Y94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C8 | sing | 1.42Å | 1.47Å | Aromatic |
| C14 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C27 | N25 | sing | 1.46Å | 1.47Å | |
| C27 | C28 | sing | 1.51Å | 1.53Å | |
| N25 | C24 | sing | 1.35Å | 1.37Å | |
| C8 | C5 | doub | 1.41Å | 1.47Å | Aromatic |
| O7 | C1 | doub | 1.22Å | 1.22Å | |
| C24 | O26 | doub | 1.22Å | 1.21Å | |
| C24 | N01 | sing | 1.35Å | 1.31Å | |
| N01 | C19 | sing | 1.40Å | 1.34Å | |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.31Å | 1.34Å | |
| C13 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C3 | sing | 1.40Å | 1.36Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C1 | C3 | sing | 1.48Å | 1.48Å | |
| C1 | N2 | sing | 1.35Å | 1.35Å | |
| C3 | C10 | doub | 1.40Å | 1.47Å | Aromatic |
| C21 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C16 | sing | 1.51Å | 1.51Å | |
| C6 | N2 | sing | 1.46Å | 1.42Å | |
| C6 | C01 | sing | 1.53Å | 1.55Å | |
| N25 | H1 | sing | 0.97Å | 1.00Å | |
| C27 | H2 | sing | 1.09Å | 1.10Å | |
| C27 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| C29 | H5 | sing | 1.08Å | 1.08Å | |
| C29 | H6 | sing | 1.08Å | 1.08Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C01 | H16 | sing | 1.09Å | 1.10Å | |
| C01 | H17 | sing | 1.09Å | 1.10Å | |
| C01 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C22 | C20 | 118.8° | 121.0° |
| C22 | C18 | C11 | 119.6° | 119.6° |
| C18 | C22 | H21 | 120.6° | 119.5° |
| C22 | C18 | H22 | 120.2° | 120.2° |
| C22 | C20 | C14 | 123.4° | 121.0° |
| C22 | C20 | H20 | 118.3° | 119.5° |
| C20 | C22 | H21 | 120.6° | 119.5° |
| C18 | C11 | C12 | 120.1° | 121.3° |
| C18 | C11 | C8 | 120.5° | 119.4° |
| C11 | C18 | H22 | 120.2° | 120.2° |
| C20 | C14 | C8 | 118.9° | 119.6° |
| C20 | C14 | H19 | 120.5° | 120.2° |
| C14 | C20 | H20 | 118.3° | 119.5° |
| C12 | C11 | C8 | 119.4° | 119.4° |
| C11 | C12 | C9 | 121.7° | 119.6° |
| C11 | C12 | H23 | 119.2° | 120.2° |
| C11 | C8 | C14 | 118.8° | 119.4° |
| C11 | C8 | C5 | 117.6° | 119.3° |
| C14 | C8 | C5 | 123.6° | 121.3° |
| C8 | C14 | H19 | 120.6° | 120.2° |
| C12 | C9 | C4 | 119.8° | 121.0° |
| C9 | C12 | H23 | 119.1° | 120.2° |
| C12 | C9 | H24 | 120.1° | 119.5° |
| N25 | C27 | C28 | 111.6° | 109.4° |
| C27 | N25 | C24 | 126.1° | 119.9° |
| C27 | N25 | H1 | 116.9° | 120.0° |
| N25 | C27 | H2 | 109.0° | 109.5° |
| N25 | C27 | H3 | 109.0° | 109.5° |
| C27 | C28 | C29 | 122.4° | 120.0° |
| C28 | C27 | H2 | 108.9° | 109.5° |
| C28 | C27 | H3 | 108.9° | 109.5° |
| C27 | C28 | H4 | 118.8° | 120.0° |
| N25 | C24 | O26 | 125.2° | 120.1° |
| N25 | C24 | N01 | 112.9° | 120.0° |
| C24 | N25 | H1 | 117.0° | 120.0° |
| C8 | C5 | C4 | 118.5° | 119.7° |
| C8 | C5 | C6 | 122.3° | 120.2° |
| O7 | C1 | C3 | 114.4° | 120.0° |
| O7 | C1 | N2 | 125.7° | 120.0° |
| O26 | C24 | N01 | 121.9° | 120.0° |
| C24 | N01 | C19 | 135.8° | 120.0° |
| C24 | N01 | H7 | 112.1° | 120.0° |
| N01 | C19 | C13 | 108.5° | 119.9° |
| N01 | C19 | C21 | 130.3° | 120.0° |
| C19 | N01 | H7 | 112.1° | 120.0° |
| C9 | C4 | C5 | 123.0° | 121.0° |
| C4 | C9 | H24 | 120.1° | 119.5° |
| C9 | C4 | H25 | 118.5° | 119.5° |
| C29 | C28 | H4 | 118.8° | 120.0° |
| C28 | C29 | H5 | 120.0° | 120.0° |
| C28 | C29 | H6 | 120.0° | 120.0° |
| C19 | C13 | C3 | 120.6° | 119.8° |
| C13 | C19 | C21 | 121.2° | 120.0° |
| C19 | C13 | H8 | 119.7° | 120.2° |
| C13 | C3 | C1 | 118.7° | 120.1° |
| C13 | C3 | C10 | 119.8° | 119.8° |
| C3 | C13 | H8 | 119.7° | 120.0° |
| C19 | C21 | C17 | 119.3° | 120.2° |
| C19 | C21 | H9 | 120.4° | 119.9° |
| C4 | C5 | C6 | 119.1° | 120.2° |
| C5 | C4 | H25 | 118.5° | 119.5° |
| C5 | C6 | N2 | 108.8° | 109.5° |
| C5 | C6 | C01 | 112.0° | 109.5° |
| C5 | C6 | H15 | 108.2° | 109.5° |
| C3 | C1 | N2 | 119.9° | 120.0° |
| C1 | C3 | C10 | 121.4° | 120.1° |
| C1 | N2 | C6 | 121.9° | 120.0° |
| C1 | N2 | H14 | 119.0° | 120.0° |
| C3 | C10 | C17 | 118.7° | 120.0° |
| C3 | C10 | C16 | 117.2° | 120.0° |
| C21 | C17 | C10 | 120.4° | 120.2° |
| C17 | C21 | H9 | 120.4° | 119.9° |
| C21 | C17 | H10 | 119.8° | 119.9° |
| C17 | C10 | C16 | 124.1° | 120.0° |
| C10 | C17 | H10 | 119.8° | 119.9° |
| C10 | C16 | H11 | 109.5° | 109.5° |
| C10 | C16 | H12 | 109.5° | 109.5° |
| C10 | C16 | H13 | 109.4° | 109.5° |
| N2 | C6 | C01 | 111.0° | 109.4° |
| C6 | N2 | H14 | 119.1° | 120.0° |
| N2 | C6 | H15 | 109.2° | 109.5° |
| C01 | C6 | H15 | 107.5° | 109.5° |
| C6 | C01 | H16 | 109.5° | 109.5° |
| C6 | C01 | H17 | 109.5° | 109.5° |
| C6 | C01 | H18 | 109.5° | 109.5° |
| H2 | C27 | H3 | 109.5° | 109.5° |
| H5 | C29 | H6 | 120.0° | 120.0° |
| H11 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H16 | C01 | H17 | 109.4° | 109.5° |
| H16 | C01 | H18 | 109.5° | 109.4° |
| H17 | C01 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C22 | C20 | H21 | 180.0° | 180.0° |
| C22 | C18 | C11 | H22 | 180.0° | 179.9° |
| C18 | C22 | C20 | C14 | 0.0° | 0.0° |
| C22 | C18 | C11 | C12 | 179.7° | 180.0° |
| C22 | C18 | C11 | C8 | 1.1° | 0.1° |
| C18 | C22 | C20 | H20 | 180.0° | 179.9° |
| C20 | C22 | C18 | C11 | 0.4° | 0.0° |
| C22 | C20 | C14 | H20 | 180.0° | 179.9° |
| C22 | C20 | C14 | C8 | 0.2° | 0.0° |
| C22 | C20 | C14 | H19 | 179.7° | 180.0° |
| C20 | C22 | C18 | H22 | 179.6° | 180.0° |
| C18 | C11 | C12 | C8 | 179.2° | 180.0° |
| C18 | C11 | C8 | C14 | 1.3° | 0.0° |
| C18 | C11 | C12 | C9 | 179.4° | 180.0° |
| C18 | C11 | C8 | C5 | 177.6° | 180.0° |
| C11 | C18 | C22 | H21 | 179.6° | 180.0° |
| C18 | C11 | C12 | H23 | 0.6° | 0.0° |
| C20 | C14 | C8 | C11 | 0.9° | 0.0° |
| C20 | C14 | C8 | H19 | 180.0° | 180.0° |
| C20 | C14 | C8 | C5 | 178.0° | 180.0° |
| C14 | C20 | C22 | H21 | 179.9° | 180.0° |
| C12 | C11 | C8 | C14 | 179.5° | 180.0° |
| C11 | C12 | C9 | H23 | 180.0° | 180.0° |
| C12 | C11 | C8 | C5 | 1.6° | 0.0° |
| C11 | C12 | C9 | C4 | 1.6° | 0.0° |
| C12 | C11 | C18 | H22 | 0.2° | 0.0° |
| C11 | C12 | C9 | H24 | 178.4° | 180.0° |
| C11 | C8 | C14 | C5 | 178.9° | 180.0° |
| C8 | C11 | C12 | C9 | 0.2° | 0.0° |
| C11 | C8 | C5 | C4 | 1.9° | 0.0° |
| C11 | C8 | C5 | C6 | 179.0° | 179.7° |
| C11 | C8 | C14 | H19 | 179.1° | 180.0° |
| C8 | C11 | C18 | H22 | 179.0° | 180.0° |
| C8 | C11 | C12 | H23 | 179.8° | 180.0° |
| C14 | C8 | C5 | C4 | 179.2° | 180.0° |
| C14 | C8 | C5 | C6 | 2.1° | 0.2° |
| C8 | C14 | C20 | H20 | 179.8° | 179.9° |
| C12 | C9 | C4 | H24 | 180.0° | 180.0° |
| C12 | C9 | C4 | C5 | 1.3° | 0.0° |
| C12 | C9 | C4 | H25 | 178.7° | 179.7° |
| N25 | C27 | C28 | H2 | 120.3° | 120.0° |
| N25 | C27 | C28 | H3 | 120.3° | 120.1° |
| C27 | N25 | C24 | H1 | 180.0° | 179.9° |
| C27 | N25 | C24 | O26 | 10.2° | 0.0° |
| C27 | N25 | C24 | N01 | 166.5° | 179.7° |
| N25 | C27 | C28 | C29 | 105.9° | 125.0° |
| N25 | C27 | H2 | H3 | 119.1° | 120.1° |
| N25 | C27 | C28 | H4 | 74.1° | 55.0° |
| C28 | C27 | N25 | C24 | 89.4° | 180.0° |
| C27 | C28 | C29 | H4 | 180.0° | 179.9° |
| C28 | C27 | N25 | H1 | 90.7° | 0.0° |
| C28 | C27 | H2 | H3 | 119.0° | 120.0° |
| C27 | C28 | C29 | H5 | 180.0° | 180.0° |
| C27 | C28 | C29 | H6 | 0.0° | 0.1° |
| N25 | C24 | O26 | N01 | 176.4° | 179.7° |
| N25 | C24 | N01 | C19 | 179.7° | 174.7° |
| C24 | N25 | C27 | H2 | 150.3° | 60.1° |
| C24 | N25 | C27 | H3 | 30.9° | 60.0° |
| N25 | C24 | N01 | H7 | 0.3° | 5.2° |
| C8 | C5 | C4 | C9 | 0.5° | 0.0° |
| C8 | C5 | C4 | C6 | 177.2° | 179.7° |
| C8 | C5 | C6 | N2 | 116.6° | 152.8° |
| C8 | C5 | C6 | C01 | 120.3° | 87.2° |
| C8 | C5 | C6 | H15 | 2.0° | 32.8° |
| C5 | C8 | C14 | H19 | 2.0° | 0.0° |
| C8 | C5 | C4 | H25 | 179.5° | 179.7° |
| O7 | C1 | C3 | C13 | 100.3° | 176.4° |
| O7 | C1 | C3 | N2 | 179.3° | 180.0° |
| O7 | C1 | C3 | C10 | 76.8° | 3.6° |
| O7 | C1 | N2 | C6 | 0.2° | 0.0° |
| O7 | C1 | N2 | H14 | 179.8° | 180.0° |
| O26 | C24 | N01 | C19 | 3.5° | 5.1° |
| O26 | C24 | N25 | H1 | 169.8° | 180.0° |
| O26 | C24 | N01 | H7 | 176.5° | 175.1° |
| C24 | N01 | C19 | H7 | 180.0° | 179.9° |
| C24 | N01 | C19 | C13 | 166.9° | 35.6° |
| C24 | N01 | C19 | C21 | 11.0° | 144.7° |
| N01 | C24 | N25 | H1 | 13.5° | 0.2° |
| N01 | C19 | C13 | C21 | 178.2° | 179.7° |
| N01 | C19 | C13 | C3 | 178.8° | 179.9° |
| N01 | C19 | C21 | C17 | 178.0° | 180.0° |
| N01 | C19 | C13 | H8 | 1.2° | 0.0° |
| N01 | C19 | C21 | H9 | 2.0° | 0.0° |
| C9 | C4 | C5 | H25 | 180.0° | 179.7° |
| C9 | C4 | C5 | C6 | 177.7° | 179.7° |
| C4 | C9 | C12 | H23 | 178.4° | 180.0° |
| C29 | C28 | C27 | H2 | 14.4° | 5.1° |
| C29 | C28 | C27 | H3 | 133.8° | 114.9° |
| C28 | C29 | H5 | H6 | 180.0° | 179.9° |
| C19 | C13 | C3 | H8 | 180.0° | 180.0° |
| C19 | C13 | C3 | C1 | 178.8° | 180.0° |
| C19 | C13 | C3 | C10 | 1.6° | 0.1° |
| C13 | C19 | C21 | C17 | 0.3° | 0.2° |
| C13 | C19 | N01 | H7 | 13.1° | 144.5° |
| C13 | C19 | C21 | H9 | 179.8° | 179.7° |
| C3 | C13 | C19 | C21 | 0.6° | 0.2° |
| C13 | C3 | C1 | C10 | 177.1° | 180.0° |
| C13 | C3 | C1 | N2 | 79.0° | 3.6° |
| C13 | C3 | C10 | C17 | 2.2° | 0.3° |
| C13 | C3 | C10 | C16 | 179.5° | 180.0° |
| C19 | C21 | C17 | H9 | 180.0° | 180.0° |
| C19 | C21 | C17 | C10 | 1.0° | 0.0° |
| C21 | C19 | N01 | H7 | 168.9° | 35.2° |
| C21 | C19 | C13 | H8 | 179.4° | 179.8° |
| C19 | C21 | C17 | H10 | 179.0° | 180.0° |
| C4 | C5 | C6 | N2 | 66.3° | 26.9° |
| C4 | C5 | C6 | C01 | 56.8° | 93.1° |
| C4 | C5 | C6 | H15 | 175.2° | 146.9° |
| C5 | C4 | C9 | H24 | 178.7° | 180.0° |
| C5 | C6 | N2 | C1 | 83.6° | 159.0° |
| C5 | C6 | N2 | C01 | 123.7° | 120.0° |
| C5 | C6 | N2 | H15 | 117.9° | 120.0° |
| C5 | C6 | C01 | H15 | 118.8° | 120.0° |
| C5 | C6 | N2 | H14 | 96.4° | 21.0° |
| C5 | C6 | C01 | H16 | 180.0° | 59.9° |
| C5 | C6 | C01 | H17 | 60.0° | 180.0° |
| C5 | C6 | C01 | H18 | 60.0° | 60.0° |
| C6 | C5 | C4 | H25 | 2.3° | 0.0° |
| C1 | C3 | C10 | C17 | 179.3° | 179.7° |
| C1 | C3 | C10 | C16 | 2.4° | 0.0° |
| C3 | C1 | N2 | C6 | 179.4° | 180.0° |
| C1 | C3 | C13 | H8 | 1.2° | 0.0° |
| C3 | C1 | N2 | H14 | 0.6° | 0.0° |
| N2 | C1 | C3 | C10 | 103.9° | 176.4° |
| C1 | N2 | C6 | H14 | 180.0° | 180.0° |
| C1 | N2 | C6 | C01 | 152.7° | 81.0° |
| C1 | N2 | C6 | H15 | 34.3° | 39.0° |
| C3 | C10 | C17 | C21 | 1.9° | 0.3° |
| C3 | C10 | C17 | C16 | 178.2° | 179.7° |
| C10 | C3 | C13 | H8 | 178.4° | 180.0° |
| C3 | C10 | C17 | H10 | 178.1° | 179.7° |
| C3 | C10 | C16 | H11 | 89.2° | 82.8° |
| C3 | C10 | C16 | H12 | 150.8° | 37.2° |
| C3 | C10 | C16 | H13 | 30.8° | 157.2° |
| C21 | C17 | C10 | H10 | 180.0° | 180.0° |
| C21 | C17 | C10 | C16 | 179.9° | 180.0° |
| C10 | C17 | C21 | H9 | 179.0° | 180.0° |
| C17 | C10 | C16 | H11 | 89.0° | 97.4° |
| C17 | C10 | C16 | H12 | 31.0° | 142.6° |
| C17 | C10 | C16 | H13 | 151.0° | 22.5° |
| C16 | C10 | C17 | H10 | 0.1° | 0.0° |
| C10 | C16 | H11 | H12 | 120.0° | 120.0° |
| C10 | C16 | H11 | H13 | 120.0° | 120.0° |
| C10 | C16 | H12 | H13 | 120.0° | 120.0° |
| N2 | C6 | C01 | H15 | 119.4° | 120.0° |
| N2 | C6 | C01 | H16 | 58.2° | 60.1° |
| N2 | C6 | C01 | H17 | 178.2° | 60.0° |
| N2 | C6 | C01 | H18 | 61.8° | 180.0° |
| C01 | C6 | N2 | H14 | 27.3° | 99.0° |
| C6 | C01 | H16 | H17 | 120.0° | 120.1° |
| C6 | C01 | H16 | H18 | 120.0° | 120.0° |
| C6 | C01 | H17 | H18 | 120.0° | 120.0° |
| H1 | N25 | C27 | H2 | 29.7° | 120.0° |
| H1 | N25 | C27 | H3 | 149.0° | 120.0° |
| H2 | C27 | C28 | H4 | 165.6° | 175.0° |
| H3 | C27 | C28 | H4 | 46.2° | 65.0° |
| H4 | C28 | C29 | H5 | 0.0° | 0.1° |
| H4 | C28 | C29 | H6 | 180.0° | 180.0° |
| H9 | C21 | C17 | H10 | 1.0° | 0.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H14 | N2 | C6 | H15 | 145.7° | 141.0° |
| H15 | C6 | C01 | H16 | 61.2° | 180.0° |
| H15 | C6 | C01 | H17 | 58.7° | 60.0° |
| H15 | C6 | C01 | H18 | 178.8° | 60.1° |
| H16 | C01 | H17 | H18 | 120.0° | 119.9° |
| H19 | C14 | C20 | H20 | 0.3° | 0.1° |
| H20 | C20 | C22 | H21 | 0.1° | 0.0° |
| H21 | C22 | C18 | H22 | 0.3° | 0.1° |
| H23 | C12 | C9 | H24 | 1.6° | 0.0° |
| H24 | C9 | C4 | H25 | 1.3° | 0.3° |
