A7H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C3 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.40Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| N1 | C9 | doub | 1.28Å | 1.34Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.48Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 107.6° | 109.4° |
| C1 | C2 | H7 | 109.9° | 109.4° |
| C1 | C2 | H8 | 109.9° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | O1 | C3 | 118.2° | 117.0° |
| O1 | C2 | H7 | 110.0° | 109.5° |
| O1 | C2 | H8 | 110.0° | 109.5° |
| O1 | C3 | C4 | 119.8° | 120.1° |
| O1 | C3 | C8 | 120.0° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.8° |
| C4 | C3 | C8 | 120.2° | 119.8° |
| C3 | C4 | H5 | 119.3° | 119.6° |
| C4 | C5 | C6 | 118.7° | 120.6° |
| C5 | C4 | H5 | 119.3° | 119.6° |
| C4 | C5 | H6 | 120.6° | 119.7° |
| C3 | C8 | C7 | 118.5° | 120.0° |
| C3 | C8 | H4 | 120.8° | 120.0° |
| C5 | C6 | C7 | 119.4° | 118.4° |
| C5 | C6 | N1 | 129.2° | 128.8° |
| C6 | C5 | H6 | 120.6° | 119.7° |
| C8 | C7 | C6 | 121.8° | 120.4° |
| C8 | C7 | S1 | 129.2° | 131.3° |
| C7 | C8 | H4 | 120.8° | 120.0° |
| C7 | C6 | N1 | 111.4° | 112.8° |
| C6 | C7 | S1 | 109.1° | 108.3° |
| C6 | N1 | C9 | 116.6° | 118.1° |
| C7 | S1 | C9 | 94.0° | 90.4° |
| N1 | C9 | S1 | 109.0° | 110.4° |
| N1 | C9 | C10 | 127.2° | 124.8° |
| S1 | C9 | C10 | 123.8° | 124.8° |
| C9 | C10 | H1 | 109.5° | 109.5° |
| C9 | C10 | H2 | 109.5° | 109.5° |
| C9 | C10 | H3 | 109.4° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | H7 | 119.7° | 119.9° |
| C1 | C2 | O1 | H8 | 119.7° | 120.0° |
| C1 | C2 | O1 | C3 | 174.2° | 180.0° |
| C1 | C2 | H7 | H8 | 120.8° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | O1 | C3 | C4 | 1.5° | 0.1° |
| C2 | O1 | C3 | C8 | 178.2° | 179.1° |
| O1 | C2 | H7 | H8 | 120.9° | 120.1° |
| O1 | C2 | C1 | H9 | 180.0° | 60.0° |
| O1 | C2 | C1 | H10 | 60.0° | 180.0° |
| O1 | C2 | C1 | H11 | 60.0° | 60.0° |
| O1 | C3 | C4 | C8 | 179.7° | 179.0° |
| O1 | C3 | C4 | C5 | 180.0° | 180.0° |
| O1 | C3 | C8 | C7 | 179.9° | 180.0° |
| O1 | C3 | C8 | H4 | 0.1° | 0.0° |
| O1 | C3 | C4 | H5 | 0.0° | 1.0° |
| C3 | O1 | C2 | H7 | 66.1° | 60.0° |
| C3 | O1 | C2 | H8 | 54.5° | 60.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C4 | C3 | C8 | C7 | 0.2° | 1.0° |
| C4 | C3 | C8 | H4 | 179.8° | 179.0° |
| C3 | C4 | C5 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | C8 | 0.3° | 1.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.5° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | N1 | 179.9° | 179.9° |
| C3 | C8 | C7 | H4 | 180.0° | 180.0° |
| C3 | C8 | C7 | C6 | 0.0° | 0.4° |
| C3 | C8 | C7 | S1 | 179.8° | 180.0° |
| C8 | C3 | C4 | H5 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | N1 | 180.0° | 179.9° |
| C5 | C6 | C7 | S1 | 179.9° | 179.6° |
| C5 | C6 | N1 | C9 | 179.9° | 179.8° |
| C6 | C5 | C4 | H5 | 179.9° | 179.6° |
| C8 | C7 | C6 | S1 | 179.8° | 179.7° |
| C8 | C7 | C6 | N1 | 179.9° | 179.8° |
| C8 | C7 | S1 | C9 | 179.8° | 180.0° |
| C7 | C6 | N1 | C9 | 0.1° | 0.4° |
| C6 | C7 | S1 | C9 | 0.0° | 0.4° |
| C6 | C7 | C8 | H4 | 180.0° | 179.5° |
| C7 | C6 | C5 | H6 | 179.9° | 179.5° |
| N1 | C6 | C7 | S1 | 0.1° | 0.5° |
| C6 | N1 | C9 | S1 | 0.0° | 0.0° |
| C6 | N1 | C9 | C10 | 179.9° | 179.8° |
| N1 | C6 | C5 | H6 | 0.1° | 0.7° |
| C7 | S1 | C9 | N1 | 0.0° | 0.2° |
| C7 | S1 | C9 | C10 | 180.0° | 180.0° |
| S1 | C7 | C8 | H4 | 0.2° | 0.1° |
| N1 | C9 | S1 | C10 | 180.0° | 179.8° |
| N1 | C9 | C10 | H1 | 0.0° | 90.3° |
| N1 | C9 | C10 | H2 | 120.0° | 29.8° |
| N1 | C9 | C10 | H3 | 120.0° | 149.8° |
| S1 | C9 | C10 | H1 | 180.0° | 89.9° |
| S1 | C9 | C10 | H2 | 60.0° | 150.0° |
| S1 | C9 | C10 | H3 | 60.0° | 30.0° |
| C9 | C10 | H1 | H2 | 120.0° | 120.0° |
| C9 | C10 | H1 | H3 | 120.0° | 120.0° |
| C9 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H5 | C4 | C5 | H6 | 0.1° | 1.0° |
| H7 | C2 | C1 | H9 | 60.2° | 180.0° |
| H7 | C2 | C1 | H10 | 59.7° | 60.0° |
| H7 | C2 | C1 | H11 | 179.7° | 60.0° |
| H8 | C2 | C1 | H9 | 60.3° | 60.1° |
| H8 | C2 | C1 | H10 | 179.7° | 60.0° |
| H8 | C2 | C1 | H11 | 59.7° | 180.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
