YK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | N23 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | N23 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C1 | sing | 1.48Å | 1.48Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.49Å | |
| C17 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | N11 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | N12 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.48Å | 1.48Å | Aromatic |
| C5 | N11 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | N12 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C30 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C30 | sing | 1.48Å | 1.48Å | |
| C9 | O16 | doub | 1.21Å | 1.24Å | |
| C2 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C15 | C8 | 120.7° | 120.4° |
| C15 | C19 | C14 | 120.6° | 120.3° |
| C19 | C15 | H15 | 119.6° | 119.8° |
| C15 | C19 | H19 | 119.7° | 119.8° |
| C15 | C8 | C3 | 119.5° | 120.0° |
| C8 | C15 | H15 | 119.7° | 119.8° |
| C15 | C8 | H8 | 120.3° | 120.0° |
| C19 | C14 | C7 | 119.5° | 119.8° |
| C14 | C19 | H19 | 119.7° | 119.8° |
| C19 | C14 | H14 | 120.3° | 120.1° |
| C8 | C3 | C7 | 119.6° | 119.5° |
| C8 | C3 | C1 | 132.1° | 131.9° |
| C3 | C8 | H8 | 120.3° | 120.0° |
| C14 | C7 | C3 | 120.1° | 119.9° |
| C14 | C7 | C9 | 130.4° | 132.3° |
| C7 | C14 | H14 | 120.3° | 120.1° |
| C22 | C20 | C17 | 116.6° | 118.9° |
| C20 | C22 | N23 | 123.7° | 121.3° |
| C22 | C20 | H20 | 121.7° | 120.6° |
| C20 | C22 | H22 | 118.2° | 119.4° |
| C20 | C17 | C18 | 122.1° | 118.6° |
| C20 | C17 | N11 | 132.6° | 135.1° |
| C17 | C20 | H20 | 121.7° | 120.6° |
| C22 | N23 | C21 | 118.0° | 122.4° |
| N23 | C22 | H22 | 118.2° | 119.4° |
| C18 | C21 | N23 | 124.4° | 120.2° |
| C21 | C18 | C17 | 115.3° | 118.6° |
| C21 | C18 | N12 | 134.7° | 134.3° |
| C18 | C21 | H21 | 117.8° | 119.9° |
| N23 | C21 | H21 | 117.8° | 119.9° |
| C7 | C3 | C1 | 108.3° | 108.6° |
| C3 | C7 | C9 | 109.4° | 107.8° |
| C3 | C1 | C2 | 135.3° | 131.8° |
| C3 | C1 | C30 | 107.9° | 108.7° |
| C7 | C9 | C30 | 105.2° | 107.0° |
| C7 | C9 | O16 | 127.5° | 126.5° |
| C18 | C17 | N11 | 105.4° | 106.3° |
| C17 | C18 | N12 | 110.0° | 107.1° |
| C17 | N11 | C5 | 107.0° | 107.2° |
| C17 | N11 | H11 | 126.5° | 126.4° |
| C18 | N12 | C5 | 104.9° | 109.6° |
| C2 | C5 | N11 | 123.3° | 125.1° |
| C2 | C5 | N12 | 124.1° | 125.1° |
| C5 | C2 | C1 | 122.5° | 120.2° |
| C5 | C2 | C6 | 117.2° | 120.2° |
| N11 | C5 | N12 | 112.6° | 109.8° |
| C5 | N11 | H11 | 126.5° | 126.3° |
| C2 | C1 | C30 | 116.6° | 119.5° |
| C1 | C2 | C6 | 120.3° | 119.7° |
| C1 | C30 | C9 | 109.2° | 107.8° |
| C1 | C30 | C10 | 122.7° | 119.9° |
| C30 | C9 | O16 | 127.3° | 126.5° |
| C9 | C30 | C10 | 128.1° | 132.2° |
| C2 | C6 | C13 | 121.1° | 120.3° |
| C2 | C6 | H6 | 119.4° | 119.8° |
| C6 | C13 | C10 | 120.0° | 120.4° |
| C13 | C6 | H6 | 119.4° | 119.8° |
| C6 | C13 | H13 | 120.0° | 119.8° |
| C13 | C10 | C30 | 119.3° | 120.2° |
| C10 | C13 | H13 | 120.0° | 119.8° |
| C13 | C10 | H10 | 120.4° | 119.8° |
| C30 | C10 | H10 | 120.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C15 | C8 | H15 | 180.0° | 179.8° |
| C15 | C19 | C14 | H19 | 180.0° | 179.9° |
| C19 | C15 | C8 | C3 | 1.0° | 0.1° |
| C15 | C19 | C14 | C7 | 0.1° | 0.0° |
| C19 | C15 | C8 | H8 | 179.0° | 180.0° |
| C15 | C19 | C14 | H14 | 179.9° | 180.0° |
| C8 | C15 | C19 | C14 | 1.4° | 0.0° |
| C15 | C8 | C3 | H8 | 180.0° | 179.9° |
| C15 | C8 | C3 | C7 | 0.7° | 0.1° |
| C15 | C8 | C3 | C1 | 176.3° | 180.0° |
| C8 | C15 | C19 | H19 | 178.6° | 179.9° |
| C19 | C14 | C7 | H14 | 180.0° | 180.0° |
| C19 | C14 | C7 | C3 | 1.6° | 0.0° |
| C19 | C14 | C7 | C9 | 176.4° | 180.0° |
| C14 | C19 | C15 | H15 | 178.6° | 179.8° |
| C8 | C3 | C7 | C14 | 2.1° | 0.1° |
| C8 | C3 | C7 | C1 | 176.6° | 179.9° |
| C8 | C3 | C7 | C9 | 176.3° | 180.0° |
| C8 | C3 | C1 | C2 | 0.4° | 0.1° |
| C8 | C3 | C1 | C30 | 175.8° | 180.0° |
| C3 | C8 | C15 | H15 | 179.0° | 179.7° |
| C14 | C7 | C3 | C9 | 178.4° | 180.0° |
| C14 | C7 | C3 | C1 | 178.6° | 180.0° |
| C14 | C7 | C9 | C30 | 178.3° | 180.0° |
| C14 | C7 | C9 | O16 | 2.1° | 0.0° |
| C7 | C14 | C19 | H19 | 179.9° | 180.0° |
| C22 | C20 | C17 | H20 | 180.0° | 179.7° |
| C20 | C22 | N23 | H22 | 180.0° | 180.0° |
| C20 | C22 | N23 | C21 | 0.5° | 0.0° |
| C22 | C20 | C17 | C18 | 0.8° | 0.1° |
| C22 | C20 | C17 | N11 | 178.1° | 180.0° |
| C17 | C20 | C22 | N23 | 0.3° | 0.0° |
| C20 | C17 | C18 | C21 | 1.4° | 0.1° |
| C20 | C17 | C18 | N11 | 179.2° | 180.0° |
| C20 | C17 | C18 | N12 | 179.6° | 180.0° |
| C20 | C17 | N11 | C5 | 180.0° | 180.0° |
| C17 | C20 | C22 | H22 | 179.8° | 180.0° |
| C20 | C17 | N11 | H11 | 0.0° | 0.0° |
| C22 | N23 | C21 | C18 | 0.3° | 0.0° |
| N23 | C22 | C20 | H20 | 179.7° | 179.7° |
| C22 | N23 | C21 | H21 | 179.7° | 180.0° |
| C18 | C21 | N23 | H21 | 180.0° | 180.0° |
| C21 | C18 | C17 | N12 | 178.9° | 179.9° |
| C21 | C18 | C17 | N11 | 177.7° | 180.0° |
| C21 | C18 | N12 | C5 | 177.7° | 180.0° |
| N23 | C21 | C18 | C17 | 1.2° | 0.0° |
| N23 | C21 | C18 | N12 | 179.8° | 179.9° |
| C21 | N23 | C22 | H22 | 179.5° | 179.9° |
| C7 | C3 | C1 | C2 | 175.6° | 180.0° |
| C7 | C3 | C1 | C30 | 0.2° | 0.1° |
| C3 | C7 | C9 | C30 | 0.2° | 0.0° |
| C3 | C7 | C9 | O16 | 179.8° | 180.0° |
| C7 | C3 | C8 | H8 | 179.3° | 180.0° |
| C3 | C7 | C14 | H14 | 178.3° | 180.0° |
| C1 | C3 | C7 | C9 | 0.2° | 0.1° |
| C3 | C1 | C2 | C5 | 5.5° | 0.0° |
| C3 | C1 | C2 | C30 | 175.0° | 179.9° |
| C3 | C1 | C30 | C9 | 0.1° | 0.1° |
| C3 | C1 | C2 | C6 | 175.3° | 180.0° |
| C3 | C1 | C30 | C10 | 177.2° | 180.0° |
| C1 | C3 | C8 | H8 | 3.7° | 0.1° |
| C7 | C9 | C30 | C1 | 0.0° | 0.0° |
| C7 | C9 | C30 | O16 | 179.6° | 180.0° |
| C7 | C9 | C30 | C10 | 177.2° | 180.0° |
| C9 | C7 | C14 | H14 | 3.6° | 0.1° |
| C18 | C17 | N11 | C5 | 1.0° | 0.0° |
| C17 | C18 | N12 | C5 | 0.9° | 0.0° |
| C18 | C17 | C20 | H20 | 179.2° | 179.7° |
| C17 | C18 | C21 | H21 | 178.8° | 180.0° |
| C18 | C17 | N11 | H11 | 179.0° | 179.9° |
| N11 | C17 | C18 | N12 | 1.2° | 0.0° |
| C17 | N11 | C5 | C2 | 178.0° | 180.0° |
| C17 | N11 | C5 | H11 | 180.0° | 180.0° |
| C17 | N11 | C5 | N12 | 0.5° | 0.0° |
| N11 | C17 | C20 | H20 | 1.8° | 0.3° |
| C18 | N12 | C5 | C2 | 177.3° | 180.0° |
| C18 | N12 | C5 | N11 | 0.3° | 0.0° |
| N12 | C18 | C21 | H21 | 0.2° | 0.0° |
| C2 | C5 | N11 | N12 | 177.6° | 180.0° |
| C5 | C2 | C1 | C6 | 179.3° | 179.9° |
| C5 | C2 | C1 | C30 | 179.5° | 179.9° |
| C5 | C2 | C6 | C13 | 179.6° | 180.0° |
| C2 | C5 | N11 | H11 | 2.0° | 0.1° |
| C5 | C2 | C6 | H6 | 0.4° | 0.0° |
| N11 | C5 | C2 | C1 | 135.3° | 161.4° |
| N11 | C5 | C2 | C6 | 45.4° | 18.5° |
| N12 | C5 | C2 | C1 | 47.4° | 18.6° |
| N12 | C5 | C2 | C6 | 131.9° | 161.5° |
| N12 | C5 | N11 | H11 | 179.5° | 180.0° |
| C2 | C1 | C30 | C9 | 176.4° | 180.0° |
| C1 | C2 | C6 | C13 | 0.3° | 0.1° |
| C2 | C1 | C30 | C10 | 0.9° | 0.1° |
| C1 | C2 | C6 | H6 | 179.7° | 180.0° |
| C1 | C30 | C9 | C10 | 177.1° | 179.9° |
| C1 | C30 | C9 | O16 | 179.6° | 180.0° |
| C30 | C1 | C2 | C6 | 0.2° | 0.1° |
| C1 | C30 | C10 | C13 | 1.6° | 0.0° |
| C1 | C30 | C10 | H10 | 178.4° | 180.0° |
| C9 | C30 | C10 | C13 | 175.2° | 179.9° |
| C9 | C30 | C10 | H10 | 4.8° | 0.0° |
| O16 | C9 | C30 | C10 | 3.2° | 0.1° |
| C2 | C6 | C13 | H6 | 180.0° | 179.9° |
| C2 | C6 | C13 | C10 | 1.0° | 0.0° |
| C2 | C6 | C13 | H13 | 179.0° | 180.0° |
| C6 | C13 | C10 | H13 | 180.0° | 180.0° |
| C6 | C13 | C10 | C30 | 1.6° | 0.0° |
| C6 | C13 | C10 | H10 | 178.3° | 180.0° |
| C13 | C10 | C30 | H10 | 180.0° | 180.0° |
| C10 | C13 | C6 | H6 | 178.9° | 180.0° |
| C30 | C10 | C13 | H13 | 178.4° | 180.0° |
| H15 | C15 | C19 | H19 | 1.4° | 0.3° |
| H15 | C15 | C8 | H8 | 1.0° | 0.2° |
| H19 | C19 | C14 | H14 | 0.1° | 0.0° |
| H20 | C20 | C22 | H22 | 0.3° | 0.2° |
| H6 | C6 | C13 | H13 | 1.1° | 0.1° |
| H13 | C13 | C10 | H10 | 1.7° | 0.0° |
