S9C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C9 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C4 | doub | 1.39Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.33Å | Aromatic |
| C3 | C1 | sing | 1.47Å | 1.51Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.33Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.48Å | 1.53Å | |
| C11 | C14 | doub | 1.39Å | 1.45Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.32Å | Aromatic |
| N3 | C16 | doub | 1.32Å | 1.31Å | Aromatic |
| C16 | F1 | sing | 1.35Å | 1.36Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N2 | C9 | 118.9° | 122.1° |
| N2 | C12 | C10 | 123.3° | 121.4° |
| N2 | C12 | H4 | 118.4° | 119.3° |
| N2 | C9 | C3 | 120.3° | 120.3° |
| N2 | C9 | H9 | 119.8° | 119.8° |
| C12 | C10 | C4 | 120.3° | 118.9° |
| C12 | C10 | H3 | 119.8° | 120.5° |
| C10 | C12 | H4 | 118.4° | 119.3° |
| C9 | C3 | C4 | 118.0° | 119.3° |
| C9 | C3 | C1 | 136.6° | 134.4° |
| C3 | C9 | H9 | 119.9° | 119.9° |
| C10 | C4 | C3 | 119.3° | 118.0° |
| C10 | C4 | N1 | 134.1° | 133.4° |
| C4 | C10 | H3 | 119.9° | 120.6° |
| C3 | C4 | N1 | 106.7° | 108.5° |
| C4 | C3 | C1 | 105.4° | 106.4° |
| C4 | N1 | C2 | 115.9° | 110.3° |
| C4 | N1 | H10 | 122.1° | 124.9° |
| C3 | C1 | C2 | 105.4° | 106.4° |
| C3 | C1 | C7 | 135.6° | 133.4° |
| N1 | C2 | C1 | 106.6° | 108.4° |
| N1 | C2 | C5 | 132.3° | 132.2° |
| C2 | N1 | H10 | 122.0° | 124.9° |
| C2 | C1 | C7 | 119.0° | 120.2° |
| C1 | C2 | C5 | 121.2° | 119.4° |
| C1 | C7 | C8 | 119.1° | 120.1° |
| C1 | C7 | H7 | 120.5° | 119.9° |
| C2 | C5 | C6 | 121.1° | 119.8° |
| C2 | C5 | H1 | 119.5° | 120.1° |
| C7 | C8 | C6 | 122.5° | 120.3° |
| C8 | C7 | H7 | 120.5° | 120.0° |
| C7 | C8 | H8 | 118.8° | 119.9° |
| C5 | C6 | C8 | 117.2° | 120.2° |
| C5 | C6 | C11 | 121.5° | 119.9° |
| C6 | C5 | H1 | 119.4° | 120.0° |
| C8 | C6 | C11 | 121.3° | 119.9° |
| C6 | C8 | H8 | 118.8° | 119.8° |
| C6 | C11 | C14 | 122.2° | 120.5° |
| C6 | C11 | C13 | 122.5° | 120.5° |
| C14 | C11 | C13 | 115.2° | 119.0° |
| C11 | C14 | N3 | 120.9° | 120.6° |
| C11 | C14 | H6 | 119.5° | 119.7° |
| C11 | C13 | C15 | 121.5° | 118.3° |
| C11 | C13 | H5 | 119.2° | 120.8° |
| C14 | N3 | C16 | 116.6° | 121.8° |
| N3 | C14 | H6 | 119.5° | 119.7° |
| C13 | C15 | C16 | 119.9° | 119.2° |
| C13 | C15 | H2 | 120.0° | 120.4° |
| C15 | C13 | H5 | 119.2° | 120.8° |
| C15 | C16 | N3 | 125.9° | 121.0° |
| C15 | C16 | F1 | 116.8° | 119.5° |
| C16 | C15 | H2 | 120.0° | 120.4° |
| N3 | C16 | F1 | 117.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C12 | C10 | H4 | 180.0° | 180.0° |
| C12 | N2 | C9 | C3 | 0.3° | 0.0° |
| N2 | C12 | C10 | C4 | 0.1° | 0.0° |
| N2 | C12 | C10 | H3 | 179.9° | 180.0° |
| C12 | N2 | C9 | H9 | 179.7° | 179.9° |
| C9 | N2 | C12 | C10 | 0.1° | 0.0° |
| N2 | C9 | C3 | H9 | 180.0° | 179.9° |
| N2 | C9 | C3 | C4 | 0.4° | 0.0° |
| N2 | C9 | C3 | C1 | 179.9° | 180.0° |
| C9 | N2 | C12 | H4 | 179.9° | 180.0° |
| C12 | C10 | C4 | H3 | 180.0° | 180.0° |
| C12 | C10 | C4 | C3 | 0.0° | 0.0° |
| C12 | C10 | C4 | N1 | 180.0° | 179.7° |
| C9 | C3 | C4 | C10 | 0.2° | 0.0° |
| C9 | C3 | C4 | C1 | 179.8° | 180.0° |
| C9 | C3 | C4 | N1 | 179.8° | 179.8° |
| C9 | C3 | C1 | C2 | 179.7° | 180.0° |
| C9 | C3 | C1 | C7 | 0.2° | 0.2° |
| C10 | C4 | C3 | N1 | 180.0° | 179.8° |
| C10 | C4 | C3 | C1 | 180.0° | 180.0° |
| C10 | C4 | N1 | C2 | 180.0° | 179.9° |
| C4 | C10 | C12 | H4 | 180.0° | 180.0° |
| C10 | C4 | N1 | H10 | 0.0° | 0.2° |
| C3 | C4 | N1 | C2 | 0.0° | 0.3° |
| C4 | C3 | C1 | C2 | 0.0° | 0.1° |
| C4 | C3 | C1 | C7 | 179.9° | 179.8° |
| C3 | C4 | C10 | H3 | 180.0° | 180.0° |
| C4 | C3 | C9 | H9 | 179.6° | 180.0° |
| C3 | C4 | N1 | H10 | 180.0° | 180.0° |
| N1 | C4 | C3 | C1 | 0.0° | 0.2° |
| C4 | N1 | C2 | H10 | 180.0° | 179.7° |
| C4 | N1 | C2 | C1 | 0.1° | 0.3° |
| C4 | N1 | C2 | C5 | 179.9° | 179.6° |
| N1 | C4 | C10 | H3 | 0.0° | 0.3° |
| C3 | C1 | C2 | N1 | 0.1° | 0.1° |
| C3 | C1 | C2 | C7 | 180.0° | 179.9° |
| C3 | C1 | C2 | C5 | 179.9° | 179.8° |
| C3 | C1 | C7 | C8 | 180.0° | 179.7° |
| C3 | C1 | C7 | H7 | 0.0° | 0.2° |
| C1 | C3 | C9 | H9 | 0.1° | 0.0° |
| N1 | C2 | C1 | C5 | 179.9° | 179.9° |
| N1 | C2 | C1 | C7 | 179.9° | 180.0° |
| N1 | C2 | C5 | C6 | 179.6° | 179.9° |
| N1 | C2 | C5 | H1 | 0.4° | 0.1° |
| C2 | C1 | C7 | C8 | 0.0° | 0.1° |
| C1 | C2 | C5 | C6 | 0.3° | 0.0° |
| C1 | C2 | C5 | H1 | 179.7° | 180.0° |
| C2 | C1 | C7 | H7 | 180.0° | 180.0° |
| C1 | C2 | N1 | H10 | 180.0° | 180.0° |
| C7 | C1 | C2 | C5 | 0.2° | 0.1° |
| C1 | C7 | C8 | H7 | 180.0° | 179.9° |
| C1 | C7 | C8 | C6 | 0.5° | 0.0° |
| C1 | C7 | C8 | H8 | 179.5° | 180.0° |
| C2 | C5 | C6 | H1 | 180.0° | 180.0° |
| C2 | C5 | C6 | C8 | 0.8° | 0.0° |
| C2 | C5 | C6 | C11 | 178.6° | 180.0° |
| C5 | C2 | N1 | H10 | 0.1° | 0.1° |
| C7 | C8 | C6 | C5 | 1.0° | 0.0° |
| C7 | C8 | C6 | H8 | 180.0° | 180.0° |
| C7 | C8 | C6 | C11 | 178.7° | 180.0° |
| C5 | C6 | C8 | C11 | 177.7° | 180.0° |
| C5 | C6 | C11 | C14 | 0.5° | 0.0° |
| C5 | C6 | C11 | C13 | 176.8° | 179.2° |
| C5 | C6 | C8 | H8 | 179.0° | 180.0° |
| C8 | C6 | C11 | C14 | 178.1° | 180.0° |
| C8 | C6 | C11 | C13 | 0.9° | 0.8° |
| C8 | C6 | C5 | H1 | 179.2° | 180.0° |
| C6 | C8 | C7 | H7 | 179.5° | 180.0° |
| C6 | C11 | C14 | C13 | 177.4° | 179.3° |
| C6 | C11 | C14 | N3 | 178.8° | 180.0° |
| C6 | C11 | C13 | C15 | 178.7° | 179.7° |
| C11 | C6 | C5 | H1 | 1.4° | 0.0° |
| C6 | C11 | C13 | H5 | 1.3° | 0.3° |
| C6 | C11 | C14 | H6 | 1.2° | 0.0° |
| C11 | C6 | C8 | H8 | 1.3° | 0.0° |
| C11 | C14 | N3 | H6 | 180.0° | 180.0° |
| C14 | C11 | C13 | C15 | 1.3° | 0.5° |
| C11 | C14 | N3 | C16 | 0.8° | 0.5° |
| C14 | C11 | C13 | H5 | 178.7° | 179.5° |
| C13 | C11 | C14 | N3 | 1.4° | 0.7° |
| C11 | C13 | C15 | H5 | 180.0° | 180.0° |
| C11 | C13 | C15 | C16 | 0.7° | 0.0° |
| C11 | C13 | C15 | H2 | 179.3° | 179.8° |
| C13 | C11 | C14 | H6 | 178.7° | 179.2° |
| C14 | N3 | C16 | C15 | 0.1° | 0.0° |
| C14 | N3 | C16 | F1 | 180.0° | 179.9° |
| C13 | C15 | C16 | H2 | 180.0° | 179.8° |
| C13 | C15 | C16 | N3 | 0.1° | 0.3° |
| C13 | C15 | C16 | F1 | 180.0° | 179.8° |
| C15 | C16 | N3 | F1 | 179.9° | 179.9° |
| C16 | C15 | C13 | H5 | 179.3° | 180.0° |
| N3 | C16 | C15 | H2 | 179.9° | 180.0° |
| C16 | N3 | C14 | H6 | 179.2° | 179.5° |
| F1 | C16 | C15 | H2 | 0.0° | 0.0° |
| H2 | C15 | C13 | H5 | 0.7° | 0.2° |
| H3 | C10 | C12 | H4 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
