9YO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL9 | C26 | sing | 1.74Å | 1.79Å | |
| C20 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| O8 | S19 | doub | 1.42Å | 1.43Å | |
| C1 | S19 | sing | 1.76Å | 1.63Å | |
| C1 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| C24 | N14 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N6 | C3 | sing | 1.47Å | 1.47Å | |
| N6 | C4 | doub | 1.28Å | 1.27Å | |
| C3 | C11 | sing | 1.51Å | 1.49Å | |
| C3 | C10 | sing | 1.54Å | 1.56Å | |
| S19 | N14 | sing | 1.66Å | 1.68Å | |
| S19 | O18 | doub | 1.42Å | 1.44Å | |
| C4 | C22 | sing | 1.51Å | 1.50Å | |
| C4 | N21 | sing | 1.36Å | 1.31Å | |
| C11 | C25 | sing | 1.46Å | 1.37Å | Aromatic |
| N14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | N21 | sing | 1.47Å | 1.45Å | |
| C25 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C25 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C5 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N21 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL9 | C26 | C20 | 117.9° | 120.0° |
| CL9 | C26 | C1 | 121.4° | 120.0° |
| C26 | C20 | C17 | 120.0° | 120.0° |
| C20 | C26 | C1 | 120.6° | 120.0° |
| C26 | C20 | H7 | 120.0° | 120.0° |
| C20 | C17 | C2 | 120.1° | 120.0° |
| C17 | C20 | H7 | 120.0° | 120.0° |
| C20 | C17 | H8 | 119.9° | 120.0° |
| C26 | C1 | S19 | 121.8° | 120.0° |
| C26 | C1 | C12 | 118.8° | 120.0° |
| C17 | C2 | C12 | 120.1° | 120.0° |
| C17 | C2 | H1 | 120.0° | 120.0° |
| C2 | C17 | H8 | 119.9° | 120.0° |
| O8 | S19 | C1 | 109.7° | 106.4° |
| O8 | S19 | N14 | 110.6° | 106.4° |
| O8 | S19 | O18 | 106.7° | 123.1° |
| S19 | C1 | C12 | 119.4° | 120.0° |
| C1 | S19 | N14 | 110.8° | 107.2° |
| C1 | S19 | O18 | 108.2° | 106.4° |
| C1 | C12 | C2 | 120.3° | 120.0° |
| C1 | C12 | H6 | 119.9° | 120.0° |
| C11 | C24 | N14 | 102.7° | 109.9° |
| C24 | C11 | C3 | 122.6° | 126.5° |
| C24 | C11 | C25 | 110.7° | 107.0° |
| C11 | C24 | H9 | 128.6° | 125.0° |
| C24 | N14 | S19 | 122.1° | 125.1° |
| C24 | N14 | C15 | 112.2° | 109.9° |
| N14 | C24 | H9 | 128.6° | 125.0° |
| C12 | C2 | H1 | 119.9° | 120.0° |
| C2 | C12 | H6 | 119.8° | 120.0° |
| C3 | N6 | C4 | 112.7° | 110.2° |
| N6 | C3 | C11 | 112.4° | 110.5° |
| N6 | C3 | C10 | 100.3° | 103.8° |
| N6 | C3 | H2 | 110.1° | 110.7° |
| N6 | C4 | C22 | 123.3° | 122.7° |
| N6 | C4 | N21 | 112.8° | 114.6° |
| C11 | C3 | C10 | 114.8° | 110.6° |
| C3 | C11 | C25 | 121.5° | 126.5° |
| C11 | C3 | H2 | 109.9° | 110.5° |
| C3 | C10 | N21 | 102.6° | 103.0° |
| C10 | C3 | H2 | 109.0° | 110.5° |
| C3 | C10 | H15 | 111.1° | 110.7° |
| C3 | C10 | H10 | 111.2° | 110.7° |
| N14 | S19 | O18 | 110.8° | 106.4° |
| S19 | N14 | C15 | 124.5° | 125.1° |
| C22 | C4 | N21 | 123.6° | 122.7° |
| C4 | C22 | H16 | 109.5° | 109.4° |
| C4 | C22 | H17 | 109.5° | 109.4° |
| C4 | C22 | H18 | 109.5° | 109.5° |
| C4 | N21 | C10 | 110.9° | 108.3° |
| C4 | N21 | H14 | 124.5° | 125.9° |
| C11 | C25 | C15 | 105.7° | 106.1° |
| C11 | C25 | C23 | 130.6° | 134.1° |
| N14 | C15 | C25 | 105.9° | 107.1° |
| N14 | C15 | C7 | 136.0° | 133.5° |
| N21 | C10 | H15 | 111.2° | 110.7° |
| N21 | C10 | H10 | 111.1° | 110.7° |
| C10 | N21 | H14 | 124.6° | 125.8° |
| C15 | C25 | C23 | 122.5° | 119.9° |
| C25 | C15 | C7 | 118.1° | 119.4° |
| C25 | C23 | C16 | 118.7° | 119.8° |
| C25 | C23 | H12 | 120.6° | 120.1° |
| C15 | C7 | C13 | 120.1° | 119.8° |
| C15 | C7 | H11 | 120.0° | 120.1° |
| C23 | C16 | C13 | 119.6° | 120.5° |
| C23 | C16 | C5 | 120.0° | 119.7° |
| C16 | C23 | H12 | 120.7° | 120.2° |
| C7 | C13 | C16 | 120.8° | 120.7° |
| C13 | C7 | H11 | 120.0° | 120.1° |
| C7 | C13 | H13 | 119.6° | 119.7° |
| C13 | C16 | C5 | 120.3° | 119.8° |
| C16 | C13 | H13 | 119.6° | 119.6° |
| C16 | C5 | H3 | 109.5° | 109.5° |
| C16 | C5 | H4 | 109.5° | 109.4° |
| C16 | C5 | H5 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.6° |
| H4 | C5 | H5 | 109.4° | 109.4° |
| H15 | C10 | H10 | 109.5° | 110.8° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL9 | C26 | C20 | C1 | 179.2° | 180.0° |
| CL9 | C26 | C20 | C17 | 178.3° | 180.0° |
| CL9 | C26 | C1 | S19 | 2.7° | 0.0° |
| CL9 | C26 | C1 | C12 | 178.0° | 179.8° |
| CL9 | C26 | C20 | H7 | 1.7° | 0.0° |
| C26 | C20 | C17 | H7 | 180.0° | 180.0° |
| C26 | C20 | C17 | C2 | 1.1° | 0.3° |
| C20 | C26 | C1 | S19 | 176.5° | 180.0° |
| C20 | C26 | C1 | C12 | 2.8° | 0.2° |
| C26 | C20 | C17 | H8 | 178.9° | 179.9° |
| C17 | C20 | C26 | C1 | 2.5° | 0.0° |
| C20 | C17 | C2 | H8 | 180.0° | 179.8° |
| C20 | C17 | C2 | C12 | 0.0° | 0.3° |
| C20 | C17 | C2 | H1 | 180.0° | 179.8° |
| C26 | C1 | S19 | O8 | 53.2° | 178.8° |
| C26 | C1 | S19 | C12 | 179.3° | 179.8° |
| C26 | C1 | C12 | C2 | 1.7° | 0.2° |
| C26 | C1 | S19 | N14 | 69.1° | 65.3° |
| C26 | C1 | S19 | O18 | 169.3° | 48.3° |
| C26 | C1 | C12 | H6 | 178.3° | 179.7° |
| C1 | C26 | C20 | H7 | 177.5° | 180.0° |
| C17 | C2 | C12 | C1 | 0.3° | 0.0° |
| C17 | C2 | C12 | H1 | 180.0° | 180.0° |
| C17 | C2 | C12 | H6 | 179.7° | 180.0° |
| C2 | C17 | C20 | H7 | 178.9° | 179.7° |
| O8 | S19 | C1 | N14 | 122.3° | 113.6° |
| O8 | S19 | C1 | O18 | 116.0° | 132.8° |
| O8 | S19 | C1 | C12 | 127.4° | 1.4° |
| O8 | S19 | N14 | C24 | 24.8° | 131.2° |
| O8 | S19 | N14 | O18 | 118.0° | 132.9° |
| O8 | S19 | N14 | C15 | 168.4° | 48.5° |
| C1 | S19 | N14 | C24 | 97.0° | 115.3° |
| S19 | C1 | C12 | C2 | 177.7° | 180.0° |
| C1 | S19 | N14 | O18 | 120.1° | 113.6° |
| C1 | S19 | N14 | C15 | 69.8° | 65.0° |
| S19 | C1 | C12 | H6 | 2.3° | 0.0° |
| C1 | C12 | C2 | H6 | 180.0° | 180.0° |
| C12 | C1 | S19 | N14 | 110.2° | 115.0° |
| C12 | C1 | S19 | O18 | 11.4° | 131.4° |
| C1 | C12 | C2 | H1 | 179.7° | 180.0° |
| C11 | C24 | N14 | H9 | 180.0° | 179.9° |
| C24 | C11 | C3 | N6 | 108.2° | 14.4° |
| C24 | C11 | C3 | C25 | 152.0° | 179.9° |
| C24 | C11 | C3 | C10 | 138.0° | 100.0° |
| C11 | C24 | N14 | S19 | 179.6° | 180.0° |
| C11 | C24 | N14 | C15 | 12.1° | 0.3° |
| C24 | C11 | C25 | C15 | 15.2° | 0.0° |
| C24 | C11 | C25 | C23 | 177.6° | 179.8° |
| C24 | C11 | C3 | H2 | 14.8° | 137.3° |
| N14 | C24 | C11 | C3 | 171.5° | 180.0° |
| C24 | N14 | S19 | C15 | 166.8° | 179.7° |
| C24 | N14 | S19 | O18 | 142.8° | 1.7° |
| N14 | C24 | C11 | C25 | 16.8° | 0.1° |
| C24 | N14 | C15 | C25 | 3.4° | 0.3° |
| C24 | N14 | C15 | C7 | 174.2° | 179.7° |
| C12 | C2 | C17 | H8 | 180.0° | 179.9° |
| N6 | C3 | C11 | C10 | 113.8° | 114.4° |
| N6 | C3 | C11 | H2 | 123.0° | 122.9° |
| N6 | C3 | C10 | H2 | 115.6° | 118.7° |
| C3 | N6 | C4 | C22 | 178.6° | 179.9° |
| C3 | N6 | C4 | N21 | 3.5° | 0.1° |
| N6 | C3 | C11 | C25 | 43.8° | 165.8° |
| N6 | C3 | C10 | N21 | 7.8° | 0.0° |
| N6 | C3 | C10 | H15 | 111.1° | 118.4° |
| N6 | C3 | C10 | H10 | 126.7° | 118.4° |
| C4 | N6 | C3 | C11 | 129.7° | 118.6° |
| C4 | N6 | C3 | C10 | 7.3° | 0.0° |
| N6 | C4 | C22 | N21 | 174.5° | 179.8° |
| N6 | C4 | N21 | C10 | 2.5° | 0.1° |
| C4 | N6 | C3 | H2 | 107.4° | 118.6° |
| N6 | C4 | C22 | H16 | 0.0° | 90.1° |
| N6 | C4 | C22 | H17 | 120.0° | 29.9° |
| N6 | C4 | C22 | H18 | 120.0° | 149.9° |
| N6 | C4 | N21 | H14 | 177.5° | 180.0° |
| C11 | C3 | C10 | H2 | 123.7° | 122.7° |
| C11 | C3 | C10 | N21 | 128.5° | 118.6° |
| C3 | C11 | C25 | C15 | 170.3° | 179.8° |
| C3 | C11 | C25 | C23 | 22.6° | 0.1° |
| C3 | C11 | C24 | H9 | 8.5° | 0.1° |
| C11 | C3 | C10 | H15 | 9.6° | 0.2° |
| C11 | C3 | C10 | H10 | 112.6° | 123.0° |
| C3 | C10 | N21 | C4 | 6.8° | 0.0° |
| C10 | C3 | C11 | C25 | 69.9° | 79.8° |
| C3 | C10 | N21 | H15 | 118.9° | 118.4° |
| C3 | C10 | N21 | H10 | 118.9° | 118.4° |
| C3 | C10 | H15 | H10 | 123.2° | 123.2° |
| C3 | C10 | N21 | H14 | 173.2° | 180.0° |
| S19 | N14 | C15 | C25 | 171.3° | 180.0° |
| S19 | N14 | C15 | C7 | 6.2° | 0.0° |
| S19 | N14 | C24 | H9 | 0.4° | 0.1° |
| O18 | S19 | N14 | C15 | 50.3° | 178.6° |
| C22 | C4 | N21 | C10 | 172.5° | 179.9° |
| C4 | C22 | H16 | H17 | 120.0° | 119.9° |
| C4 | C22 | H16 | H18 | 120.0° | 120.0° |
| C4 | C22 | H17 | H18 | 120.0° | 120.1° |
| C22 | C4 | N21 | H14 | 7.5° | 0.1° |
| C4 | N21 | C10 | H14 | 180.0° | 179.9° |
| C4 | N21 | C10 | H15 | 112.1° | 118.4° |
| N21 | C4 | C22 | H16 | 174.5° | 90.1° |
| N21 | C4 | C22 | H17 | 54.5° | 150.0° |
| N21 | C4 | C22 | H18 | 65.5° | 29.9° |
| C4 | N21 | C10 | H10 | 125.7° | 118.3° |
| C11 | C25 | C15 | N14 | 7.2° | 0.2° |
| C11 | C25 | C15 | C23 | 168.5° | 179.8° |
| C11 | C25 | C15 | C7 | 174.7° | 179.8° |
| C11 | C25 | C23 | C16 | 170.1° | 179.7° |
| C25 | C11 | C3 | H2 | 166.9° | 42.9° |
| C25 | C11 | C24 | H9 | 163.2° | 180.0° |
| C11 | C25 | C23 | H12 | 9.9° | 0.3° |
| N14 | C15 | C25 | C7 | 178.1° | 180.0° |
| N14 | C15 | C25 | C23 | 175.6° | 180.0° |
| N14 | C15 | C7 | C13 | 178.9° | 180.0° |
| C15 | N14 | C24 | H9 | 167.9° | 179.8° |
| N14 | C15 | C7 | H11 | 1.1° | 0.0° |
| N21 | C10 | C3 | H2 | 107.8° | 118.7° |
| N21 | C10 | H15 | H10 | 123.2° | 123.2° |
| C15 | C25 | C23 | C16 | 4.8° | 0.0° |
| C25 | C15 | C7 | C13 | 3.7° | 0.1° |
| C25 | C15 | C7 | H11 | 176.3° | 180.0° |
| C15 | C25 | C23 | H12 | 175.2° | 180.0° |
| C23 | C25 | C15 | C7 | 6.3° | 0.1° |
| C25 | C23 | C16 | H12 | 180.0° | 180.0° |
| C25 | C23 | C16 | C13 | 0.8° | 0.0° |
| C25 | C23 | C16 | C5 | 177.4° | 180.0° |
| C15 | C7 | C13 | H11 | 180.0° | 180.0° |
| C15 | C7 | C13 | C16 | 0.0° | 0.1° |
| C15 | C7 | C13 | H13 | 180.0° | 180.0° |
| C23 | C16 | C13 | C7 | 1.5° | 0.1° |
| C23 | C16 | C13 | C5 | 178.2° | 180.0° |
| C23 | C16 | C5 | H3 | 89.1° | 90.0° |
| C23 | C16 | C5 | H4 | 150.9° | 149.9° |
| C23 | C16 | C5 | H5 | 30.9° | 30.1° |
| C23 | C16 | C13 | H13 | 178.5° | 180.0° |
| C7 | C13 | C16 | H13 | 180.0° | 180.0° |
| C7 | C13 | C16 | C5 | 179.7° | 180.0° |
| C13 | C16 | C5 | H3 | 89.1° | 89.9° |
| C13 | C16 | C5 | H4 | 30.9° | 30.1° |
| C13 | C16 | C5 | H5 | 150.9° | 150.0° |
| C16 | C13 | C7 | H11 | 180.0° | 180.0° |
| C13 | C16 | C23 | H12 | 179.2° | 180.0° |
| C16 | C5 | H3 | H4 | 120.0° | 120.0° |
| C16 | C5 | H3 | H5 | 120.0° | 120.0° |
| C16 | C5 | H4 | H5 | 120.0° | 119.9° |
| C5 | C16 | C23 | H12 | 2.6° | 0.0° |
| C5 | C16 | C13 | H13 | 0.3° | 0.0° |
| H1 | C2 | C12 | H6 | 0.3° | 0.1° |
| H1 | C2 | C17 | H8 | 0.0° | 0.0° |
| H2 | C3 | C10 | H15 | 133.3° | 122.9° |
| H2 | C3 | C10 | H10 | 11.1° | 0.3° |
| H3 | C5 | H4 | H5 | 120.0° | 120.1° |
| H7 | C20 | C17 | H8 | 1.1° | 0.0° |
| H11 | C7 | C13 | H13 | 0.0° | 0.0° |
| H15 | C10 | N21 | H14 | 67.9° | 61.6° |
| H16 | C22 | H17 | H18 | 120.0° | 120.0° |
| H10 | C10 | N21 | H14 | 54.3° | 61.6° |
