A5H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| N | C8 | doub | 1.31Å | 1.27Å | |
| C10 | N1 | sing | 1.49Å | 1.47Å | |
| C8 | N1 | sing | 1.37Å | 1.33Å | |
| C8 | S | sing | 1.78Å | 1.72Å | |
| N1 | C6 | sing | 1.39Å | 1.36Å | |
| S | C7 | sing | 1.77Å | 1.70Å | |
| C6 | C7 | doub | 1.33Å | 1.37Å | |
| C6 | C3 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C9 | C10 | 107.9° | 104.0° |
| C9 | N | C8 | 103.1° | 110.1° |
| N | C9 | H2 | 109.9° | 110.5° |
| N | C9 | H9 | 109.9° | 110.5° |
| C9 | C10 | N1 | 100.2° | 103.8° |
| C9 | C10 | H1 | 111.8° | 110.6° |
| C10 | C9 | H2 | 109.9° | 110.5° |
| C9 | C10 | H8 | 111.8° | 110.7° |
| C10 | C9 | H9 | 109.8° | 110.5° |
| N | C8 | N1 | 121.4° | 114.4° |
| N | C8 | S | 128.8° | 139.9° |
| C10 | N1 | C8 | 107.3° | 107.6° |
| C10 | N1 | C6 | 136.6° | 136.9° |
| N1 | C10 | H1 | 111.7° | 110.5° |
| N1 | C10 | H8 | 111.8° | 110.6° |
| N1 | C8 | S | 109.8° | 105.7° |
| C8 | N1 | C6 | 116.1° | 115.5° |
| C8 | S | C7 | 91.6° | 94.7° |
| N1 | C6 | C7 | 111.6° | 118.4° |
| N1 | C6 | C3 | 131.3° | 120.8° |
| S | C7 | C6 | 110.6° | 105.8° |
| S | C7 | H3 | 124.7° | 127.1° |
| C7 | C6 | C3 | 117.0° | 120.8° |
| C6 | C7 | H3 | 124.7° | 127.2° |
| C6 | C3 | C2 | 125.4° | 120.1° |
| C6 | C3 | C4 | 115.6° | 120.2° |
| C2 | C3 | C4 | 118.9° | 119.7° |
| C3 | C2 | C1 | 120.2° | 119.8° |
| C3 | C2 | H6 | 119.9° | 120.1° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C2 | C1 | C | 119.5° | 120.2° |
| C1 | C2 | H6 | 119.9° | 120.1° |
| C2 | C1 | H7 | 120.2° | 119.9° |
| C4 | C5 | C | 119.5° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C1 | C | C5 | 121.2° | 120.2° |
| C1 | C | CL | 119.7° | 119.9° |
| C | C1 | H7 | 120.3° | 119.9° |
| C5 | C | CL | 119.1° | 119.9° |
| C | C5 | H5 | 120.3° | 119.9° |
| H1 | C10 | H8 | 109.5° | 110.5° |
| H2 | C9 | H9 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C9 | C10 | H2 | 119.8° | 118.6° |
| N | C9 | C10 | H9 | 119.8° | 118.6° |
| N | C9 | C10 | N1 | 1.2° | 0.0° |
| C9 | N | C8 | N1 | 1.9° | 0.0° |
| C9 | N | C8 | S | 178.0° | 180.0° |
| N | C9 | C10 | H1 | 119.6° | 118.6° |
| N | C9 | H2 | H9 | 120.7° | 122.7° |
| N | C9 | C10 | H8 | 117.3° | 118.6° |
| C10 | C9 | N | C8 | 1.8° | 0.0° |
| C9 | C10 | N1 | H1 | 118.5° | 118.6° |
| C9 | C10 | N1 | H8 | 118.5° | 118.7° |
| C9 | C10 | N1 | C8 | 0.2° | 0.0° |
| C9 | C10 | N1 | C6 | 179.5° | 179.9° |
| C9 | C10 | H1 | H8 | 124.3° | 122.9° |
| C10 | C9 | H2 | H9 | 120.7° | 122.7° |
| N | C8 | N1 | C10 | 1.1° | 0.0° |
| N | C8 | N1 | S | 179.9° | 180.0° |
| N | C8 | N1 | C6 | 178.3° | 180.0° |
| N | C8 | S | C7 | 178.2° | 180.0° |
| C8 | N | C9 | H2 | 118.0° | 118.6° |
| C8 | N | C9 | H9 | 121.5° | 118.6° |
| C10 | N1 | C8 | C6 | 179.5° | 179.9° |
| C10 | N1 | C8 | S | 178.8° | 180.0° |
| C10 | N1 | C6 | C7 | 175.3° | 180.0° |
| C10 | N1 | C6 | C3 | 6.6° | 0.1° |
| N1 | C10 | H1 | H8 | 124.3° | 122.7° |
| N1 | C10 | C9 | H2 | 118.6° | 118.6° |
| N1 | C10 | C9 | H9 | 120.9° | 118.6° |
| N1 | C8 | S | C7 | 1.7° | 0.0° |
| C8 | N1 | C6 | C7 | 5.4° | 0.0° |
| C8 | N1 | C6 | C3 | 172.7° | 180.0° |
| C8 | N1 | C10 | H1 | 118.7° | 118.6° |
| C8 | N1 | C10 | H8 | 118.3° | 118.7° |
| S | C8 | N1 | C6 | 1.8° | 0.0° |
| C8 | S | C7 | C6 | 4.7° | 0.0° |
| C8 | S | C7 | H3 | 175.3° | 179.9° |
| N1 | C6 | C7 | S | 6.4° | 0.0° |
| N1 | C6 | C7 | C3 | 178.4° | 179.9° |
| N1 | C6 | C3 | C2 | 6.5° | 180.0° |
| N1 | C6 | C3 | C4 | 175.2° | 0.0° |
| C6 | N1 | C10 | H1 | 62.0° | 61.5° |
| N1 | C6 | C7 | H3 | 173.6° | 180.0° |
| C6 | N1 | C10 | H8 | 61.0° | 61.2° |
| S | C7 | C6 | H3 | 180.0° | 180.0° |
| S | C7 | C6 | C3 | 172.0° | 180.0° |
| C7 | C6 | C3 | C2 | 171.5° | 0.1° |
| C7 | C6 | C3 | C4 | 6.8° | 180.0° |
| C6 | C3 | C2 | C4 | 178.3° | 180.0° |
| C6 | C3 | C2 | C1 | 178.7° | 180.0° |
| C6 | C3 | C4 | C5 | 179.2° | 180.0° |
| C3 | C6 | C7 | H3 | 8.0° | 0.1° |
| C6 | C3 | C4 | H4 | 0.8° | 0.3° |
| C6 | C3 | C2 | H6 | 1.3° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | C1 | C | 0.0° | 0.2° |
| C2 | C3 | C4 | H4 | 179.2° | 179.7° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C | 0.6° | 0.2° |
| C3 | C4 | C5 | H5 | 179.4° | 179.8° |
| C4 | C3 | C2 | H6 | 179.5° | 180.0° |
| C2 | C1 | C | H7 | 180.0° | 179.8° |
| C2 | C1 | C | C5 | 0.2° | 0.5° |
| C2 | C1 | C | CL | 179.8° | 180.0° |
| C4 | C5 | C | C1 | 0.1° | 0.5° |
| C4 | C5 | C | H5 | 180.0° | 180.0° |
| C4 | C5 | C | CL | 179.9° | 180.0° |
| C1 | C | C5 | CL | 180.0° | 179.4° |
| C1 | C | C5 | H5 | 179.9° | 179.5° |
| C | C1 | C2 | H6 | 180.0° | 179.7° |
| C | C5 | C4 | H4 | 179.4° | 180.0° |
| C5 | C | C1 | H7 | 179.8° | 179.7° |
| CL | C | C5 | H5 | 0.1° | 0.0° |
| CL | C | C1 | H7 | 0.2° | 0.3° |
| H1 | C10 | C9 | H2 | 0.1° | 122.8° |
| H1 | C10 | C9 | H9 | 120.6° | 0.1° |
| H2 | C9 | C10 | H8 | 122.9° | 0.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| H6 | C2 | C1 | H7 | 0.0° | 0.1° |
| H8 | C10 | C9 | H9 | 2.4° | 122.7° |
