SG2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.76Å | |
| S1 | N12 | sing | 1.66Å | 1.74Å | |
| S1 | O13 | doub | 1.42Å | 1.45Å | |
| S1 | O14 | doub | 1.42Å | 1.44Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C11 | sing | 1.36Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | N | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C6 | sing | 1.46Å | 1.46Å | |
| N | S7 | sing | 1.70Å | 1.69Å | Aromatic |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.11Å | |
| S7 | C8 | sing | 1.73Å | 1.74Å | Aromatic |
| C8 | O9 | doub | 1.22Å | 1.22Å | |
| C8 | C10 | sing | 1.48Å | 1.49Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| N12 | H121 | sing | 0.97Å | 1.02Å | |
| N12 | H122 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | N12 | 108.0° | 107.4° |
| C2 | S1 | O13 | 107.1° | 105.8° |
| C2 | S1 | O14 | 110.9° | 105.7° |
| S1 | C2 | C3 | 116.2° | 119.9° |
| S1 | C2 | C11 | 121.2° | 120.0° |
| N12 | S1 | O13 | 109.7° | 105.8° |
| N12 | S1 | O14 | 110.3° | 105.8° |
| S1 | N12 | H121 | 112.7° | 120.0° |
| S1 | N12 | H122 | 108.0° | 120.0° |
| O13 | S1 | O14 | 110.7° | 125.4° |
| C3 | C2 | C11 | 122.6° | 120.1° |
| C2 | C3 | C4 | 118.2° | 120.3° |
| C2 | C3 | H31 | 121.2° | 119.9° |
| C2 | C11 | C10 | 118.8° | 120.7° |
| C2 | C11 | H111 | 121.2° | 119.6° |
| C4 | C3 | H31 | 120.6° | 119.8° |
| C3 | C4 | C5 | 120.9° | 120.9° |
| C3 | C4 | H41 | 118.1° | 119.5° |
| C5 | C4 | H41 | 121.0° | 119.6° |
| C4 | C5 | N | 124.1° | 124.7° |
| C4 | C5 | C10 | 120.5° | 118.4° |
| N | C5 | C10 | 115.5° | 116.9° |
| C5 | N | C6 | 123.5° | 127.0° |
| C5 | N | S7 | 107.4° | 106.0° |
| C5 | C10 | C8 | 113.7° | 114.1° |
| C5 | C10 | C11 | 118.9° | 119.6° |
| C6 | N | S7 | 129.1° | 127.0° |
| N | C6 | H61 | 107.2° | 109.5° |
| N | C6 | H62 | 123.5° | 109.5° |
| N | C6 | H63 | 107.2° | 109.5° |
| N | S7 | C8 | 99.4° | 100.1° |
| H61 | C6 | H62 | 107.2° | 109.4° |
| H61 | C6 | H63 | 102.5° | 109.5° |
| H62 | C6 | H63 | 107.2° | 109.5° |
| S7 | C8 | O9 | 125.5° | 128.6° |
| S7 | C8 | C10 | 104.0° | 102.9° |
| O9 | C8 | C10 | 130.5° | 128.5° |
| C8 | C10 | C11 | 127.3° | 126.3° |
| C10 | C11 | H111 | 120.0° | 119.6° |
| H121 | N12 | H122 | 112.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | S1 | N12 | O13 | 116.5° | 112.7° |
| C2 | S1 | N12 | O14 | 121.3° | 112.5° |
| C2 | S1 | O13 | O14 | 121.1° | 123.1° |
| S1 | C2 | C3 | C11 | 178.3° | 179.9° |
| S1 | C2 | C3 | C4 | 179.8° | 180.0° |
| S1 | C2 | C3 | H31 | 0.2° | 0.1° |
| S1 | C2 | C11 | C10 | 179.2° | 179.9° |
| S1 | C2 | C11 | H111 | 0.8° | 0.0° |
| C2 | S1 | N12 | H121 | 54.7° | 180.0° |
| C2 | S1 | N12 | H122 | 180.0° | 0.0° |
| N12 | S1 | O13 | O14 | 122.0° | 123.1° |
| N12 | S1 | C2 | C3 | 55.9° | 90.0° |
| N12 | S1 | C2 | C11 | 122.4° | 89.9° |
| S1 | N12 | H121 | H122 | 122.6° | 180.0° |
| O13 | S1 | C2 | C3 | 174.0° | 22.6° |
| O13 | S1 | C2 | C11 | 4.3° | 157.4° |
| O13 | S1 | N12 | H121 | 171.2° | 67.4° |
| O13 | S1 | N12 | H122 | 63.6° | 112.6° |
| O14 | S1 | C2 | C3 | 65.0° | 157.4° |
| O14 | S1 | C2 | C11 | 116.7° | 22.6° |
| O14 | S1 | N12 | H121 | 66.6° | 67.5° |
| O14 | S1 | N12 | H122 | 58.7° | 112.6° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.7° | 0.2° |
| C2 | C3 | C4 | H41 | 178.3° | 179.9° |
| C3 | C2 | C11 | C10 | 1.0° | 0.1° |
| C3 | C2 | C11 | H111 | 179.0° | 180.0° |
| C11 | C2 | C3 | C4 | 1.5° | 0.1° |
| C11 | C2 | C3 | H31 | 178.5° | 180.0° |
| C2 | C11 | C10 | C5 | 0.8° | 0.3° |
| C2 | C11 | C10 | C8 | 179.4° | 180.0° |
| C2 | C11 | C10 | H111 | 180.0° | 179.9° |
| C3 | C4 | C5 | H41 | 180.0° | 179.8° |
| C3 | C4 | C5 | N | 179.1° | 179.7° |
| C3 | C4 | C5 | C10 | 1.6° | 0.4° |
| H31 | C3 | C4 | C5 | 178.2° | 179.9° |
| H31 | C3 | C4 | H41 | 1.7° | 0.0° |
| C4 | C5 | N | C10 | 179.3° | 179.3° |
| C4 | C5 | N | C6 | 1.0° | 0.5° |
| C4 | C5 | N | S7 | 179.9° | 179.7° |
| C4 | C5 | C10 | C8 | 179.9° | 179.8° |
| C4 | C5 | C10 | C11 | 1.1° | 0.4° |
| H41 | C4 | C5 | N | 0.9° | 0.4° |
| H41 | C4 | C5 | C10 | 178.4° | 179.8° |
| C5 | N | C6 | S7 | 178.9° | 179.7° |
| C5 | N | C6 | H61 | 54.7° | 179.8° |
| C5 | N | C6 | H62 | 180.0° | 60.3° |
| C5 | N | C6 | H63 | 54.8° | 59.7° |
| C5 | N | S7 | C8 | 0.2° | 0.2° |
| N | C5 | C10 | C8 | 0.8° | 0.4° |
| N | C5 | C10 | C11 | 179.5° | 179.8° |
| C10 | C5 | N | C6 | 179.7° | 179.9° |
| C10 | C5 | N | S7 | 0.6° | 0.4° |
| C5 | C10 | C8 | S7 | 0.6° | 0.3° |
| C5 | C10 | C8 | O9 | 179.5° | 179.8° |
| C5 | C10 | C8 | C11 | 178.6° | 179.7° |
| C5 | C10 | C11 | H111 | 179.2° | 179.8° |
| N | C6 | H61 | H62 | 134.5° | 120.0° |
| N | C6 | H61 | H63 | 112.7° | 120.0° |
| N | C6 | H62 | H63 | 125.3° | 120.0° |
| C6 | N | S7 | C8 | 179.2° | 179.9° |
| S7 | N | C6 | H61 | 124.2° | 0.0° |
| S7 | N | C6 | H62 | 1.1° | 120.0° |
| S7 | N | C6 | H63 | 126.4° | 120.0° |
| N | S7 | C8 | O9 | 179.2° | 180.0° |
| N | S7 | C8 | C10 | 0.2° | 0.1° |
| H61 | C6 | H62 | H63 | 109.5° | 120.0° |
| S7 | C8 | O9 | C10 | 178.7° | 180.0° |
| S7 | C8 | C10 | C11 | 179.2° | 180.0° |
| O9 | C8 | C10 | C11 | 1.9° | 0.0° |
| C8 | C10 | C11 | H111 | 0.6° | 0.1° |
