Y1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | N | sing | 1.46Å | 1.48Å | |
| N | C3 | sing | 1.35Å | 1.39Å | |
| O | C3 | doub | 1.22Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.48Å | |
| N1 | C4 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C6 | sing | 1.35Å | 1.38Å | |
| C6 | O1 | doub | 1.22Å | 1.21Å | |
| C7 | C6 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | O2 | sing | 1.34Å | 1.39Å | Aromatic |
| O2 | C7 | sing | 1.35Å | 1.37Å | Aromatic |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N1 | C12 | sing | 1.47Å | 1.50Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 111.4° | 109.5° |
| C | C1 | N | 108.7° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C | C1 | H3 | 108.4° | 109.4° |
| C2 | C1 | N | 110.5° | 109.5° |
| C2 | C1 | H3 | 108.4° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | N | C3 | 119.3° | 120.0° |
| C1 | N | H7 | 120.3° | 120.0° |
| N | C1 | H3 | 109.3° | 109.5° |
| N | C3 | O | 121.8° | 120.0° |
| N | C3 | N1 | 116.3° | 120.0° |
| C3 | N | H7 | 120.4° | 120.0° |
| O | C3 | N1 | 121.9° | 120.0° |
| C3 | N1 | C4 | 116.1° | 120.6° |
| C3 | N1 | C12 | 118.3° | 120.6° |
| N1 | C4 | C5 | 115.2° | 108.6° |
| C4 | N1 | C12 | 118.7° | 118.8° |
| N1 | C4 | H9 | 108.0° | 109.6° |
| N1 | C4 | H8 | 108.0° | 109.6° |
| C4 | C5 | N2 | 104.6° | 108.6° |
| C5 | C4 | H9 | 108.0° | 109.6° |
| C5 | C4 | H8 | 108.0° | 109.6° |
| C4 | C5 | H11 | 110.7° | 109.6° |
| C4 | C5 | H10 | 110.7° | 109.6° |
| C5 | N2 | C6 | 122.1° | 120.6° |
| C5 | N2 | C11 | 110.0° | 118.8° |
| N2 | C5 | H11 | 110.7° | 109.7° |
| N2 | C5 | H10 | 110.7° | 109.6° |
| N2 | C6 | O1 | 119.4° | 120.0° |
| N2 | C6 | C7 | 121.2° | 120.0° |
| C6 | N2 | C11 | 120.3° | 120.6° |
| O1 | C6 | C7 | 119.3° | 120.0° |
| C6 | C7 | C8 | 128.6° | 126.0° |
| C6 | C7 | O2 | 120.4° | 126.0° |
| C7 | C8 | C9 | 106.3° | 106.7° |
| C8 | C7 | O2 | 110.8° | 108.0° |
| C7 | C8 | H12 | 126.9° | 126.6° |
| C8 | C9 | C10 | 106.8° | 107.2° |
| C9 | C8 | H12 | 126.8° | 126.7° |
| C8 | C9 | H13 | 126.6° | 126.4° |
| C9 | C10 | O2 | 111.1° | 108.7° |
| C9 | C10 | H14 | 124.5° | 125.7° |
| C10 | C9 | H13 | 126.6° | 126.4° |
| C10 | O2 | C7 | 105.0° | 109.4° |
| O2 | C10 | H14 | 124.4° | 125.6° |
| N2 | C11 | C12 | 107.5° | 108.6° |
| N2 | C11 | H15 | 110.0° | 109.6° |
| N2 | C11 | H16 | 110.0° | 109.6° |
| C11 | C12 | N1 | 117.7° | 108.6° |
| C12 | C11 | H15 | 110.0° | 109.6° |
| C12 | C11 | H16 | 110.0° | 109.8° |
| C11 | C12 | H18 | 107.4° | 109.6° |
| C11 | C12 | H17 | 107.4° | 109.6° |
| N1 | C12 | H18 | 107.4° | 109.6° |
| N1 | C12 | H17 | 107.4° | 109.6° |
| H9 | C4 | H8 | 109.4° | 109.8° |
| H11 | C5 | H10 | 109.4° | 109.7° |
| H2 | C | H1 | 109.4° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.4° | 109.7° |
| H18 | C12 | H17 | 109.5° | 109.8° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H4 | C2 | H6 | 109.4° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 120.9° | 120.0° |
| C | C1 | C2 | H3 | 119.3° | 119.9° |
| C | C1 | N | H3 | 118.2° | 119.9° |
| C | C1 | N | C3 | 171.6° | 85.0° |
| C | C1 | N | H7 | 8.4° | 95.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 180.0° | 60.1° |
| C | C1 | C2 | H5 | 60.0° | 180.0° |
| C | C1 | C2 | H6 | 60.0° | 60.0° |
| C2 | C1 | N | H3 | 119.2° | 120.0° |
| C2 | C1 | N | C3 | 65.8° | 155.0° |
| C2 | C1 | N | H7 | 114.2° | 25.0° |
| C2 | C1 | C | H2 | 180.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 180.0° |
| C2 | C1 | C | H | 60.0° | 60.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C1 | N | C3 | H7 | 180.0° | 180.0° |
| C1 | N | C3 | O | 30.9° | 5.2° |
| C1 | N | C3 | N1 | 148.8° | 174.8° |
| N | C1 | C | H2 | 58.0° | 180.0° |
| N | C1 | C | H1 | 62.0° | 60.0° |
| N | C1 | C | H | 178.0° | 60.0° |
| N | C1 | C2 | H4 | 59.1° | 60.0° |
| N | C1 | C2 | H5 | 179.1° | 60.0° |
| N | C1 | C2 | H6 | 60.9° | 180.0° |
| N | C3 | O | N1 | 179.7° | 180.0° |
| N | C3 | N1 | C4 | 165.9° | 5.3° |
| N | C3 | N1 | C12 | 15.3° | 174.5° |
| C3 | N | C1 | H3 | 53.5° | 35.0° |
| O | C3 | N1 | C4 | 14.3° | 174.7° |
| O | C3 | N1 | C12 | 164.9° | 5.5° |
| O | C3 | N | H7 | 149.1° | 174.8° |
| C3 | N1 | C4 | C12 | 150.5° | 179.7° |
| C3 | N1 | C4 | C5 | 136.4° | 124.5° |
| C3 | N1 | C12 | C11 | 142.0° | 124.5° |
| C3 | N1 | C4 | H9 | 15.5° | 115.8° |
| C3 | N1 | C4 | H8 | 102.8° | 4.8° |
| N1 | C3 | N | H7 | 31.2° | 5.2° |
| C3 | N1 | C12 | H18 | 20.8° | 4.8° |
| C3 | N1 | C12 | H17 | 96.8° | 115.8° |
| N1 | C4 | C5 | H9 | 120.9° | 119.7° |
| N1 | C4 | C5 | H8 | 120.8° | 119.7° |
| N1 | C4 | C5 | N2 | 44.4° | 49.4° |
| C4 | N1 | C12 | C11 | 7.8° | 55.3° |
| N1 | C4 | H9 | H8 | 117.4° | 120.4° |
| N1 | C4 | C5 | H11 | 74.8° | 169.2° |
| N1 | C4 | C5 | H10 | 163.7° | 70.3° |
| C4 | N1 | C12 | H18 | 129.0° | 175.0° |
| C4 | N1 | C12 | H17 | 113.3° | 64.5° |
| C4 | C5 | N2 | H11 | 119.2° | 119.8° |
| C4 | C5 | N2 | H10 | 119.2° | 119.7° |
| C4 | C5 | N2 | C6 | 135.1° | 124.8° |
| C4 | C5 | N2 | C11 | 75.4° | 55.3° |
| C5 | C4 | N1 | C12 | 14.1° | 55.2° |
| C5 | C4 | H9 | H8 | 117.4° | 120.5° |
| C4 | C5 | H11 | H10 | 122.2° | 120.4° |
| C5 | N2 | C6 | C11 | 146.5° | 180.0° |
| C5 | N2 | C6 | O1 | 137.5° | 6.5° |
| C5 | N2 | C6 | C7 | 46.8° | 173.5° |
| C5 | N2 | C11 | C12 | 69.6° | 55.2° |
| N2 | C5 | C4 | H9 | 165.3° | 70.3° |
| N2 | C5 | C4 | H8 | 76.4° | 169.1° |
| N2 | C5 | H11 | H10 | 122.2° | 120.4° |
| C5 | N2 | C11 | H15 | 50.2° | 64.5° |
| C5 | N2 | C11 | H16 | 170.7° | 175.2° |
| N2 | C6 | O1 | C7 | 175.7° | 179.9° |
| N2 | C6 | C7 | C8 | 178.1° | 172.6° |
| N2 | C6 | C7 | O2 | 2.9° | 7.2° |
| C6 | N2 | C11 | C12 | 140.3° | 124.8° |
| C6 | N2 | C5 | H11 | 105.7° | 5.0° |
| C6 | N2 | C5 | H10 | 15.8° | 115.5° |
| C6 | N2 | C11 | H15 | 100.0° | 115.5° |
| C6 | N2 | C11 | H16 | 20.5° | 4.9° |
| O1 | C6 | C7 | C8 | 2.5° | 7.4° |
| O1 | C6 | C7 | O2 | 172.8° | 172.9° |
| O1 | C6 | N2 | C11 | 9.0° | 173.4° |
| C6 | C7 | C8 | O2 | 175.6° | 179.8° |
| C6 | C7 | C8 | C9 | 174.7° | 180.0° |
| C6 | C7 | O2 | C10 | 175.4° | 179.8° |
| C7 | C6 | N2 | C11 | 166.6° | 6.5° |
| C6 | C7 | C8 | H12 | 5.4° | 0.0° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C7 | O2 | C10 | 0.7° | 0.4° |
| C7 | C8 | C9 | H13 | 179.1° | 180.0° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | O2 | 0.5° | 0.2° |
| C9 | C8 | C7 | O2 | 1.0° | 0.2° |
| C8 | C9 | C10 | H14 | 179.5° | 179.8° |
| C9 | C10 | O2 | H14 | 180.0° | 179.6° |
| C9 | C10 | O2 | C7 | 0.1° | 0.4° |
| C10 | C9 | C8 | H12 | 179.1° | 180.0° |
| O2 | C10 | C9 | H13 | 179.5° | 179.8° |
| O2 | C7 | C8 | H12 | 179.0° | 179.8° |
| C7 | O2 | C10 | H14 | 179.9° | 180.0° |
| N2 | C11 | C12 | H15 | 119.7° | 119.7° |
| N2 | C11 | C12 | H16 | 119.7° | 119.8° |
| N2 | C11 | C12 | N1 | 33.1° | 49.4° |
| C11 | N2 | C5 | H11 | 43.9° | 175.0° |
| C11 | N2 | C5 | H10 | 165.4° | 64.5° |
| N2 | C11 | H15 | H16 | 120.9° | 120.4° |
| N2 | C11 | C12 | H18 | 154.3° | 169.1° |
| N2 | C11 | C12 | H17 | 88.1° | 70.3° |
| C11 | C12 | N1 | H18 | 121.2° | 119.7° |
| C11 | C12 | N1 | H17 | 121.2° | 119.7° |
| C12 | C11 | H15 | H16 | 120.9° | 120.5° |
| C11 | C12 | H18 | H17 | 116.3° | 120.5° |
| C12 | N1 | C4 | H9 | 135.0° | 64.5° |
| C12 | N1 | C4 | H8 | 106.7° | 175.0° |
| N1 | C12 | C11 | H15 | 86.6° | 70.3° |
| N1 | C12 | C11 | H16 | 152.8° | 169.2° |
| N1 | C12 | H18 | H17 | 116.3° | 120.4° |
| H9 | C4 | C5 | H11 | 46.1° | 49.5° |
| H9 | C4 | C5 | H10 | 75.4° | 170.0° |
| H8 | C4 | C5 | H11 | 164.3° | 71.1° |
| H8 | C4 | C5 | H10 | 42.8° | 49.4° |
| H12 | C8 | C9 | H13 | 0.9° | 0.0° |
| H14 | C10 | C9 | H13 | 0.5° | 0.2° |
| H7 | N | C1 | H3 | 126.6° | 145.0° |
| H2 | C | H1 | H | 120.0° | 119.9° |
| H2 | C | C1 | H3 | 60.8° | 60.0° |
| H1 | C | C1 | H3 | 179.3° | 60.0° |
| H | C | C1 | H3 | 59.3° | 180.0° |
| H3 | C1 | C2 | H4 | 60.7° | 180.0° |
| H3 | C1 | C2 | H5 | 59.3° | 60.0° |
| H3 | C1 | C2 | H6 | 179.3° | 59.9° |
| H15 | C11 | C12 | H18 | 34.6° | 49.4° |
| H15 | C11 | C12 | H17 | 152.2° | 170.0° |
| H16 | C11 | C12 | H18 | 86.0° | 71.1° |
| H16 | C11 | C12 | H17 | 31.7° | 49.5° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
