SY6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N29 | C27 | trip | 1.14Å | 1.16Å | |
| C27 | C24 | sing | 1.43Å | 1.45Å | |
| C24 | N23 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
| N23 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | N19 | sing | 1.46Å | 1.46Å | |
| N19 | C18 | sing | 1.35Å | 1.34Å | |
| O17 | C16 | sing | 1.35Å | 1.35Å | |
| C18 | O28 | doub | 1.22Å | 1.23Å | |
| C18 | C15 | sing | 1.47Å | 1.49Å | |
| C16 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | N14 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| N14 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | N12 | doub | 1.33Å | 1.37Å | Aromatic |
| C7 | N12 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | N4 | sing | 1.39Å | 1.36Å | |
| N4 | C5 | sing | 1.49Å | 1.46Å | |
| N4 | C3 | sing | 1.49Å | 1.46Å | |
| C5 | C1 | sing | 1.54Å | 1.52Å | |
| C3 | C2 | sing | 1.54Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C2 | O6 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| O6 | H8 | sing | 0.97Å | 0.95Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| O17 | H12 | sing | 0.97Å | 0.95Å | |
| N19 | H13 | sing | 0.97Å | 1.00Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N29 | C27 | C24 | 172.5° | 180.0° |
| C27 | C24 | N23 | 116.8° | 119.8° |
| C27 | C24 | C25 | 121.3° | 119.8° |
| N23 | C24 | C25 | 121.9° | 120.5° |
| C24 | N23 | C22 | 118.5° | 121.7° |
| C24 | C25 | C26 | 118.5° | 119.1° |
| C24 | C25 | H17 | 120.8° | 120.5° |
| N23 | C22 | C21 | 123.5° | 120.9° |
| N23 | C22 | H16 | 118.2° | 119.6° |
| C25 | C26 | C21 | 120.5° | 118.5° |
| C26 | C25 | H17 | 120.8° | 120.4° |
| C25 | C26 | H18 | 119.7° | 120.8° |
| C22 | C21 | C26 | 117.1° | 119.4° |
| C22 | C21 | C20 | 121.0° | 120.3° |
| C21 | C22 | H16 | 118.3° | 119.5° |
| C26 | C21 | C20 | 121.9° | 120.3° |
| C21 | C26 | H18 | 119.8° | 120.7° |
| C21 | C20 | N19 | 112.5° | 109.5° |
| C21 | C20 | H14 | 108.7° | 109.4° |
| C21 | C20 | H15 | 108.7° | 109.5° |
| C20 | N19 | C18 | 124.7° | 120.0° |
| C20 | N19 | H13 | 117.7° | 120.0° |
| N19 | C20 | H14 | 108.7° | 109.4° |
| N19 | C20 | H15 | 108.7° | 109.5° |
| N19 | C18 | O28 | 126.6° | 120.0° |
| N19 | C18 | C15 | 115.3° | 120.0° |
| C18 | N19 | H13 | 117.6° | 120.0° |
| O17 | C16 | C15 | 122.5° | 120.9° |
| O17 | C16 | C10 | 118.7° | 120.8° |
| C16 | O17 | H12 | 109.5° | 114.0° |
| O28 | C18 | C15 | 118.2° | 120.0° |
| C18 | C15 | C16 | 121.6° | 119.4° |
| C18 | C15 | N14 | 115.8° | 119.4° |
| C15 | C16 | C10 | 118.8° | 118.4° |
| C16 | C15 | N14 | 122.6° | 121.1° |
| C16 | C10 | C9 | 124.5° | 122.1° |
| C16 | C10 | C11 | 116.8° | 118.5° |
| C15 | N14 | C13 | 119.0° | 122.8° |
| C10 | C9 | C8 | 119.4° | 118.1° |
| C9 | C10 | C11 | 118.7° | 119.4° |
| C10 | C9 | H10 | 120.3° | 120.9° |
| C9 | C8 | C7 | 118.7° | 119.8° |
| C9 | C8 | H9 | 120.6° | 120.1° |
| C8 | C9 | H10 | 120.3° | 120.9° |
| C10 | C11 | C13 | 119.9° | 118.6° |
| C10 | C11 | N12 | 121.0° | 119.9° |
| N14 | C13 | C11 | 123.0° | 120.5° |
| N14 | C13 | H11 | 118.5° | 119.8° |
| C8 | C7 | N12 | 123.2° | 121.6° |
| C8 | C7 | N4 | 120.7° | 119.2° |
| C7 | C8 | H9 | 120.7° | 120.1° |
| C13 | C11 | N12 | 119.1° | 121.5° |
| C11 | C13 | H11 | 118.5° | 119.7° |
| C11 | N12 | C7 | 119.0° | 121.2° |
| N12 | C7 | N4 | 116.1° | 119.2° |
| C7 | N4 | C5 | 122.2° | 111.0° |
| C7 | N4 | C3 | 124.9° | 111.1° |
| C5 | N4 | C3 | 112.9° | 104.3° |
| N4 | C5 | C1 | 104.4° | 104.5° |
| N4 | C5 | H6 | 110.7° | 110.4° |
| N4 | C5 | H7 | 110.7° | 110.4° |
| N4 | C3 | C2 | 101.7° | 104.6° |
| N4 | C3 | H4 | 111.4° | 110.4° |
| N4 | C3 | H5 | 111.4° | 110.5° |
| C5 | C1 | C2 | 103.7° | 105.1° |
| C5 | C1 | H1 | 110.9° | 110.3° |
| C5 | C1 | H2 | 110.9° | 110.3° |
| C1 | C5 | H6 | 110.7° | 110.3° |
| C1 | C5 | H7 | 110.8° | 110.6° |
| C3 | C2 | C1 | 104.4° | 105.1° |
| C3 | C2 | O6 | 109.8° | 110.3° |
| C3 | C2 | H3 | 110.3° | 110.5° |
| C2 | C3 | H4 | 111.4° | 110.4° |
| C2 | C3 | H5 | 111.4° | 110.4° |
| C1 | C2 | O6 | 109.8° | 110.3° |
| C2 | C1 | H1 | 110.9° | 110.4° |
| C2 | C1 | H2 | 110.9° | 110.3° |
| C1 | C2 | H3 | 110.3° | 110.3° |
| O6 | C2 | H3 | 111.9° | 110.2° |
| C2 | O6 | H8 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 110.3° |
| H4 | C3 | H5 | 109.5° | 110.4° |
| H6 | C5 | H7 | 109.4° | 110.5° |
| H14 | C20 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N29 | C27 | C24 | N23 | 152.9° | 98.1° |
| N29 | C27 | C24 | C25 | 26.0° | 81.9° |
| C27 | C24 | N23 | C25 | 178.8° | 180.0° |
| C27 | C24 | N23 | C22 | 178.9° | 180.0° |
| C27 | C24 | C25 | C26 | 179.0° | 179.8° |
| C27 | C24 | C25 | H17 | 1.0° | 0.0° |
| N23 | C24 | C25 | C26 | 0.2° | 0.2° |
| C24 | N23 | C22 | C21 | 0.2° | 0.0° |
| C24 | N23 | C22 | H16 | 179.8° | 180.0° |
| N23 | C24 | C25 | H17 | 179.8° | 180.0° |
| C25 | C24 | N23 | C22 | 0.0° | 0.0° |
| C24 | C25 | C26 | H17 | 180.0° | 179.8° |
| C24 | C25 | C26 | C21 | 0.1° | 0.5° |
| C24 | C25 | C26 | H18 | 179.9° | 179.9° |
| N23 | C22 | C21 | H16 | 180.0° | 180.0° |
| N23 | C22 | C21 | C26 | 0.3° | 0.2° |
| N23 | C22 | C21 | C20 | 179.7° | 179.9° |
| C25 | C26 | C21 | C22 | 0.1° | 0.5° |
| C25 | C26 | C21 | H18 | 180.0° | 179.6° |
| C25 | C26 | C21 | C20 | 179.5° | 179.7° |
| C22 | C21 | C26 | C20 | 179.4° | 179.8° |
| C22 | C21 | C20 | N19 | 138.8° | 89.9° |
| C22 | C21 | C20 | H14 | 100.7° | 30.0° |
| C22 | C21 | C20 | H15 | 18.3° | 150.0° |
| C22 | C21 | C26 | H18 | 179.9° | 179.9° |
| C26 | C21 | C20 | N19 | 41.8° | 90.3° |
| C26 | C21 | C20 | H14 | 78.7° | 149.8° |
| C26 | C21 | C20 | H15 | 162.3° | 29.8° |
| C26 | C21 | C22 | H16 | 179.7° | 179.7° |
| C21 | C26 | C25 | H17 | 179.9° | 179.7° |
| C21 | C20 | N19 | H14 | 120.5° | 120.0° |
| C21 | C20 | N19 | H15 | 120.4° | 120.0° |
| C21 | C20 | N19 | C18 | 121.9° | 180.0° |
| C21 | C20 | N19 | H13 | 58.1° | 0.1° |
| C21 | C20 | H14 | H15 | 118.6° | 120.0° |
| C20 | C21 | C22 | H16 | 0.3° | 0.1° |
| C20 | C21 | C26 | H18 | 0.5° | 0.1° |
| C20 | N19 | C18 | H13 | 180.0° | 179.9° |
| C20 | N19 | C18 | O28 | 11.0° | 0.0° |
| C20 | N19 | C18 | C15 | 169.6° | 180.0° |
| N19 | C20 | H14 | H15 | 118.6° | 120.0° |
| N19 | C18 | O28 | C15 | 179.4° | 180.0° |
| N19 | C18 | C15 | C16 | 1.9° | 180.0° |
| N19 | C18 | C15 | N14 | 178.3° | 0.1° |
| C18 | N19 | C20 | H14 | 1.4° | 60.0° |
| C18 | N19 | C20 | H15 | 117.6° | 60.0° |
| O17 | C16 | C15 | C18 | 0.0° | 0.1° |
| O17 | C16 | C15 | C10 | 179.6° | 179.9° |
| O17 | C16 | C15 | N14 | 179.7° | 180.0° |
| O17 | C16 | C10 | C9 | 0.3° | 0.0° |
| O17 | C16 | C10 | C11 | 179.7° | 180.0° |
| O28 | C18 | C15 | C16 | 178.6° | 0.0° |
| O28 | C18 | C15 | N14 | 1.2° | 180.0° |
| O28 | C18 | N19 | H13 | 169.0° | 180.0° |
| C18 | C15 | C16 | N14 | 179.7° | 179.9° |
| C18 | C15 | C16 | C10 | 179.6° | 180.0° |
| C18 | C15 | N14 | C13 | 179.9° | 180.0° |
| C15 | C18 | N19 | H13 | 10.4° | 0.1° |
| C15 | C16 | C10 | C9 | 179.9° | 180.0° |
| C15 | C16 | C10 | C11 | 0.8° | 0.0° |
| C16 | C15 | N14 | C13 | 0.3° | 0.0° |
| C15 | C16 | O17 | H12 | 180.0° | 89.9° |
| C10 | C16 | C15 | N14 | 0.7° | 0.1° |
| C16 | C10 | C9 | C11 | 179.3° | 180.0° |
| C16 | C10 | C9 | C8 | 179.7° | 180.0° |
| C16 | C10 | C11 | C13 | 0.5° | 0.0° |
| C16 | C10 | C11 | N12 | 180.0° | 180.0° |
| C16 | C10 | C9 | H10 | 0.3° | 0.0° |
| C10 | C16 | O17 | H12 | 0.4° | 90.0° |
| C15 | N14 | C13 | C11 | 0.1° | 0.0° |
| C15 | N14 | C13 | H11 | 179.9° | 180.0° |
| C10 | C9 | C8 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C10 | C11 | C13 | 179.9° | 180.0° |
| C9 | C10 | C11 | N12 | 0.6° | 0.0° |
| C10 | C9 | C8 | H9 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | N12 | 0.9° | 0.0° |
| C9 | C8 | C7 | N4 | 178.5° | 179.7° |
| C10 | C11 | C13 | N14 | 0.2° | 0.0° |
| C10 | C11 | C13 | N12 | 179.5° | 180.0° |
| C10 | C11 | N12 | C7 | 1.0° | 0.0° |
| C11 | C10 | C9 | H10 | 179.6° | 180.0° |
| C10 | C11 | C13 | H11 | 179.8° | 180.0° |
| N14 | C13 | C11 | H11 | 180.0° | 180.0° |
| N14 | C13 | C11 | N12 | 179.7° | 180.0° |
| C8 | C7 | N12 | C11 | 1.2° | 0.0° |
| C8 | C7 | N12 | N4 | 177.7° | 179.7° |
| C8 | C7 | N4 | C5 | 131.0° | 59.6° |
| C8 | C7 | N4 | C3 | 47.3° | 55.9° |
| C7 | C8 | C9 | H10 | 179.5° | 180.0° |
| C13 | C11 | N12 | C7 | 179.5° | 180.0° |
| C11 | N12 | C7 | N4 | 178.9° | 179.7° |
| N12 | C11 | C13 | H11 | 0.3° | 0.0° |
| N12 | C7 | N4 | C5 | 46.7° | 120.1° |
| N12 | C7 | N4 | C3 | 135.0° | 124.4° |
| N12 | C7 | C8 | H9 | 179.1° | 180.0° |
| C7 | N4 | C5 | C3 | 178.5° | 119.7° |
| C7 | N4 | C5 | C1 | 179.3° | 159.0° |
| C7 | N4 | C3 | C2 | 159.0° | 159.1° |
| C7 | N4 | C3 | H4 | 82.3° | 82.2° |
| C7 | N4 | C3 | H5 | 40.3° | 40.2° |
| C7 | N4 | C5 | H6 | 61.5° | 40.4° |
| C7 | N4 | C5 | H7 | 60.1° | 82.0° |
| N4 | C7 | C8 | H9 | 1.5° | 0.3° |
| N4 | C5 | C1 | H6 | 119.2° | 118.7° |
| N4 | C5 | C1 | H7 | 119.2° | 118.8° |
| C5 | N4 | C3 | C2 | 19.4° | 39.4° |
| N4 | C5 | C1 | C2 | 23.2° | 23.7° |
| N4 | C5 | C1 | H1 | 142.3° | 142.7° |
| N4 | C5 | C1 | H2 | 95.9° | 95.2° |
| C5 | N4 | C3 | H4 | 99.3° | 158.2° |
| C5 | N4 | C3 | H5 | 138.2° | 79.4° |
| N4 | C5 | H6 | H7 | 122.4° | 122.4° |
| C3 | N4 | C5 | C1 | 2.3° | 39.3° |
| N4 | C3 | C2 | H4 | 118.7° | 118.7° |
| N4 | C3 | C2 | H5 | 118.7° | 118.9° |
| N4 | C3 | C2 | C1 | 33.2° | 23.9° |
| N4 | C3 | C2 | O6 | 150.8° | 142.8° |
| N4 | C3 | C2 | H3 | 85.4° | 95.1° |
| N4 | C3 | H4 | H5 | 123.6° | 122.5° |
| C3 | N4 | C5 | H6 | 116.9° | 79.3° |
| C3 | N4 | C5 | H7 | 121.5° | 158.3° |
| C5 | C1 | C2 | C3 | 35.4° | 0.1° |
| C5 | C1 | C2 | H1 | 119.1° | 119.0° |
| C5 | C1 | C2 | H2 | 119.1° | 118.8° |
| C5 | C1 | C2 | O6 | 153.1° | 119.0° |
| C5 | C1 | H1 | H2 | 122.7° | 122.1° |
| C5 | C1 | C2 | H3 | 83.1° | 119.0° |
| C1 | C5 | H6 | H7 | 122.4° | 122.6° |
| C3 | C2 | C1 | O6 | 117.7° | 118.9° |
| C3 | C2 | C1 | H3 | 118.6° | 119.1° |
| C3 | C2 | O6 | H3 | 122.9° | 122.3° |
| C3 | C2 | C1 | H1 | 154.5° | 118.8° |
| C3 | C2 | C1 | H2 | 83.7° | 119.0° |
| C2 | C3 | H4 | H5 | 123.6° | 122.4° |
| C3 | C2 | O6 | H8 | 180.0° | 177.1° |
| C1 | C2 | O6 | H3 | 122.8° | 122.1° |
| C2 | C1 | H1 | H2 | 122.6° | 122.2° |
| C1 | C2 | C3 | H4 | 85.5° | 142.7° |
| C1 | C2 | C3 | H5 | 151.9° | 95.0° |
| C2 | C1 | C5 | H6 | 96.0° | 95.0° |
| C2 | C1 | C5 | H7 | 142.3° | 142.5° |
| C1 | C2 | O6 | H8 | 65.7° | 61.4° |
| O6 | C2 | C1 | H1 | 87.8° | 0.0° |
| O6 | C2 | C1 | H2 | 34.0° | 122.1° |
| O6 | C2 | C3 | H4 | 32.1° | 98.5° |
| O6 | C2 | C3 | H5 | 90.4° | 23.9° |
| H1 | C1 | C2 | H3 | 36.0° | 122.1° |
| H1 | C1 | C5 | H6 | 23.1° | 24.0° |
| H1 | C1 | C5 | H7 | 98.6° | 98.5° |
| H2 | C1 | C2 | H3 | 157.8° | 0.1° |
| H2 | C1 | C5 | H6 | 144.9° | 146.1° |
| H2 | C1 | C5 | H7 | 23.3° | 23.6° |
| H3 | C2 | C3 | H4 | 155.9° | 23.6° |
| H3 | C2 | C3 | H5 | 33.4° | 146.0° |
| H3 | C2 | O6 | H8 | 57.1° | 60.7° |
| H9 | C8 | C9 | H10 | 0.5° | 0.0° |
| H13 | N19 | C20 | H14 | 178.6° | 120.0° |
| H13 | N19 | C20 | H15 | 62.3° | 120.0° |
| H17 | C25 | C26 | H18 | 0.1° | 0.1° |
