Y0Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.41Å | |
| O | C1 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.42Å | |
| N | C5 | sing | 1.35Å | 1.41Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | N1 | sing | 1.35Å | 1.46Å | |
| N1 | C6 | sing | 1.47Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C8 | sing | 1.35Å | 1.39Å | |
| C8 | O2 | doub | 1.22Å | 1.21Å | |
| C9 | C8 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.34Å | Aromatic |
| C12 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| O3 | C9 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | N2 | sing | 1.47Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| N1 | C14 | sing | 1.47Å | 1.48Å | |
| C15 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.5° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.5° |
| O | C1 | C2 | 114.2° | 120.0° |
| O | C1 | C16 | 124.6° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C2 | C1 | C16 | 121.2° | 120.0° |
| C1 | C2 | H3 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C3 | C2 | H3 | 120.1° | 120.0° |
| C2 | C3 | H4 | 120.2° | 120.0° |
| C3 | C4 | N | 120.8° | 120.0° |
| C3 | C4 | C15 | 120.6° | 120.0° |
| C4 | C3 | H4 | 120.2° | 120.1° |
| C4 | N | C5 | 121.2° | 120.0° |
| N | C4 | C15 | 118.5° | 120.1° |
| C4 | N | H5 | 119.4° | 119.9° |
| N | C5 | O1 | 120.4° | 120.0° |
| N | C5 | N1 | 120.3° | 120.0° |
| C5 | N | H5 | 119.4° | 120.0° |
| O1 | C5 | N1 | 119.3° | 120.0° |
| C5 | N1 | C6 | 119.6° | 120.6° |
| C5 | N1 | C14 | 122.3° | 120.6° |
| N1 | C6 | C7 | 111.0° | 108.7° |
| C6 | N1 | C14 | 115.0° | 118.8° |
| N1 | C6 | H7 | 109.1° | 109.6° |
| N1 | C6 | H6 | 109.1° | 109.6° |
| C6 | C7 | N2 | 106.2° | 108.7° |
| C7 | C6 | H7 | 109.1° | 109.6° |
| C7 | C6 | H6 | 109.1° | 109.6° |
| C6 | C7 | H9 | 110.3° | 109.6° |
| C6 | C7 | H8 | 110.3° | 109.6° |
| C7 | N2 | C8 | 128.8° | 120.6° |
| C7 | N2 | C13 | 111.7° | 118.8° |
| N2 | C7 | H9 | 110.3° | 109.7° |
| N2 | C7 | H8 | 110.3° | 109.6° |
| N2 | C8 | O2 | 119.2° | 120.0° |
| N2 | C8 | C9 | 121.3° | 120.0° |
| C8 | N2 | C13 | 119.3° | 120.6° |
| O2 | C8 | C9 | 119.4° | 120.0° |
| C8 | C9 | C10 | 131.1° | 126.0° |
| C8 | C9 | O3 | 118.3° | 126.0° |
| C9 | C10 | C11 | 106.1° | 106.7° |
| C10 | C9 | O3 | 110.5° | 108.1° |
| C9 | C10 | H10 | 127.0° | 126.7° |
| C10 | C11 | C12 | 106.3° | 107.1° |
| C11 | C10 | H10 | 126.9° | 126.7° |
| C10 | C11 | H11 | 126.8° | 126.4° |
| C11 | C12 | O3 | 111.6° | 108.8° |
| C12 | C11 | H11 | 126.9° | 126.4° |
| C11 | C12 | H12 | 124.2° | 125.6° |
| C12 | O3 | C9 | 105.5° | 109.3° |
| O3 | C12 | H12 | 124.2° | 125.6° |
| N2 | C13 | C14 | 108.9° | 108.6° |
| N2 | C13 | H13 | 109.6° | 109.6° |
| N2 | C13 | H14 | 109.6° | 109.6° |
| C13 | C14 | N1 | 109.7° | 108.6° |
| C14 | C13 | H13 | 109.6° | 109.6° |
| C14 | C13 | H14 | 109.6° | 109.7° |
| C13 | C14 | H16 | 109.4° | 109.6° |
| C13 | C14 | H15 | 109.4° | 109.6° |
| N1 | C14 | H16 | 109.4° | 109.7° |
| N1 | C14 | H15 | 109.4° | 109.6° |
| C4 | C15 | C16 | 120.3° | 120.0° |
| C4 | C15 | H17 | 119.9° | 120.0° |
| C15 | C16 | C1 | 118.5° | 120.0° |
| C16 | C15 | H17 | 119.9° | 120.0° |
| C15 | C16 | H18 | 120.8° | 120.0° |
| C1 | C16 | H18 | 120.8° | 120.0° |
| H7 | C6 | H6 | 109.5° | 109.7° |
| H9 | C7 | H8 | 109.5° | 109.7° |
| H13 | C13 | H14 | 109.4° | 109.6° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.4° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 145.9° | 180.0° |
| C | O | C1 | C16 | 36.8° | 0.3° |
| O | C | H2 | H | 120.0° | 119.9° |
| O | C | H2 | H1 | 120.0° | 120.1° |
| O | C | H | H1 | 120.0° | 120.0° |
| O | C1 | C2 | C16 | 177.4° | 179.7° |
| O | C1 | C2 | C3 | 176.8° | 179.9° |
| O | C1 | C16 | C15 | 175.4° | 180.0° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| O | C1 | C16 | H18 | 4.6° | 0.1° |
| O | C1 | C2 | H3 | 3.2° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | C16 | C15 | 1.7° | 0.2° |
| C2 | C1 | C16 | H18 | 178.3° | 179.8° |
| C1 | C2 | C3 | H4 | 178.9° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N | 177.9° | 180.0° |
| C2 | C3 | C4 | C15 | 1.7° | 0.3° |
| C3 | C2 | C1 | C16 | 0.6° | 0.2° |
| C3 | C4 | N | C15 | 179.7° | 179.7° |
| C3 | C4 | N | C5 | 62.2° | 36.5° |
| C3 | C4 | C15 | C16 | 0.6° | 0.3° |
| C3 | C4 | C15 | H17 | 179.5° | 179.7° |
| C3 | C4 | N | H5 | 117.8° | 143.6° |
| C4 | C3 | C2 | H3 | 178.8° | 180.0° |
| C4 | N | C5 | H5 | 180.0° | 180.0° |
| C4 | N | C5 | O1 | 2.1° | 7.2° |
| C4 | N | C5 | N1 | 179.5° | 172.8° |
| N | C4 | C15 | C16 | 179.1° | 180.0° |
| N | C4 | C15 | H17 | 0.9° | 0.0° |
| N | C4 | C3 | H4 | 2.0° | 0.0° |
| N | C5 | O1 | N1 | 178.4° | 179.9° |
| N | C5 | N1 | C6 | 171.0° | 175.9° |
| N | C5 | N1 | C14 | 11.7° | 4.4° |
| C5 | N | C4 | C15 | 118.1° | 143.8° |
| O1 | C5 | N1 | C6 | 10.6° | 4.0° |
| O1 | C5 | N1 | C14 | 169.9° | 175.6° |
| O1 | C5 | N | H5 | 177.9° | 172.8° |
| C5 | N1 | C6 | C14 | 160.8° | 179.6° |
| C5 | N1 | C6 | C7 | 149.0° | 124.5° |
| C5 | N1 | C14 | C13 | 149.8° | 124.5° |
| C5 | N1 | C6 | H7 | 28.7° | 115.8° |
| C5 | N1 | C6 | H6 | 90.8° | 4.7° |
| N1 | C5 | N | H5 | 0.5° | 7.3° |
| C5 | N1 | C14 | H16 | 29.7° | 4.7° |
| C5 | N1 | C14 | H15 | 90.2° | 115.8° |
| N1 | C6 | C7 | H7 | 120.2° | 119.7° |
| N1 | C6 | C7 | H6 | 120.2° | 119.8° |
| N1 | C6 | C7 | N2 | 54.5° | 49.4° |
| C6 | N1 | C14 | C13 | 50.1° | 55.2° |
| N1 | C6 | H7 | H6 | 119.3° | 120.4° |
| N1 | C6 | C7 | H9 | 65.0° | 169.2° |
| N1 | C6 | C7 | H8 | 174.0° | 70.3° |
| C6 | N1 | C14 | H16 | 170.1° | 174.9° |
| C6 | N1 | C14 | H15 | 70.0° | 64.6° |
| C6 | C7 | N2 | H9 | 119.5° | 119.8° |
| C6 | C7 | N2 | H8 | 119.5° | 119.7° |
| C6 | C7 | N2 | C8 | 121.0° | 124.8° |
| C6 | C7 | N2 | C13 | 64.7° | 55.2° |
| C7 | C6 | N1 | C14 | 50.3° | 55.2° |
| C7 | C6 | H7 | H6 | 119.3° | 120.4° |
| C6 | C7 | H9 | H8 | 121.5° | 120.4° |
| C7 | N2 | C8 | C13 | 173.9° | 180.0° |
| C7 | N2 | C8 | O2 | 156.0° | 171.9° |
| C7 | N2 | C8 | C9 | 27.1° | 8.2° |
| C7 | N2 | C13 | C14 | 66.9° | 55.2° |
| N2 | C7 | C6 | H7 | 174.7° | 70.3° |
| N2 | C7 | C6 | H6 | 65.7° | 169.2° |
| N2 | C7 | H9 | H8 | 121.6° | 120.4° |
| C7 | N2 | C13 | H13 | 53.1° | 64.5° |
| C7 | N2 | C13 | H14 | 173.2° | 175.1° |
| N2 | C8 | O2 | C9 | 176.9° | 180.0° |
| N2 | C8 | C9 | C10 | 171.9° | 172.9° |
| N2 | C8 | C9 | O3 | 11.8° | 7.6° |
| C8 | N2 | C13 | C14 | 118.2° | 124.8° |
| C8 | N2 | C7 | H9 | 119.5° | 5.0° |
| C8 | N2 | C7 | H8 | 1.5° | 115.5° |
| C8 | N2 | C13 | H13 | 121.8° | 115.5° |
| C8 | N2 | C13 | H14 | 1.7° | 4.9° |
| O2 | C8 | C9 | C10 | 11.2° | 7.2° |
| O2 | C8 | C9 | O3 | 165.1° | 172.3° |
| O2 | C8 | N2 | C13 | 17.9° | 8.1° |
| C8 | C9 | C10 | O3 | 176.5° | 179.6° |
| C8 | C9 | C10 | C11 | 175.6° | 180.0° |
| C8 | C9 | O3 | C12 | 176.2° | 180.0° |
| C9 | C8 | N2 | C13 | 159.0° | 171.9° |
| C8 | C9 | C10 | H10 | 4.4° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.7° | 0.3° |
| C10 | C9 | O3 | C12 | 0.8° | 0.4° |
| C9 | C10 | C11 | H11 | 179.3° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | O3 | 0.3° | 0.0° |
| C11 | C10 | C9 | O3 | 1.0° | 0.4° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C12 | O3 | H12 | 180.0° | 179.9° |
| C11 | C12 | O3 | C9 | 0.3° | 0.3° |
| C12 | C11 | C10 | H10 | 179.3° | 180.0° |
| O3 | C12 | C11 | H11 | 179.7° | 179.9° |
| O3 | C9 | C10 | H10 | 179.1° | 179.8° |
| C9 | O3 | C12 | H12 | 179.7° | 179.7° |
| N2 | C13 | C14 | H13 | 119.9° | 119.8° |
| N2 | C13 | C14 | H14 | 119.9° | 119.8° |
| N2 | C13 | C14 | N1 | 56.0° | 49.4° |
| C13 | N2 | C7 | H9 | 54.8° | 175.0° |
| C13 | N2 | C7 | H8 | 175.8° | 64.5° |
| N2 | C13 | H13 | H14 | 120.3° | 120.4° |
| N2 | C13 | C14 | H16 | 176.0° | 169.2° |
| N2 | C13 | C14 | H15 | 64.1° | 70.3° |
| C13 | C14 | N1 | H16 | 120.0° | 119.7° |
| C13 | C14 | N1 | H15 | 120.0° | 119.7° |
| C14 | C13 | H13 | H14 | 120.2° | 120.5° |
| C13 | C14 | H16 | H15 | 119.9° | 120.4° |
| C14 | N1 | C6 | H7 | 170.5° | 64.6° |
| C14 | N1 | C6 | H6 | 69.9° | 175.0° |
| N1 | C14 | C13 | H13 | 64.0° | 70.3° |
| N1 | C14 | C13 | H14 | 175.9° | 169.2° |
| N1 | C14 | H16 | H15 | 119.9° | 120.4° |
| C4 | C15 | C16 | H17 | 180.0° | 180.0° |
| C4 | C15 | C16 | C1 | 1.1° | 0.0° |
| C15 | C4 | N | H5 | 61.9° | 36.1° |
| C4 | C15 | C16 | H18 | 178.9° | 180.0° |
| C15 | C4 | C3 | H4 | 178.3° | 179.7° |
| C15 | C16 | C1 | H18 | 180.0° | 180.0° |
| C1 | C16 | C15 | H17 | 178.9° | 180.0° |
| C16 | C1 | C2 | H3 | 179.5° | 179.7° |
| H7 | C6 | C7 | H9 | 55.2° | 49.5° |
| H7 | C6 | C7 | H8 | 65.8° | 170.0° |
| H6 | C6 | C7 | H9 | 174.8° | 71.0° |
| H6 | C6 | C7 | H8 | 53.8° | 49.5° |
| H10 | C10 | C11 | H11 | 0.7° | 0.1° |
| H13 | C13 | C14 | H16 | 56.0° | 49.4° |
| H13 | C13 | C14 | H15 | 176.0° | 169.9° |
| H14 | C13 | C14 | H16 | 64.1° | 71.0° |
| H14 | C13 | C14 | H15 | 55.9° | 49.5° |
| H17 | C15 | C16 | H18 | 1.1° | 0.1° |
| H2 | C | H | H1 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| H3 | C2 | C3 | H4 | 1.1° | 0.0° |
