YAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.47Å | |
| C2 | C18 | sing | 1.41Å | 1.45Å | |
| N3 | C4 | sing | 1.37Å | 1.43Å | Aromatic |
| N3 | C14 | sing | 1.37Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.44Å | |
| C5 | N13 | sing | 1.35Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | CL10 | sing | 1.74Å | 1.74Å | |
| C9 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.36Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.41Å | |
| N15 | C16 | sing | 1.36Å | 1.42Å | |
| N15 | C19 | sing | 1.47Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | C18 | doub | 1.35Å | 1.38Å | |
| C19 | C20 | sing | 1.53Å | 1.58Å | |
| C20 | C21 | sing | 1.53Å | 1.57Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C11 | H27 | sing | 1.08Å | 1.08Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.08Å | 1.08Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.08Å | 1.08Å | |
| C7 | H25 | sing | 1.08Å | 1.08Å | |
| C8 | H26 | 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) |
| O1 | C2 | N3 | 119.8° | 120.2° |
| O1 | C2 | C18 | 125.9° | 120.1° |
| N3 | C2 | C18 | 114.3° | 119.7° |
| C2 | N3 | C4 | 132.0° | 132.3° |
| C2 | N3 | C14 | 122.5° | 120.3° |
| C2 | C18 | C16 | 122.6° | 119.7° |
| C2 | C18 | H32 | 118.7° | 120.2° |
| C4 | N3 | C14 | 105.5° | 107.4° |
| N3 | C4 | C5 | 105.6° | 106.7° |
| N3 | C4 | H24 | 127.2° | 126.6° |
| N3 | C14 | N13 | 112.2° | 108.4° |
| N3 | C14 | N15 | 120.0° | 119.9° |
| C4 | C5 | C6 | 129.5° | 125.9° |
| C4 | C5 | N13 | 111.6° | 108.2° |
| C5 | C4 | H24 | 127.2° | 126.6° |
| C6 | C5 | N13 | 118.8° | 125.9° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C5 | C6 | C12 | 119.0° | 120.1° |
| C5 | N13 | C14 | 105.0° | 109.3° |
| C7 | C6 | C12 | 121.1° | 119.8° |
| C6 | C7 | C8 | 120.3° | 119.9° |
| C6 | C7 | H25 | 119.9° | 120.0° |
| C6 | C12 | C11 | 118.4° | 119.9° |
| C6 | C12 | H28 | 120.8° | 120.1° |
| C7 | C8 | C9 | 117.3° | 120.2° |
| C8 | C7 | H25 | 119.9° | 120.1° |
| C7 | C8 | H26 | 121.3° | 119.9° |
| C8 | C9 | CL10 | 117.9° | 119.9° |
| C8 | C9 | C11 | 123.0° | 120.2° |
| C9 | C8 | H26 | 121.3° | 119.9° |
| CL10 | C9 | C11 | 119.1° | 119.9° |
| C9 | C11 | C12 | 119.9° | 120.1° |
| C9 | C11 | H27 | 120.0° | 120.0° |
| C12 | C11 | H27 | 120.1° | 119.9° |
| C11 | C12 | H28 | 120.8° | 120.0° |
| N13 | C14 | N15 | 127.8° | 131.7° |
| C14 | N15 | C16 | 118.6° | 120.3° |
| C14 | N15 | C19 | 115.6° | 119.9° |
| C16 | N15 | C19 | 125.8° | 119.9° |
| N15 | C16 | C17 | 119.2° | 120.0° |
| N15 | C16 | C18 | 121.9° | 120.1° |
| N15 | C19 | C20 | 111.4° | 109.4° |
| N15 | C19 | H33 | 109.0° | 109.5° |
| N15 | C19 | H34 | 109.0° | 109.5° |
| C17 | C16 | C18 | 118.8° | 119.9° |
| C16 | C17 | H29 | 109.5° | 109.5° |
| C16 | C17 | H31 | 109.5° | 109.5° |
| C16 | C17 | H30 | 109.5° | 109.5° |
| C16 | C18 | H32 | 118.7° | 120.2° |
| C19 | C20 | C21 | 108.6° | 109.5° |
| C20 | C19 | H33 | 109.0° | 109.5° |
| C20 | C19 | H34 | 109.0° | 109.4° |
| C19 | C20 | H36 | 109.7° | 109.4° |
| C19 | C20 | H35 | 109.7° | 109.5° |
| C20 | C21 | C22 | 111.8° | 109.5° |
| C21 | C20 | H36 | 109.7° | 109.5° |
| C21 | C20 | H35 | 109.7° | 109.5° |
| C20 | C21 | H37 | 108.9° | 109.5° |
| C20 | C21 | H38 | 108.9° | 109.4° |
| C21 | C22 | C23 | 113.2° | 109.5° |
| C22 | C21 | H37 | 108.9° | 109.5° |
| C22 | C21 | H38 | 108.9° | 109.5° |
| C21 | C22 | H39 | 108.5° | 109.5° |
| C21 | C22 | H40 | 108.5° | 109.5° |
| C23 | C22 | H39 | 108.6° | 109.5° |
| C23 | C22 | H40 | 108.5° | 109.5° |
| C22 | C23 | H42 | 109.5° | 109.5° |
| C22 | C23 | H41 | 109.5° | 109.5° |
| C22 | C23 | H43 | 109.4° | 109.4° |
| H29 | C17 | H31 | 109.5° | 109.5° |
| H29 | C17 | H30 | 109.5° | 109.5° |
| H31 | C17 | H30 | 109.5° | 109.4° |
| H33 | C19 | H34 | 109.5° | 109.5° |
| H36 | C20 | H35 | 109.5° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.5° |
| H39 | C22 | H40 | 109.5° | 109.5° |
| H42 | C23 | H41 | 109.4° | 109.5° |
| H42 | C23 | H43 | 109.5° | 109.5° |
| H41 | C23 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C18 | 179.8° | 179.9° |
| O1 | C2 | N3 | C4 | 3.4° | 0.1° |
| O1 | C2 | N3 | C14 | 176.4° | 179.9° |
| O1 | C2 | C18 | C16 | 179.8° | 180.0° |
| O1 | C2 | C18 | H32 | 0.2° | 0.1° |
| C2 | N3 | C4 | C14 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 177.6° | 180.0° |
| C2 | N3 | C14 | N13 | 177.1° | 180.0° |
| C2 | N3 | C14 | N15 | 3.7° | 0.2° |
| N3 | C2 | C18 | C16 | 0.4° | 0.1° |
| N3 | C2 | C18 | H32 | 179.6° | 179.9° |
| C2 | N3 | C4 | H24 | 2.4° | 0.0° |
| C18 | C2 | N3 | C4 | 176.7° | 180.0° |
| C18 | C2 | N3 | C14 | 3.4° | 0.0° |
| C2 | C18 | C16 | N15 | 4.0° | 0.3° |
| C2 | C18 | C16 | C17 | 171.9° | 180.0° |
| C2 | C18 | C16 | H32 | 180.0° | 179.9° |
| N3 | C4 | C5 | H24 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 178.3° | 180.0° |
| N3 | C4 | C5 | N13 | 1.1° | 0.0° |
| C4 | N3 | C14 | N13 | 2.8° | 0.0° |
| C4 | N3 | C14 | N15 | 176.4° | 179.7° |
| C14 | N3 | C4 | C5 | 2.3° | 0.0° |
| N3 | C14 | N13 | C5 | 2.1° | 0.0° |
| N3 | C14 | N13 | N15 | 179.2° | 179.7° |
| N3 | C14 | N15 | C16 | 0.1° | 0.5° |
| N3 | C14 | N15 | C19 | 178.8° | 179.9° |
| C14 | N3 | C4 | H24 | 177.7° | 180.0° |
| C4 | C5 | C6 | N13 | 177.1° | 180.0° |
| C4 | C5 | C6 | C7 | 174.6° | 180.0° |
| C4 | C5 | C6 | C12 | 6.6° | 0.0° |
| C4 | C5 | N13 | C14 | 0.6° | 0.0° |
| C5 | C6 | C7 | C12 | 178.8° | 180.0° |
| C5 | C6 | C7 | C8 | 179.5° | 179.5° |
| C5 | C6 | C12 | C11 | 179.6° | 179.9° |
| C6 | C5 | N13 | C14 | 177.0° | 180.0° |
| C6 | C5 | C4 | H24 | 1.7° | 0.0° |
| C5 | C6 | C7 | H25 | 0.4° | 0.0° |
| C5 | C6 | C12 | H28 | 0.4° | 0.1° |
| N13 | C5 | C6 | C7 | 8.3° | 0.0° |
| N13 | C5 | C6 | C12 | 170.5° | 180.0° |
| C5 | N13 | C14 | N15 | 177.1° | 179.7° |
| N13 | C5 | C4 | H24 | 178.9° | 180.0° |
| C6 | C7 | C8 | H25 | 180.0° | 179.5° |
| C6 | C7 | C8 | C9 | 0.5° | 0.8° |
| C7 | C6 | C12 | C11 | 1.6° | 0.0° |
| C6 | C7 | C8 | H26 | 179.5° | 180.0° |
| C7 | C6 | C12 | H28 | 178.4° | 180.0° |
| C12 | C6 | C7 | C8 | 1.7° | 0.5° |
| C6 | C12 | C11 | C9 | 0.4° | 0.3° |
| C6 | C12 | C11 | H28 | 180.0° | 180.0° |
| C6 | C12 | C11 | H27 | 179.6° | 180.0° |
| C12 | C6 | C7 | H25 | 178.4° | 180.0° |
| C7 | C8 | C9 | H26 | 180.0° | 179.3° |
| C7 | C8 | C9 | CL10 | 177.7° | 179.5° |
| C7 | C8 | C9 | C11 | 0.7° | 0.5° |
| C8 | C9 | CL10 | C11 | 178.4° | 180.0° |
| C8 | C9 | C11 | C12 | 0.7° | 0.0° |
| C8 | C9 | C11 | H27 | 179.3° | 179.7° |
| C9 | C8 | C7 | H25 | 179.5° | 179.8° |
| CL10 | C9 | C11 | C12 | 177.6° | 180.0° |
| CL10 | C9 | C11 | H27 | 2.4° | 0.3° |
| CL10 | C9 | C8 | H26 | 2.3° | 0.2° |
| C9 | C11 | C12 | H27 | 180.0° | 179.7° |
| C11 | C9 | C8 | H26 | 179.4° | 179.8° |
| C9 | C11 | C12 | H28 | 179.6° | 179.7° |
| N13 | C14 | N15 | C16 | 179.2° | 179.8° |
| N13 | C14 | N15 | C19 | 2.1° | 0.4° |
| C14 | N15 | C16 | C19 | 178.6° | 179.4° |
| C14 | N15 | C16 | C17 | 172.1° | 179.8° |
| C14 | N15 | C16 | C18 | 3.7° | 0.5° |
| C14 | N15 | C19 | C20 | 71.6° | 90.0° |
| C14 | N15 | C19 | H33 | 168.1° | 29.9° |
| C14 | N15 | C19 | H34 | 48.7° | 150.0° |
| N15 | C16 | C17 | C18 | 176.0° | 179.7° |
| C16 | N15 | C19 | C20 | 107.0° | 90.5° |
| N15 | C16 | C17 | H29 | 180.0° | 179.7° |
| N15 | C16 | C17 | H31 | 60.0° | 60.3° |
| N15 | C16 | C17 | H30 | 60.0° | 59.7° |
| N15 | C16 | C18 | H32 | 176.1° | 179.8° |
| C16 | N15 | C19 | H33 | 13.3° | 149.5° |
| C16 | N15 | C19 | H34 | 132.7° | 29.4° |
| C19 | N15 | C16 | C17 | 9.3° | 0.3° |
| C19 | N15 | C16 | C18 | 174.9° | 180.0° |
| N15 | C19 | C20 | H33 | 120.3° | 120.0° |
| N15 | C19 | C20 | H34 | 120.3° | 120.0° |
| N15 | C19 | C20 | C21 | 150.6° | 180.0° |
| N15 | C19 | H33 | H34 | 119.1° | 120.0° |
| N15 | C19 | C20 | H36 | 30.7° | 60.0° |
| N15 | C19 | C20 | H35 | 89.6° | 60.0° |
| C16 | C17 | H29 | H31 | 120.0° | 120.0° |
| C16 | C17 | H29 | H30 | 120.0° | 120.0° |
| C16 | C17 | H31 | H30 | 120.0° | 120.0° |
| C17 | C16 | C18 | H32 | 8.1° | 0.1° |
| C18 | C16 | C17 | H29 | 4.0° | 0.0° |
| C18 | C16 | C17 | H31 | 116.0° | 120.0° |
| C18 | C16 | C17 | H30 | 124.0° | 120.0° |
| C19 | C20 | C21 | H36 | 119.9° | 120.0° |
| C19 | C20 | C21 | H35 | 119.8° | 120.1° |
| C19 | C20 | C21 | C22 | 145.1° | 180.0° |
| C20 | C19 | H33 | H34 | 119.1° | 120.0° |
| C19 | C20 | H36 | H35 | 120.4° | 120.1° |
| C19 | C20 | C21 | H37 | 94.6° | 60.0° |
| C19 | C20 | C21 | H38 | 24.7° | 60.0° |
| C20 | C21 | C22 | H37 | 120.4° | 120.0° |
| C20 | C21 | C22 | H38 | 120.3° | 120.0° |
| C20 | C21 | C22 | C23 | 61.4° | 180.0° |
| C21 | C20 | C19 | H33 | 89.1° | 60.0° |
| C21 | C20 | C19 | H34 | 30.3° | 60.0° |
| C21 | C20 | H36 | H35 | 120.4° | 120.0° |
| C20 | C21 | H37 | H38 | 118.9° | 120.0° |
| C20 | C21 | C22 | H39 | 59.1° | 60.0° |
| C20 | C21 | C22 | H40 | 178.0° | 60.0° |
| C21 | C22 | C23 | H39 | 120.5° | 120.0° |
| C21 | C22 | C23 | H40 | 120.5° | 120.0° |
| C22 | C21 | C20 | H36 | 25.2° | 60.0° |
| C22 | C21 | C20 | H35 | 95.1° | 60.0° |
| C22 | C21 | H37 | H38 | 118.9° | 120.0° |
| C21 | C22 | H39 | H40 | 118.3° | 120.0° |
| C21 | C22 | C23 | H42 | 180.0° | 60.0° |
| C21 | C22 | C23 | H41 | 60.0° | 60.0° |
| C21 | C22 | C23 | H43 | 60.0° | 180.0° |
| C23 | C22 | C21 | H37 | 178.2° | 60.0° |
| C23 | C22 | C21 | H38 | 58.9° | 60.1° |
| C23 | C22 | H39 | H40 | 118.3° | 120.0° |
| C22 | C23 | H42 | H41 | 120.0° | 120.0° |
| C22 | C23 | H42 | H43 | 120.0° | 120.0° |
| C22 | C23 | H41 | H43 | 120.0° | 120.0° |
| H27 | C11 | C12 | H28 | 0.4° | 0.0° |
| H29 | C17 | H31 | H30 | 120.0° | 120.0° |
| H33 | C19 | C20 | H36 | 151.0° | 60.0° |
| H33 | C19 | C20 | H35 | 30.7° | 180.0° |
| H34 | C19 | C20 | H36 | 89.6° | 180.0° |
| H34 | C19 | C20 | H35 | 150.1° | 60.0° |
| H36 | C20 | C21 | H37 | 145.6° | 180.0° |
| H36 | C20 | C21 | H38 | 95.1° | 60.0° |
| H35 | C20 | C21 | H37 | 25.3° | 60.0° |
| H35 | C20 | C21 | H38 | 144.6° | 180.0° |
| H37 | C21 | C22 | H39 | 61.3° | 180.0° |
| H37 | C21 | C22 | H40 | 57.6° | 60.0° |
| H38 | C21 | C22 | H39 | 179.4° | 60.0° |
| H38 | C21 | C22 | H40 | 61.7° | 180.0° |
| H39 | C22 | C23 | H42 | 59.5° | 180.0° |
| H39 | C22 | C23 | H41 | 179.5° | 60.0° |
| H39 | C22 | C23 | H43 | 60.6° | 60.0° |
| H40 | C22 | C23 | H42 | 59.4° | 60.0° |
| H40 | C22 | C23 | H41 | 60.5° | 180.0° |
| H40 | C22 | C23 | H43 | 179.5° | 60.0° |
| H42 | C23 | H41 | H43 | 120.0° | 120.0° |
| H25 | C7 | C8 | H26 | 0.5° | 0.5° |
