Y95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C14 | doub | 1.36Å | 1.42Å | Aromatic |
| N29 | C27 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C8 | sing | 1.42Å | 1.48Å | Aromatic |
| C14 | C8 | sing | 1.41Å | 1.35Å | Aromatic |
| O26 | C24 | doub | 1.22Å | 1.22Å | |
| C12 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C27 | O28 | doub | 1.21Å | 1.22Å | |
| C27 | N25 | sing | 1.35Å | 1.34Å | |
| C8 | C5 | doub | 1.40Å | 1.48Å | Aromatic |
| O7 | C1 | doub | 1.22Å | 1.22Å | |
| C24 | N25 | sing | 1.35Å | 1.33Å | |
| C24 | N01 | sing | 1.35Å | 1.28Å | |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N01 | C19 | sing | 1.40Å | 1.31Å | |
| C13 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C1 | C3 | sing | 1.48Å | 1.50Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| C19 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C10 | doub | 1.40Å | 1.47Å | Aromatic |
| C21 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C16 | sing | 1.51Å | 1.49Å | |
| C6 | N2 | sing | 1.46Å | 1.44Å | |
| C6 | C01 | sing | 1.53Å | 1.55Å | |
| N29 | H1 | sing | 0.97Å | 1.00Å | |
| N29 | H2 | sing | 0.97Å | 1.00Å | |
| N25 | H3 | sing | 0.97Å | 1.00Å | |
| N01 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | 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) |
| C18 | C22 | C20 | 117.9° | 121.0° |
| C22 | C18 | C11 | 119.7° | 119.6° |
| C22 | C18 | H19 | 120.1° | 120.1° |
| C18 | C22 | H20 | 121.1° | 119.5° |
| C22 | C20 | C14 | 123.6° | 121.0° |
| C20 | C22 | H20 | 121.0° | 119.5° |
| C22 | C20 | H21 | 118.2° | 119.5° |
| C18 | C11 | C12 | 119.8° | 121.3° |
| C18 | C11 | C8 | 121.5° | 119.4° |
| C11 | C18 | H19 | 120.2° | 120.2° |
| C20 | C14 | C8 | 119.9° | 119.6° |
| C14 | C20 | H21 | 118.2° | 119.5° |
| C20 | C14 | H22 | 120.0° | 120.2° |
| N29 | C27 | O28 | 119.6° | 120.0° |
| N29 | C27 | N25 | 122.1° | 120.0° |
| C27 | N29 | H1 | 120.0° | 120.0° |
| C27 | N29 | H2 | 120.0° | 120.0° |
| C12 | C11 | C8 | 118.7° | 119.3° |
| C11 | C12 | C9 | 121.4° | 119.7° |
| C11 | C12 | H16 | 119.3° | 120.1° |
| C11 | C8 | C14 | 117.5° | 119.3° |
| C11 | C8 | C5 | 118.1° | 119.4° |
| C14 | C8 | C5 | 124.4° | 121.3° |
| C8 | C14 | H22 | 120.1° | 120.2° |
| O26 | C24 | N25 | 128.5° | 120.0° |
| O26 | C24 | N01 | 122.4° | 120.0° |
| C12 | C9 | C4 | 120.9° | 120.9° |
| C9 | C12 | H16 | 119.3° | 120.2° |
| C12 | C9 | H17 | 119.5° | 119.5° |
| O28 | C27 | N25 | 118.2° | 120.0° |
| C27 | N25 | C24 | 126.8° | 119.9° |
| C27 | N25 | H3 | 116.6° | 120.0° |
| C8 | C5 | C4 | 118.4° | 119.6° |
| C8 | C5 | C6 | 123.6° | 120.2° |
| O7 | C1 | C3 | 120.5° | 120.0° |
| O7 | C1 | N2 | 122.3° | 120.0° |
| N25 | C24 | N01 | 109.0° | 120.0° |
| C24 | N25 | H3 | 116.6° | 120.0° |
| C24 | N01 | C19 | 131.4° | 120.0° |
| C24 | N01 | H4 | 114.3° | 120.0° |
| C9 | C4 | C5 | 122.4° | 121.0° |
| C4 | C9 | H17 | 119.5° | 119.5° |
| C9 | C4 | H18 | 118.7° | 119.5° |
| N01 | C19 | C13 | 126.2° | 120.0° |
| N01 | C19 | C21 | 110.4° | 120.0° |
| C19 | N01 | H4 | 114.3° | 120.0° |
| C19 | C13 | C3 | 117.7° | 119.8° |
| C13 | C19 | C21 | 122.9° | 120.0° |
| C19 | C13 | H5 | 121.2° | 120.1° |
| C13 | C3 | C1 | 121.9° | 120.1° |
| C13 | C3 | C10 | 119.7° | 119.8° |
| C3 | C13 | H5 | 121.1° | 120.2° |
| C4 | C5 | C6 | 118.0° | 120.2° |
| C5 | C4 | H18 | 118.8° | 119.5° |
| C5 | C6 | N2 | 109.3° | 109.5° |
| C5 | C6 | C01 | 112.2° | 109.4° |
| C5 | C6 | H12 | 107.9° | 109.5° |
| C3 | C1 | N2 | 117.2° | 120.0° |
| C1 | C3 | C10 | 118.4° | 120.1° |
| C1 | N2 | C6 | 123.2° | 120.0° |
| C1 | N2 | H11 | 118.4° | 120.0° |
| C19 | C21 | C17 | 119.5° | 120.2° |
| C19 | C21 | H10 | 120.2° | 119.9° |
| C3 | C10 | C17 | 119.6° | 120.0° |
| C3 | C10 | C16 | 119.1° | 120.0° |
| C21 | C17 | C10 | 120.4° | 120.2° |
| C21 | C17 | H9 | 119.8° | 119.9° |
| C17 | C21 | H10 | 120.3° | 119.9° |
| C17 | C10 | C16 | 121.2° | 120.0° |
| C10 | C17 | H9 | 119.8° | 119.9° |
| C10 | C16 | H6 | 109.5° | 109.4° |
| C10 | C16 | H7 | 109.5° | 109.5° |
| C10 | C16 | H8 | 109.5° | 109.5° |
| N2 | C6 | C01 | 111.5° | 109.4° |
| C6 | N2 | H11 | 118.4° | 119.9° |
| N2 | C6 | H12 | 108.5° | 109.5° |
| C01 | C6 | H12 | 107.2° | 109.4° |
| C6 | C01 | H13 | 109.5° | 109.5° |
| C6 | C01 | H14 | 109.5° | 109.5° |
| C6 | C01 | H15 | 109.4° | 109.5° |
| H1 | N29 | H2 | 120.0° | 120.0° |
| H6 | C16 | H7 | 109.5° | 109.4° |
| H6 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.5° |
| H13 | C01 | H15 | 109.5° | 109.4° |
| H14 | C01 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C22 | C20 | H20 | 180.0° | 180.0° |
| C22 | C18 | C11 | H19 | 180.0° | 180.0° |
| C18 | C22 | C20 | C14 | 0.1° | 0.1° |
| C22 | C18 | C11 | C12 | 179.6° | 179.9° |
| C22 | C18 | C11 | C8 | 0.0° | 0.0° |
| C18 | C22 | C20 | H21 | 179.9° | 180.0° |
| C20 | C22 | C18 | C11 | 0.1° | 0.0° |
| C22 | C20 | C14 | H21 | 180.0° | 179.9° |
| C22 | C20 | C14 | C8 | 0.1° | 0.1° |
| C20 | C22 | C18 | H19 | 179.9° | 180.0° |
| C22 | C20 | C14 | H22 | 179.9° | 180.0° |
| C18 | C11 | C12 | C8 | 179.6° | 179.9° |
| C18 | C11 | C8 | C14 | 0.1° | 0.0° |
| C18 | C11 | C12 | C9 | 179.9° | 180.0° |
| C18 | C11 | C8 | C5 | 180.0° | 180.0° |
| C18 | C11 | C12 | H16 | 0.1° | 0.0° |
| C11 | C18 | C22 | H20 | 179.9° | 180.0° |
| C20 | C14 | C8 | C11 | 0.0° | 0.0° |
| C20 | C14 | C8 | H22 | 180.0° | 179.9° |
| C20 | C14 | C8 | C5 | 179.9° | 180.0° |
| C14 | C20 | C22 | H20 | 179.9° | 179.9° |
| N29 | C27 | O28 | N25 | 175.9° | 179.7° |
| N29 | C27 | N25 | C24 | 2.7° | 179.7° |
| C27 | N29 | H1 | H2 | 180.0° | 180.0° |
| N29 | C27 | N25 | H3 | 177.3° | 0.3° |
| C12 | C11 | C8 | C14 | 179.7° | 180.0° |
| C11 | C12 | C9 | H16 | 180.0° | 179.9° |
| C12 | C11 | C8 | C5 | 0.4° | 0.1° |
| C11 | C12 | C9 | C4 | 0.8° | 0.1° |
| C11 | C12 | C9 | H17 | 179.2° | 180.0° |
| C12 | C11 | C18 | H19 | 0.4° | 0.0° |
| C11 | C8 | C14 | C5 | 179.9° | 180.0° |
| C8 | C11 | C12 | C9 | 0.2° | 0.1° |
| C11 | C8 | C5 | C4 | 0.4° | 0.0° |
| C11 | C8 | C5 | C6 | 180.0° | 179.7° |
| C8 | C11 | C12 | H16 | 179.8° | 180.0° |
| C8 | C11 | C18 | H19 | 180.0° | 180.0° |
| C11 | C8 | C14 | H22 | 180.0° | 179.9° |
| C14 | C8 | C5 | C4 | 179.5° | 180.0° |
| C14 | C8 | C5 | C6 | 0.1° | 0.3° |
| C8 | C14 | C20 | H21 | 179.9° | 180.0° |
| O26 | C24 | N25 | C27 | 5.8° | 0.0° |
| O26 | C24 | N25 | N01 | 175.8° | 180.0° |
| O26 | C24 | N01 | C19 | 0.6° | 5.0° |
| O26 | C24 | N25 | H3 | 174.2° | 180.0° |
| O26 | C24 | N01 | H4 | 179.4° | 174.9° |
| C12 | C9 | C4 | H17 | 180.0° | 179.9° |
| C12 | C9 | C4 | C5 | 1.6° | 0.1° |
| C12 | C9 | C4 | H18 | 178.4° | 179.7° |
| O28 | C27 | N25 | C24 | 173.2° | 0.0° |
| O28 | C27 | N29 | H1 | 0.0° | 0.0° |
| O28 | C27 | N29 | H2 | 180.0° | 180.0° |
| O28 | C27 | N25 | H3 | 6.8° | 180.0° |
| C27 | N25 | C24 | H3 | 180.0° | 180.0° |
| C27 | N25 | C24 | N01 | 170.0° | 180.0° |
| N25 | C27 | N29 | H1 | 175.8° | 179.7° |
| N25 | C27 | N29 | H2 | 4.3° | 0.2° |
| C8 | C5 | C4 | C9 | 1.4° | 0.1° |
| C8 | C5 | C4 | C6 | 179.6° | 179.7° |
| C8 | C5 | C6 | N2 | 114.9° | 152.8° |
| C8 | C5 | C6 | C01 | 120.8° | 87.3° |
| C8 | C5 | C6 | H12 | 2.9° | 32.7° |
| C8 | C5 | C4 | H18 | 178.6° | 179.7° |
| C5 | C8 | C14 | H22 | 0.1° | 0.1° |
| O7 | C1 | C3 | C13 | 103.0° | 176.3° |
| O7 | C1 | C3 | N2 | 179.8° | 180.0° |
| O7 | C1 | C3 | C10 | 74.5° | 3.7° |
| O7 | C1 | N2 | C6 | 0.2° | 0.0° |
| O7 | C1 | N2 | H11 | 179.8° | 179.9° |
| N25 | C24 | N01 | C19 | 175.5° | 175.0° |
| N25 | C24 | N01 | H4 | 4.5° | 5.1° |
| C24 | N01 | C19 | H4 | 180.0° | 179.9° |
| C24 | N01 | C19 | C13 | 26.5° | 35.5° |
| C24 | N01 | C19 | C21 | 145.6° | 144.7° |
| N01 | C24 | N25 | H3 | 10.0° | 0.0° |
| C9 | C4 | C5 | H18 | 180.0° | 179.6° |
| C9 | C4 | C5 | C6 | 179.0° | 179.7° |
| C4 | C9 | C12 | H16 | 179.2° | 180.0° |
| N01 | C19 | C13 | C21 | 171.2° | 179.8° |
| N01 | C19 | C13 | C3 | 176.9° | 180.0° |
| N01 | C19 | C21 | C17 | 177.3° | 179.7° |
| N01 | C19 | C13 | H5 | 3.1° | 0.0° |
| N01 | C19 | C21 | H10 | 2.7° | 0.0° |
| C19 | C13 | C3 | H5 | 180.0° | 180.0° |
| C19 | C13 | C3 | C1 | 178.8° | 180.0° |
| C19 | C13 | C3 | C10 | 3.8° | 0.0° |
| C13 | C19 | C21 | C17 | 4.9° | 0.5° |
| C13 | C19 | N01 | H4 | 153.5° | 144.4° |
| C13 | C19 | C21 | H10 | 175.1° | 179.8° |
| C13 | C3 | C1 | C10 | 177.5° | 180.0° |
| C13 | C3 | C1 | N2 | 77.2° | 3.7° |
| C3 | C13 | C19 | C21 | 5.8° | 0.2° |
| C13 | C3 | C10 | C17 | 1.1° | 0.0° |
| C13 | C3 | C10 | C16 | 179.2° | 180.0° |
| C4 | C5 | C6 | N2 | 64.7° | 27.0° |
| C4 | C5 | C6 | C01 | 59.6° | 93.0° |
| C4 | C5 | C6 | H12 | 177.5° | 147.1° |
| C5 | C4 | C9 | H17 | 178.4° | 180.0° |
| C5 | C6 | N2 | C1 | 83.6° | 159.0° |
| C5 | C6 | N2 | C01 | 124.7° | 120.0° |
| C5 | C6 | N2 | H12 | 117.5° | 120.1° |
| C5 | C6 | C01 | H12 | 118.3° | 120.0° |
| C5 | C6 | N2 | H11 | 96.4° | 20.9° |
| C5 | C6 | C01 | H13 | 180.0° | 60.0° |
| C5 | C6 | C01 | H14 | 60.0° | 60.0° |
| C5 | C6 | C01 | H15 | 60.0° | 180.0° |
| C6 | C5 | C4 | H18 | 1.0° | 0.0° |
| C1 | C3 | C10 | C17 | 178.7° | 179.9° |
| C1 | C3 | C10 | C16 | 1.7° | 0.0° |
| C3 | C1 | N2 | C6 | 179.6° | 180.0° |
| C1 | C3 | C13 | H5 | 1.2° | 0.0° |
| C3 | C1 | N2 | H11 | 0.5° | 0.1° |
| N2 | C1 | C3 | C10 | 105.3° | 176.3° |
| C1 | N2 | C6 | H11 | 180.0° | 179.9° |
| C1 | N2 | C6 | C01 | 151.7° | 81.0° |
| C1 | N2 | C6 | H12 | 33.9° | 38.9° |
| C19 | C21 | C17 | H10 | 180.0° | 179.8° |
| C19 | C21 | C17 | C10 | 1.9° | 0.5° |
| C21 | C19 | N01 | H4 | 34.4° | 35.4° |
| C21 | C19 | C13 | H5 | 174.2° | 179.8° |
| C19 | C21 | C17 | H9 | 178.1° | 179.8° |
| C3 | C10 | C17 | C21 | 0.2° | 0.3° |
| C3 | C10 | C17 | C16 | 179.6° | 179.9° |
| C10 | C3 | C13 | H5 | 176.2° | 180.0° |
| C3 | C10 | C16 | H6 | 89.8° | 82.6° |
| C3 | C10 | C16 | H7 | 150.1° | 157.4° |
| C3 | C10 | C16 | H8 | 30.2° | 37.4° |
| C3 | C10 | C17 | H9 | 179.8° | 180.0° |
| C21 | C17 | C10 | H9 | 180.0° | 179.7° |
| C21 | C17 | C10 | C16 | 179.8° | 179.8° |
| C17 | C10 | C16 | H6 | 89.8° | 97.4° |
| C17 | C10 | C16 | H7 | 30.2° | 22.5° |
| C17 | C10 | C16 | H8 | 150.2° | 142.6° |
| C10 | C17 | C21 | H10 | 178.1° | 179.7° |
| C10 | C16 | H6 | H7 | 120.0° | 120.0° |
| C10 | C16 | H6 | H8 | 120.0° | 120.0° |
| C10 | C16 | H7 | H8 | 120.0° | 120.0° |
| C16 | C10 | C17 | H9 | 0.2° | 0.0° |
| N2 | C6 | C01 | H12 | 118.6° | 120.0° |
| N2 | C6 | C01 | H13 | 56.9° | 180.0° |
| N2 | C6 | C01 | H14 | 177.0° | 60.0° |
| N2 | C6 | C01 | H15 | 63.1° | 60.0° |
| C01 | C6 | N2 | H11 | 28.3° | 99.1° |
| C6 | C01 | H13 | H14 | 120.0° | 120.0° |
| C6 | C01 | H13 | H15 | 120.0° | 120.0° |
| C6 | C01 | H14 | H15 | 120.0° | 120.0° |
| H6 | C16 | H7 | H8 | 120.0° | 120.0° |
| H9 | C17 | C21 | H10 | 1.9° | 0.0° |
| H11 | N2 | C6 | H12 | 146.2° | 141.0° |
| H12 | C6 | C01 | H13 | 61.7° | 60.0° |
| H12 | C6 | C01 | H14 | 58.3° | 180.0° |
| H12 | C6 | C01 | H15 | 178.3° | 60.0° |
| H13 | C01 | H14 | H15 | 120.0° | 120.0° |
| H16 | C12 | C9 | H17 | 0.8° | 0.0° |
| H17 | C9 | C4 | H18 | 1.6° | 0.3° |
| H19 | C18 | C22 | H20 | 0.0° | 0.0° |
| H20 | C22 | C20 | H21 | 0.1° | 0.0° |
| H21 | C20 | C14 | H22 | 0.1° | 0.1° |
