YBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | doub | 1.22Å | 1.21Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | C15 | sing | 1.48Å | 1.48Å | |
| C17 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | N12 | sing | 1.35Å | 1.36Å | |
| N21 | C22 | sing | 1.33Å | 1.33Å | Aromatic |
| C22 | C23 | sing | 1.48Å | 1.51Å | |
| C23 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| N26 | C27 | doub | 1.32Å | 1.32Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C11 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C2 | sing | 1.53Å | 1.58Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C14 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | C17 | 118.8° | 120.0° |
| O16 | C15 | N12 | 121.5° | 120.0° |
| C18 | C19 | C20 | 118.1° | 119.5° |
| C19 | C18 | C17 | 119.3° | 118.4° |
| C19 | C18 | H20 | 120.4° | 120.8° |
| C18 | C19 | H21 | 121.0° | 120.3° |
| C19 | C20 | N21 | 122.1° | 121.2° |
| C19 | C20 | H9 | 119.0° | 119.4° |
| C20 | C19 | H21 | 120.9° | 120.2° |
| C25 | C24 | C23 | 118.7° | 119.0° |
| C24 | C25 | N26 | 122.4° | 120.9° |
| C25 | C24 | H10 | 120.7° | 120.5° |
| C24 | C25 | H22 | 118.8° | 119.6° |
| C24 | C23 | C22 | 122.5° | 120.9° |
| C24 | C23 | C28 | 116.7° | 118.2° |
| C23 | C24 | H10 | 120.7° | 120.5° |
| C18 | C17 | C15 | 119.0° | 120.6° |
| C18 | C17 | C22 | 119.6° | 118.8° |
| C17 | C18 | H20 | 120.4° | 120.9° |
| C20 | N21 | C22 | 123.1° | 121.8° |
| N21 | C20 | H9 | 119.0° | 119.5° |
| C15 | C17 | C22 | 121.3° | 120.6° |
| C17 | C15 | N12 | 119.7° | 120.0° |
| C17 | C22 | N21 | 117.8° | 120.3° |
| C17 | C22 | C23 | 124.0° | 119.8° |
| C25 | N26 | C27 | 121.1° | 122.0° |
| N26 | C25 | H22 | 118.8° | 119.5° |
| C15 | N12 | C11 | 124.6° | 120.6° |
| C15 | N12 | C13 | 121.2° | 120.6° |
| N21 | C22 | C23 | 118.1° | 119.8° |
| C22 | C23 | C28 | 120.7° | 120.9° |
| C23 | C28 | C27 | 121.2° | 119.1° |
| C23 | C28 | H11 | 119.4° | 120.5° |
| N26 | C27 | C28 | 120.0° | 120.8° |
| N26 | C27 | H23 | 120.0° | 119.6° |
| C27 | C28 | H11 | 119.4° | 120.5° |
| C28 | C27 | H23 | 120.0° | 119.6° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.0° | 120.0° |
| C8 | C7 | H3 | 120.0° | 120.1° |
| C7 | C8 | H4 | 120.0° | 120.0° |
| C8 | C9 | C4 | 120.8° | 120.0° |
| C9 | C8 | H4 | 120.0° | 120.0° |
| C8 | C9 | H15 | 119.7° | 120.0° |
| C7 | C6 | C5 | 119.5° | 120.0° |
| C7 | C6 | H2 | 120.2° | 120.1° |
| C6 | C7 | H3 | 120.0° | 119.9° |
| C11 | N12 | C13 | 114.0° | 118.8° |
| N12 | C11 | C10 | 108.8° | 108.8° |
| N12 | C11 | H16 | 109.6° | 109.6° |
| N12 | C11 | H17 | 109.6° | 109.6° |
| N12 | C13 | C14 | 100.4° | 108.8° |
| N12 | C13 | H7 | 111.7° | 109.6° |
| N12 | C13 | H8 | 111.7° | 109.6° |
| C11 | C10 | C2 | 121.6° | 109.3° |
| C11 | C10 | H5 | 106.3° | 109.5° |
| C11 | C10 | H6 | 106.4° | 109.5° |
| C10 | C11 | H16 | 109.6° | 109.5° |
| C10 | C11 | H17 | 109.6° | 109.6° |
| C9 | C4 | C5 | 119.0° | 120.0° |
| C9 | C4 | C3 | 119.0° | 120.0° |
| C4 | C9 | H15 | 119.6° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C6 | C5 | H1 | 119.6° | 120.0° |
| C5 | C6 | H2 | 120.3° | 120.0° |
| C10 | C2 | C14 | 93.9° | 109.6° |
| C10 | C2 | C3 | 84.0° | 109.5° |
| C10 | C2 | O1 | 89.5° | 109.4° |
| C2 | C10 | H5 | 106.4° | 109.5° |
| C2 | C10 | H6 | 106.3° | 109.5° |
| C13 | C14 | C2 | 115.3° | 109.3° |
| C14 | C13 | H7 | 111.7° | 109.5° |
| C14 | C13 | H8 | 111.7° | 109.6° |
| C13 | C14 | H18 | 108.0° | 109.5° |
| C13 | C14 | H19 | 108.0° | 109.4° |
| C5 | C4 | C3 | 122.0° | 120.0° |
| C4 | C5 | H1 | 119.6° | 120.0° |
| C4 | C3 | C2 | 120.0° | 109.5° |
| C4 | C3 | H13 | 106.8° | 109.5° |
| C4 | C3 | H14 | 106.8° | 109.5° |
| C14 | C2 | C3 | 126.9° | 109.5° |
| C14 | C2 | O1 | 118.4° | 109.4° |
| C2 | C14 | H18 | 108.0° | 109.5° |
| C2 | C14 | H19 | 108.0° | 109.5° |
| C3 | C2 | O1 | 114.6° | 109.4° |
| C2 | C3 | H13 | 106.8° | 109.4° |
| C2 | C3 | H14 | 106.8° | 109.4° |
| C2 | O1 | H12 | 109.5° | 114.0° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.7° |
| H13 | C3 | H14 | 109.5° | 109.4° |
| H16 | C11 | H17 | 109.5° | 109.7° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | C17 | C18 | 83.9° | 126.7° |
| O16 | C15 | C17 | N12 | 177.7° | 180.0° |
| O16 | C15 | C17 | C22 | 96.5° | 53.0° |
| O16 | C15 | N12 | C11 | 3.1° | 5.5° |
| O16 | C15 | N12 | C13 | 177.3° | 174.5° |
| C18 | C19 | C20 | H21 | 180.0° | 180.0° |
| C19 | C18 | C17 | H20 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 1.0° | 0.3° |
| C19 | C18 | C17 | C15 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.4° | 0.3° |
| C18 | C19 | C20 | H9 | 179.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.9° | 0.0° |
| C19 | C20 | N21 | H9 | 180.0° | 179.7° |
| C19 | C20 | N21 | C22 | 0.5° | 0.3° |
| C20 | C19 | C18 | H20 | 179.1° | 180.0° |
| C25 | C24 | C23 | H10 | 180.0° | 179.7° |
| C24 | C25 | N26 | H22 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 179.1° | 180.0° |
| C25 | C24 | C23 | C28 | 1.5° | 0.0° |
| C24 | C25 | N26 | C27 | 2.5° | 0.0° |
| C24 | C23 | C22 | C17 | 25.2° | 136.4° |
| C23 | C24 | C25 | N26 | 0.4° | 0.0° |
| C24 | C23 | C22 | N21 | 154.4° | 43.6° |
| C24 | C23 | C22 | C28 | 177.6° | 180.0° |
| C24 | C23 | C28 | C27 | 1.4° | 0.0° |
| C24 | C23 | C28 | H11 | 178.6° | 180.0° |
| C23 | C24 | C25 | H22 | 179.6° | 180.0° |
| C18 | C17 | C15 | C22 | 179.6° | 179.7° |
| C18 | C17 | C15 | N12 | 98.4° | 53.4° |
| C18 | C17 | C22 | N21 | 0.2° | 0.3° |
| C18 | C17 | C22 | C23 | 179.4° | 179.8° |
| C17 | C18 | C19 | H21 | 179.1° | 180.0° |
| C20 | N21 | C22 | C17 | 0.1° | 0.0° |
| C20 | N21 | C22 | C23 | 179.5° | 179.9° |
| N21 | C20 | C19 | H21 | 179.0° | 179.7° |
| C15 | C17 | C22 | N21 | 179.5° | 180.0° |
| C15 | C17 | C22 | C23 | 1.0° | 0.0° |
| C17 | C15 | N12 | C11 | 179.3° | 174.6° |
| C17 | C15 | N12 | C13 | 5.1° | 5.5° |
| C15 | C17 | C18 | H20 | 0.0° | 0.0° |
| C22 | C17 | C15 | N12 | 81.2° | 126.9° |
| C17 | C22 | N21 | C23 | 179.6° | 180.0° |
| C17 | C22 | C23 | C28 | 157.2° | 43.7° |
| C22 | C17 | C18 | H20 | 179.6° | 179.7° |
| C25 | N26 | C27 | C28 | 2.6° | 0.0° |
| N26 | C25 | C24 | H10 | 179.6° | 179.7° |
| C25 | N26 | C27 | H23 | 177.4° | 180.0° |
| C15 | N12 | C11 | C13 | 174.6° | 179.9° |
| C15 | N12 | C11 | C10 | 123.0° | 126.4° |
| C15 | N12 | C13 | C14 | 110.3° | 126.4° |
| C15 | N12 | C13 | H7 | 131.2° | 113.8° |
| C15 | N12 | C13 | H8 | 8.2° | 6.6° |
| C15 | N12 | C11 | H16 | 3.1° | 113.8° |
| C15 | N12 | C11 | H17 | 117.1° | 6.6° |
| N21 | C22 | C23 | C28 | 23.2° | 136.3° |
| C22 | N21 | C20 | H9 | 179.5° | 180.0° |
| C22 | C23 | C28 | C27 | 179.1° | 180.0° |
| C22 | C23 | C24 | H10 | 0.9° | 0.3° |
| C22 | C23 | C28 | H11 | 0.9° | 0.1° |
| C23 | C28 | C27 | N26 | 0.6° | 0.0° |
| C23 | C28 | C27 | H11 | 180.0° | 179.9° |
| C28 | C23 | C24 | H10 | 178.5° | 179.7° |
| C23 | C28 | C27 | H23 | 179.4° | 180.0° |
| N26 | C27 | C28 | H23 | 180.0° | 180.0° |
| N26 | C27 | C28 | H11 | 179.4° | 180.0° |
| C27 | N26 | C25 | H22 | 177.5° | 180.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.8° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 1.0° | 0.4° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C8 | C7 | C6 | H2 | 179.4° | 180.0° |
| C7 | C8 | C9 | H15 | 179.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.2° |
| C8 | C9 | C4 | H15 | 180.0° | 179.6° |
| C8 | C9 | C4 | C5 | 1.9° | 0.4° |
| C8 | C9 | C4 | C3 | 179.7° | 179.8° |
| C9 | C8 | C7 | H3 | 179.7° | 179.8° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.5° | 0.0° |
| C7 | C6 | C5 | H1 | 178.6° | 180.0° |
| C6 | C7 | C8 | H4 | 179.7° | 180.0° |
| N12 | C11 | C10 | H16 | 119.9° | 119.8° |
| N12 | C11 | C10 | H17 | 119.9° | 119.8° |
| N12 | C11 | C10 | C2 | 46.3° | 54.6° |
| C11 | N12 | C13 | C14 | 64.4° | 53.6° |
| N12 | C11 | C10 | H5 | 75.4° | 174.6° |
| N12 | C11 | C10 | H6 | 167.9° | 65.3° |
| C11 | N12 | C13 | H7 | 54.1° | 66.1° |
| C11 | N12 | C13 | H8 | 177.0° | 173.4° |
| N12 | C11 | H16 | H17 | 120.3° | 120.4° |
| C13 | N12 | C11 | C10 | 51.6° | 53.6° |
| N12 | C13 | C14 | H7 | 118.5° | 119.8° |
| N12 | C13 | C14 | H8 | 118.5° | 119.8° |
| N12 | C13 | C14 | C2 | 79.3° | 54.6° |
| N12 | C13 | H7 | H8 | 124.2° | 120.4° |
| C13 | N12 | C11 | H16 | 171.5° | 66.1° |
| C13 | N12 | C11 | H17 | 68.3° | 173.4° |
| N12 | C13 | C14 | H18 | 159.9° | 174.6° |
| N12 | C13 | C14 | H19 | 41.5° | 65.3° |
| C11 | C10 | C2 | H5 | 121.7° | 120.0° |
| C11 | C10 | C2 | H6 | 121.7° | 119.9° |
| C11 | C10 | C2 | C14 | 49.8° | 61.3° |
| C11 | C10 | C2 | C3 | 176.5° | 178.6° |
| C11 | C10 | C2 | O1 | 68.6° | 58.7° |
| C11 | C10 | H5 | H6 | 114.5° | 120.1° |
| C10 | C11 | H16 | H17 | 120.3° | 120.3° |
| C9 | C4 | C5 | C6 | 2.1° | 0.2° |
| C9 | C4 | C5 | C3 | 177.8° | 179.8° |
| C9 | C4 | C3 | C2 | 121.1° | 89.8° |
| C9 | C4 | C5 | H1 | 177.9° | 179.8° |
| C4 | C9 | C8 | H4 | 179.0° | 179.8° |
| C9 | C4 | C3 | H13 | 117.4° | 30.2° |
| C9 | C4 | C3 | H14 | 0.4° | 150.2° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C6 | C7 | H3 | 179.4° | 180.0° |
| C10 | C2 | C14 | C13 | 67.1° | 61.3° |
| C10 | C2 | C3 | C4 | 74.4° | 175.0° |
| C10 | C2 | C14 | C3 | 85.4° | 120.1° |
| C10 | C2 | C14 | O1 | 91.5° | 120.0° |
| C10 | C2 | C3 | O1 | 86.6° | 119.9° |
| C2 | C10 | H5 | H6 | 114.5° | 120.1° |
| C10 | C2 | O1 | H12 | 180.0° | 180.0° |
| C10 | C2 | C3 | H13 | 164.2° | 64.9° |
| C10 | C2 | C3 | H14 | 47.1° | 55.0° |
| C2 | C10 | C11 | H16 | 166.2° | 65.2° |
| C2 | C10 | C11 | H17 | 73.6° | 174.4° |
| C10 | C2 | C14 | H18 | 172.1° | 178.7° |
| C10 | C2 | C14 | H19 | 53.8° | 58.6° |
| C13 | C14 | C2 | H18 | 120.9° | 120.0° |
| C13 | C14 | C2 | H19 | 120.9° | 119.9° |
| C13 | C14 | C2 | C3 | 152.5° | 178.6° |
| C13 | C14 | C2 | O1 | 24.5° | 58.7° |
| C14 | C13 | H7 | H8 | 124.2° | 120.3° |
| C13 | C14 | H18 | H19 | 117.4° | 120.0° |
| C5 | C4 | C3 | C2 | 61.2° | 90.0° |
| C4 | C5 | C6 | H2 | 178.5° | 180.0° |
| C5 | C4 | C3 | H13 | 60.3° | 150.0° |
| C5 | C4 | C3 | H14 | 177.4° | 30.0° |
| C5 | C4 | C9 | H15 | 178.1° | 180.0° |
| C4 | C3 | C2 | C14 | 16.0° | 54.9° |
| C4 | C3 | C2 | H13 | 121.5° | 120.1° |
| C4 | C3 | C2 | H14 | 121.5° | 120.0° |
| C4 | C3 | C2 | O1 | 161.0° | 65.1° |
| C3 | C4 | C5 | H1 | 0.2° | 0.0° |
| C4 | C3 | H13 | H14 | 115.3° | 120.0° |
| C3 | C4 | C9 | H15 | 0.3° | 0.2° |
| C14 | C2 | C3 | O1 | 177.0° | 119.9° |
| C14 | C2 | C10 | H5 | 71.9° | 178.7° |
| C14 | C2 | C10 | H6 | 171.5° | 58.6° |
| C2 | C14 | C13 | H7 | 39.2° | 65.2° |
| C2 | C14 | C13 | H8 | 162.2° | 174.4° |
| C14 | C2 | O1 | H12 | 85.9° | 60.0° |
| C14 | C2 | C3 | H13 | 105.5° | 175.0° |
| C14 | C2 | C3 | H14 | 137.5° | 65.1° |
| C2 | C14 | H18 | H19 | 117.3° | 120.1° |
| C3 | C2 | C10 | H5 | 54.9° | 58.6° |
| C3 | C2 | C10 | H6 | 61.8° | 61.4° |
| C3 | C2 | O1 | H12 | 96.8° | 60.0° |
| C2 | C3 | H13 | H14 | 115.2° | 119.9° |
| C3 | C2 | C14 | H18 | 86.7° | 58.6° |
| C3 | C2 | C14 | H19 | 31.6° | 61.5° |
| O1 | C2 | C10 | H5 | 169.7° | 61.3° |
| O1 | C2 | C10 | H6 | 53.0° | 178.6° |
| O1 | C2 | C3 | H13 | 77.5° | 55.0° |
| O1 | C2 | C3 | H14 | 39.5° | 174.9° |
| O1 | C2 | C14 | H18 | 96.4° | 61.3° |
| O1 | C2 | C14 | H19 | 145.3° | 178.6° |
| H1 | C5 | C6 | H2 | 1.4° | 0.0° |
| H2 | C6 | C7 | H3 | 0.6° | 0.1° |
| H3 | C7 | C8 | H4 | 0.3° | 0.0° |
| H4 | C8 | C9 | H15 | 1.0° | 0.1° |
| H5 | C10 | C11 | H16 | 44.5° | 54.8° |
| H5 | C10 | C11 | H17 | 164.7° | 65.6° |
| H6 | C10 | C11 | H16 | 72.2° | 174.9° |
| H6 | C10 | C11 | H17 | 48.0° | 54.5° |
| H7 | C13 | C14 | H18 | 81.7° | 54.8° |
| H7 | C13 | C14 | H19 | 160.0° | 174.9° |
| H8 | C13 | C14 | H18 | 41.3° | 65.6° |
| H8 | C13 | C14 | H19 | 77.0° | 54.5° |
| H9 | C20 | C19 | H21 | 1.1° | 0.0° |
| H10 | C24 | C25 | H22 | 0.4° | 0.3° |
| H11 | C28 | C27 | H23 | 0.6° | 0.1° |
| H20 | C18 | C19 | H21 | 0.9° | 0.0° |
