9K8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | C10 | sing | 1.44Å | 1.44Å | |
| O4 | C13 | sing | 1.44Å | 1.41Å | |
| O5 | C12 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.69Å | |
| C8 | O2 | doub | 1.21Å | 1.20Å | |
| C8 | C5 | sing | 1.48Å | 1.48Å | |
| C8 | O3 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | O3 | sing | 1.45Å | 1.45Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C11 | C12 | sing | 1.55Å | 1.54Å | |
| C11 | O6 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| C13 | N | sing | 1.47Å | 1.46Å | |
| C14 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C14 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | N1 | sing | 1.35Å | 1.39Å | Aromatic |
| C16 | N | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.41Å | |
| S | O | doub | 1.42Å | 1.41Å | |
| S | F | sing | 1.61Å | 1.34Å | |
| N2 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C18 | doub | 1.33Å | 1.35Å | Aromatic |
| C18 | N4 | sing | 1.38Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O5 | H4 | sing | 0.97Å | 0.95Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| O6 | H18 | sing | 0.97Å | 0.95Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 115.6° | 109.4° |
| C1 | C2 | C3 | 117.9° | 119.9° |
| C1 | C2 | C7 | 125.6° | 119.8° |
| C2 | C1 | H1 | 107.9° | 109.4° |
| C2 | C1 | H2 | 107.9° | 109.5° |
| C | C1 | H1 | 107.9° | 109.5° |
| C | C1 | H2 | 107.9° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C3 | C2 | C7 | 116.5° | 120.3° |
| C2 | C3 | C4 | 121.9° | 120.2° |
| C2 | C3 | H3 | 119.1° | 119.9° |
| C2 | C7 | C6 | 121.7° | 120.2° |
| C2 | C7 | S | 125.9° | 119.9° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C4 | C3 | H3 | 119.0° | 119.9° |
| C3 | C4 | H12 | 119.7° | 120.1° |
| C10 | O4 | C13 | 107.8° | 105.3° |
| O4 | C10 | C9 | 110.4° | 110.4° |
| O4 | C10 | C11 | 107.3° | 104.8° |
| O4 | C10 | H7 | 108.2° | 110.4° |
| O4 | C13 | C12 | 105.1° | 104.8° |
| O4 | C13 | N | 108.5° | 110.3° |
| O4 | C13 | H10 | 110.3° | 110.4° |
| O5 | C12 | C11 | 113.3° | 110.5° |
| O5 | C12 | C13 | 111.9° | 110.5° |
| C12 | O5 | H4 | 109.5° | 114.0° |
| O5 | C12 | H9 | 111.0° | 110.5° |
| C6 | C7 | S | 112.4° | 119.9° |
| C7 | C6 | C5 | 120.5° | 119.8° |
| C7 | C6 | H13 | 119.8° | 120.1° |
| C7 | S | O1 | 110.6° | 106.4° |
| C7 | S | O | 110.6° | 106.4° |
| C7 | S | F | 106.5° | 107.3° |
| O2 | C8 | C5 | 123.8° | 120.0° |
| O2 | C8 | O3 | 123.7° | 120.0° |
| C5 | C8 | O3 | 112.5° | 120.0° |
| C8 | C5 | C4 | 123.0° | 120.1° |
| C8 | C5 | C6 | 118.2° | 120.2° |
| C8 | O3 | C9 | 116.3° | 117.0° |
| C10 | C9 | O3 | 110.5° | 109.4° |
| C9 | C10 | C11 | 116.2° | 110.3° |
| C10 | C9 | H5 | 109.2° | 109.5° |
| C10 | C9 | H6 | 109.2° | 109.5° |
| C9 | C10 | H7 | 107.4° | 110.3° |
| O3 | C9 | H5 | 109.2° | 109.4° |
| O3 | C9 | H6 | 109.2° | 109.4° |
| C10 | C11 | C12 | 103.6° | 104.1° |
| C10 | C11 | O6 | 111.0° | 110.5° |
| C11 | C10 | H7 | 107.1° | 110.4° |
| C10 | C11 | H8 | 108.8° | 110.5° |
| C12 | C11 | O6 | 114.0° | 110.5° |
| C11 | C12 | C13 | 101.5° | 104.0° |
| C12 | C11 | H8 | 108.8° | 110.5° |
| C11 | C12 | H9 | 109.4° | 110.5° |
| O6 | C11 | H8 | 110.4° | 110.6° |
| C11 | O6 | H18 | 109.5° | 114.1° |
| C12 | C13 | N | 114.5° | 110.3° |
| C13 | C12 | H9 | 109.4° | 110.7° |
| C12 | C13 | H10 | 108.7° | 110.4° |
| C13 | N | C14 | 127.5° | 126.3° |
| C13 | N | C16 | 127.1° | 126.3° |
| N | C13 | H10 | 109.6° | 110.5° |
| N | C14 | N1 | 114.5° | 110.0° |
| C14 | N | C16 | 105.4° | 107.4° |
| N | C14 | H11 | 122.8° | 125.0° |
| C14 | N1 | C15 | 104.0° | 109.4° |
| N1 | C14 | H11 | 122.7° | 125.0° |
| C16 | C15 | C18 | 116.6° | 118.2° |
| C16 | C15 | N1 | 110.5° | 107.1° |
| C15 | C16 | N | 105.7° | 106.0° |
| C15 | C16 | N2 | 126.9° | 119.1° |
| C18 | C15 | N1 | 132.9° | 134.7° |
| C15 | C18 | N3 | 118.0° | 118.5° |
| C15 | C18 | N4 | 123.4° | 120.7° |
| N | C16 | N2 | 127.4° | 134.9° |
| C16 | N2 | C17 | 111.0° | 120.6° |
| C4 | C5 | C6 | 118.7° | 119.7° |
| C5 | C4 | H12 | 119.8° | 120.1° |
| C5 | C6 | H13 | 119.7° | 120.0° |
| O1 | S | O | 120.5° | 123.1° |
| O1 | S | F | 62.6° | 106.4° |
| O | S | F | 136.9° | 106.4° |
| N2 | C17 | N3 | 128.8° | 122.4° |
| N2 | C17 | H19 | 115.6° | 118.8° |
| C17 | N3 | C18 | 118.7° | 121.2° |
| N3 | C17 | H19 | 115.6° | 118.8° |
| N3 | C18 | N4 | 118.5° | 120.8° |
| C18 | N4 | H20 | 109.5° | 120.0° |
| C18 | N4 | H21 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H20 | N4 | H21 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H1 | 120.9° | 119.9° |
| C2 | C1 | C | H2 | 120.9° | 120.0° |
| C1 | C2 | C3 | C7 | 178.5° | 179.7° |
| C1 | C2 | C3 | C4 | 178.9° | 180.0° |
| C1 | C2 | C7 | C6 | 179.1° | 180.0° |
| C1 | C2 | C7 | S | 0.6° | 0.0° |
| C2 | C1 | H1 | H2 | 117.2° | 120.0° |
| C1 | C2 | C3 | H3 | 1.2° | 0.0° |
| C2 | C1 | C | H15 | 180.0° | 60.0° |
| C2 | C1 | C | H16 | 60.0° | 180.0° |
| C2 | C1 | C | H17 | 60.0° | 60.0° |
| C | C1 | C2 | C3 | 80.1° | 95.0° |
| C | C1 | C2 | C7 | 101.5° | 84.7° |
| C | C1 | H1 | H2 | 117.2° | 120.1° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.3° |
| C3 | C2 | C7 | S | 179.0° | 179.7° |
| C2 | C3 | C4 | C5 | 4.6° | 0.0° |
| C3 | C2 | C1 | H1 | 40.8° | 25.0° |
| C3 | C2 | C1 | H2 | 159.0° | 145.0° |
| C2 | C3 | C4 | H12 | 175.4° | 179.9° |
| C7 | C2 | C3 | C4 | 2.6° | 0.3° |
| C2 | C7 | C6 | S | 179.8° | 180.0° |
| C2 | C7 | C6 | C5 | 0.7° | 0.0° |
| C2 | C7 | S | O1 | 48.7° | 90.1° |
| C2 | C7 | S | O | 175.2° | 137.1° |
| C2 | C7 | S | F | 17.6° | 23.5° |
| C7 | C2 | C1 | H1 | 137.6° | 155.3° |
| C7 | C2 | C1 | H2 | 19.4° | 35.3° |
| C7 | C2 | C3 | H3 | 177.4° | 179.8° |
| C2 | C7 | C6 | H13 | 179.3° | 180.0° |
| C3 | C4 | C5 | C8 | 178.7° | 180.0° |
| C3 | C4 | C5 | H12 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 4.4° | 0.3° |
| O4 | C10 | C9 | C11 | 122.4° | 115.3° |
| O4 | C10 | C9 | H7 | 117.7° | 122.4° |
| O4 | C10 | C9 | O3 | 63.2° | 66.5° |
| O4 | C10 | C11 | H7 | 115.9° | 118.9° |
| O4 | C10 | C11 | C12 | 6.7° | 24.0° |
| O4 | C10 | C11 | O6 | 116.1° | 142.6° |
| C10 | O4 | C13 | C12 | 35.6° | 40.6° |
| C10 | O4 | C13 | N | 158.4° | 159.4° |
| O4 | C10 | C9 | H5 | 56.9° | 173.5° |
| O4 | C10 | C9 | H6 | 176.6° | 53.5° |
| O4 | C10 | C11 | H8 | 122.3° | 94.6° |
| C10 | O4 | C13 | H10 | 81.4° | 78.3° |
| O4 | C13 | C12 | O5 | 159.4° | 142.6° |
| C13 | O4 | C10 | C9 | 145.5° | 159.3° |
| C13 | O4 | C10 | C11 | 17.9° | 40.6° |
| O4 | C13 | C12 | C11 | 38.3° | 24.0° |
| O4 | C13 | C12 | N | 118.9° | 118.8° |
| O4 | C13 | C12 | H10 | 118.1° | 118.9° |
| O4 | C13 | N | H10 | 120.5° | 122.3° |
| O4 | C13 | N | C14 | 56.3° | 23.6° |
| O4 | C13 | N | C16 | 124.6° | 156.5° |
| C13 | O4 | C10 | H7 | 97.3° | 78.4° |
| O4 | C13 | C12 | H9 | 77.2° | 94.7° |
| O5 | C12 | C11 | C10 | 146.4° | 118.6° |
| O5 | C12 | C11 | C13 | 120.1° | 118.6° |
| O5 | C12 | C11 | H9 | 124.3° | 122.6° |
| O5 | C12 | C11 | O6 | 25.7° | 0.0° |
| O5 | C12 | C13 | H9 | 123.4° | 122.7° |
| O5 | C12 | C13 | N | 81.7° | 98.6° |
| O5 | C12 | C11 | H8 | 98.0° | 122.7° |
| O5 | C12 | C13 | H10 | 41.3° | 23.8° |
| C7 | C6 | C5 | C8 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 2.5° | 0.3° |
| C7 | C6 | C5 | H13 | 180.0° | 180.0° |
| C6 | C7 | S | O1 | 131.6° | 90.0° |
| C6 | C7 | S | O | 4.5° | 42.9° |
| C6 | C7 | S | F | 162.1° | 156.4° |
| S | C7 | C6 | C5 | 179.0° | 180.0° |
| C7 | S | O1 | O | 131.1° | 122.9° |
| C7 | S | O1 | F | 98.5° | 114.2° |
| C7 | S | O | F | 147.7° | 114.2° |
| S | C7 | C6 | H13 | 1.0° | 0.0° |
| O2 | C8 | C5 | O3 | 179.7° | 179.9° |
| O2 | C8 | O3 | C9 | 0.7° | 0.1° |
| O2 | C8 | C5 | C4 | 171.7° | 180.0° |
| O2 | C8 | C5 | C6 | 5.2° | 0.3° |
| C5 | C8 | O3 | C9 | 179.7° | 180.0° |
| C8 | C5 | C4 | C6 | 176.9° | 179.7° |
| C8 | C5 | C4 | H12 | 1.3° | 0.1° |
| C8 | C5 | C6 | H13 | 0.4° | 0.0° |
| C8 | O3 | C9 | C10 | 150.1° | 180.0° |
| O3 | C8 | C5 | C4 | 8.6° | 0.1° |
| O3 | C8 | C5 | C6 | 174.5° | 179.8° |
| C8 | O3 | C9 | H5 | 30.0° | 60.0° |
| C8 | O3 | C9 | H6 | 89.7° | 59.9° |
| C10 | C9 | O3 | H5 | 120.2° | 120.0° |
| C10 | C9 | O3 | H6 | 120.1° | 120.0° |
| C9 | C10 | C11 | H7 | 120.0° | 122.2° |
| C9 | C10 | C11 | C12 | 117.4° | 142.8° |
| C9 | C10 | C11 | O6 | 119.9° | 98.5° |
| C10 | C9 | H5 | H6 | 119.6° | 120.1° |
| C9 | C10 | C11 | H8 | 1.7° | 24.2° |
| O3 | C9 | C10 | C11 | 59.2° | 178.2° |
| O3 | C9 | H5 | H6 | 119.5° | 119.9° |
| O3 | C9 | C10 | H7 | 179.0° | 55.9° |
| C10 | C11 | C12 | O6 | 120.7° | 118.6° |
| C10 | C11 | C12 | H8 | 115.6° | 118.7° |
| C10 | C11 | O6 | H8 | 120.7° | 122.7° |
| C10 | C11 | C12 | C13 | 26.3° | 0.0° |
| C11 | C10 | C9 | H5 | 179.4° | 58.2° |
| C11 | C10 | C9 | H6 | 60.9° | 61.9° |
| C10 | C11 | C12 | H9 | 89.3° | 118.8° |
| C10 | C11 | O6 | H18 | 180.0° | 180.0° |
| C12 | C11 | O6 | H8 | 122.8° | 122.6° |
| C11 | C12 | C13 | H9 | 115.5° | 118.7° |
| C11 | C12 | C13 | N | 157.2° | 142.8° |
| C11 | C12 | O5 | H4 | 180.0° | 61.4° |
| C12 | C11 | C10 | H7 | 122.6° | 94.9° |
| C11 | C12 | C13 | H10 | 79.8° | 94.8° |
| C12 | C11 | O6 | H18 | 63.5° | 65.3° |
| O6 | C11 | C12 | C13 | 94.4° | 118.6° |
| O6 | C11 | C10 | H7 | 0.1° | 23.7° |
| O6 | C11 | C12 | H9 | 150.0° | 122.6° |
| C12 | C13 | N | H10 | 122.5° | 122.3° |
| C12 | C13 | N | C14 | 60.7° | 91.8° |
| C12 | C13 | N | C16 | 118.4° | 88.2° |
| C13 | C12 | O5 | H4 | 66.0° | 176.0° |
| C13 | C12 | C11 | H8 | 141.9° | 118.7° |
| C13 | N | C14 | C16 | 179.2° | 179.9° |
| C13 | N | C14 | N1 | 177.8° | 180.0° |
| C13 | N | C16 | C15 | 178.8° | 180.0° |
| C13 | N | C16 | N2 | 0.9° | 0.1° |
| N | C13 | C12 | H9 | 41.7° | 24.1° |
| C13 | N | C14 | H11 | 2.2° | 0.3° |
| N | C14 | N1 | H11 | 180.0° | 179.7° |
| C14 | N | C16 | C15 | 0.4° | 0.1° |
| N | C14 | N1 | C15 | 1.7° | 0.1° |
| C14 | N | C16 | N2 | 179.9° | 180.0° |
| C14 | N | C13 | H10 | 176.9° | 145.9° |
| C14 | N1 | C15 | C16 | 1.4° | 0.0° |
| C14 | N1 | C15 | C18 | 179.8° | 180.0° |
| N1 | C14 | N | C16 | 1.4° | 0.1° |
| C16 | C15 | C18 | N1 | 178.8° | 180.0° |
| C15 | C16 | N | N2 | 179.7° | 179.9° |
| C15 | C16 | N2 | C17 | 0.7° | 0.0° |
| C16 | C15 | C18 | N3 | 0.9° | 0.0° |
| C16 | C15 | C18 | N4 | 177.3° | 180.0° |
| C18 | C15 | C16 | N | 179.7° | 180.0° |
| C18 | C15 | C16 | N2 | 0.0° | 0.1° |
| C15 | C18 | N3 | C17 | 1.2° | 0.0° |
| C15 | C18 | N3 | N4 | 176.5° | 179.9° |
| C15 | C18 | N4 | H20 | 176.3° | 0.0° |
| C15 | C18 | N4 | H21 | 63.7° | 180.0° |
| N1 | C15 | C16 | N | 0.6° | 0.0° |
| N1 | C15 | C16 | N2 | 179.1° | 180.0° |
| N1 | C15 | C18 | N3 | 177.9° | 180.0° |
| N1 | C15 | C18 | N4 | 1.5° | 0.0° |
| C15 | N1 | C14 | H11 | 178.3° | 179.7° |
| N | C16 | N2 | C17 | 178.9° | 179.9° |
| C16 | N | C13 | H10 | 4.1° | 34.2° |
| C16 | N | C14 | H11 | 178.6° | 179.7° |
| C16 | N2 | C17 | N3 | 0.4° | 0.0° |
| C16 | N2 | C17 | H19 | 179.6° | 180.0° |
| C5 | C4 | C3 | H3 | 175.4° | 179.9° |
| C4 | C5 | C6 | H13 | 177.5° | 179.7° |
| C6 | C5 | C4 | H12 | 175.6° | 179.8° |
| O1 | S | O | F | 81.2° | 122.9° |
| N2 | C17 | N3 | H19 | 180.0° | 180.0° |
| N2 | C17 | N3 | C18 | 0.5° | 0.0° |
| C17 | N3 | C18 | N4 | 177.7° | 179.9° |
| C18 | N3 | C17 | H19 | 179.5° | 180.0° |
| N3 | C18 | N4 | H20 | 0.0° | 180.0° |
| N3 | C18 | N4 | H21 | 120.0° | 0.0° |
| C18 | N4 | H20 | H21 | 120.0° | 180.0° |
| H1 | C1 | C | H15 | 59.1° | 59.9° |
| H1 | C1 | C | H16 | 179.1° | 60.0° |
| H1 | C1 | C | H17 | 60.9° | 179.9° |
| H2 | C1 | C | H15 | 59.1° | 180.0° |
| H2 | C1 | C | H16 | 60.9° | 60.0° |
| H2 | C1 | C | H17 | 179.1° | 60.0° |
| H3 | C3 | C4 | H12 | 4.6° | 0.0° |
| H4 | O5 | C12 | H9 | 56.6° | 61.2° |
| H5 | C9 | C10 | H7 | 60.8° | 64.1° |
| H6 | C9 | C10 | H7 | 58.9° | 175.8° |
| H7 | C10 | C11 | H8 | 121.7° | 146.4° |
| H8 | C11 | C12 | H9 | 26.3° | 0.1° |
| H8 | C11 | O6 | H18 | 59.3° | 57.3° |
| H9 | C12 | C13 | H10 | 164.7° | 146.5° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
