QHE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C4 | sing | 1.77Å | 1.76Å | Aromatic |
| S | C3 | sing | 1.77Å | 1.71Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.30Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| N2 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | N | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | S | C3 | 89.3° | 94.6° |
| S | C4 | C5 | 113.8° | 105.6° |
| S | C4 | H1 | 123.1° | 127.2° |
| S | C3 | N2 | 111.4° | 106.1° |
| S | C3 | N1 | 138.4° | 145.6° |
| C4 | C5 | C6 | 126.0° | 121.0° |
| C4 | C5 | N2 | 111.0° | 118.1° |
| C5 | C4 | H1 | 123.1° | 127.2° |
| C8 | C7 | C6 | 120.5° | 119.9° |
| C7 | C8 | C9 | 120.2° | 120.1° |
| C8 | C7 | H2 | 119.8° | 120.0° |
| C7 | C8 | H3 | 119.9° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.1° |
| C7 | C6 | C11 | 118.4° | 119.7° |
| C6 | C7 | H2 | 119.8° | 120.1° |
| C8 | C9 | C10 | 119.9° | 120.3° |
| C9 | C8 | H3 | 119.9° | 119.9° |
| C8 | C9 | H11 | 120.1° | 119.8° |
| C6 | C5 | N2 | 122.9° | 120.9° |
| C5 | C6 | C11 | 121.4° | 120.1° |
| C5 | N2 | C3 | 114.5° | 115.6° |
| C5 | N2 | C2 | 141.0° | 140.0° |
| N2 | C3 | N1 | 110.2° | 108.3° |
| C3 | N2 | C2 | 104.3° | 104.4° |
| C3 | N1 | N | 107.7° | 109.5° |
| C6 | C11 | C10 | 120.5° | 119.9° |
| C6 | C11 | H10 | 119.8° | 120.0° |
| N2 | C2 | N | 109.7° | 107.7° |
| N2 | C2 | C1 | 124.9° | 126.1° |
| N1 | N | C2 | 108.1° | 110.1° |
| C9 | C10 | C11 | 120.5° | 120.1° |
| C9 | C10 | H4 | 119.7° | 119.9° |
| C10 | C9 | H11 | 120.1° | 119.9° |
| N | C2 | C1 | 125.3° | 126.2° |
| C2 | C1 | C | 113.1° | 109.4° |
| C2 | C1 | H8 | 108.6° | 109.5° |
| C2 | C1 | H9 | 108.5° | 109.5° |
| C11 | C10 | H4 | 119.7° | 119.9° |
| C10 | C11 | H10 | 119.8° | 120.1° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.4° | 109.5° |
| C1 | C | H7 | 109.5° | 109.4° |
| C | C1 | H8 | 108.5° | 109.5° |
| C | C1 | H9 | 108.6° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C4 | C5 | H1 | 180.0° | 180.0° |
| S | C4 | C5 | C6 | 177.1° | 180.0° |
| S | C4 | C5 | N2 | 0.3° | 0.0° |
| C4 | S | C3 | N2 | 0.1° | 0.0° |
| C4 | S | C3 | N1 | 175.6° | 180.0° |
| C3 | S | C4 | C5 | 0.2° | 0.0° |
| S | C3 | N2 | C5 | 0.0° | 0.0° |
| S | C3 | N2 | N1 | 176.8° | 180.0° |
| S | C3 | N2 | C2 | 176.3° | 180.0° |
| S | C3 | N1 | N | 175.2° | 180.0° |
| C3 | S | C4 | H1 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 56.0° | 67.4° |
| C4 | C5 | C6 | N2 | 176.5° | 180.0° |
| C4 | C5 | N2 | C3 | 0.2° | 0.1° |
| C4 | C5 | C6 | C11 | 121.2° | 112.2° |
| C4 | C5 | N2 | C2 | 174.5° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 176.9° | 180.0° |
| C8 | C7 | C6 | C11 | 0.3° | 0.4° |
| C7 | C8 | C9 | C10 | 0.4° | 0.3° |
| C7 | C8 | C9 | H11 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.1° |
| C7 | C6 | C5 | C11 | 177.2° | 179.6° |
| C7 | C6 | C5 | N2 | 127.5° | 112.7° |
| C7 | C6 | C11 | C10 | 1.4° | 0.3° |
| C6 | C7 | C8 | H3 | 179.4° | 179.9° |
| C7 | C6 | C11 | H10 | 178.6° | 179.7° |
| C8 | C9 | C10 | H11 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.7° | 0.3° |
| C9 | C8 | C7 | H2 | 179.4° | 180.0° |
| C8 | C9 | C10 | H4 | 179.3° | 179.8° |
| C6 | C5 | N2 | C3 | 177.1° | 180.0° |
| C6 | C5 | N2 | C2 | 8.5° | 0.0° |
| C5 | C6 | C11 | C10 | 175.8° | 179.9° |
| C6 | C5 | C4 | H1 | 2.9° | 0.0° |
| C5 | C6 | C7 | H2 | 3.1° | 0.1° |
| C5 | C6 | C11 | H10 | 4.2° | 0.1° |
| C5 | N2 | C3 | C2 | 176.3° | 179.9° |
| C5 | N2 | C3 | N1 | 176.8° | 180.0° |
| N2 | C5 | C6 | C11 | 55.3° | 67.7° |
| C5 | N2 | C2 | N | 175.1° | 180.0° |
| C5 | N2 | C2 | C1 | 2.1° | 0.1° |
| N2 | C5 | C4 | H1 | 179.7° | 180.0° |
| N2 | C3 | N1 | N | 0.4° | 0.0° |
| C3 | N2 | C2 | N | 0.4° | 0.1° |
| C3 | N2 | C2 | C1 | 176.8° | 180.0° |
| N1 | C3 | N2 | C2 | 0.5° | 0.0° |
| C3 | N1 | N | C2 | 0.1° | 0.0° |
| C6 | C11 | C10 | C9 | 1.7° | 0.0° |
| C6 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C6 | C7 | H2 | 179.7° | 179.7° |
| C6 | C11 | C10 | H4 | 178.4° | 180.0° |
| N2 | C2 | N | N1 | 0.2° | 0.0° |
| N2 | C2 | N | C1 | 177.2° | 179.9° |
| N2 | C2 | C1 | C | 168.7° | 84.8° |
| N2 | C2 | C1 | H8 | 48.2° | 155.3° |
| N2 | C2 | C1 | H9 | 70.7° | 35.2° |
| N1 | N | C2 | C1 | 177.0° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C10 | C9 | C8 | H3 | 179.6° | 179.7° |
| C9 | C10 | C11 | H10 | 178.3° | 180.0° |
| N | C2 | C1 | C | 8.1° | 95.3° |
| N | C2 | C1 | H8 | 128.6° | 24.7° |
| N | C2 | C1 | H9 | 112.5° | 144.7° |
| C2 | C1 | C | H8 | 120.5° | 120.0° |
| C2 | C1 | C | H9 | 120.5° | 120.0° |
| C2 | C1 | C | H5 | 180.0° | 175.2° |
| C2 | C1 | C | H6 | 60.0° | 55.1° |
| C2 | C1 | C | H7 | 60.0° | 64.9° |
| C2 | C1 | H8 | H9 | 118.3° | 120.1° |
| C11 | C10 | C9 | H11 | 179.3° | 180.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 119.9° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C | C1 | H8 | H9 | 118.4° | 120.0° |
| H2 | C7 | C8 | H3 | 0.6° | 0.0° |
| H3 | C8 | C9 | H11 | 0.4° | 0.0° |
| H4 | C10 | C11 | H10 | 1.7° | 0.0° |
| H4 | C10 | C9 | H11 | 0.7° | 0.1° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H5 | C | C1 | H8 | 59.5° | 55.2° |
| H5 | C | C1 | H9 | 59.4° | 64.8° |
| H6 | C | C1 | H8 | 179.5° | 64.8° |
| H6 | C | C1 | H9 | 60.5° | 175.2° |
| H7 | C | C1 | H8 | 60.6° | 175.2° |
| H7 | C | C1 | H9 | 179.5° | 55.2° |
