YIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.43Å | Aromatic |
| C15 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| N6 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| N6 | O2 | sing | 1.21Å | 1.41Å | Aromatic |
| C17 | C11 | sing | 1.48Å | 1.41Å | Aromatic |
| N5 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.46Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | N2 | sing | 1.34Å | 1.32Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.32Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.46Å | |
| N3 | N2 | doub | 1.29Å | 1.36Å | Aromatic |
| C9 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.50Å | |
| C2 | C6 | sing | 1.55Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.49Å | |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 118.0° | 119.8° |
| C16 | C15 | C13 | 121.7° | 121.8° |
| C16 | C15 | H9 | 119.1° | 119.1° |
| C15 | C16 | H10 | 121.0° | 120.1° |
| C16 | C17 | N6 | 126.8° | 136.3° |
| C16 | C17 | C11 | 120.4° | 118.6° |
| C17 | C16 | H10 | 121.0° | 120.1° |
| C15 | C13 | C14 | 120.1° | 119.4° |
| C15 | C13 | C12 | 119.9° | 121.2° |
| C13 | C15 | H9 | 119.2° | 119.1° |
| C17 | N6 | O2 | 104.0° | 112.5° |
| N6 | C17 | C11 | 112.8° | 105.1° |
| N6 | O2 | C10 | 110.4° | 113.6° |
| C17 | C11 | C12 | 120.0° | 119.4° |
| C17 | C11 | C10 | 104.5° | 103.0° |
| C14 | N5 | N4 | 109.4° | 107.8° |
| N5 | C14 | C13 | 125.5° | 126.7° |
| N5 | C14 | N2 | 108.2° | 106.6° |
| N5 | N4 | N3 | 105.9° | 109.3° |
| N5 | N4 | H2 | 127.0° | 125.3° |
| C14 | C13 | C12 | 120.0° | 119.4° |
| C13 | C14 | N2 | 126.4° | 126.7° |
| C13 | C12 | C11 | 120.0° | 119.2° |
| C13 | C12 | H8 | 120.0° | 120.4° |
| O2 | C10 | C11 | 108.3° | 105.8° |
| O2 | C10 | C9 | 116.8° | 127.1° |
| C12 | C11 | C10 | 135.5° | 137.6° |
| C11 | C12 | H8 | 120.0° | 120.4° |
| C11 | C10 | C9 | 135.0° | 127.1° |
| C14 | N2 | N3 | 106.5° | 107.3° |
| N4 | N3 | N2 | 110.0° | 108.9° |
| N3 | N4 | H2 | 127.1° | 125.3° |
| C10 | C9 | C18 | 120.6° | 120.2° |
| C10 | C9 | C8 | 120.5° | 120.1° |
| C18 | C9 | C8 | 118.9° | 119.7° |
| C9 | C18 | C19 | 120.2° | 120.0° |
| C9 | C18 | H11 | 119.9° | 120.0° |
| C9 | C8 | C7 | 120.6° | 119.8° |
| C9 | C8 | H7 | 119.7° | 120.1° |
| C18 | C19 | C20 | 120.4° | 120.2° |
| C19 | C18 | H11 | 119.9° | 120.0° |
| C18 | C19 | H12 | 119.8° | 119.9° |
| C8 | C7 | C20 | 120.0° | 120.0° |
| C8 | C7 | N1 | 118.0° | 120.0° |
| C7 | C8 | H7 | 119.7° | 120.1° |
| C19 | C20 | C7 | 119.8° | 120.3° |
| C20 | C19 | H12 | 119.8° | 119.9° |
| C19 | C20 | H13 | 120.1° | 119.9° |
| C20 | C7 | N1 | 122.0° | 120.0° |
| C7 | C20 | H13 | 120.1° | 119.9° |
| C7 | N1 | C1 | 129.9° | 120.0° |
| C7 | N1 | H18 | 115.1° | 120.0° |
| N1 | C1 | O1 | 124.2° | 120.0° |
| N1 | C1 | C2 | 113.8° | 120.0° |
| C1 | N1 | H18 | 115.0° | 120.0° |
| O1 | C1 | C2 | 121.9° | 120.0° |
| C1 | C2 | C3 | 112.6° | 110.5° |
| C1 | C2 | C6 | 115.0° | 110.5° |
| C1 | C2 | H1 | 108.3° | 110.4° |
| C3 | C2 | C6 | 103.8° | 104.2° |
| C2 | C3 | C4 | 103.3° | 106.6° |
| C3 | C2 | H1 | 108.5° | 110.5° |
| C2 | C3 | H14 | 111.0° | 110.0° |
| C2 | C3 | H15 | 111.0° | 110.1° |
| C2 | C6 | C5 | 106.6° | 102.7° |
| C6 | C2 | H1 | 108.3° | 110.6° |
| C2 | C6 | H5 | 110.2° | 110.8° |
| C2 | C6 | H6 | 110.2° | 110.8° |
| C3 | C4 | C5 | 103.5° | 106.6° |
| C4 | C3 | H14 | 111.0° | 110.0° |
| C4 | C3 | H15 | 111.0° | 110.0° |
| C3 | C4 | H16 | 110.9° | 110.0° |
| C3 | C4 | H17 | 111.0° | 110.0° |
| C4 | C5 | C6 | 105.8° | 104.2° |
| C4 | C5 | H3 | 110.4° | 110.5° |
| C4 | C5 | H4 | 110.4° | 110.6° |
| C5 | C4 | H16 | 110.9° | 110.1° |
| C5 | C4 | H17 | 110.9° | 110.0° |
| C6 | C5 | H3 | 110.4° | 110.5° |
| C6 | C5 | H4 | 110.4° | 110.5° |
| C5 | C6 | H5 | 110.2° | 110.7° |
| C5 | C6 | H6 | 110.2° | 110.8° |
| H3 | C5 | H4 | 109.4° | 110.4° |
| H5 | C6 | H6 | 109.5° | 110.8° |
| H14 | C3 | H15 | 109.5° | 110.1° |
| H16 | C4 | H17 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C16 | C15 | C13 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | N6 | 179.9° | 180.0° |
| C15 | C16 | C17 | C11 | 0.1° | 0.3° |
| C16 | C15 | C13 | C14 | 179.0° | 180.0° |
| C16 | C15 | C13 | C12 | 0.2° | 0.0° |
| C17 | C16 | C15 | C13 | 0.0° | 0.1° |
| C16 | C17 | N6 | C11 | 180.0° | 179.7° |
| C16 | C17 | N6 | O2 | 179.9° | 179.9° |
| C16 | C17 | C11 | C12 | 0.0° | 0.6° |
| C16 | C17 | C11 | C10 | 179.9° | 179.9° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C15 | C13 | C14 | N5 | 0.7° | 0.5° |
| C15 | C13 | C14 | C12 | 178.8° | 180.0° |
| C15 | C13 | C12 | C11 | 0.3° | 0.3° |
| C15 | C13 | C14 | N2 | 177.9° | 180.0° |
| C15 | C13 | C12 | H8 | 179.7° | 179.9° |
| C13 | C15 | C16 | H10 | 180.0° | 180.0° |
| C17 | N6 | O2 | C10 | 0.1° | 0.2° |
| N6 | C17 | C11 | C12 | 180.0° | 179.6° |
| N6 | C17 | C11 | C10 | 0.1° | 0.2° |
| N6 | C17 | C16 | H10 | 0.1° | 0.1° |
| O2 | N6 | C17 | C11 | 0.1° | 0.2° |
| N6 | O2 | C10 | C11 | 0.0° | 0.1° |
| N6 | O2 | C10 | C9 | 179.7° | 179.9° |
| C17 | C11 | C12 | C13 | 0.2° | 0.6° |
| C17 | C11 | C10 | O2 | 0.0° | 0.1° |
| C17 | C11 | C12 | C10 | 179.9° | 179.2° |
| C17 | C11 | C10 | C9 | 179.6° | 180.0° |
| C17 | C11 | C12 | H8 | 179.8° | 179.8° |
| C11 | C17 | C16 | H10 | 179.9° | 179.7° |
| N5 | C14 | C13 | N2 | 178.7° | 179.5° |
| N5 | C14 | C13 | C12 | 179.5° | 179.6° |
| C14 | N5 | N4 | N3 | 0.0° | 0.1° |
| N5 | C14 | N2 | N3 | 0.9° | 0.4° |
| C14 | N5 | N4 | H2 | 179.9° | 179.7° |
| N4 | N5 | C14 | C13 | 179.5° | 179.8° |
| N4 | N5 | C14 | N2 | 0.6° | 0.3° |
| N5 | N4 | N3 | H2 | 180.0° | 179.7° |
| N5 | N4 | N3 | N2 | 0.5° | 0.2° |
| C14 | C13 | C12 | C11 | 179.1° | 179.7° |
| C13 | C14 | N2 | N3 | 179.7° | 180.0° |
| C14 | C13 | C12 | H8 | 0.9° | 0.1° |
| C14 | C13 | C15 | H9 | 1.0° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 179.9° | 179.8° |
| C12 | C13 | C14 | N2 | 0.9° | 0.1° |
| C12 | C13 | C15 | H9 | 179.8° | 180.0° |
| O2 | C10 | C11 | C12 | 179.9° | 179.4° |
| O2 | C10 | C11 | C9 | 179.6° | 179.9° |
| O2 | C10 | C9 | C18 | 34.8° | 133.9° |
| O2 | C10 | C9 | C8 | 146.1° | 46.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.7° |
| C11 | C10 | C9 | C18 | 144.8° | 46.0° |
| C11 | C10 | C9 | C8 | 34.4° | 134.1° |
| C10 | C11 | C12 | H8 | 0.1° | 0.6° |
| C14 | N2 | N3 | N4 | 0.9° | 0.4° |
| C10 | C9 | C18 | C8 | 179.2° | 179.9° |
| C10 | C9 | C18 | C19 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 179.7° | 179.9° |
| C10 | C9 | C8 | H7 | 0.3° | 0.0° |
| C10 | C9 | C18 | H11 | 0.2° | 0.0° |
| N2 | N3 | N4 | H2 | 179.5° | 179.9° |
| C9 | C18 | C19 | H11 | 180.0° | 180.0° |
| C18 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C18 | C19 | C20 | 0.5° | 0.1° |
| C18 | C9 | C8 | H7 | 179.5° | 179.9° |
| C9 | C18 | C19 | H12 | 179.5° | 180.0° |
| C8 | C9 | C18 | C19 | 0.6° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C20 | 0.3° | 0.0° |
| C9 | C8 | C7 | N1 | 179.8° | 179.7° |
| C8 | C9 | C18 | H11 | 179.4° | 180.0° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | C7 | 0.4° | 0.0° |
| C18 | C19 | C20 | H13 | 179.7° | 179.7° |
| C8 | C7 | C20 | C19 | 0.2° | 0.0° |
| C8 | C7 | C20 | N1 | 179.9° | 179.7° |
| C8 | C7 | N1 | C1 | 170.5° | 35.8° |
| C8 | C7 | C20 | H13 | 179.8° | 179.6° |
| C8 | C7 | N1 | H18 | 9.5° | 144.2° |
| C19 | C20 | C7 | H13 | 180.0° | 179.6° |
| C19 | C20 | C7 | N1 | 179.9° | 179.7° |
| C20 | C19 | C18 | H11 | 179.5° | 179.9° |
| C20 | C7 | N1 | C1 | 9.6° | 144.5° |
| C20 | C7 | C8 | H7 | 179.7° | 179.9° |
| C7 | C20 | C19 | H12 | 179.7° | 180.0° |
| C20 | C7 | N1 | H18 | 170.4° | 35.4° |
| C7 | N1 | C1 | H18 | 180.0° | 180.0° |
| C7 | N1 | C1 | O1 | 1.8° | 4.8° |
| C7 | N1 | C1 | C2 | 179.6° | 175.4° |
| N1 | C7 | C8 | H7 | 0.2° | 0.4° |
| N1 | C7 | C20 | H13 | 0.1° | 0.0° |
| N1 | C1 | O1 | C2 | 178.5° | 179.7° |
| N1 | C1 | C2 | C3 | 86.0° | 179.7° |
| N1 | C1 | C2 | C6 | 155.3° | 64.9° |
| N1 | C1 | C2 | H1 | 34.0° | 57.8° |
| O1 | C1 | C2 | C3 | 92.6° | 0.0° |
| O1 | C1 | C2 | C6 | 26.1° | 114.8° |
| O1 | C1 | C2 | H1 | 147.4° | 122.5° |
| O1 | C1 | N1 | H18 | 178.2° | 175.2° |
| C1 | C2 | C3 | C6 | 125.1° | 118.7° |
| C1 | C2 | C3 | H1 | 119.9° | 122.4° |
| C1 | C2 | C6 | H1 | 121.3° | 122.6° |
| C1 | C2 | C3 | C4 | 87.6° | 142.3° |
| C1 | C2 | C6 | C5 | 103.3° | 156.6° |
| C1 | C2 | C6 | H5 | 137.1° | 85.1° |
| C1 | C2 | C6 | H6 | 16.2° | 38.3° |
| C1 | C2 | C3 | H14 | 31.5° | 23.1° |
| C1 | C2 | C3 | H15 | 153.4° | 98.4° |
| C2 | C1 | N1 | H18 | 0.4° | 4.5° |
| C3 | C2 | C6 | H1 | 115.2° | 118.7° |
| C2 | C3 | C4 | H14 | 119.0° | 119.3° |
| C2 | C3 | C4 | H15 | 119.0° | 119.3° |
| C2 | C3 | C4 | C5 | 41.2° | 0.0° |
| C3 | C2 | C6 | C5 | 20.2° | 38.0° |
| C3 | C2 | C6 | H5 | 99.4° | 156.3° |
| C3 | C2 | C6 | H6 | 139.7° | 80.4° |
| C2 | C3 | H14 | H15 | 122.9° | 121.5° |
| C2 | C3 | C4 | H16 | 77.8° | 119.3° |
| C2 | C3 | C4 | H17 | 160.3° | 119.3° |
| C6 | C2 | C3 | C4 | 37.5° | 23.6° |
| C2 | C6 | C5 | C4 | 5.3° | 38.0° |
| C2 | C6 | C5 | H5 | 119.6° | 118.3° |
| C2 | C6 | C5 | H6 | 119.5° | 118.3° |
| C2 | C6 | C5 | H3 | 124.7° | 80.7° |
| C2 | C6 | C5 | H4 | 114.2° | 156.7° |
| C2 | C6 | H5 | H6 | 121.3° | 123.4° |
| C6 | C2 | C3 | H14 | 156.5° | 95.6° |
| C6 | C2 | C3 | H15 | 81.5° | 142.9° |
| C3 | C4 | C5 | H16 | 119.0° | 119.3° |
| C3 | C4 | C5 | H17 | 119.1° | 119.2° |
| C3 | C4 | C5 | C6 | 28.2° | 23.6° |
| C4 | C3 | C2 | H1 | 152.5° | 95.2° |
| C3 | C4 | C5 | H3 | 147.6° | 95.1° |
| C3 | C4 | C5 | H4 | 91.3° | 142.4° |
| C4 | C3 | H14 | H15 | 122.8° | 121.4° |
| C3 | C4 | H16 | H17 | 122.8° | 121.4° |
| C4 | C5 | C6 | H3 | 119.4° | 118.7° |
| C4 | C5 | C6 | H4 | 119.4° | 118.8° |
| C4 | C5 | H3 | H4 | 121.7° | 122.6° |
| C4 | C5 | C6 | H5 | 124.8° | 156.3° |
| C4 | C5 | C6 | H6 | 114.3° | 80.4° |
| C5 | C4 | C3 | H14 | 160.3° | 119.3° |
| C5 | C4 | C3 | H15 | 77.8° | 119.3° |
| C5 | C4 | H16 | H17 | 122.8° | 121.4° |
| C5 | C6 | C2 | H1 | 135.4° | 80.8° |
| C6 | C5 | H3 | H4 | 121.7° | 122.6° |
| C5 | C6 | H5 | H6 | 121.3° | 123.3° |
| C6 | C5 | C4 | H16 | 90.9° | 142.9° |
| C6 | C5 | C4 | H17 | 147.2° | 95.6° |
| H1 | C2 | C6 | H5 | 15.8° | 37.5° |
| H1 | C2 | C6 | H6 | 105.1° | 160.9° |
| H1 | C2 | C3 | H14 | 88.4° | 145.5° |
| H1 | C2 | C3 | H15 | 33.6° | 24.0° |
| H3 | C5 | C6 | H5 | 115.7° | 37.6° |
| H3 | C5 | C6 | H6 | 5.2° | 161.0° |
| H3 | C5 | C4 | H16 | 28.6° | 24.2° |
| H3 | C5 | C4 | H17 | 93.3° | 145.7° |
| H4 | C5 | C6 | H5 | 5.4° | 84.9° |
| H4 | C5 | C6 | H6 | 126.3° | 38.4° |
| H4 | C5 | C4 | H16 | 149.7° | 98.4° |
| H4 | C5 | C4 | H17 | 27.8° | 23.1° |
| H9 | C15 | C16 | H10 | 0.0° | 0.0° |
| H11 | C18 | C19 | H12 | 0.5° | 0.0° |
| H12 | C19 | C20 | H13 | 0.3° | 0.4° |
| H14 | C3 | C4 | H16 | 41.2° | 121.4° |
| H14 | C3 | C4 | H17 | 80.7° | 0.0° |
| H15 | C3 | C4 | H16 | 163.2° | 0.0° |
| H15 | C3 | C4 | H17 | 41.3° | 121.4° |
