8Y1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| O14 | C13 | doub | 1.22Å | 1.20Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C3 | sing | 1.51Å | 1.53Å | |
| S11 | C12 | sing | 1.75Å | 1.73Å | Aromatic |
| S11 | C10 | sing | 1.71Å | 1.71Å | Aromatic |
| C3 | N5 | sing | 1.46Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C13 | N5 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | sing | 1.47Å | 1.46Å | |
| N5 | C6 | sing | 1.46Å | 1.46Å | |
| C12 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C10 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.52Å | 1.52Å | |
| C9 | C15 | sing | 1.48Å | 1.50Å | |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | N19 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 119.8° | 120.0° |
| C23 | C24 | C25 | 119.5° | 120.0° |
| C23 | C24 | H12 | 120.2° | 120.0° |
| C24 | C23 | H19 | 120.1° | 120.0° |
| C23 | C22 | C21 | 121.3° | 120.0° |
| C23 | C22 | H11 | 119.4° | 120.0° |
| C22 | C23 | H19 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C25 | C24 | H12 | 120.3° | 120.0° |
| C24 | C25 | H20 | 119.8° | 120.0° |
| C22 | C21 | C26 | 118.2° | 120.0° |
| C22 | C21 | C3 | 119.5° | 120.0° |
| C21 | C22 | H11 | 119.4° | 120.0° |
| O14 | C13 | N5 | 122.5° | 121.5° |
| O14 | C13 | C12 | 118.5° | 121.6° |
| C25 | C26 | C21 | 120.7° | 120.0° |
| C25 | C26 | H13 | 119.6° | 120.0° |
| C26 | C25 | H20 | 119.8° | 120.0° |
| C26 | C21 | C3 | 122.1° | 120.0° |
| C21 | C26 | H13 | 119.6° | 120.0° |
| C21 | C3 | N5 | 100.6° | 109.5° |
| C21 | C3 | C2 | 112.7° | 109.5° |
| C21 | C3 | H16 | 109.6° | 109.5° |
| C12 | S11 | C10 | 91.8° | 91.8° |
| S11 | C12 | C13 | 125.9° | 128.5° |
| S11 | C12 | C8 | 111.1° | 110.0° |
| S11 | C10 | C9 | 111.0° | 110.8° |
| S11 | C10 | H8 | 124.5° | 124.6° |
| N5 | C3 | C2 | 113.8° | 109.4° |
| C3 | N5 | C13 | 120.0° | 119.0° |
| C3 | N5 | C6 | 119.8° | 119.0° |
| N5 | C3 | H16 | 110.4° | 109.5° |
| C3 | C2 | N1 | 106.5° | 109.5° |
| C3 | C2 | H14 | 110.2° | 109.4° |
| C3 | C2 | H15 | 110.2° | 109.5° |
| C2 | C3 | H16 | 109.5° | 109.5° |
| N5 | C13 | C12 | 119.0° | 116.9° |
| C13 | N5 | C6 | 119.9° | 122.0° |
| C13 | C12 | C8 | 122.9° | 121.5° |
| N5 | C6 | C7 | 117.1° | 112.5° |
| N5 | C6 | H4 | 107.5° | 108.9° |
| N5 | C6 | H5 | 107.5° | 108.8° |
| C12 | C8 | C9 | 112.2° | 112.4° |
| C12 | C8 | C7 | 119.1° | 120.3° |
| C2 | N1 | H1 | 109.5° | 111.0° |
| C2 | N1 | H2 | 109.5° | 111.0° |
| N1 | C2 | H14 | 110.2° | 109.5° |
| N1 | C2 | H15 | 110.2° | 109.5° |
| C10 | C9 | C8 | 113.8° | 114.9° |
| C10 | C9 | C15 | 120.5° | 122.6° |
| C9 | C10 | H8 | 124.5° | 124.6° |
| C6 | C7 | C8 | 110.0° | 108.8° |
| C7 | C6 | H4 | 107.5° | 108.9° |
| C7 | C6 | H5 | 107.5° | 108.9° |
| C6 | C7 | H6 | 109.3° | 109.6° |
| C6 | C7 | H7 | 109.3° | 109.6° |
| C9 | C8 | C7 | 128.7° | 127.2° |
| C8 | C9 | C15 | 125.7° | 122.5° |
| C8 | C7 | H6 | 109.4° | 109.6° |
| C8 | C7 | H7 | 109.4° | 109.7° |
| C9 | C15 | C16 | 118.5° | 120.5° |
| C9 | C15 | C20 | 122.8° | 120.5° |
| C15 | C16 | C17 | 120.3° | 118.3° |
| C16 | C15 | C20 | 118.7° | 119.0° |
| C15 | C16 | H17 | 119.8° | 120.8° |
| C16 | C17 | C18 | 118.0° | 119.3° |
| C16 | C17 | H9 | 121.0° | 120.3° |
| C17 | C16 | H17 | 119.8° | 120.9° |
| C15 | C20 | N19 | 119.6° | 120.5° |
| C15 | C20 | H10 | 120.2° | 119.7° |
| C17 | C18 | N19 | 121.9° | 121.0° |
| C18 | C17 | H9 | 121.0° | 120.4° |
| C17 | C18 | H18 | 119.1° | 119.5° |
| C20 | N19 | C18 | 121.4° | 121.9° |
| N19 | C20 | H10 | 120.2° | 119.7° |
| N19 | C18 | H18 | 119.0° | 119.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H4 | C6 | H5 | 109.5° | 108.9° |
| H6 | C7 | H7 | 109.5° | 109.6° |
| H14 | C2 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H19 | 180.0° | 179.6° |
| C23 | C24 | C25 | H12 | 180.0° | 179.4° |
| C24 | C23 | C22 | C21 | 1.8° | 0.1° |
| C23 | C24 | C25 | C26 | 0.5° | 0.5° |
| C24 | C23 | C22 | H11 | 178.2° | 180.0° |
| C23 | C24 | C25 | H20 | 179.5° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.3° |
| C23 | C22 | C21 | H11 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 2.5° | 0.1° |
| C23 | C22 | C21 | C3 | 178.0° | 179.8° |
| C22 | C23 | C24 | H12 | 179.8° | 179.8° |
| C24 | C25 | C26 | H20 | 180.0° | 179.6° |
| C24 | C25 | C26 | C21 | 0.3° | 0.4° |
| C24 | C25 | C26 | H13 | 179.7° | 179.5° |
| C25 | C24 | C23 | H19 | 179.8° | 180.0° |
| C22 | C21 | C26 | C25 | 1.8° | 0.2° |
| C22 | C21 | C26 | C3 | 175.3° | 179.7° |
| C22 | C21 | C3 | N5 | 74.2° | 36.9° |
| C22 | C21 | C3 | C2 | 164.3° | 156.9° |
| C22 | C21 | C26 | H13 | 178.2° | 179.7° |
| C22 | C21 | C3 | H16 | 42.1° | 83.1° |
| C21 | C22 | C23 | H19 | 178.2° | 179.8° |
| O14 | C13 | C12 | S11 | 15.1° | 8.7° |
| O14 | C13 | N5 | C3 | 3.6° | 11.7° |
| O14 | C13 | N5 | C12 | 178.9° | 180.0° |
| O14 | C13 | N5 | C6 | 177.6° | 168.3° |
| O14 | C13 | C12 | C8 | 167.7° | 170.3° |
| C25 | C26 | C21 | H13 | 180.0° | 179.9° |
| C25 | C26 | C21 | C3 | 177.1° | 179.9° |
| C26 | C25 | C24 | H12 | 179.5° | 179.9° |
| C26 | C21 | C3 | N5 | 101.0° | 143.4° |
| C26 | C21 | C3 | C2 | 20.5° | 23.4° |
| C26 | C21 | C22 | H11 | 177.5° | 180.0° |
| C26 | C21 | C3 | H16 | 142.7° | 96.6° |
| C21 | C26 | C25 | H20 | 179.7° | 180.0° |
| C21 | C3 | N5 | C2 | 120.8° | 120.0° |
| C21 | C3 | N5 | H16 | 115.7° | 120.0° |
| C21 | C3 | C2 | H16 | 122.2° | 120.0° |
| C21 | C3 | N5 | C13 | 100.6° | 54.4° |
| C21 | C3 | N5 | C6 | 73.4° | 125.6° |
| C21 | C3 | C2 | N1 | 179.0° | 175.0° |
| C3 | C21 | C22 | H11 | 2.0° | 0.4° |
| C3 | C21 | C26 | H13 | 2.9° | 0.0° |
| C21 | C3 | C2 | H14 | 61.4° | 65.0° |
| C21 | C3 | C2 | H15 | 59.5° | 54.9° |
| S11 | C12 | C13 | N5 | 163.9° | 171.4° |
| S11 | C12 | C13 | C8 | 177.3° | 179.0° |
| C12 | S11 | C10 | C9 | 0.6° | 0.6° |
| S11 | C12 | C8 | C9 | 0.8° | 1.8° |
| S11 | C12 | C8 | C7 | 178.8° | 177.7° |
| C12 | S11 | C10 | H8 | 179.4° | 179.2° |
| C10 | S11 | C12 | C13 | 177.6° | 179.6° |
| C10 | S11 | C12 | C8 | 0.1° | 1.4° |
| S11 | C10 | C9 | H8 | 180.0° | 179.9° |
| S11 | C10 | C9 | C8 | 1.2° | 0.3° |
| S11 | C10 | C9 | C15 | 179.9° | 179.7° |
| N5 | C3 | C2 | H16 | 124.0° | 120.0° |
| C3 | N5 | C13 | C6 | 174.0° | 180.0° |
| C3 | N5 | C13 | C12 | 175.3° | 168.3° |
| N5 | C3 | C2 | N1 | 67.2° | 55.0° |
| C3 | N5 | C6 | C7 | 156.9° | 138.3° |
| C3 | N5 | C6 | H4 | 82.0° | 17.6° |
| C3 | N5 | C6 | H5 | 35.8° | 101.0° |
| N5 | C3 | C2 | H14 | 52.3° | 175.0° |
| N5 | C3 | C2 | H15 | 173.2° | 65.1° |
| C2 | C3 | N5 | C13 | 138.6° | 65.6° |
| C2 | C3 | N5 | C6 | 47.4° | 114.4° |
| C3 | C2 | N1 | H14 | 119.5° | 120.0° |
| C3 | C2 | N1 | H15 | 119.6° | 120.1° |
| C3 | C2 | N1 | H1 | 180.0° | 56.1° |
| C3 | C2 | N1 | H2 | 60.0° | 180.0° |
| C3 | C2 | H14 | H15 | 121.4° | 120.0° |
| N5 | C13 | C12 | C8 | 13.4° | 9.7° |
| C13 | N5 | C6 | C7 | 29.1° | 41.7° |
| C13 | N5 | C6 | H4 | 92.0° | 162.5° |
| C13 | N5 | C6 | H5 | 150.2° | 79.0° |
| C13 | N5 | C3 | H16 | 15.1° | 174.5° |
| C12 | C13 | N5 | C6 | 1.3° | 11.7° |
| C13 | C12 | C8 | C9 | 178.4° | 179.1° |
| C13 | C12 | C8 | C7 | 1.2° | 1.4° |
| N5 | C6 | C7 | H4 | 121.1° | 120.8° |
| N5 | C6 | C7 | H5 | 121.1° | 120.7° |
| N5 | C6 | C7 | C8 | 40.1° | 47.4° |
| N5 | C6 | H4 | H5 | 116.5° | 118.5° |
| N5 | C6 | C7 | H6 | 160.2° | 167.2° |
| N5 | C6 | C7 | H7 | 80.0° | 72.5° |
| C6 | N5 | C3 | H16 | 170.9° | 5.6° |
| C12 | C8 | C9 | C10 | 1.3° | 1.4° |
| C12 | C8 | C7 | C6 | 26.5° | 29.7° |
| C12 | C8 | C9 | C7 | 179.5° | 179.5° |
| C12 | C8 | C9 | C15 | 179.9° | 178.7° |
| C12 | C8 | C7 | H6 | 146.6° | 149.5° |
| C12 | C8 | C7 | H7 | 93.5° | 90.1° |
| C2 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C2 | H14 | H15 | 121.4° | 120.0° |
| N1 | C2 | C3 | H16 | 56.8° | 65.0° |
| C10 | C9 | C8 | C15 | 178.6° | 180.0° |
| C10 | C9 | C8 | C7 | 178.2° | 178.1° |
| C10 | C9 | C15 | C16 | 47.1° | 49.7° |
| C10 | C9 | C15 | C20 | 131.0° | 130.0° |
| C6 | C7 | C8 | C9 | 153.0° | 150.9° |
| C6 | C7 | C8 | H6 | 120.1° | 119.8° |
| C6 | C7 | C8 | H7 | 120.1° | 119.8° |
| C7 | C6 | H4 | H5 | 116.5° | 118.6° |
| C6 | C7 | H6 | H7 | 119.8° | 120.2° |
| C8 | C9 | C15 | C16 | 131.4° | 130.3° |
| C8 | C9 | C15 | C20 | 50.5° | 50.0° |
| C9 | C8 | C7 | H6 | 32.9° | 31.1° |
| C9 | C8 | C7 | H7 | 87.0° | 89.3° |
| C8 | C9 | C10 | H8 | 178.8° | 179.8° |
| C7 | C8 | C9 | C15 | 0.3° | 1.9° |
| C8 | C7 | C6 | H4 | 81.0° | 168.2° |
| C8 | C7 | C6 | H5 | 161.2° | 73.2° |
| C8 | C7 | H6 | H7 | 119.8° | 120.4° |
| C9 | C15 | C16 | C20 | 178.2° | 179.7° |
| C9 | C15 | C16 | C17 | 179.1° | 179.7° |
| C9 | C15 | C20 | N19 | 178.7° | 179.9° |
| C15 | C9 | C10 | H8 | 0.1° | 0.1° |
| C9 | C15 | C20 | H10 | 1.3° | 0.0° |
| C9 | C15 | C16 | H17 | 0.9° | 0.3° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.0° | 0.5° |
| C16 | C15 | C20 | N19 | 0.6° | 0.2° |
| C15 | C16 | C17 | H9 | 178.9° | 179.8° |
| C16 | C15 | C20 | H10 | 179.4° | 179.7° |
| C17 | C16 | C15 | C20 | 0.9° | 0.0° |
| C16 | C17 | C18 | H9 | 180.0° | 179.3° |
| C16 | C17 | C18 | N19 | 0.8° | 0.8° |
| C16 | C17 | C18 | H18 | 179.2° | 179.3° |
| C15 | C20 | N19 | H10 | 180.0° | 179.9° |
| C15 | C20 | N19 | C18 | 0.3° | 0.1° |
| C20 | C15 | C16 | H17 | 179.1° | 179.9° |
| C17 | C18 | N19 | C20 | 0.5° | 0.6° |
| C17 | C18 | N19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H17 | 179.0° | 179.5° |
| C20 | N19 | C18 | H18 | 179.5° | 179.5° |
| N19 | C18 | C17 | H9 | 179.2° | 179.9° |
| C18 | N19 | C20 | H10 | 179.7° | 180.0° |
| H1 | N1 | C2 | H14 | 60.5° | 176.1° |
| H1 | N1 | C2 | H15 | 60.4° | 64.0° |
| H2 | N1 | C2 | H14 | 179.5° | 60.0° |
| H2 | N1 | C2 | H15 | 59.5° | 60.0° |
| H4 | C6 | C7 | H6 | 39.1° | 72.0° |
| H4 | C6 | C7 | H7 | 158.9° | 48.3° |
| H5 | C6 | C7 | H6 | 78.7° | 46.6° |
| H5 | C6 | C7 | H7 | 41.1° | 166.9° |
| H9 | C17 | C16 | H17 | 1.0° | 0.2° |
| H9 | C17 | C18 | H18 | 0.8° | 0.0° |
| H11 | C22 | C23 | H19 | 1.8° | 0.4° |
| H12 | C24 | C23 | H19 | 0.2° | 0.6° |
| H12 | C24 | C25 | H20 | 0.5° | 0.5° |
| H13 | C26 | C25 | H20 | 0.3° | 0.1° |
| H14 | C2 | C3 | H16 | 176.3° | 55.0° |
| H15 | C2 | C3 | H16 | 62.8° | 174.9° |
