Y1D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| N | C | sing | 1.35Å | 1.41Å | |
| C1 | N | sing | 1.40Å | 1.42Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| F | C4 | sing | 1.35Å | 1.32Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| F1 | C6 | sing | 1.35Å | 1.35Å | |
| C | N1 | sing | 1.35Å | 1.48Å | |
| N1 | C7 | sing | 1.47Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | O1 | doub | 1.22Å | 1.20Å | |
| C10 | C9 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | doub | 1.37Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.34Å | Aromatic |
| C13 | O2 | sing | 1.34Å | 1.38Å | Aromatic |
| O2 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| C14 | N2 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.49Å | |
| N1 | C15 | sing | 1.47Å | 1.47Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 120.9° | 120.0° |
| O | C | N1 | 122.9° | 120.0° |
| C | N | C1 | 122.7° | 120.0° |
| N | C | N1 | 116.1° | 120.0° |
| C | N | H | 118.6° | 120.0° |
| N | C1 | C2 | 119.7° | 120.0° |
| N | C1 | C6 | 120.8° | 120.1° |
| C1 | N | H | 118.7° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C2 | C1 | C6 | 119.4° | 119.9° |
| C1 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.1° |
| C3 | C2 | H1 | 119.6° | 120.1° |
| C2 | C3 | H2 | 120.4° | 119.9° |
| C3 | C4 | F | 118.5° | 120.0° |
| C3 | C4 | C5 | 122.2° | 120.1° |
| C4 | C3 | H2 | 120.5° | 119.9° |
| F | C4 | C5 | 119.4° | 119.9° |
| C4 | C5 | C6 | 117.9° | 120.0° |
| C4 | C5 | H3 | 121.0° | 120.0° |
| C5 | C6 | C1 | 120.6° | 120.0° |
| C5 | C6 | F1 | 119.8° | 120.0° |
| C6 | C5 | H3 | 121.0° | 120.0° |
| C1 | C6 | F1 | 119.5° | 120.1° |
| C | N1 | C7 | 117.7° | 120.6° |
| C | N1 | C15 | 114.7° | 120.6° |
| N1 | C7 | C8 | 116.1° | 108.6° |
| C7 | N1 | C15 | 116.6° | 118.8° |
| N1 | C7 | H5 | 107.8° | 109.6° |
| N1 | C7 | H4 | 107.8° | 109.6° |
| C7 | C8 | N2 | 106.4° | 108.7° |
| C8 | C7 | H5 | 107.8° | 109.6° |
| C8 | C7 | H4 | 107.8° | 109.6° |
| C7 | C8 | H7 | 110.2° | 109.6° |
| C7 | C8 | H6 | 110.3° | 109.6° |
| C8 | N2 | C9 | 120.8° | 120.6° |
| C8 | N2 | C14 | 112.6° | 118.8° |
| N2 | C8 | H7 | 110.3° | 109.6° |
| N2 | C8 | H6 | 110.2° | 109.6° |
| N2 | C9 | O1 | 118.7° | 120.0° |
| N2 | C9 | C10 | 119.2° | 120.0° |
| C9 | N2 | C14 | 113.8° | 120.6° |
| O1 | C9 | C10 | 121.8° | 120.0° |
| C9 | C10 | C11 | 131.6° | 126.0° |
| C9 | C10 | O2 | 116.6° | 126.0° |
| C10 | C11 | C12 | 106.3° | 106.7° |
| C11 | C10 | O2 | 111.5° | 108.0° |
| C10 | C11 | H8 | 126.9° | 126.7° |
| C11 | C12 | C13 | 106.2° | 107.1° |
| C12 | C11 | H8 | 126.9° | 126.6° |
| C11 | C12 | H9 | 126.9° | 126.5° |
| C12 | C13 | O2 | 110.9° | 108.8° |
| C12 | C13 | H10 | 124.6° | 125.6° |
| C13 | C12 | H9 | 126.9° | 126.5° |
| C13 | O2 | C10 | 105.1° | 109.4° |
| O2 | C13 | H10 | 124.6° | 125.6° |
| N2 | C14 | C15 | 113.8° | 108.6° |
| N2 | C14 | H12 | 108.3° | 109.7° |
| N2 | C14 | H11 | 108.4° | 109.6° |
| C14 | C15 | N1 | 115.6° | 108.7° |
| C14 | C15 | H14 | 107.9° | 109.7° |
| C14 | C15 | H13 | 107.9° | 109.7° |
| C15 | C14 | H12 | 108.4° | 109.6° |
| C15 | C14 | H11 | 108.4° | 109.6° |
| N1 | C15 | H14 | 107.9° | 109.6° |
| N1 | C15 | H13 | 107.9° | 109.6° |
| H5 | C7 | H4 | 109.5° | 109.7° |
| H7 | C8 | H6 | 109.5° | 109.7° |
| H14 | C15 | H13 | 109.5° | 109.7° |
| H12 | C14 | H11 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | N1 | 178.7° | 180.0° |
| O | C | N | C1 | 0.8° | 3.9° |
| O | C | N1 | C7 | 69.0° | 175.1° |
| O | C | N1 | C15 | 148.1° | 5.2° |
| O | C | N | H | 179.2° | 176.2° |
| C | N | C1 | H | 180.0° | 179.9° |
| C | N | C1 | C2 | 123.2° | 24.5° |
| C | N | C1 | C6 | 58.1° | 155.5° |
| N | C | N1 | C7 | 112.3° | 4.9° |
| N | C | N1 | C15 | 30.6° | 174.8° |
| N | C1 | C2 | C6 | 178.7° | 180.0° |
| N | C1 | C2 | C3 | 178.7° | 180.0° |
| N | C1 | C6 | C5 | 179.5° | 180.0° |
| N | C1 | C6 | F1 | 0.8° | 0.0° |
| C1 | N | C | N1 | 179.5° | 176.2° |
| N | C1 | C2 | H1 | 1.4° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | F1 | 177.9° | 180.0° |
| C2 | C1 | N | H | 56.8° | 155.6° |
| C1 | C2 | C3 | H2 | 179.2° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | F | 178.7° | 179.8° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C3 | C4 | F | C5 | 179.4° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C4 | C3 | C2 | H1 | 179.2° | 179.9° |
| F | C4 | C5 | C6 | 179.6° | 179.8° |
| F | C4 | C5 | H3 | 0.5° | 0.2° |
| F | C4 | C3 | H2 | 1.3° | 0.2° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.9° | 0.0° |
| C4 | C5 | C6 | F1 | 177.8° | 180.0° |
| C5 | C4 | C3 | H2 | 179.3° | 180.0° |
| C5 | C6 | C1 | F1 | 178.7° | 180.0° |
| C1 | C6 | C5 | H3 | 179.2° | 180.0° |
| C6 | C1 | N | H | 122.0° | 24.4° |
| C6 | C1 | C2 | H1 | 179.9° | 179.9° |
| F1 | C6 | C5 | H3 | 2.2° | 0.1° |
| C | N1 | C7 | C15 | 142.2° | 179.7° |
| C | N1 | C7 | C8 | 160.2° | 124.5° |
| C | N1 | C15 | C14 | 179.6° | 124.5° |
| C | N1 | C7 | H5 | 39.2° | 115.7° |
| C | N1 | C7 | H4 | 78.9° | 4.8° |
| C | N1 | C15 | H14 | 58.7° | 4.7° |
| C | N1 | C15 | H13 | 59.5° | 115.7° |
| N1 | C | N | H | 0.5° | 3.8° |
| N1 | C7 | C8 | H5 | 121.0° | 119.8° |
| N1 | C7 | C8 | H4 | 121.0° | 119.7° |
| N1 | C7 | C8 | N2 | 31.2° | 49.4° |
| C7 | N1 | C15 | C14 | 36.3° | 55.2° |
| N1 | C7 | H5 | H4 | 117.0° | 120.4° |
| N1 | C7 | C8 | H7 | 88.3° | 169.2° |
| N1 | C7 | C8 | H6 | 150.7° | 70.3° |
| C7 | N1 | C15 | H14 | 84.6° | 175.0° |
| C7 | N1 | C15 | H13 | 157.1° | 64.6° |
| C7 | C8 | N2 | H7 | 119.5° | 119.8° |
| C7 | C8 | N2 | H6 | 119.5° | 119.8° |
| C7 | C8 | N2 | C9 | 154.1° | 124.7° |
| C7 | C8 | N2 | C14 | 66.7° | 55.2° |
| C8 | C7 | N1 | C15 | 18.0° | 55.2° |
| C8 | C7 | H5 | H4 | 117.0° | 120.4° |
| C7 | C8 | H7 | H6 | 121.4° | 120.4° |
| C8 | N2 | C9 | C14 | 138.7° | 180.0° |
| C8 | N2 | C9 | O1 | 110.5° | 172.3° |
| C8 | N2 | C9 | C10 | 75.1° | 7.7° |
| C8 | N2 | C14 | C15 | 50.7° | 55.2° |
| N2 | C8 | C7 | H5 | 152.2° | 70.3° |
| N2 | C8 | C7 | H4 | 89.8° | 169.2° |
| N2 | C8 | H7 | H6 | 121.4° | 120.4° |
| C8 | N2 | C14 | H12 | 70.0° | 64.5° |
| C8 | N2 | C14 | H11 | 171.3° | 174.9° |
| N2 | C9 | O1 | C10 | 174.2° | 180.0° |
| N2 | C9 | C10 | C11 | 170.7° | 174.1° |
| N2 | C9 | C10 | O2 | 2.3° | 6.2° |
| C9 | N2 | C14 | C15 | 167.2° | 124.8° |
| C9 | N2 | C8 | H7 | 86.3° | 5.0° |
| C9 | N2 | C8 | H6 | 34.6° | 115.5° |
| C9 | N2 | C14 | H12 | 72.2° | 115.5° |
| C9 | N2 | C14 | H11 | 46.5° | 5.0° |
| O1 | C9 | C10 | C11 | 3.5° | 5.9° |
| O1 | C9 | C10 | O2 | 176.5° | 173.8° |
| O1 | C9 | N2 | C14 | 28.3° | 7.7° |
| C9 | C10 | C11 | O2 | 173.3° | 179.7° |
| C9 | C10 | C11 | C12 | 172.0° | 180.0° |
| C9 | C10 | O2 | C13 | 173.3° | 179.8° |
| C10 | C9 | N2 | C14 | 146.1° | 172.3° |
| C9 | C10 | C11 | H8 | 8.0° | 0.1° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.9° | 0.0° |
| C11 | C10 | O2 | C13 | 1.1° | 0.5° |
| C10 | C11 | C12 | H9 | 179.1° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | O2 | 0.3° | 0.3° |
| C12 | C11 | C10 | O2 | 1.3° | 0.3° |
| C11 | C12 | C13 | H10 | 179.7° | 179.8° |
| C12 | C13 | O2 | H10 | 180.0° | 179.5° |
| C12 | C13 | O2 | C10 | 0.5° | 0.5° |
| C13 | C12 | C11 | H8 | 179.0° | 180.0° |
| O2 | C13 | C12 | H9 | 179.7° | 179.7° |
| C10 | O2 | C13 | H10 | 179.6° | 180.0° |
| O2 | C10 | C11 | H8 | 178.7° | 179.7° |
| N2 | C14 | C15 | H12 | 120.6° | 119.8° |
| N2 | C14 | C15 | H11 | 120.7° | 119.7° |
| N2 | C14 | C15 | N1 | 3.0° | 49.4° |
| C14 | N2 | C8 | H7 | 52.9° | 175.0° |
| C14 | N2 | C8 | H6 | 173.8° | 64.5° |
| N2 | C14 | C15 | H14 | 117.9° | 169.2° |
| N2 | C14 | C15 | H13 | 123.9° | 70.3° |
| N2 | C14 | H12 | H11 | 118.0° | 120.5° |
| C14 | C15 | N1 | H14 | 120.9° | 119.8° |
| C14 | C15 | N1 | H13 | 120.9° | 119.8° |
| C14 | C15 | H14 | H13 | 117.2° | 120.5° |
| C15 | C14 | H12 | H11 | 118.0° | 120.4° |
| C15 | N1 | C7 | H5 | 103.0° | 64.5° |
| C15 | N1 | C7 | H4 | 138.9° | 174.9° |
| N1 | C15 | H14 | H13 | 117.2° | 120.3° |
| N1 | C15 | C14 | H12 | 123.6° | 70.3° |
| N1 | C15 | C14 | H11 | 117.6° | 169.2° |
| H5 | C7 | C8 | H7 | 32.6° | 49.4° |
| H5 | C7 | C8 | H6 | 88.3° | 169.9° |
| H4 | C7 | C8 | H7 | 150.7° | 71.1° |
| H4 | C7 | C8 | H6 | 29.7° | 49.4° |
| H10 | C13 | C12 | H9 | 0.3° | 0.2° |
| H14 | C15 | C14 | H12 | 2.7° | 49.4° |
| H14 | C15 | C14 | H11 | 121.5° | 71.1° |
| H13 | C15 | C14 | H12 | 115.5° | 169.9° |
| H13 | C15 | C14 | H11 | 3.2° | 49.4° |
| H8 | C11 | C12 | H9 | 0.9° | 0.0° |
| H1 | C2 | C3 | H2 | 0.8° | 0.1° |
