Y6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C12 | sing | 1.54Å | 1.52Å | |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| N2 | C3 | trip | 1.14Å | 1.12Å | |
| C3 | C4 | sing | 1.43Å | 1.44Å | |
| C4 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| CL6 | C7 | sing | 1.74Å | 1.71Å | |
| C7 | C8 | sing | 1.38Å | 1.45Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.54Å | 1.55Å | |
| C12 | N13 | sing | 1.46Å | 1.49Å | |
| N13 | C16 | sing | 1.38Å | 1.31Å | |
| C14 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.33Å | Aromatic |
| N15 | C16 | doub | 1.33Å | 1.37Å | Aromatic |
| C16 | N17 | sing | 1.33Å | 1.39Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.31Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C27 | sing | 1.48Å | 1.46Å | |
| C20 | C23 | sing | 1.53Å | 1.54Å | |
| C20 | O21 | sing | 1.44Å | 1.47Å | |
| O21 | C22 | sing | 1.44Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C23 | N26 | sing | 1.46Å | 1.45Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C24 | C25 | sing | 1.54Å | 1.51Å | |
| C25 | N26 | sing | 1.47Å | 1.53Å | |
| N26 | C27 | sing | 1.35Å | 1.40Å | |
| C27 | O28 | doub | 1.22Å | 1.22Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.08Å | 1.08Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.08Å | 1.08Å | |
| C8 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| N13 | H36 | sing | 0.97Å | 1.00Å | |
| C14 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C1 | C9 | 102.7° | 105.2° |
| C1 | C12 | C11 | 105.3° | 102.5° |
| C1 | C12 | N13 | 114.6° | 111.0° |
| C12 | C1 | H29 | 111.1° | 110.3° |
| C12 | C1 | H30 | 111.1° | 110.3° |
| C1 | C12 | H35 | 107.8° | 110.6° |
| C1 | C9 | C8 | 128.8° | 130.3° |
| C1 | C9 | C10 | 110.0° | 109.8° |
| C9 | C1 | H29 | 111.1° | 110.2° |
| C9 | C1 | H30 | 111.1° | 110.5° |
| N2 | C3 | C4 | 177.6° | 180.0° |
| C3 | C4 | C10 | 121.4° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C10 | C4 | C5 | 119.4° | 120.0° |
| C4 | C10 | C9 | 121.1° | 119.8° |
| C4 | C10 | C11 | 128.7° | 130.4° |
| C4 | C5 | C7 | 118.7° | 119.7° |
| C4 | C5 | H31 | 120.7° | 120.2° |
| C5 | C7 | CL6 | 119.0° | 119.9° |
| C5 | C7 | C8 | 123.0° | 120.1° |
| C7 | C5 | H31 | 120.7° | 120.1° |
| CL6 | C7 | C8 | 118.0° | 120.0° |
| C7 | C8 | C9 | 116.6° | 120.5° |
| C7 | C8 | H32 | 121.7° | 119.7° |
| C8 | C9 | C10 | 121.2° | 119.9° |
| C9 | C8 | H32 | 121.7° | 119.8° |
| C9 | C10 | C11 | 110.2° | 109.8° |
| C10 | C11 | C12 | 102.0° | 105.1° |
| C10 | C11 | H33 | 111.3° | 110.3° |
| C10 | C11 | H34 | 111.3° | 110.3° |
| C11 | C12 | N13 | 113.0° | 110.8° |
| C12 | C11 | H33 | 111.3° | 110.4° |
| C12 | C11 | H34 | 111.3° | 110.3° |
| C11 | C12 | H35 | 107.5° | 110.8° |
| C12 | N13 | C16 | 121.5° | 120.0° |
| N13 | C12 | H35 | 108.3° | 110.9° |
| C12 | N13 | H36 | 106.4° | 120.1° |
| N13 | C16 | N15 | 118.7° | 119.0° |
| N13 | C16 | N17 | 118.6° | 119.1° |
| C16 | N13 | H36 | 106.4° | 119.9° |
| C19 | C14 | N15 | 123.2° | 119.0° |
| C14 | C19 | C18 | 116.1° | 118.3° |
| C14 | C19 | C27 | 123.0° | 120.9° |
| C19 | C14 | H37 | 118.4° | 120.5° |
| C14 | N15 | C16 | 117.1° | 120.9° |
| N15 | C14 | H37 | 118.4° | 120.5° |
| N15 | C16 | N17 | 122.7° | 121.9° |
| C16 | N17 | C18 | 117.2° | 120.9° |
| N17 | C18 | C19 | 123.4° | 119.0° |
| N17 | C18 | H38 | 118.3° | 120.5° |
| C18 | C19 | C27 | 120.9° | 120.9° |
| C19 | C18 | H38 | 118.3° | 120.5° |
| C19 | C27 | N26 | 121.5° | 120.0° |
| C19 | C27 | O28 | 121.4° | 120.0° |
| C23 | C20 | O21 | 89.5° | 85.2° |
| C20 | C23 | C22 | 87.0° | 86.7° |
| C20 | C23 | N26 | 118.8° | 121.2° |
| C20 | C23 | C24 | 116.5° | 121.2° |
| C23 | C20 | H40 | 114.2° | 113.9° |
| C23 | C20 | H39 | 114.2° | 113.9° |
| C20 | O21 | C22 | 94.3° | 93.6° |
| O21 | C20 | H40 | 114.2° | 113.9° |
| O21 | C20 | H39 | 114.2° | 113.9° |
| O21 | C22 | C23 | 87.7° | 85.2° |
| O21 | C22 | H42 | 114.6° | 113.9° |
| O21 | C22 | H41 | 114.6° | 114.1° |
| C22 | C23 | N26 | 122.1° | 121.2° |
| C22 | C23 | C24 | 126.8° | 121.2° |
| C23 | C22 | H42 | 114.6° | 113.9° |
| C23 | C22 | H41 | 114.6° | 113.9° |
| N26 | C23 | C24 | 88.9° | 89.1° |
| C23 | N26 | C25 | 93.4° | 87.6° |
| C23 | N26 | C27 | 131.0° | 136.3° |
| C23 | C24 | C25 | 89.6° | 83.0° |
| C23 | C24 | H43 | 114.2° | 114.3° |
| C23 | C24 | H44 | 114.2° | 114.3° |
| C24 | C25 | N26 | 88.1° | 88.3° |
| C25 | C24 | H43 | 114.2° | 114.3° |
| C25 | C24 | H44 | 114.2° | 114.3° |
| C24 | C25 | H45 | 114.5° | 113.4° |
| C24 | C25 | H46 | 114.5° | 113.4° |
| C25 | N26 | C27 | 135.1° | 136.2° |
| N26 | C25 | H45 | 114.5° | 113.5° |
| N26 | C25 | H46 | 114.5° | 113.4° |
| N26 | C27 | O28 | 117.1° | 120.0° |
| H33 | C11 | H34 | 109.5° | 110.3° |
| H40 | C20 | H39 | 109.5° | 113.2° |
| H42 | C22 | H41 | 109.4° | 113.1° |
| H43 | C24 | H44 | 109.5° | 113.3° |
| H45 | C25 | H46 | 109.4° | 112.7° |
| H29 | C1 | H30 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C1 | C9 | H29 | 118.9° | 118.8° |
| C12 | C1 | C9 | H30 | 118.9° | 119.0° |
| C12 | C1 | C9 | C8 | 160.7° | 163.4° |
| C12 | C1 | C9 | C10 | 19.6° | 17.2° |
| C1 | C12 | C11 | C10 | 29.5° | 26.1° |
| C1 | C12 | C11 | N13 | 125.9° | 118.5° |
| C1 | C12 | C11 | H35 | 114.8° | 118.0° |
| C1 | C12 | N13 | H35 | 120.4° | 123.3° |
| C1 | C12 | N13 | C16 | 161.9° | 91.9° |
| C1 | C12 | C11 | H33 | 148.3° | 145.0° |
| C1 | C12 | C11 | H34 | 89.3° | 92.8° |
| C12 | C1 | H29 | H30 | 123.1° | 122.0° |
| C1 | C12 | N13 | H36 | 76.4° | 88.1° |
| C1 | C9 | C10 | C4 | 179.1° | 179.9° |
| C1 | C9 | C8 | C7 | 179.5° | 180.0° |
| C1 | C9 | C8 | C10 | 179.6° | 179.4° |
| C1 | C9 | C10 | C11 | 0.9° | 0.1° |
| C9 | C1 | C12 | C11 | 30.1° | 26.1° |
| C9 | C1 | C12 | N13 | 155.0° | 144.5° |
| C9 | C1 | H29 | H30 | 123.1° | 122.3° |
| C1 | C9 | C8 | H32 | 0.5° | 0.2° |
| C9 | C1 | C12 | H35 | 84.4° | 92.0° |
| N2 | C3 | C4 | C10 | 25.6° | 163.0° |
| N2 | C3 | C4 | C5 | 156.1° | 16.9° |
| C3 | C4 | C10 | C5 | 178.3° | 179.9° |
| C3 | C4 | C5 | C7 | 177.4° | 179.9° |
| C3 | C4 | C10 | C9 | 177.3° | 179.7° |
| C3 | C4 | C10 | C11 | 2.7° | 0.1° |
| C3 | C4 | C5 | H31 | 2.6° | 0.0° |
| C10 | C4 | C5 | C7 | 1.0° | 0.0° |
| C4 | C10 | C9 | C8 | 0.6° | 0.5° |
| C4 | C10 | C9 | C11 | 180.0° | 179.8° |
| C4 | C10 | C11 | C12 | 162.2° | 162.9° |
| C4 | C10 | C11 | H33 | 43.4° | 43.9° |
| C4 | C10 | C11 | H34 | 79.0° | 78.2° |
| C10 | C4 | C5 | H31 | 179.0° | 180.0° |
| C4 | C5 | C7 | H31 | 180.0° | 180.0° |
| C4 | C5 | C7 | CL6 | 179.2° | 180.0° |
| C4 | C5 | C7 | C8 | 0.5° | 0.0° |
| C5 | C4 | C10 | C9 | 1.0° | 0.3° |
| C5 | C4 | C10 | C11 | 179.0° | 180.0° |
| C5 | C7 | CL6 | C8 | 179.8° | 180.0° |
| C5 | C7 | C8 | C9 | 0.1° | 0.3° |
| C5 | C7 | C8 | H32 | 179.9° | 179.9° |
| CL6 | C7 | C8 | C9 | 179.6° | 179.7° |
| CL6 | C7 | C5 | H31 | 0.8° | 0.0° |
| CL6 | C7 | C8 | H32 | 0.4° | 0.1° |
| C7 | C8 | C9 | H32 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.5° |
| C8 | C7 | C5 | H31 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 179.4° | 179.7° |
| C8 | C9 | C1 | H29 | 41.8° | 77.8° |
| C8 | C9 | C1 | H30 | 80.4° | 44.4° |
| C9 | C10 | C11 | C12 | 17.8° | 16.9° |
| C9 | C10 | C11 | H33 | 136.6° | 135.9° |
| C9 | C10 | C11 | H34 | 101.0° | 102.0° |
| C10 | C9 | C1 | H29 | 138.5° | 101.7° |
| C10 | C9 | C1 | H30 | 99.3° | 136.1° |
| C10 | C9 | C8 | H32 | 179.9° | 179.7° |
| C10 | C11 | C12 | H33 | 118.8° | 118.9° |
| C10 | C11 | C12 | H34 | 118.8° | 118.9° |
| C10 | C11 | C12 | N13 | 155.4° | 144.5° |
| C10 | C11 | H33 | H34 | 123.5° | 122.1° |
| C10 | C11 | C12 | H35 | 85.3° | 91.9° |
| C11 | C12 | N13 | H35 | 118.9° | 123.5° |
| C11 | C12 | N13 | C16 | 77.4° | 154.9° |
| C12 | C11 | H33 | H34 | 123.5° | 122.2° |
| C11 | C12 | C1 | H29 | 149.0° | 92.6° |
| C11 | C12 | C1 | H30 | 88.8° | 145.3° |
| C11 | C12 | N13 | H36 | 44.3° | 25.0° |
| C12 | N13 | C16 | H36 | 121.7° | 179.9° |
| C12 | N13 | C16 | N15 | 178.9° | 0.2° |
| C12 | N13 | C16 | N17 | 0.3° | 180.0° |
| N13 | C12 | C11 | H33 | 85.9° | 96.5° |
| N13 | C12 | C11 | H34 | 36.6° | 25.6° |
| N13 | C12 | C1 | H29 | 86.1° | 25.7° |
| N13 | C12 | C1 | H30 | 36.1° | 96.4° |
| N13 | C16 | N15 | C14 | 175.1° | 179.8° |
| N13 | C16 | N15 | N17 | 179.2° | 179.9° |
| N13 | C16 | N17 | C18 | 176.5° | 180.0° |
| C16 | N13 | C12 | H35 | 41.5° | 31.4° |
| C19 | C14 | N15 | H37 | 180.0° | 179.3° |
| C19 | C14 | N15 | C16 | 1.5° | 0.5° |
| C14 | C19 | C18 | N17 | 3.8° | 0.5° |
| C14 | C19 | C18 | C27 | 179.2° | 180.0° |
| C14 | C19 | C27 | N26 | 29.5° | 6.5° |
| C14 | C19 | C27 | O28 | 150.6° | 173.5° |
| C14 | C19 | C18 | H38 | 176.2° | 180.0° |
| C14 | N15 | C16 | N17 | 4.1° | 0.1° |
| N15 | C14 | C19 | C18 | 2.2° | 0.7° |
| N15 | C14 | C19 | C27 | 176.9° | 179.3° |
| N15 | C16 | N17 | C18 | 2.7° | 0.2° |
| N15 | C16 | N13 | H36 | 57.3° | 179.8° |
| C16 | N15 | C14 | H37 | 178.5° | 179.8° |
| C16 | N17 | C18 | C19 | 1.4° | 0.0° |
| C16 | N17 | C18 | H38 | 178.6° | 179.6° |
| N17 | C16 | N13 | H36 | 122.0° | 0.1° |
| N17 | C18 | C19 | H38 | 180.0° | 179.5° |
| N17 | C18 | C19 | C27 | 175.4° | 179.5° |
| C18 | C19 | C27 | N26 | 149.7° | 173.6° |
| C18 | C19 | C27 | O28 | 30.2° | 6.5° |
| C18 | C19 | C14 | H37 | 177.8° | 180.0° |
| C19 | C27 | N26 | C23 | 172.9° | 174.5° |
| C19 | C27 | N26 | C25 | 4.1° | 5.5° |
| C19 | C27 | N26 | O28 | 179.9° | 180.0° |
| C27 | C19 | C18 | H38 | 4.6° | 0.0° |
| C27 | C19 | C14 | H37 | 3.0° | 0.0° |
| C23 | C20 | O21 | H40 | 116.5° | 114.0° |
| C23 | C20 | O21 | H39 | 116.5° | 114.0° |
| C23 | C20 | O21 | C22 | 9.6° | 23.5° |
| C20 | C23 | C22 | N26 | 122.5° | 124.9° |
| C20 | C23 | C22 | C24 | 121.2° | 124.9° |
| C20 | C23 | N26 | C24 | 119.9° | 126.6° |
| C20 | C23 | C24 | C25 | 120.9° | 101.2° |
| C20 | C23 | N26 | C25 | 118.9° | 100.2° |
| C20 | C23 | N26 | C27 | 53.2° | 79.9° |
| C23 | C20 | H40 | H39 | 129.5° | 132.2° |
| C20 | C23 | C22 | H42 | 125.0° | 91.9° |
| C20 | C23 | C22 | H41 | 107.3° | 136.3° |
| C20 | C23 | C24 | H43 | 122.6° | 145.2° |
| C20 | C23 | C24 | H44 | 4.4° | 12.4° |
| O21 | C20 | C23 | N26 | 116.5° | 102.8° |
| O21 | C20 | C23 | C24 | 139.0° | 146.9° |
| O21 | C20 | H40 | H39 | 129.5° | 132.3° |
| C20 | O21 | C22 | H42 | 125.4° | 90.5° |
| C20 | O21 | C22 | H41 | 106.8° | 137.6° |
| O21 | C22 | C23 | H42 | 116.1° | 114.0° |
| O21 | C22 | C23 | H41 | 116.1° | 114.2° |
| O21 | C22 | C23 | N26 | 113.6° | 102.9° |
| O21 | C22 | C23 | C24 | 130.1° | 146.9° |
| C22 | O21 | C20 | H40 | 126.1° | 137.5° |
| C22 | O21 | C20 | H39 | 106.9° | 90.5° |
| O21 | C22 | H42 | H41 | 130.4° | 132.3° |
| C22 | C23 | N26 | C24 | 134.1° | 126.6° |
| C22 | C23 | C24 | C25 | 131.6° | 152.1° |
| C22 | C23 | N26 | C25 | 135.2° | 153.0° |
| C22 | C23 | N26 | C27 | 52.8° | 27.0° |
| C22 | C23 | C20 | H40 | 125.3° | 136.1° |
| C22 | C23 | C20 | H39 | 107.6° | 92.0° |
| C23 | C22 | H42 | H41 | 130.4° | 132.2° |
| C22 | C23 | C24 | H43 | 15.2° | 38.5° |
| C22 | C23 | C24 | H44 | 111.9° | 94.4° |
| N26 | C23 | C24 | C25 | 1.0° | 25.4° |
| C23 | N26 | C25 | C27 | 171.5° | 180.0° |
| C23 | N26 | C27 | O28 | 7.1° | 5.4° |
| N26 | C23 | C20 | H40 | 0.1° | 11.2° |
| N26 | C23 | C20 | H39 | 127.0° | 143.1° |
| N26 | C23 | C22 | H42 | 2.5° | 143.1° |
| N26 | C23 | C22 | H41 | 130.2° | 11.4° |
| N26 | C23 | C24 | H43 | 115.4° | 88.1° |
| N26 | C23 | C24 | H44 | 117.5° | 139.0° |
| C23 | N26 | C25 | H45 | 117.2° | 141.1° |
| C23 | N26 | C25 | H46 | 115.1° | 88.6° |
| C23 | C24 | C25 | H43 | 116.5° | 113.5° |
| C23 | C24 | C25 | H44 | 116.5° | 113.5° |
| C24 | C23 | N26 | C27 | 173.1° | 153.5° |
| C24 | C23 | C20 | H40 | 104.6° | 99.0° |
| C24 | C23 | C20 | H39 | 22.5° | 32.9° |
| C24 | C23 | C22 | H42 | 113.8° | 32.9° |
| C24 | C23 | C22 | H41 | 14.0° | 98.9° |
| C23 | C24 | H43 | H44 | 129.4° | 133.3° |
| C23 | C24 | C25 | H45 | 117.2° | 140.1° |
| C23 | C24 | C25 | H46 | 115.2° | 89.6° |
| C24 | C25 | N26 | H45 | 116.2° | 114.8° |
| C24 | C25 | N26 | H46 | 116.2° | 114.8° |
| C24 | C25 | N26 | C27 | 172.6° | 153.7° |
| C25 | C24 | H43 | H44 | 129.4° | 133.4° |
| C24 | C25 | H45 | H46 | 130.1° | 130.6° |
| C25 | N26 | C27 | O28 | 175.8° | 174.5° |
| N26 | C25 | C24 | H43 | 115.5° | 88.3° |
| N26 | C25 | C24 | H44 | 117.5° | 138.8° |
| N26 | C25 | H45 | H46 | 130.2° | 130.7° |
| C27 | N26 | C25 | H45 | 71.2° | 38.9° |
| C27 | N26 | C25 | H46 | 56.4° | 91.5° |
| H33 | C11 | C12 | H35 | 33.5° | 27.0° |
| H34 | C11 | C12 | H35 | 156.0° | 149.2° |
| H43 | C24 | C25 | H45 | 0.7° | 26.6° |
| H43 | C24 | C25 | H46 | 128.3° | 156.9° |
| H44 | C24 | C25 | H45 | 126.3° | 106.3° |
| H44 | C24 | C25 | H46 | 1.3° | 23.9° |
| H29 | C1 | C12 | H35 | 34.5° | 149.2° |
| H30 | C1 | C12 | H35 | 156.7° | 27.1° |
| H35 | C12 | N13 | H36 | 163.2° | 148.5° |
