YK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR17 | C12 | sing | 1.89Å | 1.89Å | |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| N9 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C5 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.40Å | 1.41Å | |
| N10 | C4 | sing | 1.38Å | 1.40Å | |
| C11 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N18 | sing | 1.38Å | 1.38Å | |
| N18 | C19 | sing | 1.40Å | 1.41Å | |
| C24 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C23 | sing | 1.51Å | 1.50Å | |
| C25 | N26 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | N26 | sing | 1.47Å | 1.47Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| N26 | C27 | sing | 1.47Å | 1.48Å | |
| C20 | O30 | sing | 1.36Å | 1.38Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| O30 | C31 | sing | 1.43Å | 1.44Å | |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C31 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| N9 | H12 | sing | 0.97Å | 1.00Å | |
| N9 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR17 | C12 | C13 | 115.4° | 120.0° |
| BR17 | C12 | C11 | 124.0° | 120.0° |
| O8 | C7 | N9 | 117.3° | 120.0° |
| O8 | C7 | C5 | 119.6° | 120.0° |
| N9 | C7 | C5 | 122.8° | 120.0° |
| C7 | N9 | H12 | 120.0° | 120.0° |
| C7 | N9 | H13 | 120.0° | 120.0° |
| C7 | C5 | C4 | 122.2° | 120.9° |
| C7 | C5 | C6 | 121.5° | 120.9° |
| C13 | C12 | C11 | 120.6° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.0° |
| C12 | C13 | H14 | 119.4° | 120.0° |
| C12 | C11 | N10 | 117.2° | 120.1° |
| C12 | C11 | C16 | 117.7° | 119.8° |
| C13 | C14 | C15 | 119.7° | 120.2° |
| C14 | C13 | H14 | 119.4° | 120.0° |
| C13 | C14 | H15 | 120.1° | 119.9° |
| C11 | N10 | C4 | 129.4° | 120.0° |
| N10 | C11 | C16 | 125.0° | 120.1° |
| C11 | N10 | H2 | 115.3° | 120.0° |
| N10 | C4 | C5 | 120.4° | 120.6° |
| N10 | C4 | N3 | 122.4° | 120.6° |
| C4 | N10 | H2 | 115.3° | 120.0° |
| C11 | C16 | C15 | 120.9° | 120.0° |
| C11 | C16 | H4 | 119.6° | 120.0° |
| C4 | C5 | C6 | 116.3° | 118.2° |
| C5 | C4 | N3 | 117.2° | 118.8° |
| C5 | C6 | N1 | 121.7° | 119.1° |
| C5 | C6 | H1 | 119.1° | 120.5° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H3 | 120.0° | 120.0° |
| C15 | C14 | H15 | 120.1° | 119.9° |
| C4 | N3 | C2 | 124.6° | 120.7° |
| C6 | N1 | C2 | 120.9° | 121.1° |
| N1 | C6 | H1 | 119.2° | 120.4° |
| C16 | C15 | H3 | 120.0° | 120.0° |
| C15 | C16 | H4 | 119.6° | 120.0° |
| N3 | C2 | N1 | 119.3° | 122.1° |
| N3 | C2 | N18 | 124.7° | 118.9° |
| N1 | C2 | N18 | 115.9° | 119.0° |
| C2 | N18 | C19 | 130.4° | 120.0° |
| C2 | N18 | H16 | 114.8° | 120.1° |
| N18 | C19 | C24 | 125.0° | 120.1° |
| N18 | C19 | C20 | 116.2° | 120.2° |
| C19 | N18 | H16 | 114.8° | 120.0° |
| C19 | C24 | C23 | 121.3° | 120.3° |
| C24 | C19 | C20 | 118.7° | 119.7° |
| C19 | C24 | H6 | 119.3° | 119.8° |
| C24 | C23 | C25 | 117.2° | 118.3° |
| C24 | C23 | C22 | 120.5° | 119.9° |
| C23 | C24 | H6 | 119.3° | 119.9° |
| C23 | C25 | N26 | 114.3° | 110.5° |
| C25 | C23 | C22 | 122.2° | 121.9° |
| C23 | C25 | H17 | 108.2° | 109.3° |
| C23 | C25 | H18 | 108.2° | 109.3° |
| C25 | N26 | C29 | 112.2° | 111.0° |
| C25 | N26 | C27 | 115.7° | 110.3° |
| N26 | C25 | H17 | 108.3° | 109.3° |
| N26 | C25 | H18 | 108.3° | 109.3° |
| C19 | C20 | O30 | 117.3° | 120.1° |
| C19 | C20 | C21 | 118.9° | 119.7° |
| C29 | N26 | C27 | 113.2° | 111.0° |
| N26 | C29 | H22 | 109.5° | 109.4° |
| N26 | C29 | H23 | 109.5° | 109.5° |
| N26 | C29 | H24 | 109.5° | 109.5° |
| C23 | C22 | C21 | 119.3° | 120.0° |
| C23 | C22 | C28 | 121.8° | 121.6° |
| N26 | C27 | C28 | 112.0° | 108.4° |
| N26 | C27 | H7 | 108.8° | 109.6° |
| N26 | C27 | H8 | 108.8° | 109.9° |
| O30 | C20 | C21 | 123.8° | 120.2° |
| C20 | O30 | C31 | 122.2° | 117.0° |
| C20 | C21 | C22 | 121.2° | 120.4° |
| C20 | C21 | H5 | 119.4° | 119.8° |
| O30 | C31 | H9 | 109.5° | 109.4° |
| O30 | C31 | H10 | 109.5° | 109.5° |
| O30 | C31 | H11 | 109.5° | 109.4° |
| C21 | C22 | C28 | 118.9° | 118.4° |
| C22 | C21 | H5 | 119.4° | 119.8° |
| C22 | C28 | C27 | 112.8° | 109.9° |
| C22 | C28 | H20 | 108.6° | 109.5° |
| C22 | C28 | H21 | 108.6° | 109.3° |
| C28 | C27 | H7 | 108.8° | 109.7° |
| C28 | C27 | H8 | 108.9° | 109.6° |
| C27 | C28 | H20 | 108.6° | 109.4° |
| C27 | C28 | H21 | 108.6° | 109.4° |
| H7 | C27 | H8 | 109.4° | 109.6° |
| H9 | C31 | H10 | 109.5° | 109.5° |
| H9 | C31 | H11 | 109.4° | 109.5° |
| H10 | C31 | H11 | 109.4° | 109.5° |
| H12 | N9 | H13 | 120.0° | 120.0° |
| H17 | C25 | H18 | 109.5° | 109.2° |
| H20 | C28 | H21 | 109.5° | 109.3° |
| H22 | C29 | H23 | 109.4° | 109.5° |
| H22 | C29 | H24 | 109.5° | 109.5° |
| H23 | C29 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR17 | C12 | C13 | C11 | 179.1° | 180.0° |
| BR17 | C12 | C13 | C14 | 179.9° | 180.0° |
| BR17 | C12 | C11 | N10 | 2.9° | 0.0° |
| BR17 | C12 | C11 | C16 | 178.8° | 179.7° |
| BR17 | C12 | C13 | H14 | 0.1° | 0.0° |
| O8 | C7 | N9 | C5 | 174.0° | 179.9° |
| O8 | C7 | C5 | C4 | 20.5° | 7.2° |
| O8 | C7 | C5 | C6 | 161.2° | 173.0° |
| O8 | C7 | N9 | H12 | 0.0° | 180.0° |
| O8 | C7 | N9 | H13 | 180.0° | 0.0° |
| N9 | C7 | C5 | C4 | 153.3° | 172.8° |
| N9 | C7 | C5 | C6 | 25.0° | 7.0° |
| C7 | N9 | H12 | H13 | 180.0° | 180.0° |
| C7 | C5 | C4 | N10 | 0.2° | 0.1° |
| C7 | C5 | C4 | C6 | 178.4° | 179.8° |
| C7 | C5 | C4 | N3 | 178.4° | 180.0° |
| C7 | C5 | C6 | N1 | 178.3° | 180.0° |
| C7 | C5 | C6 | H1 | 1.7° | 0.2° |
| C5 | C7 | N9 | H12 | 174.0° | 0.0° |
| C5 | C7 | N9 | H13 | 6.1° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 178.0° | 180.0° |
| C13 | C12 | C11 | C16 | 2.2° | 0.3° |
| C12 | C13 | C14 | C15 | 0.5° | 0.4° |
| C12 | C13 | C14 | H15 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C12 | C11 | N10 | C16 | 175.5° | 179.7° |
| C12 | C11 | N10 | C4 | 159.6° | 144.6° |
| C12 | C11 | C16 | C15 | 2.5° | 0.3° |
| C12 | C11 | N10 | H2 | 20.4° | 35.4° |
| C12 | C11 | C16 | H4 | 177.5° | 179.8° |
| C11 | C12 | C13 | H14 | 179.2° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.6° |
| C13 | C14 | C15 | C16 | 0.2° | 0.4° |
| C13 | C14 | C15 | H3 | 179.8° | 179.7° |
| C11 | N10 | C4 | H2 | 180.0° | 180.0° |
| C11 | N10 | C4 | C5 | 178.9° | 179.0° |
| C11 | N10 | C4 | N3 | 2.6° | 1.1° |
| N10 | C11 | C16 | C15 | 178.0° | 180.0° |
| N10 | C11 | C16 | H4 | 2.1° | 0.0° |
| C4 | N10 | C11 | C16 | 24.9° | 35.7° |
| N10 | C4 | C5 | N3 | 178.6° | 179.9° |
| N10 | C4 | C5 | C6 | 178.6° | 179.7° |
| N10 | C4 | N3 | C2 | 178.6° | 179.9° |
| C11 | C16 | C15 | C14 | 1.3° | 0.1° |
| C11 | C16 | C15 | H4 | 180.0° | 180.0° |
| C16 | C11 | N10 | H2 | 155.1° | 144.3° |
| C11 | C16 | C15 | H3 | 178.7° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.2° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H1 | 179.9° | 180.0° |
| C5 | C4 | N10 | H2 | 1.1° | 1.0° |
| C6 | C5 | C4 | N3 | 0.0° | 0.2° |
| C5 | C6 | N1 | H1 | 180.0° | 179.7° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| C14 | C15 | C16 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | H4 | 178.7° | 179.9° |
| C15 | C14 | C13 | H14 | 179.6° | 179.7° |
| C4 | N3 | C2 | N1 | 0.2° | 0.3° |
| C4 | N3 | C2 | N18 | 179.1° | 180.0° |
| N3 | C4 | N10 | H2 | 177.4° | 178.9° |
| C6 | N1 | C2 | N3 | 0.3° | 0.3° |
| C6 | N1 | C2 | N18 | 179.3° | 180.0° |
| C16 | C15 | C14 | H15 | 179.8° | 180.0° |
| N3 | C2 | N1 | N18 | 179.0° | 179.8° |
| N3 | C2 | N18 | C19 | 6.4° | 173.8° |
| N3 | C2 | N18 | H16 | 173.6° | 6.3° |
| N1 | C2 | N18 | C19 | 174.7° | 6.4° |
| C2 | N1 | C6 | H1 | 179.8° | 179.8° |
| N1 | C2 | N18 | H16 | 5.3° | 173.5° |
| C2 | N18 | C19 | H16 | 180.0° | 179.9° |
| C2 | N18 | C19 | C24 | 22.0° | 28.8° |
| C2 | N18 | C19 | C20 | 162.2° | 150.9° |
| N18 | C19 | C24 | C20 | 175.7° | 179.7° |
| N18 | C19 | C24 | C23 | 178.1° | 179.7° |
| N18 | C19 | C20 | O30 | 1.9° | 0.4° |
| N18 | C19 | C20 | C21 | 177.4° | 179.6° |
| N18 | C19 | C24 | H6 | 1.9° | 0.2° |
| C19 | C24 | C23 | H6 | 180.0° | 179.9° |
| C19 | C24 | C23 | C25 | 178.5° | 179.5° |
| C19 | C24 | C23 | C22 | 2.1° | 0.1° |
| C24 | C19 | C20 | O30 | 178.0° | 179.9° |
| C24 | C19 | C20 | C21 | 1.3° | 0.1° |
| C24 | C19 | N18 | H16 | 158.0° | 151.2° |
| C24 | C23 | C25 | C22 | 179.4° | 179.6° |
| C24 | C23 | C25 | N26 | 169.6° | 162.7° |
| C23 | C24 | C19 | C20 | 2.3° | 0.0° |
| C24 | C23 | C22 | C21 | 0.9° | 0.2° |
| C24 | C23 | C22 | C28 | 179.3° | 179.5° |
| C24 | C23 | C25 | H17 | 48.9° | 42.4° |
| C24 | C23 | C25 | H18 | 69.7° | 77.0° |
| C23 | C25 | N26 | H17 | 120.7° | 120.3° |
| C23 | C25 | N26 | H18 | 120.7° | 120.3° |
| C23 | C25 | N26 | C29 | 169.5° | 176.0° |
| C23 | C25 | N26 | C27 | 37.6° | 52.5° |
| C25 | C23 | C22 | C21 | 179.8° | 179.4° |
| C25 | C23 | C22 | C28 | 0.1° | 0.9° |
| C25 | C23 | C24 | H6 | 1.5° | 0.6° |
| C23 | C25 | H17 | H18 | 117.8° | 119.5° |
| C25 | N26 | C29 | C27 | 133.1° | 123.1° |
| N26 | C25 | C23 | C22 | 9.8° | 17.7° |
| C25 | N26 | C27 | C28 | 54.6° | 71.2° |
| C25 | N26 | C27 | H7 | 175.0° | 169.1° |
| C25 | N26 | C27 | H8 | 65.8° | 48.5° |
| N26 | C25 | H17 | H18 | 117.8° | 119.5° |
| C25 | N26 | C29 | H22 | 180.0° | 64.0° |
| C25 | N26 | C29 | H23 | 60.0° | 176.0° |
| C25 | N26 | C29 | H24 | 60.0° | 56.0° |
| C19 | C20 | O30 | C21 | 179.3° | 180.0° |
| C19 | C20 | O30 | C31 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H5 | 179.9° | 180.0° |
| C20 | C19 | C24 | H6 | 177.6° | 179.9° |
| C20 | C19 | N18 | H16 | 17.8° | 29.0° |
| C29 | N26 | C27 | C28 | 173.9° | 165.3° |
| C29 | N26 | C27 | H7 | 53.6° | 45.6° |
| C29 | N26 | C27 | H8 | 65.7° | 74.9° |
| C29 | N26 | C25 | H17 | 69.8° | 63.7° |
| C29 | N26 | C25 | H18 | 48.8° | 55.7° |
| N26 | C29 | H22 | H23 | 120.0° | 120.0° |
| N26 | C29 | H22 | H24 | 120.0° | 120.0° |
| N26 | C29 | H23 | H24 | 120.0° | 120.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.1° |
| C23 | C22 | C21 | C28 | 179.8° | 179.7° |
| C23 | C22 | C28 | C27 | 16.6° | 17.3° |
| C23 | C22 | C21 | H5 | 179.8° | 179.8° |
| C22 | C23 | C24 | H6 | 177.9° | 179.8° |
| C22 | C23 | C25 | H17 | 130.5° | 138.0° |
| C22 | C23 | C25 | H18 | 110.9° | 102.6° |
| C23 | C22 | C28 | H20 | 137.0° | 102.9° |
| C23 | C22 | C28 | H21 | 103.9° | 137.4° |
| N26 | C27 | C28 | C22 | 42.3° | 50.6° |
| N26 | C27 | C28 | H7 | 120.4° | 119.6° |
| N26 | C27 | C28 | H8 | 120.4° | 120.0° |
| N26 | C27 | H7 | H8 | 118.8° | 120.7° |
| C27 | N26 | C25 | H17 | 158.3° | 172.8° |
| C27 | N26 | C25 | H18 | 83.1° | 67.8° |
| N26 | C27 | C28 | H20 | 162.8° | 69.7° |
| N26 | C27 | C28 | H21 | 78.2° | 170.7° |
| C27 | N26 | C29 | H22 | 46.9° | 59.1° |
| C27 | N26 | C29 | H23 | 166.9° | 60.9° |
| C27 | N26 | C29 | H24 | 73.1° | 179.1° |
| O30 | C20 | C21 | C22 | 179.2° | 179.9° |
| O30 | C20 | C21 | H5 | 0.8° | 0.0° |
| C20 | O30 | C31 | H9 | 180.0° | 180.0° |
| C20 | O30 | C31 | H10 | 60.0° | 60.0° |
| C20 | O30 | C31 | H11 | 60.0° | 60.0° |
| C21 | C20 | O30 | C31 | 0.6° | 0.0° |
| C20 | C21 | C22 | H5 | 180.0° | 179.9° |
| C20 | C21 | C22 | C28 | 179.7° | 179.6° |
| O30 | C31 | H9 | H10 | 120.0° | 120.0° |
| O30 | C31 | H9 | H11 | 120.0° | 119.9° |
| O30 | C31 | H10 | H11 | 120.0° | 120.0° |
| C21 | C22 | C28 | C27 | 163.3° | 163.0° |
| C21 | C22 | C28 | H20 | 42.8° | 76.8° |
| C21 | C22 | C28 | H21 | 76.2° | 42.9° |
| C22 | C28 | C27 | H20 | 120.5° | 120.3° |
| C22 | C28 | C27 | H21 | 120.5° | 120.1° |
| C28 | C22 | C21 | H5 | 0.3° | 0.5° |
| C22 | C28 | C27 | H7 | 162.7° | 170.2° |
| C22 | C28 | C27 | H8 | 78.1° | 69.4° |
| C22 | C28 | H20 | H21 | 118.5° | 119.7° |
| C28 | C27 | H7 | H8 | 118.9° | 120.4° |
| C27 | C28 | H20 | H21 | 118.5° | 119.7° |
| H3 | C15 | C16 | H4 | 1.3° | 0.0° |
| H3 | C15 | C14 | H15 | 0.2° | 0.1° |
| H7 | C27 | C28 | H20 | 76.8° | 49.9° |
| H7 | C27 | C28 | H21 | 42.2° | 69.7° |
| H8 | C27 | C28 | H20 | 42.4° | 170.3° |
| H8 | C27 | C28 | H21 | 161.4° | 50.7° |
| H9 | C31 | H10 | H11 | 119.9° | 120.0° |
| H14 | C13 | C14 | H15 | 0.4° | 0.0° |
| H22 | C29 | H23 | H24 | 120.0° | 120.0° |
