5HS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C | C6 | sing | 1.53Å | 9.47Å | |
| C6 | C11 | sing | 1.51Å | 0.00Å | |
| C11 | C7 | sing | 1.41Å | 0.00Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 0.00Å | Aromatic |
| C8 | O1 | sing | 1.34Å | 0.00Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 0.00Å | Aromatic |
| N1 | C11 | doub | 1.30Å | 0.00Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 0.00Å | |
| C6 | H5 | sing | 1.09Å | 0.00Å | |
| C6 | H8 | sing | 1.09Å | 0.00Å | |
| C8 | H9 | sing | 1.08Å | 0.00Å | |
| C9 | H10 | sing | 1.09Å | 0.00Å | |
| C9 | H11 | sing | 1.09Å | 0.00Å | |
| C9 | H12 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C5 | 121.6° | 120.4° |
| C | C1 | C2 | 121.7° | 120.5° |
| C1 | C | H3 | 109.7° | 109.5° |
| C1 | C | H4 | 109.7° | 109.5° |
| C1 | C | C6 | 108.7° | 109.4° |
| C5 | C1 | C2 | 116.7° | 119.1° |
| C1 | C5 | N | 124.2° | 120.8° |
| C1 | C5 | H2 | 117.9° | 119.6° |
| C1 | C2 | C3 | 120.5° | 118.4° |
| C1 | C2 | H7 | 119.8° | 120.8° |
| C5 | N | C4 | 117.3° | 121.7° |
| N | C5 | H2 | 117.9° | 119.6° |
| C2 | C3 | C4 | 118.2° | 119.2° |
| C2 | C3 | H6 | 120.9° | 120.4° |
| C3 | C2 | H7 | 119.8° | 120.8° |
| N | C4 | C3 | 123.2° | 120.8° |
| N | C4 | H1 | 118.4° | 119.6° |
| C3 | C4 | H1 | 118.4° | 119.6° |
| C4 | C3 | H6 | 120.9° | 120.4° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | C6 | 109.7° | 109.4° |
| H4 | C | C6 | 109.7° | 109.5° |
| C | C6 | C11 | 90.0° | 109.5° |
| C | C6 | H5 | 90.0° | 109.5° |
| C | C6 | H8 | 90.0° | 109.5° |
| C6 | C11 | C7 | 90.0° | 126.8° |
| C6 | C11 | N1 | 90.0° | 126.8° |
| C11 | C6 | H5 | 90.0° | 109.5° |
| C11 | C6 | H8 | 90.0° | 109.5° |
| C11 | C7 | C8 | 90.0° | 104.0° |
| C7 | C11 | N1 | 90.0° | 106.4° |
| C11 | C7 | C9 | 90.0° | 128.0° |
| C7 | C8 | O1 | 90.0° | 106.4° |
| C8 | C7 | C9 | 90.0° | 128.0° |
| C7 | C8 | H9 | 90.0° | 126.8° |
| C8 | O1 | N1 | 90.0° | 111.6° |
| O1 | C8 | H9 | 90.0° | 126.8° |
| O1 | N1 | C11 | 90.0° | 111.6° |
| C7 | C9 | H10 | 90.0° | 109.5° |
| C7 | C9 | H11 | 90.0° | 109.5° |
| C7 | C9 | H12 | 90.0° | 109.5° |
| H5 | C6 | H8 | 90.0° | 109.4° |
| H10 | C9 | H11 | 90.0° | 109.4° |
| H10 | C9 | H12 | 90.0° | 109.5° |
| H11 | C9 | H12 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C5 | C2 | 179.9° | 179.8° |
| C | C1 | C5 | N | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 179.9° | 180.0° |
| C | C1 | C5 | H2 | 0.1° | 0.0° |
| C1 | C | H3 | H4 | 120.4° | 120.1° |
| C1 | C | H3 | C6 | 119.3° | 119.9° |
| C1 | C | H4 | C6 | 119.3° | 120.0° |
| C | C1 | C2 | H7 | 0.1° | 0.2° |
| C1 | C | C6 | C11 | 90.0° | 180.0° |
| C1 | C | C6 | H5 | 90.0° | 60.0° |
| C1 | C | C6 | H8 | 90.0° | 59.9° |
| C1 | C5 | N | H2 | 180.0° | 180.0° |
| C5 | C1 | C2 | C3 | 0.0° | 0.2° |
| C1 | C5 | N | C4 | 0.3° | 0.0° |
| C5 | C1 | C | H3 | 169.8° | 150.0° |
| C5 | C1 | C | H4 | 49.5° | 30.0° |
| C5 | C1 | C2 | H7 | 180.0° | 180.0° |
| C5 | C1 | C | C6 | 70.4° | 90.0° |
| C2 | C1 | C5 | N | 0.2° | 0.3° |
| C1 | C2 | C3 | H7 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C5 | H2 | 179.8° | 179.8° |
| C2 | C1 | C | H3 | 10.1° | 30.2° |
| C2 | C1 | C | H4 | 130.4° | 150.3° |
| C1 | C2 | C3 | H6 | 179.9° | 179.9° |
| C2 | C1 | C | C6 | 109.7° | 89.7° |
| C5 | N | C4 | C3 | 0.2° | 0.3° |
| C5 | N | C4 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | N | 0.0° | 0.3° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| N | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | N | C5 | H2 | 179.7° | 180.0° |
| N | C4 | C3 | H6 | 180.0° | 179.7° |
| C4 | C3 | C2 | H7 | 179.9° | 179.8° |
| H1 | C4 | C3 | H6 | 0.0° | 0.1° |
| H3 | C | H4 | C6 | 120.4° | 120.0° |
| H3 | C | C6 | C11 | 90.0° | 60.0° |
| H3 | C | C6 | H5 | 90.0° | 180.0° |
| H3 | C | C6 | H8 | 90.0° | 60.0° |
| H4 | C | C6 | C11 | 90.0° | 60.0° |
| H4 | C | C6 | H5 | 90.0° | 60.0° |
| H4 | C | C6 | H8 | 90.0° | 180.0° |
| H6 | C3 | C2 | H7 | 0.1° | 0.3° |
| C | C6 | C11 | H5 | 90.0° | 120.0° |
| C | C6 | C11 | H8 | 90.0° | 120.1° |
| C | C6 | C11 | C7 | 90.0° | 90.0° |
| C | C6 | C11 | N1 | 90.0° | 90.3° |
| C | C6 | H5 | H8 | 90.0° | 120.0° |
| C6 | C11 | C7 | N1 | 90.0° | 179.8° |
| C6 | C11 | C7 | C8 | 90.0° | 180.0° |
| C6 | C11 | N1 | O1 | 90.0° | 179.8° |
| C6 | C11 | C7 | C9 | 90.0° | 0.0° |
| C11 | C6 | H5 | H8 | 90.0° | 120.0° |
| C11 | C7 | C8 | C9 | 90.0° | 179.9° |
| C11 | C7 | C8 | O1 | 90.0° | 0.0° |
| C7 | C11 | N1 | O1 | 90.0° | 0.4° |
| C7 | C11 | C6 | H5 | 90.0° | 30.0° |
| C7 | C11 | C6 | H8 | 90.0° | 150.0° |
| C11 | C7 | C8 | H9 | 90.0° | 180.0° |
| C11 | C7 | C9 | H10 | 90.0° | 90.0° |
| C11 | C7 | C9 | H11 | 90.0° | 150.0° |
| C11 | C7 | C9 | H12 | 90.0° | 30.0° |
| C7 | C8 | O1 | H9 | 90.0° | 180.0° |
| C7 | C8 | O1 | N1 | 90.0° | 0.2° |
| C8 | C7 | C11 | N1 | 90.0° | 0.3° |
| C8 | C7 | C9 | H10 | 90.0° | 90.0° |
| C8 | C7 | C9 | H11 | 90.0° | 29.9° |
| C8 | C7 | C9 | H12 | 90.0° | 149.9° |
| C8 | O1 | N1 | C11 | 90.0° | 0.4° |
| O1 | C8 | C7 | C9 | 90.0° | 180.0° |
| N1 | O1 | C8 | H9 | 90.0° | 179.7° |
| N1 | C11 | C7 | C9 | 90.0° | 179.8° |
| N1 | C11 | C6 | H5 | 90.0° | 149.7° |
| N1 | C11 | C6 | H8 | 90.0° | 29.7° |
| C9 | C7 | C8 | H9 | 90.0° | 0.0° |
| C7 | C9 | H10 | H11 | 90.0° | 120.0° |
| C7 | C9 | H10 | H12 | 90.0° | 120.0° |
| C7 | C9 | H11 | H12 | 90.0° | 120.1° |
| H10 | C9 | H11 | H12 | 90.0° | 120.0° |
