YK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| N9 | C7 | sing | 1.35Å | 1.36Å | |
| F19 | C18 | sing | 1.40Å | 1.40Å | |
| C7 | C5 | sing | 1.47Å | 1.47Å | |
| C18 | F20 | sing | 1.40Å | 1.40Å | |
| C18 | C12 | sing | 1.51Å | 1.51Å | |
| C18 | F21 | sing | 1.40Å | 1.38Å | |
| N10 | C11 | sing | 1.40Å | 1.42Å | |
| N10 | C4 | sing | 1.38Å | 1.41Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.34Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | N22 | sing | 1.38Å | 1.38Å | |
| N22 | C23 | sing | 1.40Å | 1.42Å | |
| C24 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | C25 | sing | 1.51Å | 1.50Å | |
| C34 | N33 | sing | 1.47Å | 1.47Å | |
| C23 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | N33 | sing | 1.47Å | 1.48Å | |
| N33 | C32 | sing | 1.47Å | 1.48Å | |
| C28 | O29 | sing | 1.36Å | 1.38Å | |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C31 | sing | 1.51Å | 1.51Å | |
| O29 | C30 | sing | 1.43Å | 1.44Å | |
| C32 | C31 | 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 | |
| N22 | H4 | sing | 0.97Å | 1.00Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C27 | H6 | sing | 1.08Å | 1.08Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C32 | H13 | sing | 1.09Å | 1.10Å | |
| C34 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C35 | H16 | sing | 1.09Å | 1.10Å | |
| C35 | H17 | sing | 1.09Å | 1.10Å | |
| C35 | H18 | sing | 1.09Å | 1.10Å | |
| N9 | H19 | sing | 0.97Å | 1.00Å | |
| N9 | H20 | sing | 0.97Å | 1.00Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | N9 | 117.7° | 120.0° |
| O8 | C7 | C5 | 117.7° | 120.0° |
| N9 | C7 | C5 | 124.5° | 120.0° |
| C7 | N9 | H19 | 120.0° | 120.0° |
| C7 | N9 | H20 | 120.0° | 120.1° |
| F19 | C18 | F20 | 113.4° | 109.4° |
| F19 | C18 | C12 | 111.5° | 109.5° |
| F19 | C18 | F21 | 106.4° | 109.5° |
| C7 | C5 | C4 | 121.9° | 120.9° |
| C7 | C5 | C6 | 122.1° | 120.9° |
| F20 | C18 | C12 | 112.6° | 109.5° |
| F20 | C18 | F21 | 106.1° | 109.5° |
| C12 | C18 | F21 | 106.2° | 109.5° |
| C18 | C12 | C11 | 120.2° | 120.1° |
| C18 | C12 | C13 | 120.4° | 120.0° |
| C11 | N10 | C4 | 125.3° | 120.0° |
| N10 | C11 | C12 | 122.4° | 120.0° |
| N10 | C11 | C16 | 119.2° | 120.1° |
| C11 | N10 | H2 | 117.4° | 120.0° |
| N10 | C4 | C5 | 123.2° | 120.6° |
| N10 | C4 | N3 | 120.1° | 120.6° |
| C4 | N10 | H2 | 117.3° | 120.0° |
| C11 | C12 | C13 | 119.4° | 119.9° |
| C12 | C11 | C16 | 118.3° | 119.9° |
| C12 | C13 | C14 | 120.9° | 120.1° |
| C12 | C13 | H21 | 119.5° | 119.9° |
| C4 | C5 | C6 | 115.9° | 118.2° |
| C5 | C4 | N3 | 116.7° | 118.8° |
| C5 | C6 | N1 | 121.9° | 119.1° |
| C5 | C6 | H1 | 119.0° | 120.4° |
| C11 | C16 | F17 | 119.9° | 120.1° |
| C11 | C16 | C15 | 121.6° | 119.8° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C14 | C13 | H21 | 119.6° | 119.9° |
| C13 | C14 | H22 | 120.0° | 119.9° |
| F17 | C16 | C15 | 118.4° | 120.1° |
| C16 | C15 | C14 | 119.7° | 120.1° |
| C16 | C15 | H3 | 120.2° | 119.9° |
| C4 | N3 | C2 | 125.5° | 120.8° |
| C14 | C15 | H3 | 120.2° | 120.0° |
| C15 | C14 | H22 | 119.9° | 119.9° |
| C6 | N1 | C2 | 121.1° | 121.2° |
| N1 | C6 | H1 | 119.0° | 120.5° |
| N3 | C2 | N1 | 118.8° | 122.0° |
| N3 | C2 | N22 | 124.4° | 119.0° |
| N1 | C2 | N22 | 116.7° | 119.0° |
| C2 | N22 | C23 | 128.1° | 120.0° |
| C2 | N22 | H4 | 116.0° | 120.1° |
| N22 | C23 | C24 | 125.1° | 120.2° |
| N22 | C23 | C28 | 116.0° | 120.2° |
| C23 | N22 | H4 | 116.0° | 120.0° |
| C23 | C24 | C25 | 120.8° | 120.4° |
| C24 | C23 | C28 | 118.8° | 119.7° |
| C23 | C24 | H5 | 119.6° | 119.8° |
| C24 | C25 | C34 | 117.9° | 118.3° |
| C24 | C25 | C26 | 120.2° | 119.9° |
| C25 | C24 | H5 | 119.6° | 119.8° |
| C25 | C34 | N33 | 112.5° | 110.5° |
| C34 | C25 | C26 | 121.9° | 121.8° |
| C25 | C34 | H14 | 108.7° | 109.3° |
| C25 | C34 | H15 | 108.7° | 109.3° |
| C34 | N33 | C35 | 110.6° | 111.0° |
| C34 | N33 | C32 | 114.9° | 110.2° |
| N33 | C34 | H14 | 108.7° | 109.3° |
| N33 | C34 | H15 | 108.7° | 109.3° |
| C23 | C28 | O29 | 117.7° | 120.2° |
| C23 | C28 | C27 | 119.1° | 119.7° |
| C25 | C26 | C27 | 120.2° | 120.0° |
| C25 | C26 | C31 | 122.4° | 121.7° |
| C35 | N33 | C32 | 110.4° | 111.0° |
| N33 | C35 | H16 | 109.5° | 109.5° |
| N33 | C35 | H17 | 109.5° | 109.5° |
| N33 | C35 | H18 | 109.4° | 109.5° |
| N33 | C32 | C31 | 113.8° | 108.5° |
| N33 | C32 | H12 | 108.4° | 109.7° |
| N33 | C32 | H13 | 108.4° | 109.8° |
| O29 | C28 | C27 | 123.2° | 120.2° |
| C28 | O29 | C30 | 121.9° | 117.0° |
| C28 | C27 | C26 | 120.8° | 120.4° |
| C28 | C27 | H6 | 119.6° | 119.8° |
| C27 | C26 | C31 | 117.4° | 118.4° |
| C26 | C27 | H6 | 119.6° | 119.8° |
| C26 | C31 | C32 | 113.5° | 110.0° |
| C26 | C31 | H10 | 108.5° | 109.4° |
| C26 | C31 | H11 | 108.5° | 109.4° |
| O29 | C30 | H7 | 109.5° | 109.5° |
| O29 | C30 | H8 | 109.5° | 109.5° |
| O29 | C30 | H9 | 109.5° | 109.5° |
| C32 | C31 | H10 | 108.5° | 109.4° |
| C32 | C31 | H11 | 108.4° | 109.3° |
| C31 | C32 | H12 | 108.4° | 109.7° |
| C31 | C32 | H13 | 108.4° | 109.6° |
| H7 | C30 | H8 | 109.5° | 109.5° |
| H7 | C30 | H9 | 109.5° | 109.5° |
| H8 | C30 | H9 | 109.5° | 109.5° |
| H10 | C31 | H11 | 109.5° | 109.4° |
| H12 | C32 | H13 | 109.5° | 109.6° |
| H14 | C34 | H15 | 109.5° | 109.2° |
| H16 | C35 | H17 | 109.4° | 109.4° |
| H16 | C35 | H18 | 109.5° | 109.4° |
| H17 | C35 | H18 | 109.5° | 109.5° |
| H19 | N9 | H20 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | N9 | C5 | 179.7° | 179.9° |
| O8 | C7 | C5 | C4 | 8.6° | 8.7° |
| O8 | C7 | C5 | C6 | 169.0° | 171.6° |
| O8 | C7 | N9 | H19 | 0.0° | 180.0° |
| O8 | C7 | N9 | H20 | 180.0° | 0.1° |
| N9 | C7 | C5 | C4 | 171.7° | 171.4° |
| N9 | C7 | C5 | C6 | 10.7° | 8.3° |
| C7 | N9 | H19 | H20 | 180.0° | 180.0° |
| F19 | C18 | F20 | C12 | 127.9° | 120.0° |
| F19 | C18 | F20 | F21 | 116.4° | 120.0° |
| F19 | C18 | C12 | F21 | 115.5° | 120.0° |
| F19 | C18 | C12 | C11 | 56.3° | 60.0° |
| F19 | C18 | C12 | C13 | 125.7° | 120.0° |
| C7 | C5 | C4 | N10 | 2.6° | 0.0° |
| C7 | C5 | C4 | C6 | 177.7° | 179.7° |
| C7 | C5 | C4 | N3 | 179.4° | 180.0° |
| C7 | C5 | C6 | N1 | 179.3° | 180.0° |
| C7 | C5 | C6 | H1 | 0.7° | 0.2° |
| C5 | C7 | N9 | H19 | 179.7° | 0.1° |
| C5 | C7 | N9 | H20 | 0.3° | 180.0° |
| F20 | C18 | C12 | F21 | 115.7° | 120.0° |
| F20 | C18 | C12 | C11 | 174.8° | 180.0° |
| F20 | C18 | C12 | C13 | 3.2° | 0.0° |
| C18 | C12 | C11 | N10 | 4.0° | 0.0° |
| C18 | C12 | C11 | C13 | 178.1° | 180.0° |
| C18 | C12 | C11 | C16 | 179.4° | 179.7° |
| C18 | C12 | C13 | C14 | 178.9° | 180.0° |
| C18 | C12 | C13 | H21 | 1.1° | 0.0° |
| F21 | C18 | C12 | C11 | 59.2° | 60.0° |
| F21 | C18 | C12 | C13 | 118.9° | 120.0° |
| C11 | N10 | C4 | H2 | 180.0° | 180.0° |
| N10 | C11 | C12 | C16 | 175.4° | 179.8° |
| N10 | C11 | C12 | C13 | 178.0° | 180.0° |
| C11 | N10 | C4 | C5 | 176.6° | 174.7° |
| N10 | C11 | C16 | F17 | 5.5° | 0.1° |
| N10 | C11 | C16 | C15 | 178.8° | 180.0° |
| C11 | N10 | C4 | N3 | 1.3° | 5.3° |
| C4 | N10 | C11 | C12 | 128.0° | 127.6° |
| N10 | C4 | C5 | N3 | 177.9° | 180.0° |
| N10 | C4 | C5 | C6 | 179.7° | 179.7° |
| C4 | N10 | C11 | C16 | 56.7° | 52.1° |
| N10 | C4 | N3 | C2 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.9° | 0.0° |
| C12 | C11 | C16 | F17 | 178.9° | 179.7° |
| C12 | C11 | C16 | C15 | 3.2° | 0.3° |
| C12 | C11 | N10 | H2 | 52.0° | 52.4° |
| C11 | C12 | C13 | H21 | 179.2° | 180.0° |
| C13 | C12 | C11 | C16 | 2.6° | 0.3° |
| C12 | C13 | C14 | H21 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H22 | 179.6° | 179.9° |
| C4 | C5 | C6 | N1 | 1.6° | 0.3° |
| C5 | C4 | N3 | C2 | 1.4° | 0.0° |
| C4 | C5 | C6 | H1 | 178.4° | 179.9° |
| C5 | C4 | N10 | H2 | 3.4° | 5.3° |
| C6 | C5 | C4 | N3 | 1.7° | 0.3° |
| C5 | C6 | N1 | H1 | 180.0° | 179.8° |
| C5 | C6 | N1 | C2 | 1.1° | 0.0° |
| C11 | C16 | F17 | C15 | 175.9° | 180.0° |
| C11 | C16 | C15 | C14 | 2.1° | 0.0° |
| C16 | C11 | N10 | H2 | 123.4° | 127.9° |
| C11 | C16 | C15 | H3 | 177.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.3° |
| C13 | C14 | C15 | H22 | 180.0° | 179.6° |
| C13 | C14 | C15 | H3 | 179.8° | 179.7° |
| F17 | C16 | C15 | C14 | 177.9° | 180.0° |
| F17 | C16 | C15 | H3 | 2.1° | 0.0° |
| C16 | C15 | C14 | H3 | 180.0° | 180.0° |
| C16 | C15 | C14 | H22 | 179.8° | 179.9° |
| C4 | N3 | C2 | N1 | 0.8° | 0.3° |
| C4 | N3 | C2 | N22 | 179.3° | 180.0° |
| N3 | C4 | N10 | H2 | 178.7° | 174.7° |
| C15 | C14 | C13 | H21 | 179.7° | 179.7° |
| C6 | N1 | C2 | N3 | 0.6° | 0.3° |
| C6 | N1 | C2 | N22 | 179.2° | 180.0° |
| N3 | C2 | N1 | N22 | 178.6° | 179.7° |
| N3 | C2 | N22 | C23 | 0.7° | 167.7° |
| N3 | C2 | N22 | H4 | 179.3° | 12.2° |
| N1 | C2 | N22 | C23 | 179.2° | 12.0° |
| C2 | N1 | C6 | H1 | 178.9° | 179.8° |
| N1 | C2 | N22 | H4 | 0.8° | 168.0° |
| C2 | N22 | C23 | H4 | 180.0° | 180.0° |
| C2 | N22 | C23 | C24 | 17.8° | 25.0° |
| C2 | N22 | C23 | C28 | 164.9° | 154.7° |
| N22 | C23 | C24 | C28 | 177.2° | 179.8° |
| N22 | C23 | C24 | C25 | 178.3° | 180.0° |
| N22 | C23 | C28 | O29 | 1.6° | 0.1° |
| N22 | C23 | C28 | C27 | 178.7° | 179.7° |
| N22 | C23 | C24 | H5 | 1.8° | 0.1° |
| C23 | C24 | C25 | H5 | 180.0° | 180.0° |
| C23 | C24 | C25 | C34 | 179.1° | 179.7° |
| C23 | C24 | C25 | C26 | 0.1° | 0.2° |
| C24 | C23 | C28 | O29 | 179.0° | 179.6° |
| C24 | C23 | C28 | C27 | 1.3° | 0.6° |
| C24 | C23 | N22 | H4 | 162.2° | 154.9° |
| C24 | C25 | C34 | C26 | 179.2° | 179.8° |
| C24 | C25 | C34 | N33 | 160.5° | 162.5° |
| C25 | C24 | C23 | C28 | 1.1° | 0.3° |
| C24 | C25 | C26 | C27 | 0.7° | 0.3° |
| C24 | C25 | C26 | C31 | 179.6° | 179.5° |
| C24 | C25 | C34 | H14 | 40.0° | 42.2° |
| C24 | C25 | C34 | H15 | 79.1° | 77.2° |
| C25 | C34 | N33 | H14 | 120.5° | 120.3° |
| C25 | C34 | N33 | H15 | 120.4° | 120.3° |
| C25 | C34 | N33 | C35 | 172.3° | 175.9° |
| C25 | C34 | N33 | C32 | 46.5° | 52.5° |
| C34 | C25 | C26 | C27 | 179.8° | 179.6° |
| C34 | C25 | C26 | C31 | 1.3° | 0.6° |
| C34 | C25 | C24 | H5 | 0.9° | 0.3° |
| C25 | C34 | H14 | H15 | 118.6° | 119.5° |
| N33 | C34 | C25 | C26 | 20.4° | 17.6° |
| C34 | N33 | C35 | C32 | 128.2° | 123.0° |
| C34 | N33 | C32 | C31 | 53.8° | 71.3° |
| C34 | N33 | C32 | H12 | 174.5° | 48.5° |
| C34 | N33 | C32 | H13 | 66.8° | 168.9° |
| N33 | C34 | H14 | H15 | 118.6° | 119.5° |
| C34 | N33 | C35 | H16 | 180.0° | 63.9° |
| C34 | N33 | C35 | H17 | 60.0° | 176.1° |
| C34 | N33 | C35 | H18 | 60.0° | 56.1° |
| C23 | C28 | O29 | C27 | 179.7° | 179.8° |
| C23 | C28 | C27 | C26 | 0.5° | 0.4° |
| C23 | C28 | O29 | C30 | 179.8° | 180.0° |
| C28 | C23 | N22 | H4 | 15.1° | 25.3° |
| C28 | C23 | C24 | H5 | 179.0° | 179.7° |
| C23 | C28 | C27 | H6 | 179.5° | 179.8° |
| C25 | C26 | C27 | C28 | 0.4° | 0.0° |
| C25 | C26 | C27 | C31 | 178.9° | 179.8° |
| C25 | C26 | C31 | C32 | 7.2° | 17.1° |
| C26 | C25 | C24 | H5 | 180.0° | 179.9° |
| C25 | C26 | C27 | H6 | 179.5° | 179.8° |
| C25 | C26 | C31 | H10 | 127.7° | 103.1° |
| C25 | C26 | C31 | H11 | 113.4° | 137.1° |
| C26 | C25 | C34 | H14 | 140.8° | 137.9° |
| C26 | C25 | C34 | H15 | 100.1° | 102.7° |
| C35 | N33 | C32 | C31 | 179.7° | 165.3° |
| C35 | N33 | C32 | H12 | 59.7° | 74.9° |
| C35 | N33 | C32 | H13 | 59.0° | 45.5° |
| C35 | N33 | C34 | H14 | 67.3° | 63.8° |
| C35 | N33 | C34 | H15 | 51.8° | 55.6° |
| N33 | C35 | H16 | H17 | 120.0° | 120.1° |
| N33 | C35 | H16 | H18 | 120.0° | 120.0° |
| N33 | C35 | H17 | H18 | 120.0° | 120.0° |
| N33 | C32 | C31 | C26 | 32.3° | 50.5° |
| N33 | C32 | C31 | H12 | 120.6° | 119.8° |
| N33 | C32 | C31 | H13 | 120.6° | 119.9° |
| N33 | C32 | C31 | H10 | 152.9° | 69.6° |
| N33 | C32 | C31 | H11 | 88.3° | 170.6° |
| N33 | C32 | H12 | H13 | 118.0° | 120.6° |
| C32 | N33 | C34 | H14 | 167.0° | 172.8° |
| C32 | N33 | C34 | H15 | 73.9° | 67.8° |
| C32 | N33 | C35 | H16 | 51.8° | 59.1° |
| C32 | N33 | C35 | H17 | 171.8° | 61.0° |
| C32 | N33 | C35 | H18 | 68.2° | 179.0° |
| O29 | C28 | C27 | C26 | 179.8° | 179.7° |
| O29 | C28 | C27 | H6 | 0.2° | 0.0° |
| C28 | O29 | C30 | H7 | 180.0° | 180.0° |
| C28 | O29 | C30 | H8 | 60.0° | 60.0° |
| C28 | O29 | C30 | H9 | 60.0° | 60.0° |
| C28 | C27 | C26 | H6 | 180.0° | 179.8° |
| C28 | C27 | C26 | C31 | 179.4° | 179.8° |
| C27 | C28 | O29 | C30 | 0.5° | 0.2° |
| C27 | C26 | C31 | C32 | 173.9° | 163.1° |
| C27 | C26 | C31 | H10 | 53.3° | 76.7° |
| C27 | C26 | C31 | H11 | 65.5° | 43.1° |
| C26 | C31 | C32 | H10 | 120.6° | 120.1° |
| C26 | C31 | C32 | H11 | 120.6° | 120.1° |
| C31 | C26 | C27 | H6 | 0.6° | 0.4° |
| C26 | C31 | H10 | H11 | 118.2° | 119.8° |
| C26 | C31 | C32 | H12 | 152.9° | 69.3° |
| C26 | C31 | C32 | H13 | 88.3° | 170.4° |
| O29 | C30 | H7 | H8 | 120.0° | 120.0° |
| O29 | C30 | H7 | H9 | 120.0° | 120.0° |
| O29 | C30 | H8 | H9 | 120.0° | 120.0° |
| C32 | C31 | H10 | H11 | 118.1° | 119.7° |
| C31 | C32 | H12 | H13 | 118.0° | 120.4° |
| H3 | C15 | C14 | H22 | 0.2° | 0.1° |
| H7 | C30 | H8 | H9 | 120.0° | 120.0° |
| H10 | C31 | C32 | H12 | 86.5° | 170.6° |
| H10 | C31 | C32 | H13 | 32.3° | 50.3° |
| H11 | C31 | C32 | H12 | 32.3° | 50.8° |
| H11 | C31 | C32 | H13 | 151.1° | 69.5° |
| H16 | C35 | H17 | H18 | 120.0° | 119.9° |
| H21 | C13 | C14 | H22 | 0.4° | 0.1° |
