GA6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.40Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| C | S | sing | 1.81Å | 1.75Å | |
| O | C12 | doub | 1.21Å | 1.30Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.49Å | |
| C11 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O1 | sing | 1.35Å | 1.22Å | |
| C13 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.43Å | |
| O3 | S | doub | 1.42Å | 1.43Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | S | 131.1° | 120.0° |
| N | C1 | C2 | 119.5° | 119.9° |
| N | C1 | C4 | 121.2° | 120.0° |
| C1 | N | H3 | 103.8° | 120.0° |
| N | S | C | 107.0° | 104.5° |
| N | S | O2 | 106.5° | 104.3° |
| N | S | O3 | 107.1° | 104.3° |
| S | N | H3 | 103.8° | 120.0° |
| C | S | O2 | 108.4° | 110.6° |
| C | S | O3 | 108.4° | 110.6° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.5° |
| O | C12 | C11 | 114.7° | 120.0° |
| O | C12 | O1 | 123.4° | 120.0° |
| C2 | C1 | C4 | 119.2° | 120.1° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H4 | 119.9° | 120.0° |
| C1 | C4 | C5 | 120.3° | 120.0° |
| C1 | C4 | H6 | 119.8° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.1° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | C13 | 119.2° | 119.8° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.3° | 120.3° |
| C9 | C10 | H10 | 119.9° | 119.9° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C12 | C11 | C13 | 120.1° | 120.1° |
| C11 | C12 | O1 | 121.9° | 120.0° |
| C11 | C13 | C7 | 121.1° | 119.7° |
| C11 | C13 | H12 | 119.4° | 120.1° |
| C12 | O1 | H11 | 109.5° | 117.0° |
| C13 | C7 | C6 | 120.6° | 120.0° |
| C13 | C7 | C8 | 118.4° | 119.9° |
| C7 | C13 | H12 | 119.5° | 120.2° |
| C2 | C3 | C6 | 121.4° | 119.9° |
| C3 | C2 | H4 | 119.9° | 120.0° |
| C2 | C3 | H5 | 119.3° | 120.1° |
| C3 | C6 | C5 | 117.8° | 119.9° |
| C3 | C6 | C7 | 120.9° | 120.0° |
| C6 | C3 | H5 | 119.3° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C5 | C4 | H6 | 119.9° | 120.0° |
| C4 | C5 | H7 | 119.4° | 120.0° |
| C5 | C6 | C7 | 121.3° | 120.1° |
| C6 | C5 | H7 | 119.4° | 120.0° |
| C6 | C7 | C8 | 120.9° | 120.1° |
| C7 | C8 | C9 | 120.8° | 120.2° |
| C7 | C8 | H8 | 119.6° | 119.9° |
| C9 | C8 | H8 | 119.6° | 119.9° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| O2 | S | O3 | 118.9° | 121.0° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | S | H3 | 122.8° | 179.7° |
| C1 | N | S | C | 45.2° | 61.2° |
| N | C1 | C2 | C4 | 176.4° | 179.7° |
| N | C1 | C2 | C3 | 176.4° | 180.0° |
| N | C1 | C4 | C5 | 176.6° | 180.0° |
| C1 | N | S | O2 | 70.6° | 54.8° |
| C1 | N | S | O3 | 161.2° | 177.3° |
| N | C1 | C2 | H4 | 3.6° | 0.0° |
| N | C1 | C4 | H6 | 3.4° | 0.0° |
| N | S | C | O2 | 114.5° | 111.6° |
| N | S | C | O3 | 115.2° | 111.6° |
| S | N | C1 | C2 | 173.0° | 133.8° |
| S | N | C1 | C4 | 3.3° | 46.5° |
| N | S | O2 | O3 | 120.9° | 116.7° |
| N | S | C | H1 | 180.0° | 65.0° |
| N | S | C | H | 60.0° | 175.0° |
| N | S | C | H2 | 60.0° | 55.0° |
| C | S | O2 | O3 | 124.3° | 131.6° |
| C | S | N | H3 | 167.9° | 119.1° |
| S | C | H1 | H | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C | H | H2 | 120.0° | 120.0° |
| O | C12 | C11 | C10 | 2.2° | 180.0° |
| O | C12 | C11 | O1 | 178.9° | 180.0° |
| O | C12 | C11 | C13 | 175.1° | 0.0° |
| O | C12 | O1 | H11 | 0.0° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.5° | 0.0° |
| C2 | C1 | C4 | C5 | 0.2° | 0.3° |
| C2 | C1 | N | H3 | 50.3° | 46.5° |
| C1 | C2 | C3 | H5 | 179.5° | 179.9° |
| C2 | C1 | C4 | H6 | 179.8° | 179.7° |
| C4 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C4 | C5 | H6 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C1 | N | H3 | 126.1° | 133.2° |
| C4 | C1 | C2 | H4 | 179.9° | 179.7° |
| C1 | C4 | C5 | H7 | 179.9° | 179.9° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 177.3° | 180.0° |
| C10 | C11 | C12 | O1 | 176.7° | 0.0° |
| C10 | C11 | C13 | C7 | 1.2° | 0.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C11 | C13 | H12 | 178.8° | 180.0° |
| C11 | C10 | C9 | H9 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 177.4° | 180.0° |
| C9 | C10 | C11 | C13 | 0.0° | 0.1° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C12 | C11 | C13 | C7 | 176.2° | 180.0° |
| C12 | C11 | C10 | H10 | 2.6° | 0.3° |
| C12 | C11 | C13 | H12 | 3.8° | 0.0° |
| C11 | C12 | O1 | H11 | 178.8° | 180.0° |
| C13 | C11 | C12 | O1 | 6.0° | 180.0° |
| C11 | C13 | C7 | H12 | 180.0° | 180.0° |
| C11 | C13 | C7 | C6 | 174.2° | 180.0° |
| C11 | C13 | C7 | C8 | 1.8° | 0.0° |
| C13 | C11 | C10 | H10 | 180.0° | 179.7° |
| C13 | C7 | C6 | C3 | 132.3° | 179.9° |
| C13 | C7 | C6 | C5 | 45.6° | 0.3° |
| C13 | C7 | C6 | C8 | 175.9° | 179.9° |
| C13 | C7 | C8 | C9 | 1.2° | 0.1° |
| C13 | C7 | C8 | H8 | 178.8° | 180.0° |
| C2 | C3 | C6 | H5 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 0.6° | 0.3° |
| C2 | C3 | C6 | C7 | 177.3° | 180.0° |
| C3 | C6 | C5 | C4 | 0.3° | 0.3° |
| C3 | C6 | C5 | C7 | 177.9° | 179.7° |
| C3 | C6 | C7 | C8 | 43.6° | 0.0° |
| C6 | C3 | C2 | H4 | 179.5° | 180.0° |
| C3 | C6 | C5 | H7 | 179.7° | 179.6° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 177.7° | 180.0° |
| C5 | C6 | C7 | C8 | 138.5° | 179.7° |
| C5 | C6 | C3 | H5 | 179.4° | 179.8° |
| C6 | C5 | C4 | H6 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 174.8° | 180.0° |
| C6 | C7 | C13 | H12 | 5.8° | 0.0° |
| C7 | C6 | C3 | H5 | 2.7° | 0.1° |
| C7 | C6 | C5 | H7 | 2.4° | 0.1° |
| C6 | C7 | C8 | H8 | 5.2° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | C7 | C13 | H12 | 178.2° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.4° | 179.7° |
| O2 | S | N | H3 | 52.2° | 124.9° |
| O2 | S | C | H1 | 65.5° | 46.6° |
| O2 | S | C | H | 174.6° | 73.4° |
| O2 | S | C | H2 | 54.5° | 166.6° |
| O3 | S | N | H3 | 76.0° | 3.0° |
| O3 | S | C | H1 | 64.9° | 176.6° |
| O3 | S | C | H | 55.1° | 63.4° |
| O3 | S | C | H2 | 175.2° | 56.7° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H10 | C10 | C9 | H9 | 0.6° | 0.3° |
| H4 | C2 | C3 | H5 | 0.5° | 0.1° |
| H6 | C4 | C5 | H7 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
