57Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | sing | 1.36Å | 1.37Å | |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C4 | doub | 1.36Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C19 | C5 | sing | 1.47Å | 1.41Å | Aromatic |
| C19 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | N11 | sing | 1.31Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.38Å | Aromatic |
| N11 | C12 | doub | 1.30Å | 1.31Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.49Å | |
| C9 | S13 | sing | 1.76Å | 1.72Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.45Å | |
| C12 | S13 | sing | 1.76Å | 1.72Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.35Å | Aromatic |
| C14 | C18 | sing | 1.40Å | 1.36Å | Aromatic |
| O17 | C16 | sing | 1.36Å | 1.33Å | |
| C16 | CA | doub | 1.40Å | 1.37Å | Aromatic |
| C18 | N | doub | 1.31Å | 1.34Å | Aromatic |
| CA | N | sing | 1.33Å | 1.33Å | Aromatic |
| CA | C | sing | 1.47Å | 1.49Å | |
| C | OXT | doub | 1.21Å | 1.23Å | |
| C | O | sing | 1.35Å | 1.36Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| O23 | H14 | sing | 0.97Å | 0.95Å | |
| O17 | H15 | sing | 0.97Å | 0.95Å | |
| O | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | C21 | 115.1° | 119.2° |
| O23 | C22 | C4 | 118.7° | 119.2° |
| C22 | O23 | H14 | 109.5° | 114.0° |
| C22 | C21 | C20 | 120.2° | 121.6° |
| C21 | C22 | C4 | 126.2° | 121.5° |
| C22 | C21 | H2 | 119.9° | 119.1° |
| C21 | C20 | C19 | 117.5° | 119.6° |
| C21 | C20 | H1 | 121.2° | 120.2° |
| C20 | C21 | H2 | 119.9° | 119.2° |
| C22 | C4 | C3 | 123.0° | 120.2° |
| C22 | C4 | C5 | 110.8° | 119.6° |
| C20 | C19 | C5 | 118.7° | 119.0° |
| C20 | C19 | C8 | 136.1° | 134.6° |
| C19 | C20 | H1 | 121.2° | 120.2° |
| C3 | C4 | C5 | 126.2° | 120.2° |
| C4 | C3 | C2 | 104.1° | 109.5° |
| C4 | C3 | H9 | 110.8° | 109.5° |
| C4 | C3 | H10 | 110.8° | 109.5° |
| C4 | C5 | C19 | 126.5° | 118.6° |
| C4 | C5 | N6 | 127.6° | 134.4° |
| C3 | C2 | C1 | 120.5° | 109.5° |
| C2 | C3 | H9 | 110.8° | 109.5° |
| C2 | C3 | H10 | 110.8° | 109.5° |
| C3 | C2 | H11 | 106.7° | 109.5° |
| C3 | C2 | H12 | 106.7° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H11 | 106.7° | 109.5° |
| C1 | C2 | H12 | 106.7° | 109.4° |
| C5 | C19 | C8 | 105.2° | 106.4° |
| C19 | C5 | N6 | 105.8° | 107.0° |
| C19 | C8 | C9 | 126.5° | 126.3° |
| C19 | C8 | N7 | 110.5° | 107.4° |
| N11 | C10 | C9 | 115.5° | 115.3° |
| C10 | N11 | C12 | 112.0° | 117.3° |
| N11 | C10 | H5 | 122.3° | 122.3° |
| C10 | C9 | C8 | 127.1° | 126.1° |
| C10 | C9 | S13 | 107.1° | 107.9° |
| C9 | C10 | H5 | 122.3° | 122.4° |
| C5 | N6 | N7 | 112.4° | 109.4° |
| N11 | C12 | C14 | 124.7° | 125.2° |
| N11 | C12 | S13 | 112.9° | 109.5° |
| C8 | C9 | S13 | 125.7° | 126.0° |
| C9 | C8 | N7 | 122.8° | 126.3° |
| C9 | S13 | C12 | 92.5° | 90.0° |
| C8 | N7 | N6 | 106.0° | 109.8° |
| C8 | N7 | H13 | 127.0° | 125.1° |
| C14 | C12 | S13 | 122.4° | 125.2° |
| C12 | C14 | C15 | 122.0° | 120.4° |
| C12 | C14 | C18 | 123.3° | 120.4° |
| C14 | C15 | C16 | 119.0° | 118.3° |
| C15 | C14 | C18 | 114.7° | 119.1° |
| C14 | C15 | H3 | 120.5° | 120.9° |
| C15 | C16 | O17 | 114.9° | 120.5° |
| C15 | C16 | CA | 122.8° | 119.1° |
| C16 | C15 | H3 | 120.5° | 120.8° |
| N6 | N7 | H13 | 127.0° | 125.1° |
| C14 | C18 | N | 127.8° | 120.9° |
| C14 | C18 | H4 | 116.1° | 119.6° |
| O17 | C16 | CA | 122.3° | 120.5° |
| C16 | O17 | H15 | 109.5° | 114.0° |
| C16 | CA | N | 118.7° | 120.7° |
| C16 | CA | C | 123.2° | 119.6° |
| C18 | N | CA | 117.0° | 121.8° |
| N | C18 | H4 | 116.1° | 119.5° |
| N | CA | C | 118.1° | 119.7° |
| CA | C | OXT | 124.8° | 120.0° |
| CA | C | O | 109.2° | 120.0° |
| OXT | C | O | 125.8° | 120.0° |
| C | O | H16 | 109.5° | 117.0° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.4° |
| H11 | C2 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | C21 | C4 | 178.6° | 179.4° |
| O23 | C22 | C21 | C20 | 178.7° | 180.0° |
| O23 | C22 | C4 | C3 | 1.1° | 0.3° |
| O23 | C22 | C4 | C5 | 179.7° | 179.8° |
| O23 | C22 | C21 | H2 | 1.3° | 0.0° |
| C22 | C21 | C20 | H2 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.0° |
| C21 | C22 | C4 | C3 | 179.6° | 179.8° |
| C21 | C22 | C4 | C5 | 1.8° | 0.8° |
| C22 | C21 | C20 | H1 | 179.3° | 179.8° |
| C21 | C22 | O23 | H14 | 180.0° | 90.0° |
| C20 | C21 | C22 | C4 | 0.1° | 0.5° |
| C21 | C20 | C19 | H1 | 180.0° | 179.8° |
| C21 | C20 | C19 | C5 | 0.3° | 0.2° |
| C21 | C20 | C19 | C8 | 179.2° | 179.7° |
| C22 | C4 | C3 | C5 | 178.3° | 179.5° |
| C22 | C4 | C3 | C2 | 110.3° | 90.5° |
| C22 | C4 | C5 | C19 | 2.9° | 0.6° |
| C22 | C4 | C5 | N6 | 178.7° | 179.5° |
| C4 | C22 | C21 | H2 | 179.9° | 179.5° |
| C22 | C4 | C3 | H9 | 8.8° | 29.5° |
| C22 | C4 | C3 | H10 | 130.5° | 149.5° |
| C4 | C22 | O23 | H14 | 1.3° | 90.5° |
| C20 | C19 | C5 | C4 | 2.3° | 0.1° |
| C20 | C19 | C5 | C8 | 179.2° | 179.9° |
| C20 | C19 | C5 | N6 | 178.8° | 180.0° |
| C20 | C19 | C8 | C9 | 5.2° | 0.1° |
| C20 | C19 | C8 | N7 | 179.9° | 179.9° |
| C19 | C20 | C21 | H2 | 179.3° | 180.0° |
| C4 | C3 | C2 | H9 | 119.1° | 120.0° |
| C4 | C3 | C2 | H10 | 119.2° | 120.0° |
| C4 | C3 | C2 | C1 | 168.9° | 180.0° |
| C3 | C4 | C5 | C19 | 178.6° | 180.0° |
| C3 | C4 | C5 | N6 | 2.8° | 0.1° |
| C4 | C3 | H9 | H10 | 122.5° | 120.0° |
| C4 | C3 | C2 | H11 | 47.3° | 60.0° |
| C4 | C3 | C2 | H12 | 69.6° | 60.1° |
| C5 | C4 | C3 | C2 | 68.0° | 90.0° |
| C4 | C5 | C19 | N6 | 176.5° | 180.0° |
| C4 | C5 | C19 | C8 | 178.5° | 180.0° |
| C4 | C5 | N6 | N7 | 178.9° | 180.0° |
| C5 | C4 | C3 | H9 | 172.8° | 150.0° |
| C5 | C4 | C3 | H10 | 51.1° | 30.0° |
| C3 | C2 | C1 | H11 | 121.5° | 120.0° |
| C3 | C2 | C1 | H12 | 121.6° | 120.0° |
| C3 | C2 | C1 | H6 | 180.0° | 60.0° |
| C3 | C2 | C1 | H7 | 60.0° | 180.0° |
| C3 | C2 | C1 | H8 | 60.0° | 60.0° |
| C2 | C3 | H9 | H10 | 122.5° | 120.0° |
| C3 | C2 | H11 | H12 | 115.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 72.0° | 60.0° |
| C1 | C2 | C3 | H10 | 49.7° | 60.0° |
| C1 | C2 | H11 | H12 | 115.0° | 120.0° |
| C5 | C19 | C8 | C9 | 173.8° | 180.0° |
| C5 | C19 | C8 | N7 | 1.0° | 0.0° |
| C19 | C5 | N6 | N7 | 2.5° | 0.1° |
| C5 | C19 | C20 | H1 | 179.7° | 180.0° |
| C19 | C8 | C9 | C10 | 17.8° | 135.0° |
| C8 | C19 | C5 | N6 | 2.0° | 0.0° |
| C19 | C8 | C9 | N7 | 174.1° | 180.0° |
| C19 | C8 | C9 | S13 | 160.8° | 45.0° |
| C19 | C8 | N7 | N6 | 0.5° | 0.0° |
| C8 | C19 | C20 | H1 | 0.8° | 0.1° |
| C19 | C8 | N7 | H13 | 179.5° | 179.9° |
| N11 | C10 | C9 | H5 | 180.0° | 179.7° |
| N11 | C10 | C9 | C8 | 179.2° | 180.0° |
| N11 | C10 | C9 | S13 | 2.0° | 0.0° |
| C10 | N11 | C12 | C14 | 179.0° | 180.0° |
| C10 | N11 | C12 | S13 | 1.1° | 0.0° |
| C9 | C10 | N11 | C12 | 0.6° | 0.0° |
| C10 | C9 | C8 | S13 | 178.6° | 180.0° |
| C10 | C9 | C8 | N7 | 168.1° | 45.0° |
| C10 | C9 | S13 | C12 | 2.2° | 0.0° |
| C5 | N6 | N7 | C8 | 1.9° | 0.1° |
| C5 | N6 | N7 | H13 | 178.1° | 180.0° |
| N11 | C12 | S13 | C9 | 2.0° | 0.0° |
| N11 | C12 | C14 | S13 | 179.9° | 180.0° |
| N11 | C12 | C14 | C15 | 20.1° | 0.0° |
| N11 | C12 | C14 | C18 | 159.4° | 180.0° |
| C12 | N11 | C10 | H5 | 179.4° | 179.7° |
| C8 | C9 | S13 | C12 | 179.0° | 180.0° |
| C9 | C8 | N7 | N6 | 175.4° | 179.9° |
| C8 | C9 | C10 | H5 | 0.8° | 0.3° |
| C9 | C8 | N7 | H13 | 4.5° | 0.0° |
| S13 | C9 | C8 | N7 | 13.3° | 135.0° |
| C9 | S13 | C12 | C14 | 178.1° | 180.0° |
| S13 | C9 | C10 | H5 | 178.0° | 179.7° |
| C8 | N7 | N6 | H13 | 180.0° | 179.9° |
| C12 | C14 | C15 | C18 | 179.6° | 180.0° |
| C12 | C14 | C15 | C16 | 179.2° | 180.0° |
| C12 | C14 | C18 | N | 179.7° | 180.0° |
| C12 | C14 | C15 | H3 | 0.8° | 0.3° |
| C12 | C14 | C18 | H4 | 0.2° | 0.0° |
| S13 | C12 | C14 | C15 | 160.0° | 180.0° |
| S13 | C12 | C14 | C18 | 20.4° | 0.0° |
| C14 | C15 | C16 | H3 | 180.0° | 179.7° |
| C14 | C15 | C16 | O17 | 179.5° | 180.0° |
| C14 | C15 | C16 | CA | 1.7° | 0.0° |
| C15 | C14 | C18 | N | 0.6° | 0.0° |
| C15 | C14 | C18 | H4 | 179.4° | 180.0° |
| C16 | C15 | C14 | C18 | 1.2° | 0.0° |
| C15 | C16 | O17 | CA | 178.8° | 180.0° |
| C15 | C16 | CA | N | 1.5° | 0.0° |
| C15 | C16 | CA | C | 178.1° | 180.0° |
| C15 | C16 | O17 | H15 | 176.4° | 90.0° |
| C14 | C18 | N | H4 | 180.0° | 179.9° |
| C14 | C18 | N | CA | 0.4° | 0.1° |
| C18 | C14 | C15 | H3 | 178.8° | 179.7° |
| O17 | C16 | CA | N | 179.8° | 180.0° |
| O17 | C16 | CA | C | 3.2° | 0.1° |
| O17 | C16 | C15 | H3 | 0.5° | 0.3° |
| C16 | CA | N | C18 | 0.8° | 0.1° |
| C16 | CA | N | C | 176.8° | 179.9° |
| C16 | CA | C | OXT | 5.5° | 0.1° |
| C16 | CA | C | O | 178.6° | 180.0° |
| CA | C16 | C15 | H3 | 178.3° | 179.7° |
| CA | C16 | O17 | H15 | 4.8° | 90.0° |
| C18 | N | CA | C | 177.6° | 180.0° |
| N | CA | C | OXT | 171.1° | 180.0° |
| N | CA | C | O | 4.7° | 0.1° |
| CA | N | C18 | H4 | 179.6° | 180.0° |
| CA | C | OXT | O | 175.2° | 180.0° |
| CA | C | O | H16 | 175.8° | 180.0° |
| OXT | C | O | H16 | 0.0° | 0.1° |
| H1 | C20 | C21 | H2 | 0.7° | 0.2° |
| H6 | C1 | H7 | H8 | 120.0° | 120.1° |
| H6 | C1 | C2 | H11 | 58.5° | 180.0° |
| H6 | C1 | C2 | H12 | 58.4° | 60.0° |
| H7 | C1 | C2 | H11 | 178.5° | 60.0° |
| H7 | C1 | C2 | H12 | 61.6° | 60.0° |
| H8 | C1 | C2 | H11 | 61.6° | 60.0° |
| H8 | C1 | C2 | H12 | 178.5° | 180.0° |
| H9 | C3 | C2 | H11 | 166.5° | 60.0° |
| H9 | C3 | C2 | H12 | 49.6° | 179.9° |
| H10 | C3 | C2 | H11 | 71.8° | 180.0° |
| H10 | C3 | C2 | H12 | 171.3° | 60.0° |
