YAB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.37Å | 1.40Å | Aromatic |
| C01 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| N02 | C04 | sing | 1.37Å | 1.45Å | Aromatic |
| N02 | N05 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | N06 | sing | 1.34Å | 1.48Å | Aromatic |
| C04 | C07 | doub | 1.38Å | 1.44Å | Aromatic |
| C03 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| N05 | C08 | doub | 1.31Å | 1.40Å | Aromatic |
| N06 | C09 | doub | 1.32Å | 1.41Å | Aromatic |
| C07 | C09 | sing | 1.40Å | 1.45Å | Aromatic |
| C04 | N10 | sing | 1.38Å | 1.44Å | |
| C03 | C11 | sing | 1.48Å | 1.48Å | |
| C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| N10 | C15 | sing | 1.47Å | 1.48Å | |
| O12 | C17 | sing | 1.44Å | 1.42Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C13 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | CL20 | sing | 1.74Å | 1.73Å | |
| C09 | C21 | sing | 1.51Å | 1.52Å | |
| O12 | C22 | sing | 1.44Å | 1.43Å | |
| C17 | C23 | sing | 1.55Å | 1.49Å | |
| C22 | C24 | sing | 1.54Å | 1.48Å | |
| C23 | C24 | sing | 1.54Å | 1.44Å | |
| C07 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H28 | sing | 1.08Å | 1.08Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C15 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.08Å | 1.08Å | |
| N10 | H27 | sing | 0.97Å | 1.00Å | |
| C14 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C01 | C03 | 108.1° | 106.7° |
| C01 | N02 | C04 | 118.8° | 119.6° |
| C01 | N02 | N05 | 108.5° | 108.0° |
| N02 | C01 | N06 | 120.4° | 120.8° |
| C03 | C01 | N06 | 131.6° | 132.4° |
| C01 | C03 | C08 | 107.5° | 107.2° |
| C01 | C03 | C11 | 127.7° | 126.4° |
| C04 | N02 | N05 | 132.7° | 132.4° |
| N02 | C04 | C07 | 121.1° | 118.9° |
| N02 | C04 | N10 | 118.2° | 120.6° |
| N02 | N05 | C08 | 107.2° | 109.3° |
| C01 | N06 | C09 | 121.1° | 121.2° |
| C04 | C07 | C09 | 120.2° | 119.2° |
| C07 | C04 | N10 | 120.7° | 120.5° |
| C04 | C07 | H25 | 119.9° | 120.4° |
| C03 | C08 | N05 | 108.7° | 108.8° |
| C08 | C03 | C11 | 124.8° | 126.4° |
| C03 | C08 | H26 | 125.6° | 125.6° |
| N05 | C08 | H26 | 125.7° | 125.6° |
| N06 | C09 | C07 | 118.5° | 120.3° |
| N06 | C09 | C21 | 118.9° | 119.9° |
| C07 | C09 | C21 | 122.6° | 119.8° |
| C09 | C07 | H25 | 119.9° | 120.4° |
| C04 | N10 | C15 | 110.6° | 120.0° |
| C04 | N10 | H27 | 109.2° | 120.0° |
| C03 | C11 | C13 | 117.2° | 120.1° |
| C03 | C11 | C14 | 122.1° | 120.1° |
| C13 | C11 | C14 | 120.7° | 119.7° |
| C11 | C13 | C18 | 119.3° | 119.9° |
| C11 | C13 | H28 | 120.3° | 120.1° |
| C11 | C14 | C19 | 119.8° | 119.9° |
| C11 | C14 | H29 | 120.1° | 120.1° |
| N10 | C15 | C17 | 113.4° | 109.4° |
| N10 | C15 | H30 | 108.5° | 109.4° |
| N10 | C15 | H31 | 108.5° | 109.4° |
| C15 | N10 | H27 | 109.2° | 120.0° |
| O12 | C17 | C15 | 112.9° | 110.4° |
| C17 | O12 | C22 | 109.6° | 105.3° |
| O12 | C17 | C23 | 106.5° | 104.8° |
| O12 | C17 | H32 | 108.6° | 110.4° |
| C15 | C17 | C23 | 113.5° | 110.3° |
| C17 | C15 | H30 | 108.5° | 109.6° |
| C17 | C15 | H31 | 108.5° | 109.5° |
| C15 | C17 | H32 | 107.4° | 110.3° |
| C13 | C18 | C16 | 120.6° | 120.1° |
| C18 | C13 | H28 | 120.4° | 120.1° |
| C13 | C18 | H33 | 119.7° | 119.9° |
| C18 | C16 | C19 | 120.0° | 120.2° |
| C18 | C16 | CL20 | 119.7° | 119.9° |
| C16 | C18 | H33 | 119.7° | 119.9° |
| C14 | C19 | C16 | 119.7° | 120.1° |
| C14 | C19 | H34 | 120.2° | 119.9° |
| C19 | C14 | H29 | 120.1° | 120.1° |
| C19 | C16 | CL20 | 120.3° | 119.9° |
| C16 | C19 | H34 | 120.1° | 120.0° |
| C09 | C21 | H35 | 109.5° | 109.5° |
| C09 | C21 | H37 | 109.5° | 109.5° |
| C09 | C21 | H36 | 109.4° | 109.5° |
| O12 | C22 | C24 | 107.2° | 104.8° |
| O12 | C22 | H39 | 110.0° | 110.4° |
| O12 | C22 | H38 | 110.0° | 110.4° |
| C17 | C23 | C24 | 108.0° | 104.0° |
| C23 | C17 | H32 | 107.6° | 110.5° |
| C17 | C23 | H40 | 109.9° | 110.5° |
| C17 | C23 | H41 | 109.8° | 110.5° |
| C22 | C24 | C23 | 106.7° | 104.1° |
| C24 | C22 | H39 | 110.0° | 110.4° |
| C24 | C22 | H38 | 110.1° | 110.4° |
| C22 | C24 | H43 | 110.2° | 110.5° |
| C22 | C24 | H42 | 110.2° | 110.5° |
| C24 | C23 | H40 | 109.8° | 110.5° |
| C24 | C23 | H41 | 109.8° | 110.5° |
| C23 | C24 | H43 | 110.2° | 110.5° |
| C23 | C24 | H42 | 110.2° | 110.5° |
| H30 | C15 | H31 | 109.5° | 109.5° |
| H35 | C21 | H37 | 109.5° | 109.5° |
| H35 | C21 | H36 | 109.5° | 109.5° |
| H37 | C21 | H36 | 109.5° | 109.4° |
| H39 | C22 | H38 | 109.4° | 110.3° |
| H40 | C23 | H41 | 109.5° | 110.6° |
| H43 | C24 | H42 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C01 | C03 | N06 | 179.9° | 179.7° |
| C01 | N02 | C04 | N05 | 179.5° | 179.9° |
| C01 | N02 | C04 | C07 | 0.1° | 0.4° |
| N02 | C01 | C03 | C08 | 0.9° | 0.0° |
| C01 | N02 | N05 | C08 | 0.3° | 0.0° |
| N02 | C01 | N06 | C09 | 0.6° | 0.1° |
| C01 | N02 | C04 | N10 | 179.7° | 180.0° |
| N02 | C01 | C03 | C11 | 179.1° | 180.0° |
| C03 | C01 | N02 | C04 | 179.7° | 180.0° |
| C03 | C01 | N02 | N05 | 0.7° | 0.0° |
| C01 | C03 | C08 | C11 | 178.3° | 180.0° |
| C01 | C03 | C08 | N05 | 0.7° | 0.0° |
| C03 | C01 | N06 | C09 | 179.3° | 179.6° |
| C01 | C03 | C11 | C13 | 174.8° | 130.0° |
| C01 | C03 | C11 | C14 | 5.0° | 49.7° |
| C01 | C03 | C08 | H26 | 179.2° | 180.0° |
| C04 | N02 | C01 | N06 | 0.2° | 0.2° |
| N02 | C04 | C07 | N10 | 179.8° | 179.5° |
| C04 | N02 | N05 | C08 | 179.8° | 180.0° |
| N02 | C04 | C07 | C09 | 0.2° | 0.4° |
| N02 | C04 | N10 | C15 | 167.7° | 179.5° |
| N02 | C04 | C07 | H25 | 179.8° | 179.5° |
| N02 | C04 | N10 | H27 | 47.6° | 0.5° |
| N05 | N02 | C01 | N06 | 179.4° | 179.8° |
| N05 | N02 | C04 | C07 | 179.7° | 179.5° |
| N02 | N05 | C08 | C03 | 0.3° | 0.0° |
| N05 | N02 | C04 | N10 | 0.2° | 0.0° |
| N02 | N05 | C08 | H26 | 179.7° | 180.0° |
| N06 | C01 | C03 | C08 | 179.2° | 179.7° |
| C01 | N06 | C09 | C07 | 0.5° | 0.1° |
| N06 | C01 | C03 | C11 | 1.0° | 0.3° |
| C01 | N06 | C09 | C21 | 179.6° | 179.8° |
| C04 | C07 | C09 | N06 | 0.1° | 0.2° |
| C04 | C07 | C09 | H25 | 180.0° | 180.0° |
| C07 | C04 | N10 | C15 | 12.1° | 0.0° |
| C04 | C07 | C09 | C21 | 180.0° | 179.9° |
| C07 | C04 | N10 | H27 | 132.2° | 180.0° |
| C03 | C08 | N05 | H26 | 180.0° | 180.0° |
| C08 | C03 | C11 | C13 | 7.3° | 50.0° |
| C08 | C03 | C11 | C14 | 172.9° | 130.3° |
| N05 | C08 | C03 | C11 | 179.0° | 180.0° |
| N06 | C09 | C07 | C21 | 179.9° | 179.9° |
| N06 | C09 | C07 | H25 | 179.9° | 179.8° |
| N06 | C09 | C21 | H35 | 0.0° | 90.1° |
| N06 | C09 | C21 | H37 | 120.0° | 29.9° |
| N06 | C09 | C21 | H36 | 120.0° | 149.8° |
| C09 | C07 | C04 | N10 | 179.6° | 180.0° |
| C07 | C09 | C21 | H35 | 179.9° | 90.0° |
| C07 | C09 | C21 | H37 | 59.9° | 150.0° |
| C07 | C09 | C21 | H36 | 60.1° | 30.0° |
| C04 | N10 | C15 | H27 | 120.2° | 180.0° |
| C04 | N10 | C15 | C17 | 124.8° | 180.0° |
| N10 | C04 | C07 | H25 | 0.4° | 0.0° |
| C04 | N10 | C15 | H30 | 114.6° | 60.0° |
| C04 | N10 | C15 | H31 | 4.2° | 60.0° |
| C03 | C11 | C13 | C14 | 179.9° | 179.7° |
| C03 | C11 | C13 | C18 | 179.6° | 179.7° |
| C03 | C11 | C14 | C19 | 179.9° | 179.7° |
| C03 | C11 | C13 | H28 | 0.4° | 0.2° |
| C11 | C03 | C08 | H26 | 1.0° | 0.0° |
| C03 | C11 | C14 | H29 | 0.1° | 0.4° |
| C11 | C13 | C18 | H28 | 180.0° | 179.9° |
| C11 | C13 | C18 | C16 | 0.4° | 0.0° |
| C13 | C11 | C14 | C19 | 0.2° | 0.0° |
| C11 | C13 | C18 | H33 | 179.6° | 180.0° |
| C13 | C11 | C14 | H29 | 179.8° | 179.9° |
| C14 | C11 | C13 | C18 | 0.5° | 0.0° |
| C11 | C14 | C19 | H29 | 180.0° | 179.9° |
| C11 | C14 | C19 | C16 | 0.1° | 0.1° |
| C14 | C11 | C13 | H28 | 179.5° | 179.9° |
| C11 | C14 | C19 | H34 | 179.9° | 180.0° |
| N10 | C15 | C17 | O12 | 25.1° | 66.4° |
| N10 | C15 | C17 | H30 | 120.6° | 120.0° |
| N10 | C15 | C17 | H31 | 120.6° | 119.9° |
| N10 | C15 | C17 | C23 | 146.5° | 178.2° |
| N10 | C15 | H30 | H31 | 118.2° | 119.9° |
| N10 | C15 | C17 | H32 | 94.6° | 55.8° |
| O12 | C17 | C15 | C23 | 121.4° | 115.4° |
| O12 | C17 | C15 | H32 | 119.7° | 122.3° |
| O12 | C17 | C23 | H32 | 116.4° | 118.9° |
| C17 | O12 | C22 | C24 | 14.9° | 40.5° |
| O12 | C17 | C23 | C24 | 4.9° | 24.0° |
| O12 | C17 | C15 | H30 | 95.5° | 173.5° |
| O12 | C17 | C15 | H31 | 145.7° | 53.5° |
| C17 | O12 | C22 | H39 | 134.5° | 78.4° |
| C17 | O12 | C22 | H38 | 104.8° | 159.4° |
| O12 | C17 | C23 | H40 | 124.6° | 94.7° |
| O12 | C17 | C23 | H41 | 114.9° | 142.6° |
| C15 | C17 | O12 | C22 | 113.0° | 159.3° |
| C15 | C17 | C23 | H32 | 118.8° | 122.2° |
| C15 | C17 | C23 | C24 | 120.0° | 142.9° |
| C17 | C15 | H30 | H31 | 118.2° | 120.0° |
| C15 | C17 | C23 | H40 | 0.3° | 24.2° |
| C15 | C17 | C23 | H41 | 120.3° | 98.5° |
| C17 | C15 | N10 | H27 | 4.6° | 0.0° |
| C13 | C18 | C16 | H33 | 180.0° | 180.0° |
| C13 | C18 | C16 | C19 | 0.1° | 0.0° |
| C13 | C18 | C16 | CL20 | 178.7° | 180.0° |
| C18 | C16 | C19 | C14 | 0.2° | 0.1° |
| C18 | C16 | C19 | CL20 | 178.6° | 180.0° |
| C16 | C18 | C13 | H28 | 179.6° | 179.9° |
| C18 | C16 | C19 | H34 | 179.8° | 180.0° |
| C14 | C19 | C16 | H34 | 180.0° | 179.9° |
| C14 | C19 | C16 | CL20 | 178.4° | 179.9° |
| C19 | C16 | C18 | H33 | 179.9° | 180.0° |
| C16 | C19 | C14 | H29 | 179.9° | 180.0° |
| CL20 | C16 | C18 | H33 | 1.3° | 0.0° |
| CL20 | C16 | C19 | H34 | 1.5° | 0.0° |
| C21 | C09 | C07 | H25 | 0.0° | 0.1° |
| C09 | C21 | H35 | H37 | 120.0° | 120.0° |
| C09 | C21 | H35 | H36 | 120.0° | 120.0° |
| C09 | C21 | H37 | H36 | 120.0° | 120.0° |
| C22 | O12 | C17 | C23 | 12.3° | 40.5° |
| O12 | C22 | C24 | H39 | 119.7° | 118.9° |
| O12 | C22 | C24 | H38 | 119.7° | 118.9° |
| O12 | C22 | C24 | C23 | 11.4° | 24.0° |
| C22 | O12 | C17 | H32 | 128.0° | 78.4° |
| O12 | C22 | H39 | H38 | 121.0° | 122.3° |
| O12 | C22 | C24 | H43 | 108.2° | 142.7° |
| O12 | C22 | C24 | H42 | 130.9° | 94.7° |
| C17 | C23 | C24 | C22 | 4.0° | 0.0° |
| C17 | C23 | C24 | H40 | 119.8° | 118.6° |
| C17 | C23 | C24 | H41 | 119.7° | 118.6° |
| C23 | C17 | C15 | H30 | 25.9° | 58.2° |
| C23 | C17 | C15 | H31 | 92.9° | 61.9° |
| C17 | C23 | H40 | H41 | 120.7° | 122.7° |
| C17 | C23 | C24 | H43 | 115.6° | 118.7° |
| C17 | C23 | C24 | H42 | 123.5° | 118.7° |
| C22 | C24 | C23 | H43 | 119.6° | 118.7° |
| C22 | C24 | C23 | H42 | 119.5° | 118.7° |
| C24 | C22 | H39 | H38 | 121.0° | 122.3° |
| C22 | C24 | C23 | H40 | 115.8° | 118.6° |
| C22 | C24 | C23 | H41 | 123.7° | 118.6° |
| C22 | C24 | H43 | H42 | 121.3° | 122.7° |
| C24 | C23 | C17 | H32 | 121.2° | 94.9° |
| C23 | C24 | C22 | H39 | 131.0° | 94.9° |
| C23 | C24 | C22 | H38 | 108.3° | 142.8° |
| C24 | C23 | H40 | H41 | 120.7° | 122.7° |
| C23 | C24 | H43 | H42 | 121.3° | 122.7° |
| H28 | C13 | C18 | H33 | 0.4° | 0.0° |
| H30 | C15 | C17 | H32 | 144.8° | 64.2° |
| H30 | C15 | N10 | H27 | 125.2° | 120.1° |
| H31 | C15 | C17 | H32 | 26.0° | 175.8° |
| H31 | C15 | N10 | H27 | 115.9° | 120.0° |
| H32 | C17 | C23 | H40 | 119.0° | 146.4° |
| H32 | C17 | C23 | H41 | 1.5° | 23.7° |
| H34 | C19 | C14 | H29 | 0.1° | 0.1° |
| H35 | C21 | H37 | H36 | 120.0° | 120.0° |
| H39 | C22 | C24 | H43 | 11.5° | 23.8° |
| H39 | C22 | C24 | H42 | 109.4° | 146.4° |
| H38 | C22 | C24 | H43 | 132.1° | 98.5° |
| H38 | C22 | C24 | H42 | 11.2° | 24.2° |
| H40 | C23 | C24 | H43 | 124.6° | 122.7° |
| H40 | C23 | C24 | H42 | 3.8° | 0.0° |
| H41 | C23 | C24 | H43 | 4.1° | 0.1° |
| H41 | C23 | C24 | H42 | 116.8° | 122.7° |
