S1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C14 | doub | 1.21Å | 1.30Å | |
| C12 | C14 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.48Å | 1.48Å | |
| C14 | O1 | sing | 1.35Å | 1.22Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.41Å | |
| N | C1 | sing | 1.35Å | 1.36Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.2° | 120.3° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | H9 | 119.9° | 119.9° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.7° | 120.1° |
| C9 | C10 | H9 | 119.9° | 119.8° |
| C10 | C9 | H8 | 119.6° | 119.9° |
| C11 | C12 | C14 | 120.5° | 120.1° |
| C11 | C12 | C13 | 119.4° | 119.8° |
| C12 | C11 | H10 | 119.9° | 119.9° |
| C9 | C8 | C13 | 118.5° | 119.9° |
| C9 | C8 | C5 | 121.1° | 120.1° |
| C8 | C9 | H8 | 119.6° | 119.9° |
| O2 | C14 | C12 | 114.7° | 120.0° |
| O2 | C14 | O1 | 123.5° | 120.0° |
| C14 | C12 | C13 | 120.1° | 120.1° |
| C12 | C14 | O1 | 121.7° | 120.0° |
| C12 | C13 | C8 | 121.0° | 119.7° |
| C12 | C13 | H11 | 119.5° | 120.2° |
| C13 | C8 | C5 | 120.4° | 120.0° |
| C8 | C13 | H11 | 119.5° | 120.1° |
| C8 | C5 | C6 | 121.1° | 120.1° |
| C8 | C5 | C4 | 121.1° | 120.1° |
| C14 | O1 | H12 | 109.5° | 117.0° |
| C6 | C5 | C4 | 117.8° | 119.9° |
| C5 | C6 | C7 | 121.3° | 120.0° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| C5 | C4 | C3 | 121.3° | 120.0° |
| C5 | C4 | H5 | 119.3° | 120.1° |
| C6 | C7 | C2 | 120.3° | 120.1° |
| C7 | C6 | H6 | 119.4° | 120.1° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | H5 | 119.4° | 120.0° |
| C7 | C2 | C3 | 119.1° | 120.1° |
| C7 | C2 | N | 120.0° | 120.0° |
| C2 | C7 | H7 | 119.9° | 119.9° |
| C3 | C2 | N | 120.8° | 119.9° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C2 | N | C1 | 128.2° | 120.0° |
| C2 | N | H3 | 115.9° | 120.0° |
| N | C1 | O | 123.0° | 120.0° |
| N | C1 | C | 115.0° | 120.0° |
| C1 | N | H3 | 115.9° | 120.0° |
| O | C1 | C | 122.0° | 120.0° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H9 | 180.0° | 179.7° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | C14 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C9 | H8 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.2° | 0.0° |
| C10 | C9 | C8 | C5 | 178.8° | 180.0° |
| C9 | C10 | C11 | H10 | 179.7° | 179.9° |
| C11 | C12 | C14 | O2 | 0.4° | 180.0° |
| C11 | C12 | C14 | C13 | 179.2° | 179.9° |
| C11 | C12 | C13 | C8 | 0.3° | 0.1° |
| C11 | C12 | C14 | O1 | 179.6° | 0.1° |
| C12 | C11 | C10 | H9 | 179.7° | 179.7° |
| C11 | C12 | C13 | H11 | 179.8° | 180.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.0° |
| C9 | C8 | C13 | C5 | 179.0° | 180.0° |
| C9 | C8 | C5 | C6 | 53.2° | 0.0° |
| C9 | C8 | C5 | C4 | 129.0° | 179.7° |
| C8 | C9 | C10 | H9 | 179.9° | 179.7° |
| C9 | C8 | C13 | H11 | 179.6° | 180.0° |
| O2 | C14 | C12 | O1 | 180.0° | 180.0° |
| O2 | C14 | C12 | C13 | 178.8° | 0.0° |
| O2 | C14 | O1 | H12 | 0.0° | 0.0° |
| C14 | C12 | C13 | C8 | 179.0° | 180.0° |
| C14 | C12 | C11 | H10 | 0.7° | 0.1° |
| C14 | C12 | C13 | H11 | 1.0° | 0.1° |
| C12 | C14 | O1 | H12 | 180.0° | 179.9° |
| C12 | C13 | C8 | H11 | 180.0° | 179.9° |
| C12 | C13 | C8 | C5 | 178.6° | 180.0° |
| C13 | C12 | C14 | O1 | 1.2° | 180.0° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| C13 | C8 | C5 | C6 | 125.8° | 180.0° |
| C13 | C8 | C5 | C4 | 52.0° | 0.2° |
| C13 | C8 | C9 | H8 | 179.8° | 179.9° |
| C8 | C5 | C6 | C4 | 177.9° | 179.8° |
| C8 | C5 | C6 | C7 | 177.0° | 180.0° |
| C8 | C5 | C4 | C3 | 177.1° | 179.8° |
| C5 | C8 | C13 | H11 | 1.4° | 0.1° |
| C8 | C5 | C4 | H5 | 3.0° | 0.2° |
| C8 | C5 | C6 | H6 | 3.0° | 0.2° |
| C5 | C8 | C9 | H8 | 1.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.8° | 0.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.5° |
| C6 | C5 | C4 | H5 | 179.2° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.2° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C6 | C7 | C2 | H7 | 180.0° | 179.5° |
| C6 | C7 | C2 | C3 | 1.0° | 0.5° |
| C6 | C7 | C2 | N | 176.9° | 179.8° |
| C4 | C3 | C2 | C7 | 1.0° | 0.3° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | N | 176.8° | 180.0° |
| C7 | C2 | C3 | N | 177.8° | 179.7° |
| C7 | C2 | N | C1 | 156.4° | 145.2° |
| C7 | C2 | N | H3 | 23.6° | 35.1° |
| C7 | C2 | C3 | H4 | 179.0° | 179.7° |
| C2 | C7 | C6 | H6 | 180.0° | 179.7° |
| C3 | C2 | N | C1 | 25.8° | 35.1° |
| C3 | C2 | N | H3 | 154.2° | 144.6° |
| C2 | C3 | C4 | H5 | 179.9° | 179.9° |
| C3 | C2 | C7 | H7 | 179.0° | 180.0° |
| C2 | N | C1 | H3 | 180.0° | 179.7° |
| C2 | N | C1 | O | 3.7° | 4.3° |
| C2 | N | C1 | C | 175.9° | 175.6° |
| N | C2 | C3 | H4 | 3.2° | 0.0° |
| N | C2 | C7 | H7 | 3.1° | 0.3° |
| N | C1 | O | C | 179.6° | 179.9° |
| N | C1 | C | H1 | 179.6° | 0.0° |
| N | C1 | C | H2 | 60.4° | 120.0° |
| N | C1 | C | H | 59.6° | 120.0° |
| O | C1 | N | H3 | 176.3° | 175.4° |
| O | C1 | C | H1 | 0.0° | 180.0° |
| O | C1 | C | H2 | 120.0° | 60.1° |
| O | C1 | C | H | 120.0° | 60.0° |
| C | C1 | N | H3 | 4.1° | 4.7° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| H1 | C | H2 | H | 120.0° | 120.0° |
| H9 | C10 | C11 | H10 | 0.3° | 0.4° |
| H9 | C10 | C9 | H8 | 0.2° | 0.2° |
| H4 | C3 | C4 | H5 | 0.1° | 0.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.2° |
