YKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.39Å | |
| C1 | C4 | doub | 1.36Å | 1.39Å | |
| C2 | C3 | doub | 1.36Å | 1.39Å | |
| C3 | C6 | sing | 1.41Å | 1.38Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | |
| C5 | C6 | sing | 1.48Å | 1.42Å | |
| C5 | C8 | doub | 1.38Å | 1.50Å | |
| C6 | C7 | doub | 1.39Å | 1.47Å | |
| C7 | C9 | sing | 1.47Å | 1.47Å | |
| C7 | N23 | sing | 1.39Å | 1.44Å | |
| C8 | C9 | sing | 1.42Å | 1.40Å | |
| C8 | C13 | sing | 1.51Å | 1.42Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | |
| C10 | C11 | sing | 1.40Å | 1.39Å | |
| C11 | C12 | doub | 1.34Å | 1.38Å | |
| C12 | C13 | sing | 1.51Å | 1.40Å | |
| C13 | C14 | sing | 1.51Å | 1.47Å | |
| C14 | N15 | doub | 1.30Å | 1.33Å | Aromatic |
| C14 | N16 | sing | 1.36Å | 1.35Å | Aromatic |
| N15 | C18 | sing | 1.35Å | 1.35Å | Aromatic |
| N16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.33Å | Aromatic |
| N23 | C24 | sing | 1.35Å | 1.33Å | |
| C24 | C25 | sing | 1.47Å | 1.49Å | |
| C24 | O26 | doub | 1.22Å | 1.22Å | |
| C25 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C30 | sing | 1.46Å | 1.43Å | Aromatic |
| C27 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.36Å | 1.37Å | Aromatic |
| C28 | C31 | sing | 1.41Å | 1.44Å | Aromatic |
| C30 | C31 | doub | 1.42Å | 1.43Å | Aromatic |
| C30 | C35 | sing | 1.40Å | 1.42Å | Aromatic |
| C31 | N32 | sing | 1.34Å | 1.34Å | Aromatic |
| N32 | C33 | doub | 1.31Å | 1.31Å | Aromatic |
| C33 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 122.1° | 121.9° |
| C1 | C2 | C3 | 119.9° | 121.7° |
| C2 | C1 | H1 | 118.9° | 119.1° |
| C1 | C2 | H2 | 120.0° | 119.2° |
| C1 | C4 | C5 | 118.6° | 119.7° |
| C4 | C1 | H1 | 119.0° | 119.0° |
| C1 | C4 | H4 | 120.7° | 120.2° |
| C2 | C3 | C6 | 118.5° | 119.7° |
| C3 | C2 | H2 | 120.1° | 119.1° |
| C2 | C3 | H3 | 120.7° | 120.2° |
| C3 | C6 | C5 | 121.7° | 118.7° |
| C3 | C6 | C7 | 133.0° | 133.6° |
| C6 | C3 | H3 | 120.7° | 120.2° |
| C4 | C5 | C6 | 118.2° | 118.4° |
| C4 | C5 | C8 | 132.0° | 133.4° |
| C5 | C4 | H4 | 120.7° | 120.2° |
| C6 | C5 | C8 | 109.8° | 108.2° |
| C5 | C6 | C7 | 98.7° | 107.7° |
| C5 | C8 | C9 | 109.5° | 109.0° |
| C5 | C8 | C13 | 133.5° | 132.9° |
| C6 | C7 | C9 | 113.1° | 107.4° |
| C6 | C7 | N23 | 128.0° | 126.3° |
| C9 | C7 | N23 | 118.7° | 126.3° |
| C7 | C9 | C8 | 99.9° | 107.8° |
| C7 | C9 | C10 | 131.9° | 132.1° |
| C7 | N23 | C24 | 138.3° | 120.0° |
| C7 | N23 | H23 | 110.9° | 120.0° |
| C9 | C8 | C13 | 117.0° | 118.2° |
| C8 | C9 | C10 | 123.2° | 120.1° |
| C8 | C13 | C12 | 119.7° | 117.3° |
| C8 | C13 | C14 | 124.0° | 107.9° |
| C8 | C13 | H13 | 38.2° | 107.9° |
| C9 | C10 | C11 | 118.7° | 122.9° |
| C9 | C10 | H10 | 120.6° | 118.6° |
| C10 | C11 | C12 | 120.2° | 122.5° |
| C11 | C10 | H10 | 120.7° | 118.5° |
| C10 | C11 | H11 | 119.9° | 118.7° |
| C11 | C12 | C13 | 121.0° | 119.1° |
| C12 | C11 | H11 | 119.9° | 118.8° |
| C11 | C12 | H12 | 119.5° | 120.4° |
| C12 | C13 | C14 | 116.3° | 107.9° |
| C13 | C12 | H12 | 119.5° | 120.5° |
| C12 | C13 | H13 | 151.8° | 107.9° |
| C13 | C14 | N15 | 124.3° | 124.9° |
| C13 | C14 | N16 | 124.8° | 124.9° |
| C14 | C13 | H13 | 88.5° | 107.6° |
| N15 | C14 | N16 | 110.9° | 110.1° |
| C14 | N15 | C18 | 108.9° | 109.6° |
| C14 | N16 | C17 | 106.5° | 107.3° |
| C14 | N16 | H16 | 126.8° | 126.4° |
| N15 | C18 | C17 | 106.6° | 107.1° |
| N15 | C18 | C19 | 133.7° | 134.8° |
| N16 | C17 | C18 | 107.1° | 105.9° |
| N16 | C17 | C22 | 133.8° | 135.1° |
| C17 | N16 | H16 | 126.8° | 126.3° |
| C18 | C17 | C22 | 119.1° | 119.0° |
| C17 | C18 | C19 | 119.7° | 118.1° |
| C17 | C22 | N21 | 118.7° | 120.2° |
| C17 | C22 | H22 | 120.6° | 119.9° |
| C18 | C19 | C20 | 117.4° | 118.8° |
| C18 | C19 | H19 | 121.3° | 120.5° |
| C19 | C20 | N21 | 121.0° | 121.5° |
| C20 | C19 | H19 | 121.3° | 120.7° |
| C19 | C20 | H20 | 119.5° | 119.3° |
| C20 | N21 | C22 | 124.0° | 122.4° |
| N21 | C20 | H20 | 119.5° | 119.3° |
| N21 | C22 | H22 | 120.7° | 119.9° |
| N23 | C24 | C25 | 113.9° | 120.0° |
| N23 | C24 | O26 | 122.3° | 120.0° |
| C24 | N23 | H23 | 110.8° | 120.0° |
| C25 | C24 | O26 | 123.2° | 120.0° |
| C24 | C25 | C27 | 117.3° | 120.6° |
| C24 | C25 | C30 | 123.6° | 120.8° |
| C27 | C25 | C30 | 119.1° | 118.6° |
| C25 | C27 | C29 | 121.5° | 120.4° |
| C25 | C27 | H27 | 119.2° | 119.8° |
| C25 | C30 | C31 | 118.2° | 119.2° |
| C25 | C30 | C35 | 122.4° | 121.6° |
| C27 | C29 | C28 | 121.3° | 121.9° |
| C29 | C27 | H27 | 119.2° | 119.8° |
| C27 | C29 | H29 | 119.3° | 119.0° |
| C29 | C28 | C31 | 118.5° | 120.8° |
| C28 | C29 | H29 | 119.4° | 119.0° |
| C29 | C28 | H28 | 120.7° | 119.6° |
| C28 | C31 | C30 | 121.3° | 119.1° |
| C28 | C31 | N32 | 120.0° | 121.2° |
| C31 | C28 | H28 | 120.7° | 119.6° |
| C31 | C30 | C35 | 119.4° | 119.3° |
| C30 | C31 | N32 | 118.6° | 119.7° |
| C30 | C35 | C34 | 118.8° | 118.1° |
| C30 | C35 | H35 | 120.6° | 120.9° |
| C31 | N32 | C33 | 121.2° | 121.3° |
| N32 | C33 | C34 | 124.3° | 121.8° |
| N32 | C33 | H33 | 117.8° | 119.1° |
| C33 | C34 | C35 | 117.3° | 119.9° |
| C34 | C33 | H33 | 117.8° | 119.1° |
| C33 | C34 | H34 | 121.4° | 120.1° |
| C34 | C35 | H35 | 120.6° | 120.9° |
| C35 | C34 | H34 | 121.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 4.9° | 0.1° |
| C2 | C1 | C4 | C5 | 2.9° | 0.0° |
| C2 | C1 | C4 | H4 | 177.1° | 180.0° |
| C1 | C2 | C3 | H3 | 175.1° | 180.0° |
| C4 | C1 | C2 | C3 | 2.0° | 0.0° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 2.9° | 0.0° |
| C1 | C4 | C5 | C8 | 178.8° | 180.0° |
| C4 | C1 | C2 | H2 | 178.0° | 179.9° |
| C2 | C3 | C6 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 11.0° | 0.1° |
| C2 | C3 | C6 | C7 | 156.1° | 180.0° |
| C3 | C2 | C1 | H1 | 177.9° | 179.8° |
| C3 | C6 | C5 | C4 | 10.1° | 0.0° |
| C3 | C6 | C5 | C7 | 154.9° | 180.0° |
| C3 | C6 | C5 | C8 | 171.3° | 180.0° |
| C3 | C6 | C7 | C9 | 180.0° | 180.0° |
| C3 | C6 | C7 | N23 | 4.7° | 0.0° |
| C6 | C3 | C2 | H2 | 175.1° | 180.0° |
| C4 | C5 | C6 | C8 | 178.6° | 180.0° |
| C4 | C5 | C6 | C7 | 165.0° | 180.0° |
| C4 | C5 | C8 | C9 | 177.6° | 180.0° |
| C4 | C5 | C8 | C13 | 0.8° | 0.0° |
| C5 | C4 | C1 | H1 | 177.0° | 179.7° |
| C5 | C6 | C7 | C9 | 29.6° | 0.0° |
| C5 | C6 | C7 | N23 | 155.1° | 180.0° |
| C6 | C5 | C8 | C9 | 0.8° | 0.0° |
| C6 | C5 | C8 | C13 | 179.1° | 180.0° |
| C6 | C5 | C4 | H4 | 177.0° | 180.0° |
| C5 | C6 | C3 | H3 | 169.0° | 180.0° |
| C8 | C5 | C6 | C7 | 16.4° | 0.0° |
| C5 | C8 | C9 | C7 | 17.6° | 0.0° |
| C5 | C8 | C9 | C13 | 178.6° | 180.0° |
| C5 | C8 | C9 | C10 | 175.4° | 180.0° |
| C5 | C8 | C13 | C12 | 177.9° | 180.0° |
| C5 | C8 | C13 | C14 | 0.9° | 58.0° |
| C8 | C5 | C4 | H4 | 1.2° | 0.0° |
| C5 | C8 | C13 | H13 | 25.8° | 58.0° |
| C6 | C7 | C9 | N23 | 175.8° | 180.0° |
| C6 | C7 | C9 | C8 | 30.4° | 0.0° |
| C6 | C7 | C9 | C10 | 174.7° | 180.0° |
| C6 | C7 | N23 | C24 | 2.4° | 121.6° |
| C7 | C6 | C3 | H3 | 24.0° | 0.1° |
| C6 | C7 | N23 | H23 | 177.6° | 58.4° |
| C7 | C9 | C8 | C10 | 157.8° | 180.0° |
| C7 | C9 | C8 | C13 | 163.7° | 180.0° |
| C7 | C9 | C10 | C11 | 155.4° | 180.0° |
| C9 | C7 | N23 | C24 | 172.7° | 58.4° |
| C9 | C7 | N23 | H23 | 7.3° | 121.6° |
| C7 | C9 | C10 | H10 | 24.6° | 0.0° |
| N23 | C7 | C9 | C8 | 153.8° | 180.0° |
| N23 | C7 | C9 | C10 | 1.1° | 0.0° |
| C7 | N23 | C24 | H23 | 180.0° | 180.0° |
| C7 | N23 | C24 | C25 | 152.8° | 175.1° |
| C7 | N23 | C24 | O26 | 36.2° | 4.9° |
| C8 | C9 | C10 | C11 | 5.5° | 0.0° |
| C9 | C8 | C13 | C12 | 3.8° | 0.0° |
| C9 | C8 | C13 | C14 | 177.3° | 122.0° |
| C8 | C9 | C10 | H10 | 174.5° | 179.9° |
| C9 | C8 | C13 | H13 | 152.4° | 122.0° |
| C13 | C8 | C9 | C10 | 6.0° | 0.0° |
| C8 | C13 | C12 | C11 | 1.5° | 0.0° |
| C8 | C13 | C12 | C14 | 178.9° | 121.9° |
| C8 | C13 | C12 | H13 | 31.8° | 122.0° |
| C8 | C13 | C14 | H13 | 15.1° | 116.2° |
| C8 | C13 | C14 | N15 | 132.0° | 95.1° |
| C8 | C13 | C14 | N16 | 50.3° | 85.3° |
| C8 | C13 | C12 | H12 | 178.5° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 2.8° | 0.0° |
| C9 | C10 | C11 | H11 | 177.3° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C10 | C11 | C12 | H12 | 179.1° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.6° | 122.0° |
| C12 | C11 | C10 | H10 | 177.2° | 179.9° |
| C11 | C12 | C13 | H13 | 30.3° | 122.0° |
| C12 | C13 | C14 | H13 | 166.0° | 116.3° |
| C12 | C13 | C14 | N15 | 46.8° | 137.4° |
| C12 | C13 | C14 | N16 | 130.9° | 42.2° |
| C13 | C12 | C11 | H11 | 179.1° | 179.9° |
| C13 | C14 | N15 | N16 | 178.0° | 179.7° |
| C13 | C14 | N15 | C18 | 176.4° | 179.9° |
| C13 | C14 | N16 | C17 | 176.1° | 179.9° |
| C14 | C13 | C12 | H12 | 0.4° | 58.0° |
| C13 | C14 | N16 | H16 | 3.9° | 0.1° |
| N15 | C14 | N16 | C17 | 1.8° | 0.2° |
| C14 | N15 | C18 | C17 | 0.6° | 0.2° |
| C14 | N15 | C18 | C19 | 179.8° | 180.0° |
| N15 | C14 | C13 | H13 | 147.1° | 21.1° |
| N15 | C14 | N16 | H16 | 178.1° | 179.7° |
| N16 | C14 | N15 | C18 | 1.6° | 0.3° |
| C14 | N16 | C17 | H16 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 1.4° | 0.1° |
| C14 | N16 | C17 | C22 | 178.9° | 179.9° |
| N16 | C14 | C13 | H13 | 35.1° | 158.5° |
| N15 | C18 | C17 | N16 | 0.5° | 0.0° |
| N15 | C18 | C17 | C19 | 179.7° | 179.9° |
| N15 | C18 | C17 | C22 | 179.8° | 179.9° |
| N15 | C18 | C19 | C20 | 178.5° | 180.0° |
| N15 | C18 | C19 | H19 | 1.5° | 0.0° |
| N16 | C17 | C18 | C22 | 179.7° | 180.0° |
| N16 | C17 | C18 | C19 | 179.2° | 179.9° |
| N16 | C17 | C22 | N21 | 178.5° | 179.8° |
| N16 | C17 | C22 | H22 | 1.5° | 0.1° |
| C17 | C18 | C19 | C20 | 1.9° | 0.2° |
| C18 | C17 | C22 | N21 | 1.9° | 0.3° |
| C18 | C17 | N16 | H16 | 178.6° | 179.9° |
| C18 | C17 | C22 | H22 | 178.1° | 179.9° |
| C17 | C18 | C19 | H19 | 178.1° | 179.8° |
| C22 | C17 | C18 | C19 | 0.5° | 0.1° |
| C17 | C22 | N21 | C20 | 3.1° | 0.5° |
| C17 | C22 | N21 | H22 | 180.0° | 179.8° |
| C22 | C17 | N16 | H16 | 1.1° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 0.9° | 0.0° |
| C18 | C19 | C20 | H20 | 179.1° | 179.9° |
| C19 | C20 | N21 | H20 | 180.0° | 179.9° |
| C19 | C20 | N21 | C22 | 1.7° | 0.3° |
| C20 | N21 | C22 | H22 | 177.0° | 179.7° |
| N21 | C20 | C19 | H19 | 179.1° | 180.0° |
| C22 | N21 | C20 | H20 | 178.3° | 179.7° |
| N23 | C24 | C25 | O26 | 170.9° | 180.0° |
| N23 | C24 | C25 | C27 | 81.0° | 6.0° |
| N23 | C24 | C25 | C30 | 101.3° | 174.3° |
| C24 | C25 | C27 | C30 | 177.8° | 179.7° |
| C24 | C25 | C27 | C29 | 177.8° | 180.0° |
| C24 | C25 | C30 | C31 | 177.0° | 180.0° |
| C24 | C25 | C30 | C35 | 2.7° | 0.1° |
| C25 | C24 | N23 | H23 | 27.2° | 4.9° |
| C24 | C25 | C27 | H27 | 2.2° | 0.0° |
| O26 | C24 | C25 | C27 | 108.1° | 174.0° |
| O26 | C24 | C25 | C30 | 69.6° | 5.7° |
| O26 | C24 | N23 | H23 | 143.8° | 175.1° |
| C25 | C27 | C29 | H27 | 180.0° | 180.0° |
| C25 | C27 | C29 | C28 | 0.1° | 0.0° |
| C27 | C25 | C30 | C31 | 0.6° | 0.3° |
| C27 | C25 | C30 | C35 | 179.7° | 179.7° |
| C25 | C27 | C29 | H29 | 179.9° | 180.0° |
| C30 | C25 | C27 | C29 | 0.1° | 0.3° |
| C25 | C30 | C31 | C28 | 1.4° | 0.0° |
| C25 | C30 | C31 | C35 | 179.7° | 179.9° |
| C25 | C30 | C31 | N32 | 179.8° | 179.7° |
| C25 | C30 | C35 | C34 | 175.8° | 180.0° |
| C30 | C25 | C27 | H27 | 179.9° | 179.7° |
| C25 | C30 | C35 | H35 | 4.2° | 0.1° |
| C27 | C29 | C28 | H29 | 180.0° | 180.0° |
| C27 | C29 | C28 | C31 | 0.8° | 0.3° |
| C27 | C29 | C28 | H28 | 179.2° | 179.9° |
| C29 | C28 | C31 | H28 | 180.0° | 179.8° |
| C29 | C28 | C31 | C30 | 1.5° | 0.3° |
| C29 | C28 | C31 | N32 | 179.9° | 180.0° |
| C28 | C29 | C27 | H27 | 180.0° | 180.0° |
| C28 | C31 | C30 | N32 | 178.4° | 179.7° |
| C28 | C31 | C30 | C35 | 178.9° | 180.0° |
| C28 | C31 | N32 | C33 | 176.1° | 180.0° |
| C31 | C28 | C29 | H29 | 179.1° | 179.7° |
| C30 | C31 | N32 | C33 | 5.5° | 0.3° |
| C31 | C30 | C35 | C34 | 4.0° | 0.0° |
| C30 | C31 | C28 | H28 | 178.5° | 180.0° |
| C31 | C30 | C35 | H35 | 176.1° | 180.0° |
| C35 | C30 | C31 | N32 | 0.5° | 0.3° |
| C30 | C35 | C34 | C33 | 3.5° | 0.3° |
| C30 | C35 | C34 | H35 | 180.0° | 180.0° |
| C30 | C35 | C34 | H34 | 176.5° | 180.0° |
| C31 | N32 | C33 | C34 | 6.3° | 0.0° |
| N32 | C31 | C28 | H28 | 0.1° | 0.3° |
| C31 | N32 | C33 | H33 | 173.7° | 180.0° |
| N32 | C33 | C34 | H33 | 180.0° | 180.0° |
| N32 | C33 | C34 | C35 | 1.6° | 0.3° |
| N32 | C33 | C34 | H34 | 178.5° | 180.0° |
| C33 | C34 | C35 | H34 | 180.0° | 179.7° |
| C33 | C34 | C35 | H35 | 176.5° | 179.7° |
| C35 | C34 | C33 | H33 | 178.4° | 179.7° |
| H1 | C1 | C2 | H2 | 2.1° | 0.3° |
| H1 | C1 | C4 | H4 | 2.9° | 0.2° |
| H2 | C2 | C3 | H3 | 4.9° | 0.1° |
| H10 | C10 | C11 | H11 | 2.7° | 0.0° |
| H11 | C11 | C12 | H12 | 0.9° | 0.1° |
| H12 | C12 | C13 | H13 | 149.7° | 58.0° |
| H19 | C19 | C20 | H20 | 0.9° | 0.0° |
| H27 | C27 | C29 | H29 | 0.1° | 0.0° |
| H29 | C29 | C28 | H28 | 0.8° | 0.1° |
| H35 | C35 | C34 | H34 | 3.5° | 0.1° |
| H33 | C33 | C34 | H34 | 1.5° | 0.0° |
