9JS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| S1 | N2 | sing | 1.57Å | 1.66Å | |
| S1 | N3 | sing | 1.57Å | 1.60Å | |
| N2 | C8 | doub | 1.32Å | 1.34Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C8 | sing | 1.39Å | 1.37Å | |
| C8 | C10 | sing | 1.41Å | 1.42Å | |
| N3 | C9 | doub | 1.32Å | 1.33Å | |
| C9 | C10 | sing | 1.41Å | 1.41Å | |
| C9 | N4 | sing | 1.39Å | 1.34Å | |
| C10 | O2 | doub | 1.22Å | 1.25Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| N5 | C17 | sing | 1.35Å | 1.33Å | |
| N4 | C11 | sing | 1.39Å | 1.43Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.50Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | O3 | doub | 1.22Å | 1.24Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C1 | 121.2° | 120.0° |
| C7 | C6 | C5 | 120.5° | 120.0° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C1 | C6 | C5 | 118.2° | 120.1° |
| C6 | C1 | C2 | 121.0° | 120.2° |
| C6 | C1 | H1 | 119.5° | 119.9° |
| C6 | C5 | O1 | 120.3° | 120.0° |
| C6 | C5 | C4 | 121.1° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.7° | 119.9° |
| C2 | C3 | N1 | 123.3° | 120.1° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| O1 | C5 | C4 | 118.6° | 120.0° |
| C5 | O1 | H4 | 109.5° | 114.0° |
| C5 | C4 | C3 | 119.8° | 119.9° |
| C5 | C4 | H3 | 120.1° | 120.1° |
| N2 | S1 | N3 | 107.8° | 116.6° |
| S1 | N2 | C8 | 121.0° | 117.6° |
| S1 | N3 | C9 | 121.6° | 117.6° |
| N2 | C8 | N1 | 116.7° | 119.0° |
| N2 | C8 | C10 | 123.4° | 121.9° |
| C4 | C3 | N1 | 117.0° | 120.0° |
| C3 | C4 | H3 | 120.1° | 120.0° |
| C3 | N1 | C8 | 130.7° | 120.0° |
| C3 | N1 | H8 | 114.7° | 120.0° |
| N1 | C8 | C10 | 119.8° | 119.0° |
| C8 | N1 | H8 | 114.7° | 120.0° |
| C8 | C10 | C9 | 120.2° | 124.2° |
| C8 | C10 | O2 | 120.3° | 117.9° |
| N3 | C9 | C10 | 123.2° | 122.0° |
| N3 | C9 | N4 | 115.0° | 119.1° |
| C10 | C9 | N4 | 120.7° | 119.0° |
| C9 | C10 | O2 | 119.3° | 117.9° |
| C9 | N4 | C11 | 129.0° | 120.0° |
| C9 | N4 | H9 | 115.5° | 120.0° |
| C13 | C12 | C11 | 120.3° | 120.1° |
| C12 | C13 | C14 | 120.7° | 119.9° |
| C13 | C12 | H10 | 119.9° | 120.0° |
| C12 | C13 | H11 | 119.6° | 120.0° |
| C12 | C11 | N4 | 121.9° | 119.9° |
| C12 | C11 | C16 | 118.8° | 120.2° |
| C11 | C12 | H10 | 119.9° | 120.0° |
| C13 | C14 | C17 | 121.6° | 120.0° |
| C13 | C14 | C15 | 118.9° | 119.9° |
| C14 | C13 | H11 | 119.6° | 120.1° |
| N5 | C17 | C14 | 118.8° | 120.0° |
| N5 | C17 | O3 | 121.9° | 120.0° |
| C17 | N5 | H14 | 120.0° | 120.0° |
| C17 | N5 | H15 | 120.0° | 120.0° |
| N4 | C11 | C16 | 119.1° | 119.9° |
| C11 | N4 | H9 | 115.5° | 120.0° |
| C11 | C16 | C15 | 120.2° | 120.0° |
| C11 | C16 | H13 | 119.9° | 120.0° |
| C17 | C14 | C15 | 119.5° | 120.0° |
| C14 | C17 | O3 | 119.3° | 120.0° |
| C14 | C15 | C16 | 121.1° | 119.9° |
| C14 | C15 | H12 | 119.5° | 120.1° |
| C16 | C15 | H12 | 119.4° | 120.0° |
| C15 | C16 | H13 | 119.9° | 119.9° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H14 | N5 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C1 | C5 | 177.7° | 180.0° |
| C7 | C6 | C1 | C2 | 178.6° | 179.8° |
| C7 | C6 | C5 | O1 | 0.4° | 0.0° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H7 | 120.0° | 120.1° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| C7 | C6 | C1 | H1 | 1.4° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C1 | C6 | C5 | O1 | 178.2° | 180.0° |
| C1 | C6 | C5 | C4 | 1.9° | 0.0° |
| C1 | C6 | C7 | H5 | 88.8° | 90.0° |
| C1 | C6 | C7 | H6 | 151.2° | 150.0° |
| C1 | C6 | C7 | H7 | 31.2° | 30.1° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.2° |
| C6 | C5 | O1 | C4 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 1.8° | 0.2° |
| C6 | C5 | C4 | H3 | 178.2° | 180.0° |
| C5 | C6 | C7 | H5 | 88.9° | 90.0° |
| C5 | C6 | C7 | H6 | 31.2° | 30.0° |
| C5 | C6 | C7 | H7 | 151.1° | 149.9° |
| C5 | C6 | C1 | H1 | 179.1° | 180.0° |
| C6 | C5 | O1 | H4 | 180.0° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | N1 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.2° |
| C2 | C3 | C4 | N1 | 179.4° | 180.0° |
| C2 | C3 | N1 | C8 | 17.3° | 145.6° |
| C2 | C3 | C4 | H3 | 179.4° | 180.0° |
| C2 | C3 | N1 | H8 | 162.8° | 34.3° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| O1 | C5 | C4 | C3 | 178.3° | 179.8° |
| O1 | C5 | C4 | H3 | 1.7° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | N1 | 178.8° | 179.8° |
| C4 | C5 | O1 | H4 | 0.2° | 90.0° |
| S1 | N2 | C8 | N1 | 180.0° | 179.8° |
| S1 | N2 | C8 | C10 | 0.9° | 0.0° |
| N2 | S1 | N3 | C9 | 15.6° | 0.3° |
| N3 | S1 | N2 | C8 | 4.9° | 0.1° |
| S1 | N3 | C9 | C10 | 21.1° | 0.6° |
| S1 | N3 | C9 | N4 | 170.6° | 180.0° |
| N2 | C8 | N1 | C3 | 15.3° | 5.2° |
| N2 | C8 | N1 | C10 | 179.1° | 179.7° |
| N2 | C8 | C10 | C9 | 2.2° | 0.3° |
| N2 | C8 | C10 | O2 | 173.2° | 179.7° |
| N2 | C8 | N1 | H8 | 164.7° | 174.7° |
| C4 | C3 | N1 | C8 | 163.3° | 34.4° |
| C4 | C3 | N1 | H8 | 16.6° | 145.7° |
| C4 | C3 | C2 | H2 | 179.6° | 179.8° |
| C3 | N1 | C8 | H8 | 180.0° | 179.9° |
| C3 | N1 | C8 | C10 | 165.7° | 175.0° |
| N1 | C3 | C4 | H3 | 1.2° | 0.0° |
| N1 | C3 | C2 | H2 | 0.2° | 0.3° |
| N1 | C8 | C10 | C9 | 176.9° | 180.0° |
| N1 | C8 | C10 | O2 | 7.8° | 0.0° |
| C8 | C10 | C9 | N3 | 13.8° | 0.6° |
| C8 | C10 | C9 | O2 | 175.4° | 180.0° |
| C8 | C10 | C9 | N4 | 178.5° | 180.0° |
| C10 | C8 | N1 | H8 | 14.4° | 5.1° |
| N3 | C9 | C10 | N4 | 167.7° | 179.4° |
| N3 | C9 | C10 | O2 | 161.6° | 179.4° |
| N3 | C9 | N4 | C11 | 14.5° | 5.6° |
| N3 | C9 | N4 | H9 | 165.5° | 174.5° |
| C10 | C9 | N4 | C11 | 176.8° | 175.0° |
| C10 | C9 | N4 | H9 | 3.1° | 4.9° |
| N4 | C9 | C10 | O2 | 6.1° | 0.0° |
| C9 | N4 | C11 | C12 | 38.1° | 145.9° |
| C9 | N4 | C11 | H9 | 180.0° | 179.9° |
| C9 | N4 | C11 | C16 | 146.3° | 33.8° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | N4 | 177.5° | 180.0° |
| C13 | C12 | C11 | C16 | 1.9° | 0.2° |
| C12 | C13 | C14 | C17 | 178.7° | 180.0° |
| C12 | C13 | C14 | C15 | 1.0° | 0.3° |
| C11 | C12 | C13 | C14 | 1.2° | 0.0° |
| C12 | C11 | N4 | C16 | 175.6° | 179.7° |
| C12 | C11 | C16 | C15 | 0.3° | 0.2° |
| C11 | C12 | C13 | H11 | 178.8° | 180.0° |
| C12 | C11 | N4 | H9 | 141.9° | 34.1° |
| C12 | C11 | C16 | H13 | 179.7° | 180.0° |
| C13 | C14 | C17 | N5 | 5.8° | 0.3° |
| C13 | C14 | C17 | C15 | 177.6° | 179.7° |
| C13 | C14 | C17 | O3 | 175.8° | 179.7° |
| C13 | C14 | C15 | C16 | 2.6° | 0.3° |
| C14 | C13 | C12 | H10 | 178.8° | 180.0° |
| C13 | C14 | C15 | H12 | 177.4° | 179.7° |
| N5 | C17 | C14 | O3 | 178.4° | 180.0° |
| N5 | C17 | C14 | C15 | 171.9° | 180.0° |
| C17 | N5 | H14 | H15 | 180.0° | 180.0° |
| N4 | C11 | C16 | C15 | 176.0° | 180.0° |
| N4 | C11 | C12 | H10 | 2.6° | 0.0° |
| N4 | C11 | C16 | H13 | 4.0° | 0.2° |
| C11 | C16 | C15 | C14 | 2.0° | 0.1° |
| C11 | C16 | C15 | H13 | 180.0° | 179.8° |
| C16 | C11 | C12 | H10 | 178.2° | 179.7° |
| C16 | C11 | N4 | H9 | 33.7° | 146.1° |
| C11 | C16 | C15 | H12 | 178.1° | 180.0° |
| C17 | C14 | C15 | C16 | 179.7° | 180.0° |
| C17 | C14 | C13 | H11 | 1.3° | 0.1° |
| C17 | C14 | C15 | H12 | 0.3° | 0.0° |
| C14 | C17 | N5 | H14 | 178.4° | 0.0° |
| C14 | C17 | N5 | H15 | 1.6° | 180.0° |
| C15 | C14 | C17 | O3 | 6.5° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | H11 | 179.0° | 179.7° |
| C14 | C15 | C16 | H13 | 178.0° | 179.8° |
| O3 | C17 | N5 | H14 | 0.0° | 180.0° |
| O3 | C17 | N5 | H15 | 180.0° | 0.0° |
| H5 | C7 | H6 | H7 | 120.0° | 119.9° |
| H10 | C12 | C13 | H11 | 1.2° | 0.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.2° |
| H12 | C15 | C16 | H13 | 1.9° | 0.2° |
