9S0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | N8 | sing | 1.22Å | 1.22Å | |
| O5 | N8 | doub | 1.22Å | 1.22Å | |
| N8 | C19 | sing | 1.48Å | 1.47Å | |
| N9 | C17 | sing | 1.37Å | 1.34Å | |
| C17 | O1 | sing | 1.35Å | 1.37Å | |
| C17 | C15 | doub | 1.35Å | 1.36Å | |
| O1 | C14 | sing | 1.36Å | 1.36Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C23 | trip | 1.14Å | 1.15Å | |
| C23 | C15 | sing | 1.43Å | 1.42Å | |
| C15 | C11 | sing | 1.51Å | 1.52Å | |
| O3 | C22 | sing | 1.36Å | 1.34Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N6 | sing | 1.34Å | 1.39Å | Aromatic |
| C14 | C12 | doub | 1.37Å | 1.36Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C11 | sing | 1.51Å | 1.53Å | |
| C13 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O2 | sing | 1.36Å | 1.37Å | |
| N7 | C16 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | C24 | sing | 1.51Å | 1.50Å | |
| O2 | C26 | sing | 1.43Å | 1.43Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C27 | sing | 1.53Å | 1.55Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | N8 | O5 | 123.2° | 120.0° |
| O4 | N8 | C19 | 118.5° | 120.0° |
| O5 | N8 | C19 | 118.3° | 120.0° |
| N8 | C19 | C18 | 116.8° | 120.0° |
| N8 | C19 | C22 | 120.8° | 120.0° |
| N9 | C17 | O1 | 109.9° | 118.1° |
| N9 | C17 | C15 | 127.9° | 118.1° |
| C17 | N9 | H3 | 109.5° | 120.0° |
| C17 | N9 | H4 | 109.5° | 120.0° |
| O1 | C17 | C15 | 122.0° | 123.8° |
| C17 | O1 | C14 | 116.2° | 117.6° |
| C17 | C15 | C23 | 118.9° | 118.8° |
| C17 | C15 | C11 | 123.6° | 122.4° |
| O1 | C14 | N6 | 122.9° | 129.8° |
| O1 | C14 | C12 | 127.8° | 122.7° |
| C18 | C19 | C22 | 122.4° | 120.0° |
| C19 | C18 | C13 | 119.2° | 120.2° |
| C19 | C18 | H6 | 120.4° | 120.0° |
| C19 | C22 | O3 | 123.4° | 120.0° |
| C19 | C22 | C21 | 117.3° | 119.9° |
| C18 | C13 | C11 | 120.4° | 119.9° |
| C18 | C13 | C20 | 119.3° | 120.1° |
| C13 | C18 | H6 | 120.4° | 119.9° |
| N10 | C23 | C15 | 178.0° | 180.0° |
| C23 | C15 | C11 | 117.5° | 118.8° |
| C15 | C11 | C13 | 110.7° | 109.8° |
| C15 | C11 | C12 | 108.6° | 108.2° |
| C15 | C11 | H5 | 108.9° | 109.7° |
| O3 | C22 | C21 | 119.1° | 120.1° |
| C22 | O3 | H1 | 109.5° | 114.0° |
| C22 | C21 | C20 | 120.7° | 119.8° |
| C22 | C21 | O2 | 114.4° | 120.1° |
| N6 | C14 | C12 | 109.2° | 107.6° |
| C14 | N6 | N7 | 108.8° | 107.9° |
| C14 | N6 | H2 | 125.6° | 126.1° |
| C14 | C12 | C11 | 118.4° | 122.7° |
| C14 | C12 | C16 | 103.8° | 108.1° |
| N6 | N7 | C16 | 107.1° | 108.4° |
| N7 | N6 | H2 | 125.6° | 126.0° |
| C11 | C13 | C20 | 120.2° | 120.0° |
| C13 | C11 | C12 | 110.8° | 109.7° |
| C13 | C11 | H5 | 108.9° | 109.7° |
| C13 | C20 | C21 | 120.8° | 120.0° |
| C13 | C20 | H7 | 119.6° | 120.0° |
| C11 | C12 | C16 | 137.7° | 129.3° |
| C12 | C11 | H5 | 109.0° | 109.7° |
| C12 | C16 | N7 | 111.1° | 108.1° |
| C12 | C16 | C24 | 126.8° | 126.0° |
| C20 | C21 | O2 | 124.8° | 120.1° |
| C21 | C20 | H7 | 119.6° | 120.0° |
| C21 | O2 | C26 | 117.7° | 117.0° |
| N7 | C16 | C24 | 122.1° | 126.0° |
| C16 | C24 | C25 | 113.5° | 109.5° |
| C16 | C24 | H9 | 108.4° | 109.5° |
| C16 | C24 | H8 | 108.4° | 109.5° |
| O2 | C26 | H13 | 109.5° | 109.4° |
| O2 | C26 | H14 | 109.5° | 109.5° |
| O2 | C26 | H12 | 109.5° | 109.4° |
| C24 | C25 | C27 | 113.4° | 109.5° |
| C24 | C25 | H11 | 108.5° | 109.5° |
| C24 | C25 | H10 | 108.5° | 109.5° |
| C25 | C24 | H9 | 108.5° | 109.5° |
| C25 | C24 | H8 | 108.5° | 109.4° |
| C27 | C25 | H11 | 108.5° | 109.5° |
| C27 | C25 | H10 | 108.5° | 109.4° |
| C25 | C27 | H15 | 109.5° | 109.5° |
| C25 | C27 | H16 | 109.5° | 109.5° |
| C25 | C27 | H17 | 109.5° | 109.4° |
| H3 | N9 | H4 | 109.4° | 120.0° |
| H13 | C26 | H14 | 109.4° | 109.5° |
| H13 | C26 | H12 | 109.5° | 109.5° |
| H14 | C26 | H12 | 109.5° | 109.5° |
| H11 | C25 | H10 | 109.5° | 109.5° |
| H9 | C24 | H8 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.4° | 109.5° |
| H15 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | N8 | O5 | C19 | 179.4° | 180.0° |
| O4 | N8 | C19 | C18 | 23.9° | 0.0° |
| O4 | N8 | C19 | C22 | 154.1° | 180.0° |
| O5 | N8 | C19 | C18 | 156.6° | 179.9° |
| O5 | N8 | C19 | C22 | 25.3° | 0.0° |
| N8 | C19 | C18 | C22 | 178.0° | 180.0° |
| N8 | C19 | C18 | C13 | 177.2° | 180.0° |
| N8 | C19 | C22 | O3 | 12.5° | 0.0° |
| N8 | C19 | C22 | C21 | 173.4° | 179.8° |
| N8 | C19 | C18 | H6 | 2.9° | 0.0° |
| N9 | C17 | O1 | C15 | 174.7° | 179.9° |
| N9 | C17 | O1 | C14 | 169.5° | 166.6° |
| N9 | C17 | C15 | C23 | 1.3° | 0.3° |
| N9 | C17 | C15 | C11 | 178.2° | 179.8° |
| C17 | N9 | H3 | H4 | 120.0° | 180.0° |
| O1 | C17 | C15 | C23 | 172.3° | 179.8° |
| O1 | C17 | C15 | C11 | 8.1° | 0.2° |
| C17 | O1 | C14 | N6 | 170.9° | 166.5° |
| C17 | O1 | C14 | C12 | 4.6° | 13.5° |
| O1 | C17 | N9 | H3 | 0.0° | 0.0° |
| O1 | C17 | N9 | H4 | 120.0° | 180.0° |
| C15 | C17 | O1 | C14 | 5.2° | 13.5° |
| C17 | C15 | C23 | N10 | 15.1° | 172.4° |
| C17 | C15 | C23 | C11 | 179.6° | 180.0° |
| C17 | C15 | C11 | C13 | 102.1° | 107.5° |
| C17 | C15 | C11 | C12 | 19.7° | 12.1° |
| C17 | C15 | C11 | H5 | 138.2° | 131.8° |
| C15 | C17 | N9 | H3 | 174.3° | 179.9° |
| C15 | C17 | N9 | H4 | 54.3° | 0.0° |
| O1 | C14 | N6 | C12 | 176.2° | 180.0° |
| O1 | C14 | N6 | N7 | 175.5° | 179.9° |
| O1 | C14 | C12 | C11 | 9.2° | 0.0° |
| O1 | C14 | C12 | C16 | 174.9° | 179.9° |
| O1 | C14 | N6 | H2 | 4.6° | 0.1° |
| C19 | C18 | C13 | H6 | 180.0° | 179.9° |
| C18 | C19 | C22 | O3 | 169.5° | 180.0° |
| C18 | C19 | C22 | C21 | 4.6° | 0.2° |
| C19 | C18 | C13 | C11 | 173.4° | 180.0° |
| C19 | C18 | C13 | C20 | 2.8° | 0.3° |
| C22 | C19 | C18 | C13 | 0.9° | 0.1° |
| C19 | C22 | O3 | C21 | 174.0° | 179.8° |
| C19 | C22 | C21 | C20 | 4.7° | 0.2° |
| C19 | C22 | C21 | O2 | 171.5° | 179.7° |
| C22 | C19 | C18 | H6 | 179.1° | 180.0° |
| C19 | C22 | O3 | H1 | 0.9° | 90.0° |
| C18 | C13 | C11 | C15 | 35.1° | 58.5° |
| C18 | C13 | C11 | C20 | 176.1° | 179.7° |
| C18 | C13 | C11 | C12 | 85.4° | 60.3° |
| C18 | C13 | C20 | C21 | 2.7° | 0.3° |
| C18 | C13 | C11 | H5 | 154.8° | 179.1° |
| C18 | C13 | C20 | H7 | 177.3° | 179.7° |
| N10 | C23 | C15 | C11 | 164.5° | 7.6° |
| C23 | C15 | C11 | C13 | 77.4° | 72.5° |
| C23 | C15 | C11 | C12 | 160.8° | 167.8° |
| C23 | C15 | C11 | H5 | 42.3° | 48.1° |
| C15 | C11 | C12 | C14 | 19.3° | 12.0° |
| C15 | C11 | C13 | C12 | 120.5° | 118.7° |
| C15 | C11 | C13 | H5 | 119.7° | 120.6° |
| C15 | C11 | C13 | C20 | 148.8° | 121.2° |
| C15 | C11 | C12 | H5 | 118.5° | 119.7° |
| C15 | C11 | C12 | C16 | 166.6° | 167.9° |
| O3 | C22 | C21 | C20 | 169.7° | 180.0° |
| O3 | C22 | C21 | O2 | 14.1° | 0.1° |
| C22 | C21 | C20 | C13 | 1.2° | 0.0° |
| C22 | C21 | C20 | O2 | 175.7° | 179.9° |
| C22 | C21 | O2 | C26 | 171.6° | 179.9° |
| C22 | C21 | C20 | H7 | 178.8° | 180.0° |
| C21 | C22 | O3 | H1 | 174.9° | 89.8° |
| C14 | N6 | N7 | H2 | 180.0° | 180.0° |
| N6 | C14 | C12 | C11 | 174.8° | 180.0° |
| N6 | C14 | C12 | C16 | 1.0° | 0.1° |
| C14 | N6 | N7 | C16 | 0.1° | 0.0° |
| C12 | C14 | N6 | N7 | 0.8° | 0.1° |
| C14 | C12 | C11 | C13 | 102.4° | 107.7° |
| C14 | C12 | C11 | C16 | 174.0° | 179.9° |
| C14 | C12 | C16 | N7 | 1.0° | 0.1° |
| C14 | C12 | C16 | C24 | 177.8° | 179.9° |
| C14 | C12 | C11 | H5 | 137.8° | 131.7° |
| C12 | C14 | N6 | H2 | 179.2° | 179.9° |
| N6 | N7 | C16 | C12 | 0.6° | 0.1° |
| N6 | N7 | C16 | C24 | 178.3° | 180.0° |
| C13 | C11 | C12 | H5 | 119.7° | 120.6° |
| C13 | C11 | C12 | C16 | 71.6° | 72.4° |
| C11 | C13 | C20 | C21 | 173.5° | 180.0° |
| C11 | C13 | C18 | H6 | 6.6° | 0.1° |
| C11 | C13 | C20 | H7 | 6.5° | 0.0° |
| C20 | C13 | C11 | C12 | 90.7° | 120.0° |
| C13 | C20 | C21 | H7 | 180.0° | 180.0° |
| C13 | C20 | C21 | O2 | 174.6° | 180.0° |
| C20 | C13 | C11 | H5 | 29.0° | 0.6° |
| C20 | C13 | C18 | H6 | 177.2° | 179.8° |
| C11 | C12 | C16 | N7 | 173.6° | 180.0° |
| C11 | C12 | C16 | C24 | 7.7° | 0.0° |
| C12 | C16 | N7 | C24 | 178.8° | 179.9° |
| C12 | C16 | C24 | C25 | 63.2° | 90.0° |
| C16 | C12 | C11 | H5 | 48.1° | 48.2° |
| C12 | C16 | C24 | H9 | 176.2° | 150.0° |
| C12 | C16 | C24 | H8 | 57.4° | 30.0° |
| C20 | C21 | O2 | C26 | 4.4° | 0.0° |
| O2 | C21 | C20 | H7 | 5.4° | 0.0° |
| C21 | O2 | C26 | H13 | 180.0° | 180.0° |
| C21 | O2 | C26 | H14 | 60.0° | 60.0° |
| C21 | O2 | C26 | H12 | 60.0° | 60.0° |
| N7 | C16 | C24 | C25 | 115.4° | 90.1° |
| C16 | N7 | N6 | H2 | 179.9° | 180.0° |
| N7 | C16 | C24 | H9 | 5.2° | 30.0° |
| N7 | C16 | C24 | H8 | 124.0° | 149.9° |
| C16 | C24 | C25 | H9 | 120.6° | 120.0° |
| C16 | C24 | C25 | H8 | 120.6° | 120.0° |
| C16 | C24 | C25 | C27 | 172.9° | 180.0° |
| C16 | C24 | C25 | H11 | 52.3° | 60.0° |
| C16 | C24 | C25 | H10 | 66.5° | 60.1° |
| C16 | C24 | H9 | H8 | 118.1° | 120.0° |
| O2 | C26 | H13 | H14 | 120.0° | 120.0° |
| O2 | C26 | H13 | H12 | 120.0° | 120.0° |
| O2 | C26 | H14 | H12 | 120.0° | 120.0° |
| C24 | C25 | C27 | H11 | 120.6° | 120.1° |
| C24 | C25 | C27 | H10 | 120.6° | 120.0° |
| C24 | C25 | H11 | H10 | 118.2° | 120.0° |
| C25 | C24 | H9 | H8 | 118.2° | 120.0° |
| C24 | C25 | C27 | H15 | 180.0° | 180.0° |
| C24 | C25 | C27 | H16 | 60.0° | 59.9° |
| C24 | C25 | C27 | H17 | 60.0° | 60.0° |
| C27 | C25 | H11 | H10 | 118.2° | 119.9° |
| C27 | C25 | C24 | H9 | 66.5° | 60.0° |
| C27 | C25 | C24 | H8 | 52.3° | 60.0° |
| C25 | C27 | H15 | H16 | 120.0° | 120.0° |
| C25 | C27 | H15 | H17 | 120.0° | 119.9° |
| C25 | C27 | H16 | H17 | 120.0° | 119.9° |
| H13 | C26 | H14 | H12 | 120.0° | 120.1° |
| H11 | C25 | C24 | H9 | 172.9° | 180.0° |
| H11 | C25 | C24 | H8 | 68.3° | 60.0° |
| H11 | C25 | C27 | H15 | 59.4° | 60.0° |
| H11 | C25 | C27 | H16 | 179.4° | NaN° |
| H11 | C25 | C27 | H17 | 60.6° | 60.0° |
| H10 | C25 | C24 | H9 | 54.1° | 60.0° |
| H10 | C25 | C24 | H8 | 172.9° | 180.0° |
| H10 | C25 | C27 | H15 | 59.4° | 60.0° |
| H10 | C25 | C27 | H16 | 60.6° | 60.0° |
| H10 | C25 | C27 | H17 | 179.4° | 180.0° |
| H15 | C27 | H16 | H17 | 120.0° | 120.0° |
