75Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.48Å | 1.33Å | |
| C19 | C18 | doub | 1.34Å | 1.33Å | |
| C20 | N15 | sing | 1.35Å | 1.33Å | |
| C18 | C16 | sing | 1.48Å | 1.33Å | |
| N15 | C16 | sing | 1.35Å | 1.33Å | |
| N15 | C14 | sing | 1.46Å | 1.46Å | |
| C16 | O17 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.51Å | 1.55Å | |
| C12 | O13 | doub | 1.21Å | 1.23Å | |
| C12 | N11 | sing | 1.35Å | 1.38Å | |
| N11 | C1 | sing | 1.40Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | S18 | sing | 1.76Å | 1.76Å | |
| N8 | S18 | sing | 1.66Å | 1.50Å | |
| O10 | S18 | doub | 1.42Å | 1.51Å | |
| S18 | O9 | doub | 1.42Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N8 | H10 | sing | 0.97Å | 1.00Å | |
| N8 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | C19 | 124.6° | 125.8° |
| O21 | C20 | N15 | 124.8° | 125.7° |
| C20 | C19 | C18 | 106.9° | 106.8° |
| C19 | C20 | N15 | 110.6° | 108.4° |
| C20 | C19 | H4 | 126.6° | 126.7° |
| C19 | C18 | C16 | 107.3° | 106.8° |
| C19 | C18 | H3 | 126.4° | 126.6° |
| C18 | C19 | H4 | 126.6° | 126.6° |
| C20 | N15 | C16 | 104.8° | 109.5° |
| C20 | N15 | C14 | 127.3° | 125.2° |
| C18 | C16 | N15 | 110.5° | 108.5° |
| C18 | C16 | O17 | 123.3° | 125.8° |
| C16 | C18 | H3 | 126.4° | 126.6° |
| C16 | N15 | C14 | 127.9° | 125.2° |
| N15 | C16 | O17 | 126.2° | 125.7° |
| N15 | C14 | C12 | 108.0° | 109.5° |
| N15 | C14 | H5 | 109.8° | 109.5° |
| N15 | C14 | H6 | 109.8° | 109.5° |
| C14 | C12 | O13 | 118.1° | 120.0° |
| C14 | C12 | N11 | 115.8° | 120.0° |
| C12 | C14 | H5 | 109.8° | 109.5° |
| C12 | C14 | H6 | 109.8° | 109.4° |
| O13 | C12 | N11 | 126.0° | 120.0° |
| C12 | N11 | C1 | 124.7° | 120.0° |
| C12 | N11 | H7 | 117.7° | 120.0° |
| N11 | C1 | C6 | 117.9° | 120.1° |
| N11 | C1 | C2 | 124.9° | 120.1° |
| C1 | N11 | H7 | 117.7° | 120.0° |
| C6 | C1 | C2 | 117.2° | 119.8° |
| C1 | C6 | C5 | 121.8° | 119.9° |
| C1 | C6 | H2 | 119.1° | 120.0° |
| C1 | C2 | C3 | 120.9° | 119.9° |
| C1 | C2 | H8 | 119.6° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.1° |
| C6 | C5 | H1 | 120.0° | 119.9° |
| C5 | C6 | H2 | 119.1° | 120.1° |
| C2 | C3 | C4 | 121.7° | 120.1° |
| C3 | C2 | H8 | 119.5° | 120.0° |
| C2 | C3 | H9 | 119.2° | 120.0° |
| C5 | C4 | C3 | 118.5° | 120.1° |
| C5 | C4 | S18 | 121.2° | 119.9° |
| C4 | C5 | H1 | 120.0° | 120.0° |
| C3 | C4 | S18 | 120.3° | 119.9° |
| C4 | C3 | H9 | 119.1° | 120.0° |
| C4 | S18 | N8 | 109.1° | 107.3° |
| C4 | S18 | O10 | 105.9° | 106.4° |
| C4 | S18 | O9 | 107.8° | 106.4° |
| N8 | S18 | O10 | 112.2° | 106.4° |
| N8 | S18 | O9 | 107.1° | 106.4° |
| S18 | N8 | H10 | 109.5° | 120.0° |
| S18 | N8 | H11 | 109.5° | 120.0° |
| O10 | S18 | O9 | 114.6° | 123.1° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H10 | N8 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | C19 | N15 | 179.6° | 179.7° |
| O21 | C20 | C19 | C18 | 179.8° | 179.7° |
| O21 | C20 | N15 | C16 | 179.9° | 179.7° |
| O21 | C20 | N15 | C14 | 0.7° | 0.2° |
| O21 | C20 | C19 | H4 | 0.2° | 0.2° |
| C20 | C19 | C18 | H4 | 180.0° | 179.9° |
| C20 | C19 | C18 | C16 | 0.0° | 0.0° |
| C19 | C20 | N15 | C16 | 0.3° | 0.0° |
| C19 | C20 | N15 | C14 | 179.7° | 180.0° |
| C20 | C19 | C18 | H3 | 180.0° | 180.0° |
| C18 | C19 | C20 | N15 | 0.2° | 0.0° |
| C19 | C18 | C16 | H3 | 180.0° | 179.9° |
| C19 | C18 | C16 | N15 | 0.1° | 0.0° |
| C19 | C18 | C16 | O17 | 179.5° | 180.0° |
| C20 | N15 | C16 | C18 | 0.2° | 0.0° |
| C20 | N15 | C16 | C14 | 179.4° | 180.0° |
| C20 | N15 | C16 | O17 | 179.6° | 180.0° |
| C20 | N15 | C14 | C12 | 83.9° | 90.0° |
| N15 | C20 | C19 | H4 | 179.8° | 180.0° |
| C20 | N15 | C14 | H5 | 35.8° | 150.0° |
| C20 | N15 | C14 | H6 | 156.3° | 30.0° |
| C18 | C16 | N15 | O17 | 179.4° | 180.0° |
| C18 | C16 | N15 | C14 | 179.6° | 180.0° |
| C16 | C18 | C19 | H4 | 180.0° | 180.0° |
| C16 | N15 | C14 | C12 | 96.8° | 90.0° |
| N15 | C16 | C18 | H3 | 179.8° | 179.9° |
| C16 | N15 | C14 | H5 | 143.4° | 30.0° |
| C16 | N15 | C14 | H6 | 22.9° | 150.1° |
| C14 | N15 | C16 | O17 | 1.0° | 0.0° |
| N15 | C14 | C12 | H5 | 119.8° | 120.0° |
| N15 | C14 | C12 | H6 | 119.8° | 120.0° |
| N15 | C14 | C12 | O13 | 2.5° | 0.0° |
| N15 | C14 | C12 | N11 | 177.8° | 180.0° |
| N15 | C14 | H5 | H6 | 120.7° | 120.0° |
| O17 | C16 | C18 | H3 | 0.5° | 0.1° |
| C14 | C12 | O13 | N11 | 179.6° | 179.9° |
| C14 | C12 | N11 | C1 | 173.9° | 175.4° |
| C12 | C14 | H5 | H6 | 120.6° | 119.9° |
| C14 | C12 | N11 | H7 | 6.1° | 4.6° |
| O13 | C12 | N11 | C1 | 5.8° | 4.7° |
| O13 | C12 | C14 | H5 | 117.3° | 120.0° |
| O13 | C12 | C14 | H6 | 122.3° | 120.0° |
| O13 | C12 | N11 | H7 | 174.2° | 175.4° |
| C12 | N11 | C1 | H7 | 180.0° | 179.9° |
| C12 | N11 | C1 | C6 | 156.9° | 35.1° |
| C12 | N11 | C1 | C2 | 21.7° | 144.9° |
| N11 | C12 | C14 | H5 | 62.4° | 60.0° |
| N11 | C12 | C14 | H6 | 58.1° | 60.0° |
| N11 | C1 | C6 | C2 | 178.6° | 180.0° |
| N11 | C1 | C6 | C5 | 178.7° | 180.0° |
| N11 | C1 | C2 | C3 | 178.4° | 179.7° |
| N11 | C1 | C6 | H2 | 1.3° | 0.0° |
| N11 | C1 | C2 | H8 | 1.6° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H1 | 179.8° | 180.0° |
| C6 | C1 | N11 | H7 | 23.2° | 144.9° |
| C6 | C1 | C2 | H8 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H8 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C2 | C1 | C6 | H2 | 179.9° | 180.0° |
| C2 | C1 | N11 | H7 | 158.3° | 35.1° |
| C1 | C2 | C3 | H9 | 179.8° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | C4 | S18 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C2 | C3 | C4 | H9 | 180.0° | 179.4° |
| C2 | C3 | C4 | S18 | 179.6° | 179.7° |
| C5 | C4 | C3 | S18 | 179.5° | 179.7° |
| C5 | C4 | S18 | N8 | 39.2° | 90.0° |
| C5 | C4 | S18 | O10 | 160.2° | 23.5° |
| C5 | C4 | S18 | O9 | 76.8° | 156.4° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | H9 | 179.9° | 180.0° |
| C3 | C4 | S18 | N8 | 140.3° | 90.3° |
| C3 | C4 | S18 | O10 | 19.3° | 156.2° |
| C3 | C4 | S18 | O9 | 103.8° | 23.3° |
| C3 | C4 | C5 | H1 | 179.9° | 179.7° |
| C4 | C3 | C2 | H8 | 179.8° | 179.7° |
| C4 | S18 | N8 | O10 | 117.1° | 113.5° |
| C4 | S18 | N8 | O9 | 116.4° | 113.6° |
| C4 | S18 | O10 | O9 | 118.7° | 123.0° |
| S18 | C4 | C5 | H1 | 0.6° | 0.0° |
| S18 | C4 | C3 | H9 | 0.4° | 0.3° |
| C4 | S18 | N8 | H10 | 180.0° | 149.9° |
| C4 | S18 | N8 | H11 | 60.0° | 29.9° |
| N8 | S18 | O10 | O9 | 122.4° | 122.9° |
| S18 | N8 | H10 | H11 | 120.0° | 179.9° |
| O10 | S18 | N8 | H10 | 62.9° | 96.5° |
| O10 | S18 | N8 | H11 | 57.1° | 83.6° |
| O9 | S18 | N8 | H10 | 63.6° | 36.4° |
| O9 | S18 | N8 | H11 | 176.4° | 143.5° |
| H1 | C5 | C6 | H2 | 0.2° | 0.0° |
| H3 | C18 | C19 | H4 | 0.0° | 0.1° |
| H8 | C2 | C3 | H9 | 0.2° | 0.3° |
