55Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N3 | sing | 1.47Å | 1.36Å | |
| C14 | C13 | sing | 1.54Å | 1.56Å | |
| C11 | N1 | sing | 1.46Å | 1.47Å | |
| N3 | C15 | sing | 1.34Å | 1.36Å | |
| N1 | N2 | sing | 1.40Å | 1.24Å | Aromatic |
| N1 | C10 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C9 | sing | 1.41Å | 1.36Å | Aromatic |
| C9 | C4 | sing | 1.48Å | 1.44Å | |
| C13 | C1 | sing | 1.53Å | 1.57Å | |
| C13 | O2 | sing | 1.46Å | 1.37Å | |
| C4 | C5 | doub | 1.37Å | 1.31Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.33Å | Aromatic |
| C1 | O | sing | 1.43Å | 1.36Å | |
| C1 | C | sing | 1.53Å | 1.48Å | |
| C15 | O2 | sing | 1.34Å | 1.31Å | |
| C15 | O1 | doub | 1.21Å | 1.15Å | |
| C6 | N | doub | 1.33Å | 1.30Å | Aromatic |
| C6 | C8 | sing | 1.46Å | 1.41Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.35Å | |
| C2 | C8 | sing | 1.47Å | 1.40Å | Aromatic |
| N | S | sing | 1.69Å | 1.59Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| S | C7 | sing | 1.72Å | 1.69Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C14 | C13 | 102.5° | 103.8° |
| C14 | N3 | C15 | 111.0° | 108.9° |
| C14 | N3 | H5 | 124.5° | 125.6° |
| N3 | C14 | H15 | 111.2° | 110.6° |
| N3 | C14 | H16 | 111.2° | 110.6° |
| C14 | C13 | C1 | 108.6° | 110.9° |
| C14 | C13 | O2 | 104.9° | 104.0° |
| C14 | C13 | H4 | 110.3° | 110.3° |
| C13 | C14 | H15 | 111.2° | 110.5° |
| C13 | C14 | H16 | 111.2° | 110.6° |
| C11 | N1 | N2 | 122.0° | 125.9° |
| C11 | N1 | C10 | 124.9° | 125.9° |
| N1 | C11 | H12 | 109.5° | 109.5° |
| N1 | C11 | H13 | 109.5° | 109.5° |
| N1 | C11 | H14 | 109.5° | 109.5° |
| N3 | C15 | O2 | 110.9° | 113.8° |
| N3 | C15 | O1 | 126.1° | 123.0° |
| C15 | N3 | H5 | 124.5° | 125.5° |
| N2 | N1 | C10 | 113.1° | 108.2° |
| N1 | N2 | C12 | 105.2° | 108.5° |
| N1 | C10 | C9 | 107.3° | 107.6° |
| N1 | C10 | H3 | 126.4° | 126.2° |
| N2 | C12 | C9 | 112.9° | 108.1° |
| N2 | C12 | H11 | 123.5° | 125.9° |
| C10 | C9 | C12 | 101.5° | 107.5° |
| C10 | C9 | C4 | 128.5° | 126.2° |
| C9 | C10 | H3 | 126.4° | 126.2° |
| C12 | C9 | C4 | 130.0° | 126.2° |
| C9 | C12 | H11 | 123.6° | 126.0° |
| C9 | C4 | C5 | 121.9° | 119.0° |
| C9 | C4 | C3 | 119.5° | 119.1° |
| C1 | C13 | O2 | 109.4° | 110.5° |
| C13 | C1 | O | 105.3° | 109.5° |
| C13 | C1 | C | 107.5° | 109.5° |
| C1 | C13 | H4 | 110.1° | 110.5° |
| C13 | C1 | H6 | 109.0° | 109.4° |
| C13 | O2 | C15 | 110.5° | 109.5° |
| O2 | C13 | H4 | 113.3° | 110.5° |
| C5 | C4 | C3 | 118.6° | 121.9° |
| C4 | C5 | C6 | 120.6° | 120.8° |
| C4 | C5 | H1 | 119.7° | 119.6° |
| C4 | C3 | C2 | 122.7° | 121.2° |
| C4 | C3 | H10 | 118.7° | 119.4° |
| C5 | C6 | N | 127.6° | 127.4° |
| C5 | C6 | C8 | 120.0° | 118.1° |
| C6 | C5 | H1 | 119.7° | 119.6° |
| C3 | C2 | O | 125.6° | 120.2° |
| C3 | C2 | C8 | 119.5° | 119.7° |
| C2 | C3 | H10 | 118.7° | 119.4° |
| O | C1 | C | 112.3° | 109.5° |
| C1 | O | C2 | 121.5° | 117.0° |
| O | C1 | H6 | 112.1° | 109.5° |
| C | C1 | H6 | 110.2° | 109.4° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| O2 | C15 | O1 | 122.9° | 123.1° |
| N | C6 | C8 | 112.4° | 114.5° |
| C6 | N | S | 116.0° | 109.0° |
| C6 | C8 | C2 | 118.5° | 118.5° |
| C6 | C8 | C7 | 108.6° | 112.9° |
| O | C2 | C8 | 114.8° | 120.2° |
| C2 | C8 | C7 | 132.9° | 128.6° |
| N | S | C7 | 91.8° | 97.0° |
| C8 | C7 | S | 111.2° | 106.6° |
| C8 | C7 | H2 | 124.4° | 126.7° |
| S | C7 | H2 | 124.4° | 126.7° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H12 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C14 | C13 | H15 | 118.9° | 118.6° |
| N3 | C14 | C13 | H16 | 118.9° | 118.6° |
| C14 | N3 | C15 | H5 | 180.0° | 179.7° |
| N3 | C14 | C13 | C1 | 113.6° | 118.5° |
| N3 | C14 | C13 | O2 | 3.3° | 0.3° |
| C14 | N3 | C15 | O2 | 0.8° | 0.3° |
| C14 | N3 | C15 | O1 | 177.3° | 179.7° |
| N3 | C14 | C13 | H4 | 125.6° | 118.8° |
| N3 | C14 | H15 | H16 | 123.2° | 122.8° |
| C13 | C14 | N3 | C15 | 2.5° | 0.0° |
| C14 | C13 | C1 | O2 | 114.0° | 114.8° |
| C14 | C13 | C1 | H4 | 120.9° | 122.6° |
| C14 | C13 | O2 | H4 | 120.3° | 118.3° |
| C14 | C13 | C1 | O | 64.0° | 51.2° |
| C14 | C13 | C1 | C | 176.0° | 171.2° |
| C14 | C13 | O2 | C15 | 3.0° | 0.5° |
| C14 | C13 | C1 | H6 | 56.5° | 68.8° |
| C13 | C14 | N3 | H5 | 177.5° | 179.7° |
| C13 | C14 | H15 | H16 | 123.2° | 122.8° |
| C11 | N1 | N2 | C10 | 178.4° | 179.7° |
| C11 | N1 | N2 | C12 | 179.4° | 179.8° |
| C11 | N1 | C10 | C9 | 179.1° | 179.7° |
| C11 | N1 | C10 | H3 | 1.0° | 0.3° |
| N1 | C11 | H12 | H13 | 120.0° | 120.0° |
| N1 | C11 | H12 | H14 | 120.0° | 120.1° |
| N1 | C11 | H13 | H14 | 120.0° | 120.0° |
| N3 | C15 | O2 | C13 | 1.6° | 0.5° |
| N3 | C15 | O2 | O1 | 176.6° | 180.0° |
| C15 | N3 | C14 | H15 | 121.4° | 118.6° |
| C15 | N3 | C14 | H16 | 116.4° | 118.6° |
| N2 | N1 | C10 | C9 | 0.7° | 0.0° |
| N1 | N2 | C12 | C9 | 1.0° | 0.1° |
| N2 | N1 | C10 | H3 | 179.3° | 180.0° |
| N1 | N2 | C12 | H11 | 179.0° | 180.0° |
| N2 | N1 | C11 | H12 | 0.0° | 90.0° |
| N2 | N1 | C11 | H13 | 120.0° | 150.1° |
| N2 | N1 | C11 | H14 | 120.0° | 30.1° |
| C10 | N1 | N2 | C12 | 1.0° | 0.1° |
| N1 | C10 | C9 | H3 | 180.0° | 179.9° |
| N1 | C10 | C9 | C12 | 0.1° | 0.0° |
| N1 | C10 | C9 | C4 | 177.3° | 179.9° |
| C10 | N1 | C11 | H12 | 178.2° | 89.7° |
| C10 | N1 | C11 | H13 | 61.8° | 30.3° |
| C10 | N1 | C11 | H14 | 58.2° | 150.3° |
| N2 | C12 | C9 | C10 | 0.6° | 0.1° |
| N2 | C12 | C9 | H11 | 180.0° | 180.0° |
| N2 | C12 | C9 | C4 | 176.6° | 180.0° |
| C10 | C9 | C12 | C4 | 177.2° | 179.9° |
| C10 | C9 | C4 | C5 | 7.1° | 0.1° |
| C10 | C9 | C4 | C3 | 173.8° | 179.7° |
| C10 | C9 | C12 | H11 | 179.5° | 180.0° |
| C12 | C9 | C4 | C5 | 176.4° | 179.9° |
| C12 | C9 | C4 | C3 | 2.7° | 0.4° |
| C12 | C9 | C10 | H3 | 180.0° | 179.9° |
| C9 | C4 | C5 | C3 | 179.2° | 179.6° |
| C9 | C4 | C5 | C6 | 177.1° | 179.7° |
| C9 | C4 | C3 | C2 | 177.7° | 179.7° |
| C9 | C4 | C5 | H1 | 2.9° | 0.3° |
| C4 | C9 | C10 | H3 | 2.7° | 0.0° |
| C9 | C4 | C3 | H10 | 2.3° | 0.3° |
| C4 | C9 | C12 | H11 | 3.4° | 0.1° |
| C1 | C13 | O2 | H4 | 123.3° | 122.6° |
| C13 | C1 | O | C | 116.8° | 120.0° |
| C13 | C1 | O | H6 | 118.4° | 120.0° |
| C13 | C1 | C | H6 | 118.7° | 119.9° |
| C1 | C13 | O2 | C15 | 113.3° | 118.6° |
| C13 | C1 | O | C2 | 151.8° | 155.4° |
| C13 | C1 | C | H7 | 180.0° | 60.0° |
| C13 | C1 | C | H8 | 60.0° | 180.0° |
| C13 | C1 | C | H9 | 60.0° | 60.0° |
| C1 | C13 | C14 | H15 | 5.3° | 0.0° |
| C1 | C13 | C14 | H16 | 127.5° | 122.8° |
| O2 | C13 | C1 | O | 50.0° | 63.6° |
| O2 | C13 | C1 | C | 70.0° | 56.4° |
| C13 | O2 | C15 | O1 | 175.0° | 179.5° |
| O2 | C13 | C1 | H6 | 170.5° | 176.4° |
| O2 | C13 | C14 | H15 | 122.2° | 118.9° |
| O2 | C13 | C14 | H16 | 115.6° | 118.3° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.5° | 0.1° |
| C4 | C5 | C6 | N | 179.9° | 179.9° |
| C4 | C5 | C6 | C8 | 0.2° | 0.0° |
| C5 | C4 | C3 | H10 | 178.5° | 180.0° |
| C3 | C4 | C5 | C6 | 2.1° | 0.0° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | O | 177.2° | 180.0° |
| C4 | C3 | C2 | C8 | 1.1° | 0.1° |
| C3 | C4 | C5 | H1 | 178.0° | 180.0° |
| C5 | C6 | N | C8 | 179.7° | 179.9° |
| C5 | C6 | C8 | C2 | 2.3° | 0.0° |
| C5 | C6 | N | S | 179.8° | 180.0° |
| C5 | C6 | C8 | C7 | 179.0° | 180.0° |
| C3 | C2 | O | C1 | 7.8° | 5.5° |
| C3 | C2 | C8 | C6 | 2.9° | 0.1° |
| C3 | C2 | O | C8 | 178.4° | 179.9° |
| C3 | C2 | C8 | C7 | 178.8° | 180.0° |
| O | C1 | C | H6 | 125.8° | 120.0° |
| C1 | O | C2 | C8 | 170.6° | 174.6° |
| O | C1 | C13 | H4 | 175.1° | 173.8° |
| O | C1 | C | H7 | 64.5° | 60.0° |
| O | C1 | C | H8 | 175.4° | 60.0° |
| O | C1 | C | H9 | 55.4° | 180.0° |
| C | C1 | O | C2 | 91.4° | 84.6° |
| C | C1 | C13 | H4 | 55.1° | 66.2° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C15 | O2 | C13 | H4 | 123.4° | 118.8° |
| O2 | C15 | N3 | H5 | 179.2° | 180.0° |
| O1 | C15 | N3 | H5 | 2.7° | 0.0° |
| N | C6 | C8 | C2 | 177.4° | 180.0° |
| N | C6 | C8 | C7 | 1.2° | 0.1° |
| C6 | N | S | C7 | 0.3° | 0.0° |
| N | C6 | C5 | H1 | 0.1° | 0.0° |
| C6 | C8 | C2 | O | 175.6° | 180.0° |
| C6 | C8 | C2 | C7 | 178.2° | 180.0° |
| C8 | C6 | N | S | 0.5° | 0.1° |
| C6 | C8 | C7 | S | 1.4° | 0.0° |
| C8 | C6 | C5 | H1 | 179.8° | 180.0° |
| C6 | C8 | C7 | H2 | 178.6° | 179.9° |
| O | C2 | C8 | C7 | 2.6° | 0.0° |
| C2 | O | C1 | H6 | 33.4° | 35.4° |
| O | C2 | C3 | H10 | 2.7° | 0.0° |
| C2 | C8 | C7 | S | 177.0° | 180.0° |
| C2 | C8 | C7 | H2 | 3.0° | 0.1° |
| C8 | C2 | C3 | H10 | 178.9° | 180.0° |
| N | S | C7 | C8 | 1.0° | 0.0° |
| N | S | C7 | H2 | 179.0° | 179.9° |
| C8 | C7 | S | H2 | 180.0° | 179.9° |
| H4 | C13 | C1 | H6 | 64.4° | 53.8° |
| H4 | C13 | C14 | H15 | 115.5° | 122.7° |
| H4 | C13 | C14 | H16 | 6.7° | 0.1° |
| H6 | C1 | C | H7 | 61.3° | 180.0° |
| H6 | C1 | C | H8 | 58.7° | 60.0° |
| H6 | C1 | C | H9 | 178.7° | 60.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H12 | C11 | H13 | H14 | 120.0° | 119.9° |
| H5 | N3 | C14 | H15 | 58.6° | 61.2° |
| H5 | N3 | C14 | H16 | 63.6° | 61.6° |
