47Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | sing | 1.35Å | 1.38Å | Aromatic |
| O | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.48Å | |
| N | C2 | sing | 1.35Å | 1.35Å | |
| N | C3 | doub | 1.31Å | 1.30Å | |
| C1 | C11 | doub | 1.35Å | 1.34Å | Aromatic |
| C2 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.37Å | |
| C11 | C10 | sing | 1.44Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.47Å | 1.42Å | |
| N1 | C9 | sing | 1.40Å | 1.42Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C9 | N3 | doub | 1.31Å | 1.27Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O | C2 | 107.9° | 110.9° |
| O | C1 | C | 115.8° | 125.1° |
| O | C1 | C11 | 110.4° | 109.8° |
| O | C2 | N | 123.9° | 132.9° |
| O | C2 | C10 | 108.5° | 107.2° |
| C | C1 | C11 | 133.7° | 125.1° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.5° | 109.4° |
| C2 | N | C3 | 113.1° | 119.5° |
| N | C2 | C10 | 127.7° | 119.9° |
| N | C3 | N1 | 126.3° | 123.7° |
| N | C3 | H21 | 116.9° | 118.3° |
| C1 | C11 | C10 | 106.3° | 105.8° |
| C1 | C11 | C12 | 129.1° | 127.1° |
| C2 | C10 | C11 | 106.8° | 106.3° |
| C2 | C10 | C9 | 117.7° | 119.6° |
| C3 | N1 | C9 | 121.4° | 118.7° |
| C3 | N1 | C4 | 117.0° | 120.6° |
| N1 | C3 | H21 | 116.8° | 118.0° |
| C10 | C11 | C12 | 124.6° | 127.2° |
| C11 | C10 | C9 | 135.4° | 134.1° |
| C11 | C12 | H14 | 109.5° | 109.4° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.4° |
| C10 | C9 | N1 | 113.9° | 112.6° |
| C10 | C9 | N3 | 127.8° | 123.7° |
| C9 | N1 | C4 | 121.6° | 120.6° |
| N1 | C9 | N3 | 118.3° | 123.7° |
| N1 | C4 | C5 | 111.6° | 109.5° |
| N1 | C4 | H1 | 109.0° | 109.4° |
| N1 | C4 | H2 | 109.0° | 109.5° |
| C9 | N3 | H17 | 112.0° | 120.0° |
| C4 | C5 | C6 | 113.9° | 109.5° |
| C5 | C4 | H1 | 108.9° | 109.5° |
| C5 | C4 | H2 | 109.0° | 109.5° |
| C4 | C5 | H3 | 108.4° | 109.5° |
| C4 | C5 | H4 | 108.4° | 109.5° |
| C5 | C6 | N2 | 113.0° | 109.5° |
| C6 | C5 | H3 | 108.3° | 109.4° |
| C6 | C5 | H4 | 108.4° | 109.5° |
| C5 | C6 | H5 | 108.6° | 109.4° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C6 | N2 | C7 | 111.2° | 111.0° |
| C6 | N2 | C8 | 111.3° | 111.0° |
| N2 | C6 | H5 | 108.6° | 109.5° |
| N2 | C6 | H6 | 108.6° | 109.5° |
| C7 | N2 | C8 | 110.3° | 111.0° |
| N2 | C7 | H7 | 109.5° | 109.5° |
| N2 | C7 | H8 | 109.5° | 109.4° |
| N2 | C7 | H9 | 109.5° | 109.5° |
| N2 | C8 | H10 | 109.5° | 109.5° |
| N2 | C8 | H11 | 109.5° | 109.5° |
| N2 | C8 | H12 | 109.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.4° | 109.4° |
| H7 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.4° | 109.4° |
| H10 | C8 | H12 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.4° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C | C11 | 179.8° | 179.9° |
| C1 | O | C2 | N | 179.6° | 179.4° |
| C1 | O | C2 | C10 | 0.5° | 0.2° |
| O | C1 | C11 | C10 | 0.4° | 0.0° |
| O | C1 | C11 | C12 | 178.4° | 179.9° |
| O | C1 | C | H18 | 0.0° | 0.0° |
| O | C1 | C | H19 | 120.0° | 120.0° |
| O | C1 | C | H20 | 120.0° | 120.0° |
| C2 | O | C1 | C | 179.8° | 179.8° |
| O | C2 | N | C10 | 180.0° | 179.6° |
| O | C2 | N | C3 | 179.8° | 172.8° |
| C2 | O | C1 | C11 | 0.0° | 0.1° |
| O | C2 | C10 | C11 | 0.7° | 0.2° |
| O | C2 | C10 | C9 | 179.4° | 179.6° |
| C | C1 | C11 | C10 | 179.8° | 180.0° |
| C | C1 | C11 | C12 | 1.4° | 0.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C2 | N | C3 | N1 | 0.4° | 4.7° |
| N | C2 | C10 | C11 | 179.4° | 179.5° |
| N | C2 | C10 | C9 | 0.5° | 0.7° |
| C2 | N | C3 | H21 | 179.6° | 175.8° |
| C3 | N | C2 | C10 | 0.2° | 6.8° |
| N | C3 | N1 | H21 | 180.0° | 179.5° |
| N | C3 | N1 | C9 | 0.2° | 24.0° |
| N | C3 | N1 | C4 | 177.6° | 156.2° |
| C1 | C11 | C10 | C2 | 0.6° | 0.2° |
| C1 | C11 | C10 | C12 | 178.8° | 180.0° |
| C1 | C11 | C10 | C9 | 179.5° | 179.7° |
| C1 | C11 | C12 | H14 | 90.8° | 90.0° |
| C1 | C11 | C12 | H15 | 149.2° | 30.0° |
| C1 | C11 | C12 | H16 | 29.2° | 150.0° |
| C11 | C1 | C | H18 | 179.8° | 180.0° |
| C11 | C1 | C | H19 | 60.2° | 60.0° |
| C11 | C1 | C | H20 | 59.8° | 60.0° |
| C2 | C10 | C11 | C9 | 179.9° | 179.9° |
| C2 | C10 | C11 | C12 | 178.2° | 179.8° |
| C2 | C10 | C9 | N1 | 1.1° | 17.9° |
| C2 | C10 | C9 | N3 | 178.1° | 162.2° |
| C3 | N1 | C9 | C10 | 1.0° | 28.7° |
| C3 | N1 | C9 | C4 | 177.7° | 179.8° |
| C3 | N1 | C9 | N3 | 178.3° | 151.4° |
| C3 | N1 | C4 | C5 | 99.0° | 90.2° |
| C3 | N1 | C4 | H1 | 140.7° | 149.8° |
| C3 | N1 | C4 | H2 | 21.3° | 29.8° |
| C11 | C10 | C9 | N1 | 178.8° | 162.3° |
| C11 | C10 | C9 | N3 | 2.0° | 17.7° |
| C10 | C11 | C12 | H14 | 90.7° | 90.0° |
| C10 | C11 | C12 | H15 | 29.3° | 150.0° |
| C10 | C11 | C12 | H16 | 149.3° | 29.9° |
| C12 | C11 | C10 | C9 | 1.7° | 0.3° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H16 | 120.0° | 119.9° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C10 | C9 | N1 | N3 | 179.3° | 179.9° |
| C10 | C9 | N1 | C4 | 176.8° | 151.5° |
| C10 | C9 | N3 | H17 | 179.1° | 179.9° |
| C9 | N1 | C4 | C5 | 78.8° | 90.0° |
| C9 | N1 | C4 | H1 | 41.5° | 30.0° |
| C9 | N1 | C4 | H2 | 160.8° | 150.0° |
| N1 | C9 | N3 | H17 | 0.0° | 0.0° |
| C9 | N1 | C3 | H21 | 179.8° | 156.5° |
| C4 | N1 | C9 | N3 | 4.0° | 28.4° |
| N1 | C4 | C5 | H1 | 120.3° | 120.0° |
| N1 | C4 | C5 | H2 | 120.3° | 120.0° |
| N1 | C4 | C5 | C6 | 177.8° | 180.0° |
| N1 | C4 | H1 | H2 | 119.1° | 120.0° |
| N1 | C4 | C5 | H3 | 61.5° | 60.0° |
| N1 | C4 | C5 | H4 | 57.2° | 59.9° |
| C4 | N1 | C3 | H21 | 2.4° | 23.3° |
| C4 | C5 | C6 | H3 | 120.7° | 120.0° |
| C4 | C5 | C6 | H4 | 120.7° | 120.0° |
| C4 | C5 | C6 | N2 | 177.0° | 180.0° |
| C5 | C4 | H1 | H2 | 119.0° | 120.0° |
| C4 | C5 | H3 | H4 | 118.0° | 119.9° |
| C4 | C5 | C6 | H5 | 62.5° | 60.0° |
| C4 | C5 | C6 | H6 | 56.5° | 60.0° |
| C5 | C6 | N2 | H5 | 120.5° | 120.0° |
| C5 | C6 | N2 | H6 | 120.5° | 120.0° |
| C5 | C6 | N2 | C7 | 171.2° | 170.0° |
| C5 | C6 | N2 | C8 | 65.4° | 66.1° |
| C6 | C5 | C4 | H1 | 57.5° | 60.0° |
| C6 | C5 | C4 | H2 | 61.9° | 60.0° |
| C6 | C5 | H3 | H4 | 118.0° | 120.0° |
| C5 | C6 | H5 | H6 | 118.4° | 120.0° |
| C6 | N2 | C7 | C8 | 124.0° | 123.9° |
| N2 | C6 | C5 | H3 | 56.3° | 60.0° |
| N2 | C6 | C5 | H4 | 62.3° | 60.0° |
| N2 | C6 | H5 | H6 | 118.4° | 120.0° |
| C6 | N2 | C7 | H7 | 180.0° | 60.0° |
| C6 | N2 | C7 | H8 | 60.0° | 180.0° |
| C6 | N2 | C7 | H9 | 60.0° | 60.0° |
| C6 | N2 | C8 | H10 | 180.0° | 60.0° |
| C6 | N2 | C8 | H11 | 60.0° | 180.0° |
| C6 | N2 | C8 | H12 | 60.0° | 60.0° |
| C7 | N2 | C6 | H5 | 68.3° | 50.0° |
| C7 | N2 | C6 | H6 | 50.7° | 70.0° |
| N2 | C7 | H7 | H8 | 120.0° | 120.0° |
| N2 | C7 | H7 | H9 | 120.0° | 120.0° |
| N2 | C7 | H8 | H9 | 120.0° | 120.0° |
| C7 | N2 | C8 | H10 | 56.1° | 176.1° |
| C7 | N2 | C8 | H11 | 176.1° | 56.1° |
| C7 | N2 | C8 | H12 | 63.9° | 63.9° |
| C8 | N2 | C6 | H5 | 55.1° | 173.9° |
| C8 | N2 | C6 | H6 | 174.0° | 53.9° |
| C8 | N2 | C7 | H7 | 56.0° | 63.9° |
| C8 | N2 | C7 | H8 | 63.9° | 56.1° |
| C8 | N2 | C7 | H9 | 176.0° | 176.1° |
| N2 | C8 | H10 | H11 | 120.0° | 120.0° |
| N2 | C8 | H10 | H12 | 120.0° | 120.0° |
| N2 | C8 | H11 | H12 | 120.0° | 120.0° |
| H1 | C4 | C5 | H3 | 178.1° | 60.0° |
| H1 | C4 | C5 | H4 | 63.2° | 180.0° |
| H2 | C4 | C5 | H3 | 58.8° | 180.0° |
| H2 | C4 | C5 | H4 | 177.5° | 60.1° |
| H3 | C5 | C6 | H5 | 176.9° | 180.0° |
| H3 | C5 | C6 | H6 | 64.2° | 60.0° |
| H4 | C5 | C6 | H5 | 58.2° | 60.0° |
| H4 | C5 | C6 | H6 | 177.1° | 180.0° |
| H7 | C7 | H8 | H9 | 120.0° | 120.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| H14 | C12 | H15 | H16 | 120.0° | 120.0° |
| H18 | C | H19 | H20 | 119.9° | 120.0° |
