7R4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | C3 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | N12 | sing | 1.32Å | 1.34Å | |
| C3 | S4 | sing | 1.82Å | 1.79Å | |
| N12 | C13 | sing | 1.33Å | 1.34Å | |
| S4 | C13 | sing | 1.77Å | 1.73Å | |
| C13 | S14 | doub | 1.71Å | 1.65Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N12 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C6 | 122.9° | 120.0° |
| C11 | C10 | C9 | 118.8° | 120.0° |
| C11 | C10 | H3 | 120.6° | 120.0° |
| C10 | C11 | H5 | 118.5° | 120.0° |
| C11 | C6 | C5 | 124.4° | 120.0° |
| C11 | C6 | C7 | 117.3° | 120.0° |
| C6 | C11 | H5 | 118.5° | 120.0° |
| C6 | C5 | C3 | 110.1° | 109.5° |
| C5 | C6 | C7 | 118.3° | 120.0° |
| C6 | C5 | H7 | 109.3° | 109.5° |
| C6 | C5 | H8 | 109.3° | 109.5° |
| C5 | C3 | C2 | 107.5° | 110.7° |
| C5 | C3 | S4 | 112.3° | 110.7° |
| C5 | C3 | H6 | 112.1° | 110.7° |
| C3 | C5 | H7 | 109.3° | 109.4° |
| C3 | C5 | H8 | 109.3° | 109.5° |
| C10 | C9 | C8 | 118.4° | 120.0° |
| C10 | C9 | H1 | 120.8° | 120.0° |
| C9 | C10 | H3 | 120.6° | 119.9° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C6 | C7 | H4 | 120.0° | 120.0° |
| O1 | C2 | C3 | 122.4° | 123.1° |
| O1 | C2 | N12 | 121.3° | 123.1° |
| C9 | C8 | C7 | 122.4° | 120.0° |
| C8 | C9 | H1 | 120.8° | 120.0° |
| C9 | C8 | H2 | 118.8° | 120.0° |
| C7 | C8 | H2 | 118.8° | 120.0° |
| C8 | C7 | H4 | 120.0° | 120.0° |
| C3 | C2 | N12 | 116.3° | 113.8° |
| C2 | C3 | S4 | 103.7° | 103.0° |
| C2 | C3 | H6 | 112.3° | 110.8° |
| C2 | N12 | C13 | 113.0° | 121.2° |
| C2 | N12 | H9 | 123.5° | 119.4° |
| C3 | S4 | C13 | 92.1° | 94.3° |
| S4 | C3 | H6 | 108.7° | 110.7° |
| N12 | C13 | S4 | 114.4° | 107.7° |
| N12 | C13 | S14 | 127.3° | 126.2° |
| C13 | N12 | H9 | 123.5° | 119.4° |
| S4 | C13 | S14 | 118.2° | 126.2° |
| H7 | C5 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C6 | H5 | 180.0° | 179.4° |
| C10 | C11 | C6 | C5 | 179.3° | 180.0° |
| C11 | C10 | C9 | H3 | 180.0° | 179.9° |
| C10 | C11 | C6 | C7 | 0.3° | 0.9° |
| C11 | C10 | C9 | C8 | 0.5° | 0.1° |
| C11 | C10 | C9 | H1 | 179.5° | 179.7° |
| C11 | C6 | C5 | C7 | 179.6° | 179.0° |
| C11 | C6 | C5 | C3 | 72.4° | 90.0° |
| C6 | C11 | C10 | C9 | 0.0° | 0.7° |
| C11 | C6 | C7 | C8 | 0.1° | 0.6° |
| C6 | C11 | C10 | H3 | 180.0° | 179.4° |
| C11 | C6 | C7 | H4 | 179.9° | 179.4° |
| C11 | C6 | C5 | H7 | 167.5° | 150.0° |
| C11 | C6 | C5 | H8 | 47.7° | 30.0° |
| C6 | C5 | C3 | H7 | 120.1° | 120.0° |
| C6 | C5 | C3 | H8 | 120.1° | 120.1° |
| C5 | C6 | C7 | C8 | 179.6° | 179.6° |
| C6 | C5 | C3 | C2 | 175.0° | 175.0° |
| C6 | C5 | C3 | S4 | 61.6° | 71.4° |
| C5 | C6 | C7 | H4 | 0.4° | 0.4° |
| C5 | C6 | C11 | H5 | 0.7° | 0.6° |
| C6 | C5 | C3 | H6 | 61.1° | 51.8° |
| C6 | C5 | H7 | H8 | 119.7° | 120.1° |
| C3 | C5 | C6 | C7 | 107.2° | 91.0° |
| C5 | C3 | C2 | O1 | 67.7° | 61.3° |
| C5 | C3 | C2 | S4 | 119.1° | 118.4° |
| C5 | C3 | C2 | H6 | 123.8° | 123.3° |
| C5 | C3 | C2 | N12 | 112.6° | 118.3° |
| C5 | C3 | S4 | H6 | 124.6° | 123.2° |
| C5 | C3 | S4 | C13 | 109.6° | 118.4° |
| C3 | C5 | H7 | H8 | 119.7° | 120.0° |
| C10 | C9 | C8 | H1 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.8° | 0.2° |
| C10 | C9 | C8 | H2 | 179.2° | 179.8° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H2 | 179.5° | 180.0° |
| C7 | C6 | C11 | H5 | 179.7° | 179.7° |
| C7 | C6 | C5 | H7 | 12.9° | 29.0° |
| C7 | C6 | C5 | H8 | 132.7° | 149.0° |
| O1 | C2 | C3 | N12 | 179.7° | 179.7° |
| O1 | C2 | C3 | S4 | 173.2° | 179.7° |
| O1 | C2 | N12 | C13 | 176.7° | 179.7° |
| O1 | C2 | C3 | H6 | 56.1° | 61.9° |
| O1 | C2 | N12 | H9 | 3.3° | 0.3° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | H3 | 179.5° | 180.0° |
| C9 | C8 | C7 | H4 | 179.5° | 180.0° |
| C7 | C8 | C9 | H1 | 179.2° | 179.9° |
| C2 | C3 | S4 | H6 | 119.7° | 118.4° |
| C3 | C2 | N12 | C13 | 3.0° | 0.0° |
| C2 | C3 | S4 | C13 | 6.2° | 0.0° |
| C2 | C3 | C5 | H7 | 54.9° | 65.0° |
| C2 | C3 | C5 | H8 | 64.9° | 55.0° |
| C3 | C2 | N12 | H9 | 177.0° | 180.0° |
| N12 | C2 | C3 | S4 | 6.5° | 0.0° |
| C2 | N12 | C13 | H9 | 180.0° | 180.0° |
| C2 | N12 | C13 | S4 | 2.4° | 0.0° |
| C2 | N12 | C13 | S14 | 180.0° | 180.0° |
| N12 | C2 | C3 | H6 | 123.7° | 118.4° |
| C3 | S4 | C13 | N12 | 5.4° | 0.0° |
| C3 | S4 | C13 | S14 | 176.7° | 180.0° |
| S4 | C3 | C5 | H7 | 58.5° | 48.6° |
| S4 | C3 | C5 | H8 | 178.3° | 168.5° |
| N12 | C13 | S4 | S14 | 177.8° | 180.0° |
| C13 | S4 | C3 | H6 | 125.8° | 118.4° |
| S4 | C13 | N12 | H9 | 177.6° | 180.0° |
| S14 | C13 | N12 | H9 | 0.0° | 0.0° |
| H1 | C9 | C8 | H2 | 0.8° | 0.0° |
| H1 | C9 | C10 | H3 | 0.5° | 0.2° |
| H2 | C8 | C7 | H4 | 0.5° | 0.0° |
| H3 | C10 | C11 | H5 | 0.0° | 0.0° |
| H6 | C3 | C5 | H7 | 178.8° | 171.7° |
| H6 | C3 | C5 | H8 | 59.0° | 68.3° |
