YIK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.31Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.35Å | Aromatic |
| N3 | C18 | sing | 1.34Å | 1.34Å | Aromatic |
| N3 | N6 | doub | 1.29Å | 1.35Å | Aromatic |
| C5 | C18 | sing | 1.48Å | 1.37Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| O1 | C7 | sing | 1.34Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | N5 | sing | 1.29Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.36Å | |
| N4 | N5 | sing | 1.29Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.36Å | |
| N2 | C14 | sing | 1.35Å | 1.36Å | |
| C14 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N5 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.2° | 119.7° |
| C1 | C6 | C5 | 120.2° | 121.9° |
| C1 | C6 | H3 | 119.9° | 119.0° |
| C6 | C1 | H14 | 119.9° | 120.2° |
| C1 | C2 | N1 | 129.0° | 136.3° |
| C1 | C2 | C3 | 122.0° | 118.6° |
| C2 | C1 | H14 | 119.9° | 120.1° |
| C6 | C5 | C18 | 120.0° | 119.4° |
| C6 | C5 | C4 | 116.6° | 121.2° |
| C5 | C6 | H3 | 119.9° | 119.1° |
| C2 | N1 | O1 | 108.6° | 112.5° |
| N1 | C2 | C3 | 109.1° | 105.1° |
| N1 | O1 | C7 | 108.6° | 113.6° |
| C2 | C3 | C4 | 118.9° | 119.3° |
| C2 | C3 | C7 | 105.5° | 103.0° |
| C18 | N3 | N6 | 108.2° | 107.2° |
| N3 | C18 | C5 | 126.1° | 126.7° |
| N3 | C18 | N4 | 107.8° | 106.6° |
| N3 | N6 | N5 | 107.7° | 108.9° |
| C18 | C5 | C4 | 123.4° | 119.4° |
| C5 | C18 | N4 | 126.1° | 126.7° |
| C5 | C4 | C3 | 122.1° | 119.2° |
| C5 | C4 | H1 | 118.9° | 120.4° |
| O1 | C7 | C3 | 108.2° | 105.8° |
| O1 | C7 | C8 | 119.4° | 127.1° |
| C4 | C3 | C7 | 135.6° | 137.6° |
| C3 | C4 | H1 | 119.0° | 120.4° |
| C3 | C7 | C8 | 132.5° | 127.1° |
| C18 | N4 | N5 | 108.6° | 107.8° |
| N6 | N5 | N4 | 107.7° | 109.4° |
| N6 | N5 | H2 | 126.2° | 125.3° |
| C7 | C8 | C9 | 118.0° | 120.2° |
| C7 | C8 | C13 | 124.4° | 120.1° |
| N4 | N5 | H2 | 126.2° | 125.4° |
| C9 | C8 | C13 | 117.6° | 119.7° |
| C8 | C9 | C10 | 121.3° | 120.0° |
| C8 | C9 | H4 | 119.3° | 120.0° |
| C8 | C13 | C12 | 122.2° | 119.8° |
| C8 | C13 | H13 | 118.9° | 120.1° |
| C9 | C10 | C11 | 120.4° | 120.2° |
| C10 | C9 | H4 | 119.4° | 120.0° |
| C9 | C10 | H5 | 119.8° | 119.9° |
| C13 | C12 | C11 | 118.6° | 120.1° |
| C13 | C12 | N2 | 116.8° | 120.0° |
| C12 | C13 | H13 | 118.9° | 120.1° |
| C10 | C11 | C12 | 120.0° | 120.2° |
| C11 | C10 | H5 | 119.8° | 119.9° |
| C10 | C11 | H6 | 120.0° | 119.8° |
| C11 | C12 | N2 | 124.6° | 119.9° |
| C12 | C11 | H6 | 120.0° | 119.9° |
| C12 | N2 | C14 | 124.1° | 120.0° |
| C12 | N2 | H12 | 118.0° | 120.0° |
| N2 | C14 | O2 | 126.8° | 120.0° |
| N2 | C14 | C15 | 113.7° | 120.0° |
| C14 | N2 | H12 | 117.9° | 120.0° |
| O2 | C14 | C15 | 119.5° | 120.0° |
| C14 | C15 | C16 | 116.8° | 117.5° |
| C14 | C15 | C17 | 119.5° | 117.5° |
| C14 | C15 | H11 | 116.1° | 115.6° |
| C16 | C15 | C17 | 60.0° | 60.0° |
| C15 | C16 | C17 | 60.2° | 60.0° |
| C15 | C16 | H7 | 119.9° | 117.5° |
| C15 | C16 | H8 | 120.0° | 117.6° |
| C16 | C15 | H11 | 116.4° | 117.5° |
| C15 | C17 | C16 | 59.8° | 60.0° |
| C15 | C17 | H9 | 120.0° | 117.5° |
| C15 | C17 | H10 | 120.0° | 117.5° |
| C17 | C15 | H11 | 116.3° | 117.5° |
| C17 | C16 | H7 | 120.0° | 117.4° |
| C17 | C16 | H8 | 120.0° | 117.5° |
| C16 | C17 | H9 | 120.0° | 117.5° |
| C16 | C17 | H10 | 120.0° | 117.5° |
| H7 | C16 | H8 | 109.5° | 115.5° |
| H9 | C17 | H10 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H14 | 180.0° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C1 | C2 | N1 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | C6 | C5 | C18 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C1 | C2 | N1 | C3 | 179.9° | 180.0° |
| C1 | C2 | N1 | O1 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | C7 | 179.6° | 180.0° |
| C2 | C1 | C6 | H3 | 179.4° | 180.0° |
| C6 | C5 | C18 | N3 | 4.3° | 179.9° |
| C6 | C5 | C18 | C4 | 179.7° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C6 | C5 | C18 | N4 | 175.6° | 0.0° |
| C6 | C5 | C4 | H1 | 179.8° | 179.9° |
| C5 | C6 | C1 | H14 | 179.4° | 179.9° |
| C2 | N1 | O1 | C7 | 0.0° | 0.0° |
| N1 | C2 | C3 | C4 | 179.9° | 180.0° |
| N1 | C2 | C3 | C7 | 0.3° | 0.0° |
| N1 | C2 | C1 | H14 | 0.3° | 0.0° |
| O1 | N1 | C2 | C3 | 0.2° | 0.0° |
| N1 | O1 | C7 | C3 | 0.2° | 0.0° |
| N1 | O1 | C7 | C8 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C7 | O1 | 0.3° | 0.0° |
| C2 | C3 | C4 | C7 | 179.7° | 179.9° |
| C2 | C3 | C7 | C8 | 179.5° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H14 | 179.5° | 179.9° |
| N3 | C18 | C5 | N4 | 179.9° | 179.9° |
| N3 | C18 | C5 | C4 | 176.0° | 0.2° |
| C18 | N3 | N6 | N5 | 0.6° | 0.2° |
| N3 | C18 | N4 | N5 | 0.4° | 0.2° |
| N6 | N3 | C18 | C5 | 180.0° | 179.9° |
| N6 | N3 | C18 | N4 | 0.1° | 0.0° |
| N3 | N6 | N5 | N4 | 0.8° | 0.3° |
| N3 | N6 | N5 | H2 | 179.2° | 180.0° |
| C18 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C18 | N4 | N5 | 179.5° | 180.0° |
| C18 | C5 | C4 | H1 | 0.1° | 0.0° |
| C18 | C5 | C6 | H3 | 0.2° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C7 | 179.6° | 180.0° |
| C4 | C5 | C18 | N4 | 4.1° | 180.0° |
| C4 | C5 | C6 | H3 | 179.5° | 180.0° |
| O1 | C7 | C3 | C4 | 180.0° | 179.9° |
| O1 | C7 | C3 | C8 | 179.2° | 179.9° |
| O1 | C7 | C8 | C9 | 36.5° | 46.3° |
| O1 | C7 | C8 | C13 | 141.0° | 133.5° |
| C4 | C3 | C7 | C8 | 0.8° | 0.0° |
| C3 | C7 | C8 | C9 | 142.6° | 133.7° |
| C3 | C7 | C8 | C13 | 39.8° | 46.6° |
| C7 | C3 | C4 | H1 | 0.4° | 0.0° |
| C18 | N4 | N5 | N6 | 0.7° | 0.3° |
| C18 | N4 | N5 | H2 | 179.3° | 180.0° |
| N6 | N5 | N4 | H2 | 180.0° | 179.7° |
| C7 | C8 | C9 | C13 | 177.7° | 179.7° |
| C7 | C8 | C9 | C10 | 179.0° | 179.7° |
| C7 | C8 | C13 | C12 | 179.0° | 179.7° |
| C7 | C8 | C9 | H4 | 1.0° | 0.3° |
| C7 | C8 | C13 | H13 | 1.0° | 0.3° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 1.4° | 0.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H5 | 179.8° | 180.0° |
| C9 | C8 | C13 | H13 | 178.6° | 180.0° |
| C13 | C8 | C9 | C10 | 1.3° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.5° | 0.1° |
| C8 | C13 | C12 | N2 | 179.9° | 180.0° |
| C13 | C8 | C9 | H4 | 178.7° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C9 | C10 | C11 | H6 | 179.3° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.1° |
| C13 | C12 | C11 | N2 | 179.6° | 179.9° |
| C13 | C12 | N2 | C14 | 163.4° | 35.9° |
| C13 | C12 | C11 | H6 | 179.5° | 180.0° |
| C13 | C12 | N2 | H12 | 16.6° | 144.1° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | N2 | 179.0° | 180.0° |
| C11 | C10 | C9 | H4 | 179.7° | 180.0° |
| C11 | C12 | N2 | C14 | 16.2° | 144.0° |
| C12 | C11 | C10 | H5 | 179.3° | 179.9° |
| C11 | C12 | N2 | H12 | 163.8° | 35.9° |
| C11 | C12 | C13 | H13 | 179.5° | 180.0° |
| C12 | N2 | C14 | H12 | 180.0° | 180.0° |
| C12 | N2 | C14 | O2 | 3.2° | 4.5° |
| C12 | N2 | C14 | C15 | 177.6° | 175.5° |
| N2 | C12 | C11 | H6 | 1.0° | 0.1° |
| N2 | C12 | C13 | H13 | 0.1° | 0.1° |
| N2 | C14 | O2 | C15 | 179.2° | 179.9° |
| N2 | C14 | C15 | C16 | 138.6° | 180.0° |
| N2 | C14 | C15 | C17 | 152.4° | 111.4° |
| N2 | C14 | C15 | H11 | 4.8° | 34.3° |
| O2 | C14 | C15 | C16 | 42.1° | 0.0° |
| O2 | C14 | C15 | C17 | 26.9° | 68.7° |
| O2 | C14 | C15 | H11 | 174.5° | 145.7° |
| O2 | C14 | N2 | H12 | 176.8° | 175.5° |
| C14 | C15 | C16 | C17 | 110.2° | 107.5° |
| C14 | C15 | C16 | H11 | 143.2° | 145.0° |
| C14 | C15 | C17 | H11 | 147.5° | 145.0° |
| C14 | C15 | C16 | H7 | 0.7° | 145.1° |
| C14 | C15 | C16 | H8 | 140.3° | 0.0° |
| C14 | C15 | C17 | H9 | 144.8° | 0.0° |
| C14 | C15 | C17 | H10 | 3.6° | 145.0° |
| C15 | C14 | N2 | H12 | 2.4° | 4.5° |
| C16 | C15 | C17 | H11 | 106.7° | 107.5° |
| C15 | C16 | C17 | H7 | 109.5° | 107.5° |
| C15 | C16 | C17 | H8 | 109.5° | 107.6° |
| C15 | C16 | H7 | H8 | 144.6° | 145.8° |
| C16 | C15 | C17 | H9 | 109.4° | 107.5° |
| C16 | C15 | C17 | H10 | 109.4° | 107.5° |
| C15 | C17 | H9 | H10 | 144.9° | 145.7° |
| C17 | C16 | H7 | H8 | 144.7° | 145.6° |
| C16 | C17 | H9 | H10 | 144.8° | 145.6° |
| H3 | C6 | C1 | H14 | 0.6° | 0.0° |
| H4 | C9 | C10 | H5 | 0.3° | 0.0° |
| H5 | C10 | C11 | H6 | 0.7° | 0.0° |
| H7 | C16 | C17 | H9 | 141.1° | 145.0° |
| H7 | C16 | C17 | H10 | 0.0° | 0.1° |
| H7 | C16 | C15 | H11 | 143.9° | 0.1° |
| H8 | C16 | C17 | H9 | 0.1° | 0.1° |
| H8 | C16 | C17 | H10 | 141.0° | 144.9° |
| H8 | C16 | C15 | H11 | 3.0° | 145.0° |
| H9 | C17 | C15 | H11 | 2.7° | 145.0° |
| H10 | C17 | C15 | H11 | 143.9° | 0.0° |
