YIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | C10 | sing | 1.51Å | 1.48Å | |
| N1 | N4 | sing | 1.40Å | 1.32Å | |
| N1 | C10 | sing | 1.47Å | 1.50Å | |
| N1 | C11 | sing | 1.37Å | 1.36Å | |
| O1 | C7 | sing | 1.43Å | 1.45Å | |
| O1 | C17 | sing | 1.36Å | 1.40Å | |
| BR1 | C4 | sing | 1.89Å | 1.89Å | |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C8 | sing | 1.37Å | 1.36Å | |
| N2 | C11 | sing | 1.37Å | 1.32Å | |
| BR2 | C23 | sing | 1.89Å | 1.77Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C11 | doub | 1.31Å | 1.47Å | |
| N3 | C12 | sing | 1.36Å | 1.45Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| N4 | C8 | doub | 1.29Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C9 | sing | 1.50Å | 1.53Å | |
| C7 | C20 | sing | 1.51Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.59Å | |
| C9 | C12 | doub | 1.35Å | 1.37Å | |
| C12 | C18 | sing | 1.48Å | 1.45Å | |
| C13 | C14 | doub | 1.38Å | 1.45Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.46Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.40Å | 1.44Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.46Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.44Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.45Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.1° | 120.0° |
| C2 | C1 | C10 | 119.8° | 120.0° |
| C1 | C2 | C3 | 118.6° | 120.0° |
| C1 | C2 | H2 | 120.7° | 120.0° |
| C6 | C1 | C10 | 117.2° | 120.0° |
| C1 | C6 | C5 | 118.5° | 120.0° |
| C1 | C6 | H6 | 120.7° | 120.0° |
| C1 | C10 | N1 | 110.0° | 108.2° |
| C1 | C10 | C9 | 113.0° | 108.1° |
| C1 | C10 | H10 | 108.0° | 108.0° |
| N4 | N1 | C10 | 124.0° | 133.5° |
| N4 | N1 | C11 | 113.6° | 107.8° |
| N1 | N4 | C8 | 103.6° | 108.5° |
| C10 | N1 | C11 | 122.4° | 118.7° |
| N1 | C10 | C9 | 113.3° | 116.1° |
| N1 | C10 | H10 | 107.7° | 108.2° |
| N1 | C11 | N2 | 104.4° | 106.3° |
| N1 | C11 | N3 | 122.4° | 121.8° |
| C7 | O1 | C17 | 116.7° | 117.6° |
| O1 | C7 | C9 | 108.5° | 110.4° |
| O1 | C7 | C20 | 111.8° | 109.3° |
| O1 | C7 | H7 | 110.8° | 109.3° |
| O1 | C17 | C16 | 118.7° | 121.1° |
| O1 | C17 | C18 | 120.3° | 119.3° |
| BR1 | C4 | C3 | 119.9° | 120.0° |
| BR1 | C4 | C5 | 110.7° | 120.0° |
| C3 | C2 | H2 | 120.7° | 120.0° |
| C2 | C3 | C4 | 114.2° | 120.0° |
| C2 | C3 | H3 | 122.9° | 119.9° |
| C8 | N2 | C11 | 108.8° | 108.2° |
| N2 | C8 | N4 | 109.6° | 109.3° |
| N2 | C8 | H8 | 125.2° | 125.3° |
| C8 | N2 | HN2 | 125.6° | 125.9° |
| N2 | C11 | N3 | 133.2° | 131.9° |
| C11 | N2 | HN2 | 125.6° | 125.9° |
| BR2 | C23 | C22 | 119.7° | 120.0° |
| BR2 | C23 | C24 | 114.8° | 120.0° |
| C4 | C3 | H3 | 122.9° | 120.0° |
| C3 | C4 | C5 | 129.4° | 120.0° |
| C11 | N3 | C12 | 119.1° | 124.2° |
| N3 | C12 | C9 | 121.5° | 121.3° |
| N3 | C12 | C18 | 116.3° | 121.2° |
| C4 | C5 | C6 | 116.2° | 120.0° |
| C4 | C5 | H5 | 121.9° | 120.0° |
| N4 | C8 | H8 | 125.2° | 125.4° |
| C6 | C5 | H5 | 121.9° | 120.0° |
| C5 | C6 | H6 | 120.8° | 120.0° |
| C9 | C7 | C20 | 115.4° | 109.3° |
| C9 | C7 | H7 | 106.8° | 109.3° |
| C7 | C9 | C10 | 120.5° | 121.4° |
| C7 | C9 | C12 | 118.3° | 120.6° |
| C20 | C7 | H7 | 103.2° | 109.2° |
| C7 | C20 | C19 | 110.1° | 120.0° |
| C7 | C20 | C21 | 126.5° | 120.0° |
| C10 | C9 | C12 | 121.2° | 118.0° |
| C9 | C10 | H10 | 104.4° | 108.0° |
| C9 | C12 | C18 | 122.2° | 117.5° |
| C12 | C18 | C13 | 123.1° | 121.5° |
| C12 | C18 | C17 | 115.1° | 118.3° |
| C14 | C13 | C18 | 116.2° | 119.6° |
| C14 | C13 | H13 | 121.9° | 120.2° |
| C13 | C14 | C15 | 122.0° | 120.2° |
| C13 | C14 | H14 | 119.0° | 119.9° |
| C18 | C13 | H13 | 121.9° | 120.2° |
| C13 | C18 | C17 | 121.7° | 120.2° |
| C15 | C14 | H14 | 119.0° | 119.9° |
| C14 | C15 | C16 | 121.0° | 120.5° |
| C14 | C15 | H15 | 119.5° | 119.8° |
| C16 | C15 | H15 | 119.5° | 119.7° |
| C15 | C16 | C17 | 118.2° | 119.9° |
| C15 | C16 | H16 | 120.9° | 120.0° |
| C17 | C16 | H16 | 120.9° | 120.1° |
| C16 | C17 | C18 | 120.9° | 119.6° |
| C20 | C19 | C24 | 118.3° | 120.0° |
| C20 | C19 | H19 | 120.9° | 120.0° |
| C19 | C20 | C21 | 123.4° | 120.0° |
| C24 | C19 | H19 | 120.8° | 120.0° |
| C19 | C24 | C23 | 117.3° | 120.0° |
| C19 | C24 | H24 | 121.4° | 120.0° |
| C20 | C21 | C22 | 119.0° | 120.0° |
| C20 | C21 | H21 | 120.5° | 120.0° |
| C22 | C21 | H21 | 120.5° | 120.0° |
| C21 | C22 | C23 | 116.5° | 120.0° |
| C21 | C22 | H22 | 121.8° | 120.0° |
| C23 | C22 | H22 | 121.8° | 120.0° |
| C22 | C23 | C24 | 125.5° | 120.0° |
| C23 | C24 | H24 | 121.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C10 | 178.8° | 179.7° |
| C2 | C1 | C10 | N1 | 116.3° | 131.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C10 | C9 | 116.0° | 101.7° |
| C2 | C1 | C10 | H10 | 1.1° | 14.9° |
| C6 | C1 | C10 | N1 | 64.9° | 47.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C6 | C1 | C10 | C9 | 62.8° | 78.6° |
| C6 | C1 | C10 | H10 | 177.8° | 164.8° |
| C1 | C10 | N1 | N4 | 53.5° | 58.4° |
| C1 | C10 | N1 | C9 | 127.6° | 121.7° |
| C1 | C10 | N1 | H10 | 117.5° | 116.8° |
| C1 | C10 | N1 | C11 | 125.3° | 121.3° |
| C10 | C1 | C2 | C3 | 179.0° | 179.7° |
| C10 | C1 | C2 | H2 | 1.0° | 0.3° |
| C10 | C1 | C6 | C5 | 178.8° | 179.7° |
| C10 | C1 | C6 | H6 | 1.2° | 0.3° |
| C1 | C10 | C9 | C7 | 54.7° | 58.0° |
| C1 | C10 | C9 | H10 | 117.1° | 116.7° |
| C1 | C10 | C9 | C12 | 126.2° | 121.8° |
| N4 | N1 | C10 | C11 | 178.8° | 179.7° |
| N1 | N4 | C8 | N2 | 0.1° | 0.0° |
| N4 | N1 | C11 | N2 | 0.2° | 0.3° |
| N4 | N1 | C11 | N3 | 179.3° | 179.8° |
| N1 | N4 | C8 | H8 | 179.9° | 179.7° |
| N4 | N1 | C10 | C9 | 179.0° | 179.9° |
| N4 | N1 | C10 | H10 | 64.0° | 58.4° |
| C10 | N1 | C11 | N2 | 178.7° | 179.9° |
| C10 | N1 | C11 | N3 | 1.8° | 0.4° |
| C10 | N1 | N4 | C8 | 178.7° | 179.9° |
| N1 | C10 | C9 | C7 | 179.3° | 179.8° |
| N1 | C10 | C9 | H10 | 116.9° | 121.6° |
| N1 | C10 | C9 | C12 | 0.2° | 0.1° |
| N1 | C11 | N2 | C8 | 0.2° | 0.3° |
| N1 | C11 | N2 | N3 | 179.5° | 179.5° |
| N1 | C11 | N3 | C12 | 1.2° | 0.1° |
| C11 | N1 | N4 | C8 | 0.2° | 0.2° |
| C11 | N1 | C10 | C9 | 2.2° | 0.4° |
| N1 | C11 | N2 | HN2 | 179.8° | 179.9° |
| C11 | N1 | C10 | H10 | 117.2° | 121.9° |
| O1 | C7 | C9 | C20 | 126.4° | 120.3° |
| O1 | C7 | C9 | H7 | 119.5° | 120.3° |
| O1 | C7 | C20 | H7 | 119.1° | 119.5° |
| O1 | C7 | C9 | C10 | 144.0° | 149.2° |
| O1 | C7 | C9 | C12 | 35.1° | 30.9° |
| C7 | O1 | C17 | C16 | 143.3° | 146.7° |
| C7 | O1 | C17 | C18 | 33.9° | 33.1° |
| O1 | C7 | C20 | C19 | 90.6° | 49.2° |
| O1 | C7 | C20 | C21 | 87.5° | 130.8° |
| C17 | O1 | C7 | C9 | 50.0° | 47.2° |
| C17 | O1 | C7 | C20 | 78.5° | 73.1° |
| C17 | O1 | C7 | H7 | 167.0° | 167.5° |
| O1 | C17 | C18 | C12 | 1.1° | 0.1° |
| O1 | C17 | C18 | C13 | 177.0° | 179.9° |
| O1 | C17 | C16 | C15 | 176.9° | 179.8° |
| O1 | C17 | C16 | C18 | 177.2° | 179.8° |
| O1 | C17 | C16 | H16 | 3.1° | 0.1° |
| BR1 | C4 | C3 | C2 | 176.8° | 180.0° |
| BR1 | C4 | C3 | C5 | 177.3° | 180.0° |
| BR1 | C4 | C3 | H3 | 3.2° | 0.0° |
| BR1 | C4 | C5 | C6 | 176.8° | 180.0° |
| BR1 | C4 | C5 | H5 | 3.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C8 | N2 | C11 | HN2 | 180.0° | 179.8° |
| C8 | N2 | C11 | N3 | 179.3° | 179.8° |
| N2 | C8 | N4 | H8 | 180.0° | 179.8° |
| N2 | C11 | N3 | C12 | 178.1° | 179.3° |
| C11 | N2 | C8 | N4 | 0.1° | 0.2° |
| C11 | N2 | C8 | H8 | 180.0° | 179.9° |
| BR2 | C23 | C24 | C19 | 178.6° | 179.9° |
| BR2 | C23 | C22 | C21 | 178.7° | 179.9° |
| BR2 | C23 | C22 | C24 | 178.6° | 180.0° |
| BR2 | C23 | C22 | H22 | 1.3° | 0.0° |
| BR2 | C23 | C24 | H24 | 1.4° | 0.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| C11 | N3 | C12 | C9 | 3.7° | 0.6° |
| C11 | N3 | C12 | C18 | 175.3° | 179.0° |
| N3 | C11 | N2 | HN2 | 0.7° | 0.4° |
| N3 | C12 | C9 | C7 | 177.8° | 179.3° |
| N3 | C12 | C9 | C10 | 3.1° | 0.5° |
| N3 | C12 | C9 | C18 | 179.0° | 179.6° |
| N3 | C12 | C18 | C13 | 19.0° | 16.2° |
| N3 | C12 | C18 | C17 | 162.9° | 163.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| N4 | C8 | N2 | HN2 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| C9 | C7 | C20 | H7 | 116.1° | 119.5° |
| C7 | C9 | C10 | C12 | 179.1° | 179.8° |
| C7 | C9 | C12 | C18 | 3.2° | 1.1° |
| C9 | C7 | C20 | C19 | 144.6° | 71.8° |
| C9 | C7 | C20 | C21 | 37.2° | 108.2° |
| C7 | C9 | C10 | H10 | 62.4° | 58.6° |
| C20 | C7 | C9 | C10 | 89.6° | 90.5° |
| C20 | C7 | C9 | C12 | 91.3° | 89.3° |
| C7 | C20 | C19 | C21 | 178.2° | 180.0° |
| C7 | C20 | C19 | C24 | 177.6° | 180.0° |
| C7 | C20 | C19 | H19 | 2.5° | 0.2° |
| C7 | C20 | C21 | C22 | 177.4° | 180.0° |
| C7 | C20 | C21 | H21 | 2.6° | 0.0° |
| H7 | C7 | C9 | C10 | 24.4° | 29.0° |
| H7 | C7 | C9 | C12 | 154.7° | 151.2° |
| H7 | C7 | C20 | C19 | 28.5° | 168.7° |
| H7 | C7 | C20 | C21 | 153.4° | 11.3° |
| H8 | C8 | N2 | HN2 | 0.1° | 0.2° |
| C10 | C9 | C12 | C18 | 175.9° | 179.1° |
| C9 | C12 | C18 | C13 | 162.0° | 164.2° |
| C9 | C12 | C18 | C17 | 16.1° | 15.7° |
| C12 | C9 | C10 | H10 | 116.7° | 121.6° |
| C12 | C18 | C13 | C14 | 177.8° | 179.9° |
| C12 | C18 | C13 | C17 | 178.0° | 179.9° |
| C12 | C18 | C13 | H13 | 2.2° | 0.1° |
| C12 | C18 | C17 | C16 | 178.3° | 179.9° |
| C14 | C13 | C18 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C14 | C13 | C18 | C17 | 0.2° | 0.0° |
| C18 | C13 | C14 | C15 | 0.3° | 0.0° |
| C18 | C13 | C14 | H14 | 179.7° | 180.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.1° |
| H13 | C13 | C14 | C15 | 179.7° | 180.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.0° |
| H13 | C13 | C18 | C17 | 179.8° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| H14 | C14 | C15 | C16 | 179.8° | 179.9° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| H15 | C15 | C16 | C17 | 179.8° | 180.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| H16 | C16 | C17 | C18 | 179.7° | 179.9° |
| C20 | C19 | C24 | H19 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| C20 | C19 | C24 | C23 | 0.4° | 0.0° |
| C20 | C19 | C24 | H24 | 179.6° | 180.0° |
| C24 | C19 | C20 | C21 | 0.6° | 0.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.0° |
| C19 | C24 | C23 | H24 | 180.0° | 179.9° |
| H19 | C19 | C20 | C21 | 179.4° | 179.8° |
| H19 | C19 | C24 | C23 | 179.6° | 179.8° |
| H19 | C19 | C24 | H24 | 0.4° | 0.3° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 180.0° |
