Y3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | N15 | doub | 1.30Å | 1.32Å | |
| C3 | C19 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | CL14 | sing | 1.74Å | 1.72Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| N15 | N16 | sing | 1.28Å | 1.27Å | |
| N16 | C17 | sing | 1.35Å | 1.33Å | |
| C17 | C18 | sing | 1.41Å | 1.43Å | |
| C17 | O20 | doub | 1.22Å | 1.24Å | |
| C18 | C19 | doub | 1.37Å | 1.37Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H37 | sing | 1.08Å | 1.08Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| N16 | H35 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C4 | 116.8° | 117.0° |
| O1 | C2 | C3 | 108.6° | 109.5° |
| O1 | C2 | H22 | 109.7° | 109.5° |
| O1 | C2 | H21 | 109.7° | 109.5° |
| O1 | C4 | C5 | 114.0° | 120.0° |
| O1 | C4 | C9 | 122.5° | 120.0° |
| C2 | C3 | N15 | 118.1° | 119.7° |
| C2 | C3 | C19 | 120.8° | 119.8° |
| C3 | C2 | H22 | 109.7° | 109.5° |
| C3 | C2 | H21 | 109.7° | 109.4° |
| N15 | C3 | C19 | 121.0° | 120.5° |
| C3 | N15 | N16 | 120.8° | 122.5° |
| C3 | C19 | C18 | 118.1° | 118.3° |
| C3 | C19 | H37 | 120.9° | 120.9° |
| C5 | C4 | C9 | 123.5° | 119.9° |
| C4 | C5 | C6 | 119.1° | 119.9° |
| C4 | C5 | C10 | 118.3° | 120.0° |
| C4 | C9 | C8 | 118.0° | 119.9° |
| C4 | C9 | H24 | 121.0° | 120.0° |
| C6 | C5 | C10 | 122.5° | 120.0° |
| C5 | C6 | C7 | 117.8° | 120.0° |
| C5 | C6 | H23 | 121.1° | 120.0° |
| C5 | C10 | C11 | 113.2° | 109.4° |
| C5 | C10 | C12 | 110.6° | 109.5° |
| C5 | C10 | H25 | 108.6° | 109.5° |
| C6 | C7 | C8 | 124.0° | 120.1° |
| C6 | C7 | CL14 | 118.2° | 119.9° |
| C7 | C6 | H23 | 121.1° | 120.0° |
| C8 | C7 | CL14 | 117.8° | 120.0° |
| C7 | C8 | C9 | 117.5° | 120.1° |
| C7 | C8 | C13 | 121.4° | 120.0° |
| C9 | C8 | C13 | 121.1° | 119.9° |
| C8 | C9 | H24 | 121.0° | 120.1° |
| C8 | C13 | H32 | 109.5° | 109.5° |
| C8 | C13 | H33 | 109.5° | 109.5° |
| C8 | C13 | H34 | 109.5° | 109.5° |
| C11 | C10 | C12 | 108.1° | 109.5° |
| C11 | C10 | H25 | 108.0° | 109.4° |
| C10 | C11 | H26 | 109.5° | 109.5° |
| C10 | C11 | H27 | 109.4° | 109.5° |
| C10 | C11 | H28 | 109.5° | 109.5° |
| C12 | C10 | H25 | 108.2° | 109.5° |
| C10 | C12 | H29 | 109.5° | 109.5° |
| C10 | C12 | H30 | 109.5° | 109.4° |
| C10 | C12 | H31 | 109.4° | 109.5° |
| N15 | N16 | C17 | 123.6° | 121.6° |
| N15 | N16 | H35 | 118.2° | 119.2° |
| N16 | C17 | C18 | 119.0° | 119.3° |
| N16 | C17 | O20 | 117.4° | 120.4° |
| C17 | N16 | H35 | 118.2° | 119.2° |
| C18 | C17 | O20 | 123.6° | 120.3° |
| C17 | C18 | C19 | 117.4° | 117.8° |
| C17 | C18 | H1 | 121.3° | 121.1° |
| C19 | C18 | H1 | 121.3° | 121.1° |
| C18 | C19 | H37 | 121.0° | 120.8° |
| H26 | C11 | H27 | 109.5° | 109.4° |
| H26 | C11 | H28 | 109.5° | 109.5° |
| H27 | C11 | H28 | 109.5° | 109.5° |
| H32 | C13 | H33 | 109.5° | 109.4° |
| H32 | C13 | H34 | 109.5° | 109.5° |
| H33 | C13 | H34 | 109.4° | 109.4° |
| H22 | C2 | H21 | 109.5° | 109.5° |
| H29 | C12 | H30 | 109.5° | 109.5° |
| H29 | C12 | H31 | 109.4° | 109.5° |
| H30 | C12 | H31 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H22 | 119.9° | 120.1° |
| O1 | C2 | C3 | H21 | 119.9° | 120.0° |
| O1 | C2 | C3 | N15 | 120.5° | 0.0° |
| O1 | C2 | C3 | C19 | 59.2° | 180.0° |
| C2 | O1 | C4 | C5 | 172.3° | 180.0° |
| C2 | O1 | C4 | C9 | 4.6° | 0.2° |
| O1 | C2 | H22 | H21 | 120.4° | 120.0° |
| C4 | O1 | C2 | C3 | 165.5° | 180.0° |
| O1 | C4 | C5 | C9 | 176.9° | 179.8° |
| O1 | C4 | C5 | C6 | 179.4° | 180.0° |
| O1 | C4 | C5 | C10 | 3.0° | 0.0° |
| O1 | C4 | C9 | C8 | 179.4° | 179.8° |
| C4 | O1 | C2 | H22 | 74.6° | 60.0° |
| C4 | O1 | C2 | H21 | 45.6° | 60.0° |
| O1 | C4 | C9 | H24 | 0.6° | 0.1° |
| C2 | C3 | N15 | C19 | 179.7° | 180.0° |
| C2 | C3 | N15 | N16 | 178.3° | 179.7° |
| C2 | C3 | C19 | C18 | 178.3° | 180.0° |
| C2 | C3 | C19 | H37 | 1.7° | 0.0° |
| C3 | C2 | H22 | H21 | 120.4° | 119.9° |
| C3 | N15 | N16 | C17 | 0.2° | 0.6° |
| N15 | C3 | C19 | C18 | 2.0° | 0.0° |
| N15 | C3 | C19 | H37 | 178.0° | 180.0° |
| N15 | C3 | C2 | H22 | 0.7° | 120.0° |
| N15 | C3 | C2 | H21 | 119.6° | 120.0° |
| C3 | N15 | N16 | H35 | 179.7° | 180.0° |
| C19 | C3 | N15 | N16 | 2.0° | 0.3° |
| C3 | C19 | C18 | C17 | 0.4° | 0.0° |
| C3 | C19 | C18 | H37 | 180.0° | 180.0° |
| C3 | C19 | C18 | H1 | 179.6° | 180.0° |
| C19 | C3 | C2 | H22 | 179.1° | 59.9° |
| C19 | C3 | C2 | H21 | 60.7° | 60.0° |
| C4 | C5 | C6 | C10 | 176.3° | 179.9° |
| C4 | C5 | C6 | C7 | 4.0° | 0.1° |
| C5 | C4 | C9 | C8 | 2.8° | 0.4° |
| C4 | C5 | C10 | C11 | 163.2° | 120.0° |
| C4 | C5 | C10 | C12 | 75.3° | 120.0° |
| C4 | C5 | C10 | H25 | 43.2° | 0.1° |
| C4 | C5 | C6 | H23 | 176.1° | 180.0° |
| C5 | C4 | C9 | H24 | 177.2° | 179.8° |
| C9 | C4 | C5 | C6 | 3.7° | 0.1° |
| C9 | C4 | C5 | C10 | 179.8° | 179.8° |
| C4 | C9 | C8 | C7 | 2.3° | 0.5° |
| C4 | C9 | C8 | H24 | 180.0° | 179.8° |
| C4 | C9 | C8 | C13 | 179.2° | 179.8° |
| C5 | C6 | C7 | H23 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 3.8° | 0.0° |
| C5 | C6 | C7 | CL14 | 178.4° | 179.9° |
| C6 | C5 | C10 | C11 | 20.5° | 60.1° |
| C6 | C5 | C10 | C12 | 101.0° | 59.9° |
| C6 | C5 | C10 | H25 | 140.4° | 180.0° |
| C10 | C5 | C6 | C7 | 179.7° | 180.0° |
| C5 | C10 | C11 | C12 | 122.9° | 120.0° |
| C5 | C10 | C11 | H25 | 120.2° | 120.0° |
| C5 | C10 | C12 | H25 | 118.8° | 120.0° |
| C5 | C10 | C11 | H26 | 180.0° | 60.0° |
| C5 | C10 | C11 | H27 | 60.0° | 60.0° |
| C5 | C10 | C11 | H28 | 60.0° | 180.0° |
| C10 | C5 | C6 | H23 | 0.3° | 0.1° |
| C5 | C10 | C12 | H29 | 180.0° | 180.0° |
| C5 | C10 | C12 | H30 | 60.0° | 60.0° |
| C5 | C10 | C12 | H31 | 60.0° | 60.0° |
| C6 | C7 | C8 | CL14 | 177.8° | 180.0° |
| C6 | C7 | C8 | C9 | 3.0° | 0.2° |
| C6 | C7 | C8 | C13 | 178.6° | 180.0° |
| C7 | C8 | C9 | C13 | 178.5° | 179.8° |
| C7 | C8 | C13 | H32 | 89.2° | 90.0° |
| C7 | C8 | C13 | H33 | 150.8° | 150.0° |
| C7 | C8 | C13 | H34 | 30.8° | 30.0° |
| C8 | C7 | C6 | H23 | 176.2° | 180.0° |
| C7 | C8 | C9 | H24 | 177.7° | 179.7° |
| CL14 | C7 | C8 | C9 | 179.2° | 179.8° |
| CL14 | C7 | C8 | C13 | 0.7° | 0.0° |
| CL14 | C7 | C6 | H23 | 1.6° | 0.0° |
| C9 | C8 | C13 | H32 | 89.2° | 89.7° |
| C9 | C8 | C13 | H33 | 30.8° | 30.2° |
| C9 | C8 | C13 | H34 | 150.8° | 150.2° |
| C8 | C13 | H32 | H33 | 120.0° | 120.0° |
| C8 | C13 | H32 | H34 | 120.0° | 120.0° |
| C8 | C13 | H33 | H34 | 120.0° | 120.0° |
| C13 | C8 | C9 | H24 | 0.8° | 0.0° |
| C11 | C10 | C12 | H25 | 116.7° | 120.0° |
| C10 | C11 | H26 | H27 | 120.0° | 120.0° |
| C10 | C11 | H26 | H28 | 120.0° | 120.0° |
| C10 | C11 | H27 | H28 | 120.0° | 120.0° |
| C11 | C10 | C12 | H29 | 55.5° | 60.0° |
| C11 | C10 | C12 | H30 | 64.5° | 180.0° |
| C11 | C10 | C12 | H31 | 175.5° | 60.0° |
| C12 | C10 | C11 | H26 | 57.1° | 60.0° |
| C12 | C10 | C11 | H27 | 177.1° | 180.0° |
| C12 | C10 | C11 | H28 | 62.9° | 60.0° |
| C10 | C12 | H29 | H30 | 120.0° | 120.0° |
| C10 | C12 | H29 | H31 | 120.0° | 120.0° |
| C10 | C12 | H30 | H31 | 120.0° | 120.0° |
| N15 | N16 | C17 | H35 | 180.0° | 179.4° |
| N15 | N16 | C17 | C18 | 1.4° | 0.6° |
| N15 | N16 | C17 | O20 | 179.1° | 179.7° |
| N16 | C17 | C18 | O20 | 177.6° | 179.7° |
| N16 | C17 | C18 | C19 | 1.2° | 0.2° |
| N16 | C17 | C18 | H1 | 178.8° | 179.8° |
| C17 | C18 | C19 | H1 | 180.0° | 180.0° |
| C17 | C18 | C19 | H37 | 179.6° | 180.0° |
| C18 | C17 | N16 | H35 | 178.7° | 180.0° |
| O20 | C17 | C18 | C19 | 178.8° | 180.0° |
| O20 | C17 | C18 | H1 | 1.2° | 0.0° |
| O20 | C17 | N16 | H35 | 0.9° | 0.3° |
| H25 | C10 | C11 | H26 | 59.8° | 180.0° |
| H25 | C10 | C11 | H27 | 60.2° | 60.0° |
| H25 | C10 | C11 | H28 | 179.8° | 60.0° |
| H25 | C10 | C12 | H29 | 61.2° | 60.0° |
| H25 | C10 | C12 | H30 | 178.8° | 60.0° |
| H25 | C10 | C12 | H31 | 58.8° | 180.0° |
| H26 | C11 | H27 | H28 | 120.0° | 120.0° |
| H32 | C13 | H33 | H34 | 120.0° | 120.0° |
| H1 | C18 | C19 | H37 | 0.4° | 0.0° |
| H29 | C12 | H30 | H31 | 120.0° | 120.0° |
