67Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| O4 | C3 | doub | 1.21Å | 1.22Å | |
| C3 | N5 | sing | 1.35Å | 1.36Å | |
| N5 | C6 | sing | 1.47Å | 1.44Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C15 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 113.9° | 109.5° |
| C2 | O1 | H7 | 109.5° | 114.0° |
| O1 | C2 | H8 | 108.3° | 109.5° |
| O1 | C2 | H9 | 108.3° | 109.5° |
| C2 | C3 | O4 | 122.2° | 120.0° |
| C2 | C3 | N5 | 114.3° | 120.0° |
| C3 | C2 | H8 | 108.3° | 109.5° |
| C3 | C2 | H9 | 108.3° | 109.5° |
| O4 | C3 | N5 | 123.5° | 120.0° |
| C3 | N5 | C6 | 124.8° | 120.0° |
| C3 | N5 | H10 | 117.6° | 120.0° |
| N5 | C6 | C15 | 109.0° | 109.2° |
| N5 | C6 | C7 | 108.8° | 109.2° |
| N5 | C6 | H1 | 109.9° | 109.2° |
| C6 | N5 | H10 | 117.6° | 120.1° |
| C13 | C14 | C15 | 120.6° | 120.6° |
| C14 | C13 | C12 | 118.9° | 119.8° |
| C14 | C13 | H6 | 120.5° | 120.2° |
| C13 | C14 | H15 | 119.7° | 119.7° |
| C14 | C15 | C6 | 116.7° | 117.7° |
| C14 | C15 | C10 | 120.7° | 119.6° |
| C15 | C14 | H15 | 119.7° | 119.7° |
| C15 | C6 | C7 | 111.4° | 110.6° |
| C6 | C15 | C10 | 122.6° | 122.6° |
| C15 | C6 | H1 | 108.8° | 109.3° |
| C6 | C7 | C8 | 110.3° | 108.4° |
| C7 | C6 | H1 | 108.9° | 109.2° |
| C6 | C7 | H2 | 109.3° | 109.6° |
| C6 | C7 | H3 | 109.3° | 109.7° |
| C13 | C12 | C11 | 120.4° | 119.8° |
| C12 | C13 | H6 | 120.5° | 120.1° |
| C13 | C12 | H14 | 119.8° | 120.1° |
| C15 | C10 | C11 | 118.5° | 119.8° |
| C15 | C10 | C9 | 121.8° | 122.6° |
| C7 | C8 | C9 | 108.1° | 108.4° |
| C8 | C7 | H2 | 109.3° | 109.6° |
| C8 | C7 | H3 | 109.3° | 109.7° |
| C7 | C8 | H4 | 109.8° | 109.7° |
| C7 | C8 | H5 | 109.8° | 109.6° |
| C12 | C11 | C10 | 120.9° | 120.5° |
| C12 | C11 | H13 | 119.5° | 119.7° |
| C11 | C12 | H14 | 119.8° | 120.1° |
| C11 | C10 | C9 | 119.7° | 117.7° |
| C10 | C11 | H13 | 119.6° | 119.8° |
| C10 | C9 | C8 | 106.9° | 110.6° |
| C10 | C9 | H11 | 110.1° | 109.3° |
| C10 | C9 | H12 | 110.1° | 109.3° |
| C9 | C8 | H4 | 109.8° | 109.7° |
| C9 | C8 | H5 | 109.8° | 109.7° |
| C8 | C9 | H11 | 110.1° | 109.2° |
| C8 | C9 | H12 | 110.1° | 109.2° |
| H2 | C7 | H3 | 109.5° | 109.7° |
| H4 | C8 | H5 | 109.5° | 109.7° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H8 | 120.6° | 120.0° |
| O1 | C2 | C3 | H9 | 120.6° | 120.0° |
| O1 | C2 | C3 | O4 | 71.8° | 0.0° |
| O1 | C2 | C3 | N5 | 107.1° | 180.0° |
| O1 | C2 | H8 | H9 | 118.0° | 120.0° |
| C2 | C3 | O4 | N5 | 178.9° | 180.0° |
| C2 | C3 | N5 | C6 | 178.7° | 180.0° |
| C3 | C2 | O1 | H7 | 180.0° | 179.9° |
| C3 | C2 | H8 | H9 | 118.0° | 120.0° |
| C2 | C3 | N5 | H10 | 1.3° | 0.0° |
| O4 | C3 | N5 | C6 | 2.4° | 0.0° |
| O4 | C3 | C2 | H8 | 48.8° | 120.0° |
| O4 | C3 | C2 | H9 | 167.5° | 120.0° |
| O4 | C3 | N5 | H10 | 177.6° | 180.0° |
| C3 | N5 | C6 | H10 | 180.0° | 180.0° |
| C3 | N5 | C6 | C15 | 137.7° | 85.0° |
| C3 | N5 | C6 | C7 | 100.6° | 153.9° |
| C3 | N5 | C6 | H1 | 18.6° | 34.4° |
| N5 | C3 | C2 | H8 | 132.2° | 60.0° |
| N5 | C3 | C2 | H9 | 13.5° | 60.0° |
| N5 | C6 | C15 | C14 | 55.4° | 42.3° |
| N5 | C6 | C15 | C7 | 120.1° | 120.3° |
| N5 | C6 | C15 | H1 | 119.8° | 119.4° |
| N5 | C6 | C7 | H1 | 119.8° | 119.4° |
| N5 | C6 | C15 | C10 | 122.9° | 137.9° |
| N5 | C6 | C7 | C8 | 157.4° | 171.3° |
| N5 | C6 | C7 | H2 | 37.2° | 51.6° |
| N5 | C6 | C7 | H3 | 82.5° | 69.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C6 | 178.3° | 179.7° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.1° | 0.1° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | H14 | 179.9° | 179.8° |
| C14 | C15 | C6 | C10 | 178.3° | 179.9° |
| C14 | C15 | C6 | C7 | 175.5° | 162.5° |
| C15 | C14 | C13 | C12 | 0.4° | 0.1° |
| C14 | C15 | C10 | C11 | 0.5° | 0.2° |
| C14 | C15 | C10 | C9 | 179.5° | 179.6° |
| C14 | C15 | C6 | H1 | 64.4° | 77.1° |
| C15 | C14 | C13 | H6 | 179.6° | 179.9° |
| C15 | C6 | C7 | H1 | 120.0° | 120.4° |
| C15 | C6 | C7 | C8 | 37.2° | 51.0° |
| C6 | C15 | C10 | C11 | 178.8° | 179.7° |
| C6 | C15 | C10 | C9 | 1.2° | 0.6° |
| C15 | C6 | C7 | H2 | 83.0° | 68.7° |
| C15 | C6 | C7 | H3 | 157.3° | 170.8° |
| C15 | C6 | N5 | H10 | 42.3° | 95.0° |
| C6 | C15 | C14 | H15 | 1.8° | 0.3° |
| C7 | C6 | C15 | C10 | 2.8° | 17.6° |
| C6 | C7 | C8 | H2 | 120.1° | 119.6° |
| C6 | C7 | C8 | H3 | 120.1° | 119.8° |
| C6 | C7 | C8 | C9 | 70.0° | 69.9° |
| C6 | C7 | H2 | H3 | 119.6° | 120.6° |
| C6 | C7 | C8 | H4 | 170.2° | 170.4° |
| C6 | C7 | C8 | H5 | 49.8° | 49.9° |
| C7 | C6 | N5 | H10 | 79.4° | 26.1° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.1° |
| C13 | C12 | C11 | H13 | 179.4° | 179.9° |
| C12 | C13 | C14 | H15 | 179.6° | 180.0° |
| C15 | C10 | C11 | C12 | 0.9° | 0.1° |
| C15 | C10 | C11 | C9 | 180.0° | 179.8° |
| C15 | C10 | C9 | C8 | 28.7° | 17.7° |
| C10 | C15 | C6 | H1 | 117.3° | 102.7° |
| C15 | C10 | C9 | H11 | 148.3° | 102.5° |
| C15 | C10 | C9 | H12 | 90.9° | 138.0° |
| C15 | C10 | C11 | H13 | 179.1° | 179.9° |
| C10 | C15 | C14 | H15 | 179.9° | 179.8° |
| C7 | C8 | C9 | C10 | 62.9° | 51.1° |
| C7 | C8 | C9 | H4 | 119.8° | 119.8° |
| C7 | C8 | C9 | H5 | 119.8° | 119.7° |
| C8 | C7 | C6 | H1 | 82.9° | 69.4° |
| C8 | C7 | H2 | H3 | 119.6° | 120.6° |
| C7 | C8 | H4 | H5 | 120.7° | 120.5° |
| C7 | C8 | C9 | H11 | 177.5° | 69.2° |
| C7 | C8 | C9 | H12 | 56.7° | 171.4° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.1° | 179.7° |
| C11 | C12 | C13 | H6 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 151.3° | 162.5° |
| C11 | C10 | C9 | H11 | 31.7° | 77.2° |
| C11 | C10 | C9 | H12 | 89.1° | 42.2° |
| C10 | C11 | C12 | H14 | 179.4° | 179.9° |
| C10 | C9 | C8 | H11 | 119.6° | 120.3° |
| C10 | C9 | C8 | H12 | 119.6° | 120.3° |
| C10 | C9 | C8 | H4 | 177.3° | 170.9° |
| C10 | C9 | C8 | H5 | 56.9° | 68.6° |
| C10 | C9 | H11 | H12 | 121.2° | 119.5° |
| C9 | C10 | C11 | H13 | 0.8° | 0.3° |
| C9 | C8 | C7 | H2 | 50.1° | 49.8° |
| C9 | C8 | C7 | H3 | 169.9° | 170.4° |
| C9 | C8 | H4 | H5 | 120.6° | 120.6° |
| C8 | C9 | H11 | H12 | 121.2° | 119.4° |
| H1 | C6 | C7 | H2 | 157.0° | 171.0° |
| H1 | C6 | C7 | H3 | 37.2° | 50.4° |
| H1 | C6 | N5 | H10 | 161.4° | 145.5° |
| H2 | C7 | C8 | H4 | 69.7° | 70.0° |
| H2 | C7 | C8 | H5 | 169.9° | 169.5° |
| H3 | C7 | C8 | H4 | 50.1° | 50.6° |
| H3 | C7 | C8 | H5 | 70.3° | 69.9° |
| H4 | C8 | C9 | H11 | 57.8° | 50.6° |
| H4 | C8 | C9 | H12 | 63.1° | 68.8° |
| H5 | C8 | C9 | H11 | 62.7° | 171.1° |
| H5 | C8 | C9 | H12 | 176.5° | 51.7° |
| H6 | C13 | C12 | H14 | 0.1° | 0.1° |
| H6 | C13 | C14 | H15 | 0.4° | 0.0° |
| H7 | O1 | C2 | H8 | 59.3° | 60.0° |
| H7 | O1 | C2 | H9 | 59.4° | 60.1° |
| H13 | C11 | C12 | H14 | 0.6° | 0.0° |
