A1J1G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| O | C | doub | 1.21Å | 1.29Å | |
| C | C1 | sing | 1.47Å | 1.48Å | |
| C | O1 | sing | 1.35Å | 1.21Å | |
| C1 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.75Å | |
| S | C6 | sing | 1.81Å | 1.79Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.0° | 118.4° |
| C2 | C3 | C4 | 118.8° | 119.5° |
| C3 | C2 | H5 | 120.5° | 120.9° |
| C2 | C3 | H6 | 120.6° | 120.3° |
| C2 | C1 | C | 120.2° | 120.7° |
| C2 | C1 | C5 | 117.6° | 118.7° |
| C1 | C2 | H5 | 120.5° | 120.7° |
| C3 | C4 | N | 123.9° | 121.2° |
| C4 | C3 | H6 | 120.6° | 120.2° |
| C3 | C4 | H7 | 118.1° | 119.4° |
| O | C | C1 | 115.0° | 120.1° |
| O | C | O1 | 123.4° | 120.0° |
| C1 | C | O1 | 121.6° | 120.0° |
| C | C1 | C5 | 122.2° | 120.6° |
| C | O1 | H13 | 109.5° | 117.0° |
| C1 | C5 | N | 123.6° | 120.4° |
| C1 | C5 | S | 115.6° | 119.8° |
| C4 | N | C5 | 117.1° | 121.8° |
| N | C4 | H7 | 118.1° | 119.4° |
| N | C5 | S | 120.8° | 119.8° |
| C5 | S | C6 | 102.9° | 100.0° |
| S | C6 | C7 | 108.1° | 109.5° |
| S | C6 | H8 | 109.8° | 109.5° |
| S | C6 | H9 | 109.8° | 109.5° |
| C6 | C7 | C8 | 114.3° | 109.5° |
| C7 | C6 | H8 | 109.8° | 109.5° |
| C7 | C6 | H9 | 109.8° | 109.4° |
| C6 | C7 | H10 | 108.3° | 109.5° |
| C6 | C7 | H11 | 108.2° | 109.5° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C7 | C8 | C13 | 120.8° | 120.0° |
| C8 | C7 | H10 | 108.2° | 109.4° |
| C8 | C7 | H11 | 108.2° | 109.4° |
| C9 | C8 | C13 | 118.5° | 120.0° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C8 | C9 | H12 | 119.6° | 120.0° |
| C8 | C13 | C12 | 120.7° | 120.0° |
| C8 | C13 | H4 | 119.6° | 120.1° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H1 | 119.9° | 120.0° |
| C10 | C9 | H12 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C13 | C12 | H3 | 119.9° | 120.0° |
| C12 | C13 | H4 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | H1 | 119.9° | 120.0° |
| C10 | C11 | H2 | 120.2° | 120.0° |
| C12 | C11 | H2 | 120.1° | 120.0° |
| C11 | C12 | H3 | 119.9° | 120.0° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 179.1° | 179.7° |
| C3 | C2 | C1 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N | 0.1° | 0.0° |
| C2 | C3 | C4 | H7 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C | O | 60.5° | 179.7° |
| C2 | C1 | C | C5 | 179.2° | 179.7° |
| C2 | C1 | C | O1 | 120.3° | 0.2° |
| C2 | C1 | C5 | N | 0.1° | 0.0° |
| C2 | C1 | C5 | S | 178.8° | 180.0° |
| C1 | C2 | C3 | H6 | 179.8° | 180.0° |
| C3 | C4 | N | H7 | 180.0° | 180.0° |
| C3 | C4 | N | C5 | 0.1° | 0.0° |
| C4 | C3 | C2 | H5 | 179.7° | 180.0° |
| O | C | C1 | O1 | 179.2° | 180.0° |
| O | C | C1 | C5 | 120.3° | 0.0° |
| O | C | O1 | H13 | 0.0° | 0.1° |
| C | C1 | C5 | N | 179.3° | 179.7° |
| C | C1 | C5 | S | 0.4° | 0.3° |
| C | C1 | C2 | H5 | 0.9° | 0.3° |
| C1 | C | O1 | H13 | 179.1° | 180.0° |
| O1 | C | C1 | C5 | 58.8° | 179.9° |
| C1 | C5 | N | C4 | 0.3° | 0.0° |
| C1 | C5 | N | S | 178.9° | 180.0° |
| C1 | C5 | S | C6 | 145.2° | 180.0° |
| C5 | C1 | C2 | H5 | 179.9° | 180.0° |
| C4 | N | C5 | S | 178.6° | 180.0° |
| N | C4 | C3 | H6 | 179.9° | 180.0° |
| N | C5 | S | C6 | 35.8° | 0.0° |
| C5 | N | C4 | H7 | 179.8° | 179.9° |
| C5 | S | C6 | C7 | 171.2° | 180.0° |
| C5 | S | C6 | H8 | 51.4° | 60.0° |
| C5 | S | C6 | H9 | 69.1° | 60.0° |
| S | C6 | C7 | H8 | 119.8° | 120.0° |
| S | C6 | C7 | H9 | 119.8° | 120.0° |
| S | C6 | C7 | C8 | 165.6° | 180.0° |
| S | C6 | H8 | H9 | 120.6° | 120.0° |
| S | C6 | C7 | H10 | 73.7° | 60.0° |
| S | C6 | C7 | H11 | 44.9° | 60.0° |
| C6 | C7 | C8 | H10 | 120.7° | 120.0° |
| C6 | C7 | C8 | H11 | 120.7° | 120.1° |
| C6 | C7 | C8 | C9 | 71.2° | 90.0° |
| C6 | C7 | C8 | C13 | 109.0° | 90.5° |
| C7 | C6 | H8 | H9 | 120.6° | 120.0° |
| C6 | C7 | H10 | H11 | 117.8° | 120.1° |
| C7 | C8 | C9 | C13 | 179.8° | 179.5° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C7 | C8 | C13 | C12 | 179.7° | 179.8° |
| C7 | C8 | C13 | H4 | 0.3° | 0.3° |
| C8 | C7 | C6 | H8 | 45.8° | 60.0° |
| C8 | C7 | C6 | H9 | 74.6° | 60.0° |
| C8 | C7 | H10 | H11 | 117.8° | 119.9° |
| C7 | C8 | C9 | H12 | 0.4° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | C8 | C13 | C12 | 0.1° | 0.3° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C8 | C9 | C10 | H1 | 179.9° | 179.8° |
| C9 | C8 | C13 | H4 | 179.9° | 179.8° |
| C9 | C8 | C7 | H10 | 168.1° | 30.0° |
| C9 | C8 | C7 | H11 | 49.5° | 150.0° |
| C13 | C8 | C9 | C10 | 0.2° | 0.5° |
| C8 | C13 | C12 | H4 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 0.0° | 0.1° |
| C8 | C13 | C12 | H3 | 180.0° | 179.9° |
| C13 | C8 | C7 | H10 | 11.7° | 149.4° |
| C13 | C8 | C7 | H11 | 130.3° | 29.5° |
| C13 | C8 | C9 | H12 | 179.8° | 179.4° |
| C9 | C10 | C11 | H1 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C9 | C10 | C11 | H2 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | H2 | 179.9° | 180.0° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C10 | C11 | C12 | H3 | 179.9° | 179.9° |
| C11 | C10 | C9 | H12 | 179.9° | 179.4° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| H1 | C10 | C11 | H2 | 0.0° | 0.1° |
| H1 | C10 | C9 | H12 | 0.1° | 0.3° |
| H2 | C11 | C12 | H3 | 0.1° | 0.0° |
| H3 | C12 | C13 | H4 | 0.0° | 0.1° |
| H5 | C2 | C3 | H6 | 0.2° | 0.0° |
| H6 | C3 | C4 | H7 | 0.1° | 0.0° |
| H8 | C6 | C7 | H10 | 166.5° | 60.0° |
| H8 | C6 | C7 | H11 | 74.9° | 180.0° |
| H9 | C6 | C7 | H10 | 46.1° | 180.0° |
| H9 | C6 | C7 | H11 | 164.6° | 60.0° |
