AM4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C11 | sing | 1.48Å | 1.55Å | |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | N13 | doub | 1.30Å | 1.47Å | |
| C11 | N12 | sing | 1.38Å | 1.45Å | |
| N13 | H13 | sing | 0.97Å | 1.02Å | |
| N12 | H121 | sing | 0.97Å | 1.02Å | |
| N12 | H122 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | S7 | sing | 1.76Å | 1.78Å | |
| S7 | C10 | sing | 1.81Å | 1.81Å | |
| S7 | O9 | doub | 1.42Å | 1.45Å | |
| S7 | O8 | doub | 1.42Å | 1.45Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 120.1° | 120.2° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C2 | C3 | H3 | 119.3° | 120.1° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C2 | C1 | C6 | 119.6° | 120.2° |
| C2 | C1 | S7 | 119.4° | 119.9° |
| C4 | C3 | H3 | 119.9° | 120.1° |
| C3 | C4 | C11 | 119.9° | 120.1° |
| C3 | C4 | C5 | 118.6° | 119.8° |
| C11 | C4 | C5 | 121.5° | 120.1° |
| C4 | C11 | N13 | 114.9° | 120.0° |
| C4 | C11 | N12 | 110.6° | 120.0° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| N13 | C11 | N12 | 109.1° | 120.0° |
| C11 | N13 | H13 | 118.5° | 120.0° |
| C11 | N12 | H121 | 110.6° | 120.0° |
| C11 | N12 | H122 | 111.8° | 120.0° |
| H121 | N12 | H122 | 111.8° | 120.0° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.1° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C1 | C6 | H6 | 119.9° | 119.9° |
| C6 | C1 | S7 | 121.0° | 119.8° |
| C1 | S7 | C10 | 109.1° | 103.1° |
| C1 | S7 | O9 | 110.1° | 102.8° |
| C1 | S7 | O8 | 109.8° | 102.8° |
| C10 | S7 | O9 | 108.1° | 111.6° |
| C10 | S7 | O8 | 110.4° | 111.6° |
| S7 | C10 | H101 | 109.0° | 109.5° |
| S7 | C10 | H102 | 112.4° | 109.5° |
| S7 | C10 | H103 | 112.3° | 109.5° |
| O9 | S7 | O8 | 109.2° | 122.2° |
| H101 | C10 | H102 | 112.3° | 109.5° |
| H101 | C10 | H103 | 112.4° | 109.4° |
| H102 | C10 | H103 | 98.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C11 | 179.6° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C3 | C2 | C1 | C6 | 0.1° | 0.6° |
| C3 | C2 | C1 | S7 | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | S7 | 180.0° | 179.6° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C2 | C1 | S7 | C10 | 61.2° | 90.3° |
| C2 | C1 | S7 | O9 | 179.7° | 153.5° |
| C2 | C1 | S7 | O8 | 60.0° | 25.8° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.2° |
| H2 | C2 | C1 | C6 | 179.9° | 180.0° |
| H2 | C2 | C1 | S7 | 0.2° | 0.3° |
| C3 | C4 | C11 | C5 | 179.6° | 180.0° |
| C3 | C4 | C11 | N13 | 138.0° | 180.0° |
| C3 | C4 | C11 | N12 | 14.0° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C11 | 0.4° | 0.0° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| C4 | C11 | N13 | N12 | 124.8° | 180.0° |
| C4 | C11 | N13 | H13 | 35.0° | 180.0° |
| C4 | C11 | N12 | H121 | 180.0° | 0.1° |
| C4 | C11 | N12 | H122 | 54.7° | 180.0° |
| C11 | C4 | C5 | C6 | 179.6° | 180.0° |
| C11 | C4 | C5 | H5 | 0.5° | 0.0° |
| C5 | C4 | C11 | N13 | 42.3° | 0.0° |
| C5 | C4 | C11 | N12 | 166.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| N13 | C11 | N12 | H121 | 52.7° | 180.0° |
| N13 | C11 | N12 | H122 | 72.6° | 0.0° |
| N12 | C11 | N13 | H13 | 89.8° | 0.0° |
| C11 | N12 | H121 | H122 | 125.3° | 179.9° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | S7 | 179.9° | 180.0° |
| H5 | C5 | C6 | C1 | 179.9° | 179.9° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C1 | S7 | C10 | 118.8° | 90.1° |
| C6 | C1 | S7 | O9 | 0.3° | 26.1° |
| C6 | C1 | S7 | O8 | 120.1° | 153.8° |
| H6 | C6 | C1 | S7 | 0.1° | 0.1° |
| C1 | S7 | C10 | O9 | 119.8° | 109.7° |
| C1 | S7 | C10 | O8 | 120.8° | 109.7° |
| C1 | S7 | O9 | O8 | 120.7° | 114.3° |
| C1 | S7 | C10 | H101 | 180.0° | 60.0° |
| C1 | S7 | C10 | H102 | 54.8° | 59.9° |
| C1 | S7 | C10 | H103 | 54.8° | 180.0° |
| C10 | S7 | O9 | O8 | 120.2° | 135.8° |
| S7 | C10 | H101 | H102 | 125.3° | 120.0° |
| S7 | C10 | H101 | H103 | 125.2° | 120.0° |
| S7 | C10 | H102 | H103 | 118.3° | 120.0° |
| O9 | S7 | C10 | H101 | 60.2° | 49.7° |
| O9 | S7 | C10 | H102 | 174.5° | 169.7° |
| O9 | S7 | C10 | H103 | 65.0° | 70.3° |
| O8 | S7 | C10 | H101 | 59.2° | 169.7° |
| O8 | S7 | C10 | H102 | 66.0° | 49.7° |
| O8 | S7 | C10 | H103 | 175.5° | 70.3° |
| H101 | C10 | H102 | H103 | 118.3° | 120.0° |
