YOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | CL2 | sing | 1.74Å | 1.78Å | |
| C1 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.54Å | 1.55Å | |
| C5 | N6 | sing | 1.46Å | 1.47Å | |
| C5 | C22 | sing | 1.54Å | 1.55Å | |
| N6 | C7 | sing | 1.38Å | 1.36Å | |
| C7 | N8 | doub | 1.33Å | 1.45Å | Aromatic |
| C7 | N12 | sing | 1.33Å | 1.38Å | Aromatic |
| N8 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.51Å | |
| C11 | N12 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | N14 | sing | 1.35Å | 1.41Å | |
| C13 | O21 | doub | 1.22Å | 1.21Å | |
| N14 | C15 | sing | 1.48Å | 1.60Å | |
| N14 | C17 | sing | 1.46Å | 1.48Å | |
| C15 | C16 | sing | 1.54Å | 1.58Å | |
| C16 | C17 | sing | 1.53Å | 1.58Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | C20 | sing | 1.53Å | 1.58Å | |
| C18 | O19 | sing | 1.44Å | 1.44Å | |
| O19 | C20 | sing | 1.45Å | 1.47Å | |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | CL26 | sing | 1.74Å | 1.74Å | |
| C25 | C27 | doub | 1.38Å | 1.34Å | Aromatic |
| C11 | H33 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.09Å | 1.10Å | |
| C5 | H30 | sing | 1.09Å | 1.10Å | |
| N6 | H31 | sing | 0.97Å | 1.00Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C1 | C3 | 119.5° | 119.9° |
| CL2 | C1 | C27 | 121.3° | 119.9° |
| C3 | C1 | C27 | 119.1° | 120.2° |
| C1 | C3 | C4 | 126.7° | 130.3° |
| C1 | C3 | C23 | 120.6° | 119.9° |
| C1 | C27 | C25 | 118.6° | 119.9° |
| C1 | C27 | H45 | 120.7° | 120.1° |
| C4 | C3 | C23 | 112.6° | 109.8° |
| C3 | C4 | C5 | 99.2° | 105.1° |
| C3 | C4 | H28 | 112.0° | 110.3° |
| C3 | C4 | H29 | 112.0° | 110.3° |
| C3 | C23 | C22 | 111.8° | 109.8° |
| C3 | C23 | C24 | 123.0° | 119.9° |
| C4 | C5 | N6 | 112.0° | 110.8° |
| C4 | C5 | C22 | 107.7° | 102.4° |
| C5 | C4 | H28 | 112.0° | 110.3° |
| C5 | C4 | H29 | 112.0° | 110.3° |
| C4 | C5 | H30 | 107.6° | 110.8° |
| N6 | C5 | C22 | 113.2° | 110.9° |
| C5 | N6 | C7 | 120.9° | 120.0° |
| N6 | C5 | H30 | 108.5° | 110.7° |
| C5 | N6 | H31 | 106.5° | 120.0° |
| C5 | C22 | C23 | 99.9° | 105.2° |
| C5 | C22 | H42 | 111.8° | 110.3° |
| C5 | C22 | H43 | 111.8° | 110.4° |
| C22 | C5 | H30 | 107.5° | 111.0° |
| N6 | C7 | N8 | 115.8° | 119.1° |
| N6 | C7 | N12 | 118.8° | 119.0° |
| C7 | N6 | H31 | 106.6° | 120.0° |
| N8 | C7 | N12 | 125.4° | 121.9° |
| C7 | N8 | C9 | 112.4° | 120.9° |
| C7 | N12 | C11 | 116.3° | 120.9° |
| N8 | C9 | C10 | 125.1° | 119.0° |
| N8 | C9 | H32 | 117.5° | 120.4° |
| C9 | C10 | C11 | 119.3° | 118.3° |
| C9 | C10 | C13 | 120.9° | 120.9° |
| C10 | C9 | H32 | 117.4° | 120.6° |
| C11 | C10 | C13 | 119.8° | 120.8° |
| C10 | C11 | N12 | 121.4° | 119.0° |
| C10 | C11 | H33 | 119.3° | 120.6° |
| C10 | C13 | N14 | 115.6° | 120.0° |
| C10 | C13 | O21 | 121.4° | 120.0° |
| N12 | C11 | H33 | 119.3° | 120.5° |
| N14 | C13 | O21 | 122.8° | 120.0° |
| C13 | N14 | C15 | 133.4° | 134.7° |
| C13 | N14 | C17 | 125.8° | 134.7° |
| C15 | N14 | C17 | 88.1° | 90.5° |
| N14 | C15 | C16 | 84.9° | 86.5° |
| N14 | C15 | H35 | 115.2° | 113.7° |
| N14 | C15 | H34 | 115.2° | 113.8° |
| N14 | C17 | C16 | 89.2° | 87.5° |
| N14 | C17 | C18 | 119.0° | 121.6° |
| N14 | C17 | C20 | 119.1° | 121.7° |
| C15 | C16 | C17 | 85.6° | 85.8° |
| C16 | C15 | H35 | 115.2° | 113.7° |
| C16 | C15 | H34 | 115.2° | 113.7° |
| C15 | C16 | H37 | 115.1° | 113.8° |
| C15 | C16 | H36 | 115.0° | 113.7° |
| C16 | C17 | C18 | 127.0° | 121.5° |
| C16 | C17 | C20 | 120.2° | 121.5° |
| C17 | C16 | H37 | 115.1° | 113.8° |
| C17 | C16 | H36 | 115.1° | 113.8° |
| C18 | C17 | C20 | 86.1° | 87.0° |
| C17 | C18 | O19 | 89.7° | 85.1° |
| C17 | C18 | H38 | 114.2° | 113.9° |
| C17 | C18 | H39 | 114.2° | 113.9° |
| C17 | C20 | O19 | 88.1° | 85.1° |
| C17 | C20 | H41 | 114.5° | 113.9° |
| C17 | C20 | H40 | 114.5° | 113.9° |
| C18 | O19 | C20 | 94.9° | 93.6° |
| O19 | C18 | H38 | 114.2° | 113.9° |
| O19 | C18 | H39 | 114.2° | 113.9° |
| O19 | C20 | H41 | 114.5° | 113.9° |
| O19 | C20 | H40 | 114.5° | 114.0° |
| C22 | C23 | C24 | 125.1° | 130.4° |
| C23 | C22 | H42 | 111.8° | 110.3° |
| C23 | C22 | H43 | 111.8° | 110.4° |
| C23 | C24 | C25 | 113.2° | 120.2° |
| C23 | C24 | H44 | 123.4° | 119.9° |
| C24 | C25 | CL26 | 115.1° | 120.0° |
| C24 | C25 | C27 | 125.4° | 119.9° |
| C25 | C24 | H44 | 123.4° | 119.9° |
| CL26 | C25 | C27 | 119.4° | 120.1° |
| C25 | C27 | H45 | 120.7° | 120.0° |
| H35 | C15 | H34 | 109.4° | 112.9° |
| H37 | C16 | H36 | 109.5° | 113.1° |
| H38 | C18 | H39 | 109.4° | 113.2° |
| H41 | C20 | H40 | 109.5° | 113.1° |
| H42 | C22 | H43 | 109.5° | 110.2° |
| H28 | C4 | H29 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C1 | C3 | C27 | 177.2° | 179.9° |
| CL2 | C1 | C3 | C4 | 7.6° | 0.0° |
| CL2 | C1 | C3 | C23 | 176.7° | 180.0° |
| CL2 | C1 | C27 | C25 | 177.2° | 180.0° |
| CL2 | C1 | C27 | H45 | 2.8° | 0.1° |
| C1 | C3 | C4 | C23 | 176.0° | 180.0° |
| C1 | C3 | C4 | C5 | 159.8° | 162.8° |
| C1 | C3 | C23 | C22 | 178.1° | 180.0° |
| C1 | C3 | C23 | C24 | 1.0° | 0.0° |
| C3 | C1 | C27 | C25 | 0.1° | 0.1° |
| C3 | C1 | C27 | H45 | 179.9° | 179.9° |
| C1 | C3 | C4 | H28 | 41.5° | 43.9° |
| C1 | C3 | C4 | H29 | 81.9° | 78.3° |
| C27 | C1 | C3 | C4 | 175.3° | 180.0° |
| C27 | C1 | C3 | C23 | 0.5° | 0.0° |
| C1 | C27 | C25 | C24 | 0.1° | 0.1° |
| C1 | C27 | C25 | CL26 | 176.9° | 180.0° |
| C1 | C27 | C25 | H45 | 180.0° | 179.9° |
| C3 | C4 | C5 | H28 | 118.3° | 118.9° |
| C3 | C4 | C5 | H29 | 118.3° | 118.9° |
| C3 | C4 | C5 | N6 | 152.8° | 144.6° |
| C3 | C4 | C5 | C22 | 27.7° | 26.3° |
| C4 | C3 | C23 | C22 | 1.8° | 0.0° |
| C4 | C3 | C23 | C24 | 175.3° | 180.0° |
| C3 | C4 | H28 | H29 | 124.8° | 122.1° |
| C3 | C4 | C5 | H30 | 88.0° | 92.1° |
| C23 | C3 | C4 | C5 | 16.2° | 17.2° |
| C3 | C23 | C22 | C5 | 18.9° | 17.2° |
| C3 | C23 | C22 | C24 | 177.1° | 179.9° |
| C3 | C23 | C24 | C25 | 0.9° | 0.1° |
| C3 | C23 | C22 | H42 | 137.3° | 101.7° |
| C3 | C23 | C22 | H43 | 99.5° | 136.2° |
| C3 | C23 | C24 | H44 | 179.2° | 180.0° |
| C23 | C3 | C4 | H28 | 134.5° | 136.1° |
| C23 | C3 | C4 | H29 | 102.1° | 101.7° |
| C4 | C5 | N6 | C22 | 122.1° | 113.0° |
| C4 | C5 | N6 | H30 | 118.7° | 123.4° |
| C4 | C5 | C22 | H30 | 115.7° | 118.3° |
| C4 | C5 | N6 | C7 | 77.3° | 155.0° |
| C4 | C5 | C22 | C23 | 28.9° | 26.3° |
| C4 | C5 | C22 | H42 | 147.3° | 92.6° |
| C4 | C5 | C22 | H43 | 89.5° | 145.4° |
| C5 | C4 | H28 | H29 | 124.8° | 122.1° |
| C4 | C5 | N6 | H31 | 44.3° | 24.9° |
| N6 | C5 | C22 | H30 | 119.8° | 123.5° |
| C5 | N6 | C7 | H31 | 121.6° | 179.9° |
| C5 | N6 | C7 | N8 | 177.9° | 180.0° |
| C5 | N6 | C7 | N12 | 3.7° | 0.8° |
| N6 | C5 | C22 | C23 | 153.3° | 144.6° |
| N6 | C5 | C22 | H42 | 88.3° | 25.6° |
| N6 | C5 | C22 | H43 | 34.9° | 96.4° |
| N6 | C5 | C4 | H28 | 88.9° | 96.5° |
| N6 | C5 | C4 | H29 | 34.5° | 25.7° |
| C22 | C5 | N6 | C7 | 160.7° | 92.0° |
| C5 | C22 | C23 | H42 | 118.4° | 118.9° |
| C5 | C22 | C23 | H43 | 118.4° | 119.0° |
| C5 | C22 | C23 | C24 | 158.1° | 162.9° |
| C5 | C22 | H42 | H43 | 124.5° | 122.1° |
| C22 | C5 | C4 | H28 | 146.0° | 145.2° |
| C22 | C5 | C4 | H29 | 90.6° | 92.6° |
| C22 | C5 | N6 | H31 | 77.7° | 88.0° |
| N6 | C7 | N8 | N12 | 178.3° | 179.1° |
| N6 | C7 | N8 | C9 | 177.1° | 179.9° |
| N6 | C7 | N12 | C11 | 179.4° | 179.7° |
| C7 | N6 | C5 | H30 | 41.4° | 31.6° |
| C7 | N8 | C9 | C10 | 3.5° | 0.6° |
| N8 | C7 | N12 | C11 | 2.3° | 0.6° |
| N8 | C7 | N6 | H31 | 56.3° | 0.0° |
| C7 | N8 | C9 | H32 | 176.5° | 179.4° |
| N12 | C7 | N8 | C9 | 4.6° | 1.0° |
| C7 | N12 | C11 | C10 | 1.3° | 0.0° |
| C7 | N12 | C11 | H33 | 178.7° | 180.0° |
| N12 | C7 | N6 | H31 | 125.3° | 179.1° |
| N8 | C9 | C10 | H32 | 180.0° | 179.9° |
| N8 | C9 | C10 | C11 | 0.4° | 0.1° |
| N8 | C9 | C10 | C13 | 178.5° | 179.7° |
| C9 | C10 | C11 | C13 | 178.2° | 179.7° |
| C9 | C10 | C11 | N12 | 2.3° | 0.3° |
| C9 | C10 | C13 | N14 | 27.5° | 173.2° |
| C9 | C10 | C13 | O21 | 157.8° | 6.9° |
| C9 | C10 | C11 | H33 | 177.7° | 179.8° |
| C10 | C11 | N12 | H33 | 180.0° | 180.0° |
| C11 | C10 | C13 | N14 | 150.6° | 6.6° |
| C11 | C10 | C13 | O21 | 24.1° | 173.4° |
| C11 | C10 | C9 | H32 | 179.6° | 180.0° |
| C13 | C10 | C11 | N12 | 175.8° | 180.0° |
| C10 | C13 | N14 | O21 | 174.6° | 179.9° |
| C10 | C13 | N14 | C15 | 34.9° | 5.5° |
| C10 | C13 | N14 | C17 | 163.7° | 174.5° |
| C13 | C10 | C11 | H33 | 4.1° | 0.0° |
| C13 | C10 | C9 | H32 | 1.5° | 0.3° |
| C13 | N14 | C15 | C17 | 140.8° | 180.0° |
| C13 | N14 | C15 | C16 | 167.1° | 156.3° |
| C13 | N14 | C17 | C16 | 171.7° | 156.1° |
| C13 | N14 | C17 | C18 | 55.5° | 30.1° |
| C13 | N14 | C17 | C20 | 47.1° | 77.9° |
| C13 | N14 | C15 | H35 | 51.6° | 41.9° |
| C13 | N14 | C15 | H34 | 77.4° | 89.3° |
| O21 | C13 | N14 | C15 | 139.7° | 174.5° |
| O21 | C13 | N14 | C17 | 10.9° | 5.5° |
| N14 | C15 | C16 | H35 | 115.5° | 114.4° |
| N14 | C15 | C16 | H34 | 115.5° | 114.5° |
| C15 | N14 | C17 | C16 | 26.2° | 23.9° |
| C15 | N14 | C17 | C18 | 159.0° | 149.9° |
| C15 | N14 | C17 | C20 | 98.4° | 102.1° |
| N14 | C15 | H35 | H34 | 131.8° | 131.7° |
| N14 | C15 | C16 | H37 | 140.3° | 136.9° |
| N14 | C15 | C16 | H36 | 91.1° | 91.5° |
| N14 | C17 | C16 | C18 | 126.5° | 126.1° |
| N14 | C17 | C16 | C20 | 123.6° | 126.1° |
| N14 | C17 | C18 | C20 | 121.2° | 125.9° |
| N14 | C17 | C18 | O19 | 113.5° | 147.8° |
| N14 | C17 | C20 | O19 | 113.6° | 147.8° |
| C17 | N14 | C15 | H35 | 89.2° | 138.1° |
| C17 | N14 | C15 | H34 | 141.8° | 90.7° |
| N14 | C17 | C16 | H37 | 142.4° | 137.1° |
| N14 | C17 | C16 | H36 | 88.9° | 91.2° |
| N14 | C17 | C18 | H38 | 130.0° | 98.2° |
| N14 | C17 | C18 | H39 | 3.0° | 33.8° |
| N14 | C17 | C20 | H41 | 2.6° | 33.8° |
| N14 | C17 | C20 | H40 | 130.2° | 98.1° |
| C15 | C16 | C17 | H37 | 115.7° | 114.2° |
| C15 | C16 | C17 | H36 | 115.6° | 114.1° |
| C15 | C16 | C17 | C18 | 153.3° | 149.0° |
| C15 | C16 | C17 | C20 | 96.9° | 103.2° |
| C16 | C15 | H35 | H34 | 131.8° | 131.5° |
| C15 | C16 | H37 | H36 | 131.4° | 131.9° |
| C16 | C17 | C18 | C20 | 125.4° | 125.7° |
| C16 | C17 | C18 | O19 | 133.1° | 103.7° |
| C16 | C17 | C20 | O19 | 138.7° | 103.7° |
| C17 | C16 | C15 | H35 | 90.9° | 137.1° |
| C17 | C16 | C15 | H34 | 140.1° | 91.8° |
| C17 | C16 | H37 | H36 | 131.4° | 131.9° |
| C16 | C17 | C18 | H38 | 16.6° | 10.3° |
| C16 | C17 | C18 | H39 | 110.3° | 142.3° |
| C16 | C17 | C20 | H41 | 105.1° | 142.3° |
| C16 | C17 | C20 | H40 | 22.5° | 10.4° |
| C17 | C18 | O19 | H38 | 116.5° | 114.1° |
| C17 | C18 | O19 | H39 | 116.5° | 114.1° |
| C18 | C17 | C20 | O19 | 7.6° | 21.9° |
| C18 | C17 | C16 | H37 | 91.1° | 96.8° |
| C18 | C17 | C16 | H36 | 37.6° | 34.8° |
| C17 | C18 | H38 | H39 | 129.4° | 132.3° |
| C18 | C17 | C20 | H41 | 123.7° | 92.1° |
| C18 | C17 | C20 | H40 | 108.6° | 136.1° |
| C17 | C20 | O19 | H41 | 116.2° | 114.0° |
| C17 | C20 | O19 | H40 | 116.2° | 114.1° |
| C20 | C17 | C16 | H37 | 18.8° | 11.0° |
| C20 | C17 | C16 | H36 | 147.5° | 142.6° |
| C20 | C17 | C18 | H38 | 108.8° | 136.0° |
| C20 | C17 | C18 | H39 | 124.2° | 92.1° |
| C17 | C20 | H41 | H40 | 130.1° | 132.2° |
| O19 | C18 | H38 | H39 | 129.4° | 132.2° |
| C18 | O19 | C20 | H41 | 124.4° | 90.7° |
| C18 | O19 | C20 | H40 | 108.0° | 137.4° |
| C20 | O19 | C18 | H38 | 108.2° | 137.4° |
| C20 | O19 | C18 | H39 | 124.8° | 90.8° |
| O19 | C20 | H41 | H40 | 130.2° | 132.3° |
| C22 | C23 | C24 | C25 | 177.6° | 180.0° |
| C23 | C22 | H42 | H43 | 124.5° | 122.1° |
| C22 | C23 | C24 | H44 | 2.4° | 0.1° |
| C23 | C22 | C5 | H30 | 86.8° | 92.0° |
| C23 | C24 | C25 | H44 | 180.0° | 179.9° |
| C23 | C24 | C25 | CL26 | 176.6° | 179.9° |
| C23 | C24 | C25 | C27 | 0.3° | 0.1° |
| C24 | C23 | C22 | H42 | 39.7° | 78.2° |
| C24 | C23 | C22 | H43 | 83.5° | 43.8° |
| C24 | C25 | CL26 | C27 | 177.1° | 179.9° |
| C24 | C25 | C27 | H45 | 179.9° | 180.0° |
| CL26 | C25 | C24 | H44 | 3.4° | 0.0° |
| CL26 | C25 | C27 | H45 | 3.1° | 0.1° |
| C27 | C25 | C24 | H44 | 179.7° | 180.0° |
| H35 | C15 | C16 | H37 | 24.8° | 108.7° |
| H35 | C15 | C16 | H36 | 153.4° | 22.9° |
| H34 | C15 | C16 | H37 | 104.2° | 22.4° |
| H34 | C15 | C16 | H36 | 24.5° | 154.0° |
| H42 | C22 | C5 | H30 | 31.6° | 149.1° |
| H43 | C22 | C5 | H30 | 154.8° | 27.1° |
| H28 | C4 | C5 | H30 | 30.3° | 26.8° |
| H29 | C4 | C5 | H30 | 153.7° | 149.0° |
| H30 | C5 | N6 | H31 | 163.0° | 148.3° |
