 | C20 | H40 | 109.5° | 109.5° |
| C12 | C13 | C14 | 122.9° | 119.9° |
| C13 | C12 | H28 | 120.3° | 120.0° |
| C13 | C14 | C15 | 123.3° | 120.0° |
| C14 | C15 | C16 | 111.3° | 109.5° |
| C14 | C15 | C17 | 111.1° | 109.5° |
| C14 | C15 | C18 | 110.5° | 109.5° |
| C16 | C15 | C17 | 108.9° | 109.5° |
| C16 | C15 | C18 | 108.1° | 109.4° |
| C15 | C16 | H30 | 109.5° | 109.4° |
| C15 | C16 | H31 | 109.5° | 109.5° |
| C15 | C16 | H29 | 109.5° | 109.5° |
| C17 | C15 | C18 | 106.9° | 109.5° |
| C15 | C17 | H34 | 109.5° | 109.5° |
| C15 | C17 | H33 | 109.5° | 109.4° |
| C15 | C17 | H32 | 109.5° | 109.4° |
| C15 | C18 | H37 | 109.5° | 109.5° |
| C15 | C18 | H35 | 109.5° | 109.5° |
| C15 | C18 | H36 | 109.5° | 109.5° |
| H30 | C16 | H31 | 109.5° | 109.4° |
| H30 | C16 | H29 | 109.5° | 109.5° |
| H31 | C16 | H29 | 109.5° | 109.5° |
| H34 | C17 | H33 | 109.4° | 109.5° |
| H34 | C17 | H32 | 109.5° | 109.5° |
| H33 | C17 | H32 | 109.5° | 109.5° |
| H37 | C18 | H35 | 109.5° | 109.5° |
| H37 | C18 | H36 | 109.4° | 109.5° |
| H35 | C18 | H36 | 109.5° | 109.5° |
| H38 | C20 | H39 | 109.5° | 109.5° |
| H38 | C20 | H40 | 109.4° | 109.4° |
| H39 | C20 | H40 | 109.5° | 109.5° |
| H26 | C7 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H21 | 180.0° | 179.7° |
| C1 | C2 | N3 | C7 | 179.2° | 179.9° |
| C1 | C2 | N3 | C4 | 0.7° | 0.1° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C7 | O8 | 72.8° | 0.1° |
| C2 | C1 | C6 | H24 | 179.7° | 180.0° |
| C1 | C2 | C7 | H26 | 47.3° | 120.0° |
| C1 | C2 | C7 | H25 | 167.1° | 119.9° |
| C6 | C1 | C2 | N3 | 0.5° | 0.1° |
| C6 | C1 | C2 | C7 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H24 | 180.0° | 180.0° |
| C1 | C6 | C5 | H23 | 179.3° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.1° |
| N3 | C2 | C7 | O8 | 108.1° | 180.0° |
| N3 | C2 | C1 | H21 | 179.5° | 179.8° |
| C2 | N3 | C4 | H22 | 179.8° | 180.0° |
| N3 | C2 | C7 | H26 | 131.8° | 60.1° |
| N3 | C2 | C7 | H25 | 12.0° | 60.0° |
| C7 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | C7 | O8 | H26 | 120.1° | 120.0° |
| C2 | C7 | O8 | H25 | 120.1° | 120.0° |
| C2 | C7 | O8 | C13 | 148.8° | 180.0° |
| C7 | C2 | C1 | H21 | 0.5° | 0.3° |
| C2 | C7 | H26 | H25 | 119.7° | 120.1° |
| N3 | C4 | C5 | H22 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 0.4° | 0.1° |
| N3 | C4 | C5 | H23 | 179.6° | 179.9° |
| C4 | C5 | C6 | H23 | 180.0° | 180.0° |
| C4 | C5 | C6 | H24 | 179.3° | 180.0° |
| C5 | C6 | C1 | H21 | 179.8° | 179.8° |
| C6 | C5 | C4 | H22 | 179.6° | 180.0° |
| C7 | O8 | C13 | C12 | 21.3° | 0.8° |
| C7 | O8 | C13 | C14 | 157.8° | 180.0° |
| O8 | C7 | H26 | H25 | 119.7° | 120.0° |
| O8 | C13 | C14 | C9 | 179.8° | 180.0° |
| O8 | C13 | C12 | C11 | 179.7° | 179.8° |
| O8 | C13 | C12 | C14 | 179.1° | 179.2° |
| O8 | C13 | C14 | C15 | 2.5° | 0.8° |
| C13 | O8 | C7 | H26 | 28.7° | 60.0° |
| C13 | O8 | C7 | H25 | 91.1° | 60.0° |
| O8 | C13 | C12 | H28 | 0.3° | 0.3° |
| C10 | C9 | C14 | H27 | 180.0° | 179.9° |
| C9 | C10 | C11 | CL19 | 179.4° | 179.7° |
| C9 | C10 | C11 | C12 | 1.5° | 0.2° |
| C9 | C10 | C11 | C20 | 179.9° | 179.8° |
| C10 | C9 | C14 | C13 | 0.5° | 0.6° |
| C10 | C9 | C14 | C15 | 178.3° | 179.7° |
| C14 | C9 | C10 | C11 | 1.0° | 0.1° |
| C14 | C9 | C10 | CL19 | 179.5° | 179.6° |
| C9 | C14 | C13 | C12 | 0.7° | 0.9° |
| C9 | C14 | C13 | C15 | 177.7° | 179.1° |
| C9 | C14 | C15 | C16 | 127.5° | 0.8° |
| C9 | C14 | C15 | C17 | 6.0° | 120.8° |
| C9 | C14 | C15 | C18 | 112.5° | 119.1° |
| C10 | C11 | C12 | C20 | 178.6° | 180.0° |
| C10 | C11 | C12 | C13 | 1.6° | 0.0° |
| C10 | C11 | C20 | H38 | 89.2° | 90.0° |
| C10 | C11 | C20 | H39 | 150.8° | 150.0° |
| C10 | C11 | C20 | H40 | 30.8° | 30.0° |
| C11 | C10 | C9 | H27 | 179.0° | 180.0° |
| C10 | C11 | C12 | H28 | 178.4° | 180.0° |
| CL19 | C10 | C11 | C12 | 179.0° | 179.9° |
| CL19 | C10 | C11 | C20 | 0.5° | 0.0° |
| CL19 | C10 | C9 | H27 | 0.5° | 0.2° |
| C11 | C12 | C13 | H28 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.3° | 0.6° |
| C12 | C11 | C20 | H38 | 89.3° | 90.0° |
| C12 | C11 | C20 | H39 | 30.7° | 30.0° |
| C12 | C11 | C20 | H40 | 150.7° | 150.0° |
| C20 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C20 | H38 | H39 | 120.0° | 120.1° |
| C11 | C20 | H38 | H40 | 120.0° | 120.0° |
| C11 | C20 | H39 | H40 | 120.0° | 120.0° |
| C20 | C11 | C12 | H28 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 178.4° | 180.0° |
| C13 | C14 | C15 | C16 | 54.9° | 180.0° |
| C13 | C14 | C15 | C17 | 176.4° | 60.1° |
| C13 | C14 | C15 | C18 | 65.1° | 60.0° |
| C13 | C14 | C9 | H27 | 179.5° | 179.5° |
| C14 | C13 | C12 | H28 | 178.8° | 179.5° |
| C14 | C15 | C16 | C17 | 122.8° | 120.0° |
| C14 | C15 | C16 | C18 | 121.5° | 120.0° |
| C14 | C15 | C17 | C18 | 120.6° | 120.0° |
| C14 | C15 | C16 | H30 | 180.0° | 59.9° |
| C14 | C15 | C16 | H31 | 60.0° | 60.0° |
| C14 | C15 | C16 | H29 | 60.0° | 180.0° |
| C14 | C15 | C17 | H34 | 180.0° | 180.0° |
| C14 | C15 | C17 | H33 | 60.0° | 60.0° |
| C14 | C15 | C17 | H32 | 60.0° | 59.9° |
| C14 | C15 | C18 | H37 | 180.0° | 60.0° |
| C14 | C15 | C18 | H35 | 60.0° | 60.0° |
| C14 | C15 | C18 | H36 | 60.0° | 180.0° |
| C15 | C14 | C9 | H27 | 1.7° | 0.4° |
| C16 | C15 | C17 | C18 | 116.5° | 120.0° |
| C15 | C16 | H30 | H31 | 120.0° | 119.9° |
| C15 | C16 | H30 | H29 | 120.0° | 120.0° |
| C15 | C16 | H31 | H29 | 120.0° | 120.0° |
| C16 | C15 | C17 | H34 | 57.1° | 60.0° |
| C16 | C15 | C17 | H33 | 62.9° | 180.0° |
| C16 | C15 | C17 | H32 | 177.1° | 60.0° |
| C16 | C15 | C18 | H37 | 58.0° | 60.1° |
| C16 | C15 | C18 | H35 | 178.0° | 180.0° |
| C16 | C15 | C18 | H36 | 61.9° | 60.0° |
| C17 | C15 | C16 | H30 | 57.3° | 60.0° |
| C17 | C15 | C16 | H31 | 177.3° | 179.9° |
| C17 | C15 | C16 | H29 | 62.8° | 60.0° |
| C15 | C17 | H34 | H33 | 120.0° | 119.9° |
| C15 | C17 | H34 | H32 | 120.0° | 120.0° |
| C15 | C17 | H33 | H32 | 120.0° | 119.9° |
| C17 | C15 | C18 | H37 | 59.1° | 180.0° |
| C17 | C15 | C18 | H35 | 60.9° | 60.0° |
| C17 | C15 | C18 | H36 | 179.0° | 60.0° |
| C18 | C15 | C16 | H30 | 58.5° | 180.0° |
| C18 | C15 | C16 | H31 | 61.5° | 60.1° |
| C18 | C15 | C16 | H29 | 178.6° | 60.0° |
| C18 | C15 | C17 | H34 | 59.4° | 60.0° |
| C18 | C15 | C17 | H33 | 179.4° | 60.0° |
| C18 | C15 | C17 | H32 | 60.6° | 180.0° |
| C15 | C18 | H37 | H35 | 120.0° | 120.0° |
| C15 | C18 | H37 | H36 | 120.0° | 120.0° |
| C15 | C18 | H35 | H36 | 120.0° | 120.0° |
| H30 | C16 | H31 | H29 | 120.0° | 120.0° |
| H34 | C17 | H33 | H32 | 120.0° | 120.1° |
| H37 | C18 | H35 | H36 | 120.0° | 120.0° |
| H38 | C20 | H39 | H40 | 120.0° | 120.0° |
| H21 | C1 | C6 | H24 | 0.3° | 0.2° |
| H22 | C4 | C5 | H23 | 0.4° | 0.0° |
| H23 | C5 | C6 | H24 | 0.7° | 0.0° |
