YKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | C4 | doub | 1.38Å | 1.47Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.52Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C7 | C9 | sing | 1.51Å | 1.45Å | |
| C7 | N23 | sing | 1.47Å | 1.43Å | |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C13 | doub | 1.41Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.47Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.47Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| N15 | C18 | sing | 1.34Å | 1.36Å | Aromatic |
| N16 | C17 | sing | 1.38Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.46Å | Aromatic |
| C17 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.39Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.40Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.38Å | Aromatic |
| N23 | C24 | sing | 1.35Å | 1.38Å | |
| C24 | C25 | sing | 1.48Å | 1.49Å | |
| C24 | O26 | doub | 1.21Å | 1.23Å | |
| C25 | C27 | doub | 1.40Å | 1.48Å | Aromatic |
| C25 | C40 | sing | 1.40Å | 1.45Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | N30 | doub | 1.32Å | 1.42Å | Aromatic |
| C40 | C60 | doub | 1.38Å | 1.45Å | Aromatic |
| N30 | C60 | sing | 1.32Å | 1.42Å | 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 | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| 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 | |
| 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 | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C60 | H60 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 124.2° | 120.3° |
| C1 | C2 | C3 | 117.6° | 120.1° |
| C2 | C1 | H1 | 117.9° | 119.9° |
| C1 | C2 | H2 | 121.2° | 119.9° |
| C1 | C4 | C5 | 117.6° | 119.9° |
| C4 | C1 | H1 | 117.9° | 119.9° |
| C1 | C4 | H4 | 121.2° | 120.0° |
| C2 | C3 | C6 | 120.6° | 120.1° |
| C3 | C2 | H2 | 121.2° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C3 | C6 | C5 | 122.9° | 120.3° |
| C3 | C6 | C7 | 130.9° | 132.2° |
| C6 | C3 | H3 | 119.7° | 119.9° |
| C4 | C5 | C6 | 117.1° | 119.3° |
| C4 | C5 | C8 | 135.5° | 131.2° |
| C5 | C4 | H4 | 121.2° | 120.0° |
| C6 | C5 | C8 | 107.4° | 109.4° |
| C5 | C6 | C7 | 106.2° | 107.5° |
| C5 | C8 | C9 | 109.4° | 109.6° |
| C5 | C8 | C13 | 131.6° | 131.1° |
| C6 | C7 | C9 | 106.7° | 106.0° |
| C6 | C7 | N23 | 121.7° | 110.2° |
| C6 | C7 | H7 | 102.8° | 110.2° |
| C9 | C7 | N23 | 109.4° | 110.1° |
| C7 | C9 | C8 | 110.3° | 107.5° |
| C7 | C9 | C10 | 128.8° | 132.1° |
| C9 | C7 | H7 | 116.8° | 110.2° |
| C7 | N23 | C24 | 120.5° | 119.9° |
| N23 | C7 | H7 | 99.7° | 110.2° |
| C7 | N23 | H23 | 119.8° | 120.1° |
| C9 | C8 | C13 | 118.9° | 119.3° |
| C8 | C9 | C10 | 120.9° | 120.4° |
| C8 | C13 | C12 | 120.3° | 119.6° |
| C8 | C13 | C14 | 125.1° | 120.2° |
| C9 | C10 | C11 | 119.5° | 120.4° |
| C9 | C10 | H10 | 120.3° | 119.9° |
| C10 | C11 | C12 | 119.3° | 120.2° |
| C11 | C10 | H10 | 120.2° | 119.8° |
| C10 | C11 | H11 | 120.4° | 119.9° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C12 | C11 | H11 | 120.3° | 119.9° |
| C11 | C12 | H12 | 119.5° | 119.9° |
| C12 | C13 | C14 | 114.5° | 120.2° |
| C13 | C12 | H12 | 119.5° | 120.0° |
| C13 | C14 | N15 | 126.5° | 125.1° |
| C13 | C14 | N16 | 120.7° | 125.1° |
| N15 | C14 | N16 | 112.8° | 109.8° |
| C14 | N15 | C18 | 106.8° | 109.7° |
| C14 | N16 | C17 | 105.7° | 107.1° |
| C14 | N16 | H16 | 127.2° | 126.4° |
| N15 | C18 | C17 | 106.3° | 107.4° |
| N15 | C18 | C19 | 132.0° | 134.5° |
| N16 | C17 | C18 | 108.3° | 106.1° |
| N16 | C17 | C22 | 132.3° | 134.9° |
| C17 | N16 | H16 | 127.1° | 126.5° |
| C18 | C17 | C22 | 119.4° | 119.1° |
| C17 | C18 | C19 | 121.7° | 118.1° |
| C17 | C22 | N21 | 119.4° | 120.2° |
| C17 | C22 | H22 | 120.3° | 119.9° |
| C18 | C19 | C20 | 115.1° | 118.8° |
| C18 | C19 | H19 | 122.4° | 120.6° |
| C19 | C20 | N21 | 123.9° | 121.5° |
| C20 | C19 | H19 | 122.5° | 120.5° |
| C19 | C20 | H20 | 118.0° | 119.2° |
| C20 | N21 | C22 | 120.4° | 122.4° |
| N21 | C20 | H20 | 118.1° | 119.3° |
| N21 | C22 | H22 | 120.3° | 119.9° |
| N23 | C24 | C25 | 117.1° | 120.0° |
| N23 | C24 | O26 | 120.5° | 120.0° |
| C24 | N23 | H23 | 119.7° | 120.0° |
| C25 | C24 | O26 | 122.4° | 120.0° |
| C24 | C25 | C27 | 115.1° | 120.9° |
| C24 | C25 | C40 | 122.0° | 120.9° |
| C27 | C25 | C40 | 122.8° | 118.2° |
| C25 | C27 | C28 | 116.7° | 119.0° |
| C25 | C27 | H27 | 121.7° | 120.5° |
| C25 | C40 | C60 | 118.0° | 119.0° |
| C25 | C40 | H40 | 121.0° | 120.5° |
| C27 | C28 | N30 | 120.0° | 120.9° |
| C28 | C27 | H27 | 121.6° | 120.5° |
| C27 | C28 | H28 | 120.0° | 119.5° |
| C28 | N30 | C60 | 124.5° | 122.0° |
| N30 | C28 | H28 | 120.0° | 119.6° |
| C40 | C60 | N30 | 118.0° | 120.9° |
| C60 | C40 | H40 | 121.0° | 120.5° |
| C40 | C60 | H60 | 121.0° | 119.6° |
| N30 | C60 | H60 | 121.0° | 119.5° |
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° | 180.0° |
| C1 | C2 | C3 | C6 | 1.3° | 0.0° |
| C2 | C1 | C4 | C5 | 1.3° | 0.0° |
| C2 | C1 | C4 | H4 | 178.7° | 180.0° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C4 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.8° | 0.1° |
| C1 | C4 | C5 | C8 | 177.9° | 179.9° |
| C4 | C1 | C2 | H2 | 179.7° | 180.0° |
| C2 | C3 | C6 | H3 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 1.8° | 0.0° |
| C2 | C3 | C6 | C7 | 179.1° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C3 | C6 | C5 | C4 | 0.7° | 0.1° |
| C3 | C6 | C5 | C7 | 179.2° | 180.0° |
| C3 | C6 | C5 | C8 | 177.2° | 180.0° |
| C3 | C6 | C7 | C9 | 177.8° | 180.0° |
| C3 | C6 | C7 | N23 | 51.4° | 60.9° |
| C6 | C3 | C2 | H2 | 178.7° | 180.0° |
| C3 | C6 | C7 | H7 | 58.7° | 60.9° |
| C4 | C5 | C6 | C8 | 177.9° | 179.9° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C8 | C9 | 179.3° | 180.0° |
| C4 | C5 | C8 | C13 | 0.5° | 0.1° |
| C5 | C4 | C1 | H1 | 178.7° | 179.7° |
| C5 | C6 | C7 | C9 | 1.4° | 0.0° |
| C5 | C6 | C7 | N23 | 127.8° | 119.1° |
| C6 | C5 | C8 | C9 | 2.0° | 0.1° |
| C6 | C5 | C8 | C13 | 176.8° | 180.0° |
| C6 | C5 | C4 | H4 | 179.2° | 180.0° |
| C5 | C6 | C3 | H3 | 178.2° | 180.0° |
| C5 | C6 | C7 | H7 | 122.1° | 119.2° |
| C8 | C5 | C6 | C7 | 2.1° | 0.1° |
| C5 | C8 | C9 | C7 | 1.2° | 0.1° |
| C5 | C8 | C9 | C13 | 179.0° | 179.9° |
| C5 | C8 | C9 | C10 | 179.2° | 179.9° |
| C5 | C8 | C13 | C12 | 178.1° | 179.9° |
| C5 | C8 | C13 | C14 | 3.1° | 0.0° |
| C8 | C5 | C4 | H4 | 2.1° | 0.1° |
| C6 | C7 | C9 | N23 | 133.5° | 119.1° |
| C6 | C7 | C9 | H7 | 114.3° | 119.2° |
| C6 | C7 | N23 | H7 | 111.7° | 121.7° |
| C6 | C7 | C9 | C8 | 0.2° | 0.1° |
| C6 | C7 | C9 | C10 | 177.6° | 180.0° |
| C6 | C7 | N23 | C24 | 101.1° | 86.4° |
| C7 | C6 | C3 | H3 | 0.8° | 0.1° |
| C6 | C7 | N23 | H23 | 78.9° | 93.5° |
| C9 | C7 | N23 | H7 | 123.1° | 121.7° |
| C7 | C9 | C8 | C10 | 178.0° | 179.9° |
| C7 | C9 | C8 | C13 | 177.8° | 180.0° |
| C7 | C9 | C10 | C11 | 176.9° | 180.0° |
| C9 | C7 | N23 | C24 | 133.7° | 157.0° |
| C9 | C7 | N23 | H23 | 46.3° | 23.1° |
| C7 | C9 | C10 | H10 | 3.1° | 0.1° |
| N23 | C7 | C9 | C8 | 133.7° | 119.2° |
| N23 | C7 | C9 | C10 | 44.1° | 60.9° |
| C7 | N23 | C24 | H23 | 180.0° | 180.0° |
| C7 | N23 | C24 | C25 | 176.6° | 180.0° |
| C7 | N23 | C24 | O26 | 2.0° | 0.1° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C9 | C8 | C13 | C12 | 0.7° | 0.0° |
| C9 | C8 | C13 | C14 | 178.2° | 179.9° |
| C8 | C9 | C7 | H7 | 114.1° | 119.1° |
| C8 | C9 | C10 | H10 | 179.3° | 180.0° |
| C13 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C13 | C12 | C11 | 0.9° | 0.0° |
| C8 | C13 | C12 | C14 | 178.9° | 179.9° |
| C8 | C13 | C14 | N15 | 46.1° | 30.7° |
| C8 | C13 | C14 | N16 | 132.4° | 149.0° |
| C8 | C13 | C12 | H12 | 179.1° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C9 | C7 | H7 | 68.1° | 60.8° |
| C9 | C10 | C11 | H11 | 179.5° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 178.0° | 179.9° |
| C12 | C11 | C10 | H10 | 179.6° | 180.0° |
| C12 | C13 | C14 | N15 | 132.8° | 149.2° |
| C12 | C13 | C14 | N16 | 48.7° | 31.1° |
| C13 | C12 | C11 | H11 | 179.6° | 179.9° |
| C13 | C14 | N15 | N16 | 178.6° | 179.7° |
| C13 | C14 | N15 | C18 | 177.9° | 180.0° |
| C13 | C14 | N16 | C17 | 178.1° | 180.0° |
| C14 | C13 | C12 | H12 | 2.0° | 0.1° |
| C13 | C14 | N16 | H16 | 1.9° | 0.0° |
| N15 | C14 | N16 | C17 | 3.1° | 0.3° |
| C14 | N15 | C18 | C17 | 2.3° | 0.2° |
| C14 | N15 | C18 | C19 | 178.1° | 180.0° |
| N15 | C14 | N16 | H16 | 176.9° | 179.7° |
| N16 | C14 | N15 | C18 | 3.5° | 0.3° |
| C14 | N16 | C17 | H16 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 1.5° | 0.2° |
| C14 | N16 | C17 | C22 | 178.4° | 180.0° |
| N15 | C18 | C17 | N16 | 0.5° | 0.0° |
| N15 | C18 | C17 | C19 | 179.6° | 179.9° |
| N15 | C18 | C17 | C22 | 179.6° | 179.8° |
| N15 | C18 | C19 | C20 | 178.2° | 180.0° |
| N15 | C18 | C19 | H19 | 1.8° | 0.1° |
| N16 | C17 | C18 | C22 | 179.9° | 179.8° |
| N16 | C17 | C18 | C19 | 179.9° | 179.8° |
| N16 | C17 | C22 | N21 | 179.0° | 179.8° |
| N16 | C17 | C22 | H22 | 1.0° | 0.1° |
| C17 | C18 | C19 | C20 | 2.3° | 0.2° |
| C18 | C17 | C22 | N21 | 0.9° | 0.4° |
| C18 | C17 | N16 | H16 | 178.5° | 179.8° |
| C18 | C17 | C22 | H22 | 179.1° | 179.9° |
| C17 | C18 | C19 | H19 | 177.7° | 179.9° |
| C22 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C22 | N21 | C20 | 0.7° | 0.6° |
| C17 | C22 | N21 | H22 | 180.0° | 179.7° |
| C22 | C17 | N16 | H16 | 1.6° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 4.1° | 0.0° |
| C18 | C19 | C20 | H20 | 175.9° | 179.9° |
| C19 | C20 | N21 | H20 | 180.0° | 179.9° |
| C19 | C20 | N21 | C22 | 3.4° | 0.5° |
| C20 | N21 | C22 | H22 | 179.3° | 179.6° |
| N21 | C20 | C19 | H19 | 175.9° | 179.9° |
| C22 | N21 | C20 | H20 | 176.6° | 179.7° |
| N23 | C24 | C25 | O26 | 178.5° | 179.9° |
| N23 | C24 | C25 | C27 | 147.5° | 180.0° |
| N23 | C24 | C25 | C40 | 27.8° | 0.4° |
| C24 | N23 | C7 | H7 | 10.6° | 35.3° |
| C24 | C25 | C27 | C40 | 175.3° | 179.7° |
| C24 | C25 | C27 | C28 | 176.8° | 180.0° |
| C24 | C25 | C40 | C60 | 177.3° | 179.9° |
| C25 | C24 | N23 | H23 | 3.4° | 0.1° |
| C24 | C25 | C27 | H27 | 3.2° | 0.1° |
| C24 | C25 | C40 | H40 | 2.8° | 0.0° |
| O26 | C24 | C25 | C27 | 31.0° | 0.1° |
| O26 | C24 | C25 | C40 | 153.6° | 179.7° |
| O26 | C24 | N23 | H23 | 178.0° | 180.0° |
| C25 | C27 | C28 | H27 | 180.0° | 179.9° |
| C25 | C27 | C28 | N30 | 0.1° | 0.0° |
| C27 | C25 | C40 | C60 | 2.2° | 0.3° |
| C27 | C25 | C40 | H40 | 177.8° | 179.7° |
| C25 | C27 | C28 | H28 | 179.9° | 180.0° |
| C40 | C25 | C27 | C28 | 1.5° | 0.3° |
| C25 | C40 | C60 | H40 | 180.0° | 180.0° |
| C25 | C40 | C60 | N30 | 1.4° | 0.0° |
| C40 | C25 | C27 | H27 | 178.5° | 179.8° |
| C25 | C40 | C60 | H60 | 178.6° | 180.0° |
| C27 | C28 | N30 | H28 | 180.0° | 180.0° |
| C27 | C28 | N30 | C60 | 0.9° | 0.3° |
| C28 | N30 | C60 | C40 | 0.1° | 0.3° |
| N30 | C28 | C27 | H27 | 179.9° | 180.0° |
| C28 | N30 | C60 | H60 | 179.9° | 179.7° |
| C40 | C60 | N30 | H60 | 180.0° | 180.0° |
| N30 | C60 | C40 | H40 | 178.6° | 180.0° |
| C60 | N30 | C28 | H28 | 179.1° | 179.7° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H1 | C1 | C4 | H4 | 1.3° | 0.3° |
| H2 | C2 | C3 | H3 | 1.3° | 0.0° |
| H7 | C7 | N23 | H23 | 169.4° | 144.8° |
| H10 | C10 | C11 | H11 | 0.5° | 0.1° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| H19 | C19 | C20 | H20 | 4.1° | 0.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| H40 | C40 | C60 | H60 | 1.4° | 0.0° |
