S3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C1 | sing | 1.48Å | 1.43Å | |
| C9 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.44Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C | N | sing | 1.47Å | 1.46Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | O | sing | 1.43Å | 1.41Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C7 | C6 | C5 | 121.4° | 119.9° |
| C7 | C6 | H3 | 119.3° | 120.1° |
| C6 | C7 | H4 | 119.8° | 120.0° |
| C7 | C8 | C9 | 118.8° | 120.3° |
| C8 | C7 | H4 | 119.8° | 119.9° |
| C7 | C8 | H5 | 120.6° | 119.9° |
| C6 | C5 | C10 | 116.5° | 119.7° |
| C6 | C5 | C1 | 128.8° | 120.1° |
| C5 | C6 | H3 | 119.3° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.1° |
| C9 | C8 | H5 | 120.6° | 119.8° |
| C8 | C9 | H12 | 119.6° | 120.0° |
| C10 | C5 | C1 | 113.3° | 120.2° |
| C5 | C10 | C9 | 122.2° | 119.9° |
| C5 | C10 | H6 | 118.9° | 120.0° |
| C5 | C1 | C2 | 123.3° | 126.3° |
| C5 | C1 | N | 132.1° | 126.4° |
| C9 | C10 | H6 | 118.9° | 120.1° |
| C10 | C9 | H12 | 119.6° | 120.0° |
| C2 | C1 | N | 103.8° | 107.4° |
| C1 | C2 | C3 | 107.3° | 107.8° |
| C1 | C2 | H11 | 126.4° | 126.1° |
| C1 | N | C | 128.1° | 126.1° |
| C1 | N | N1 | 113.4° | 107.7° |
| C2 | C3 | N1 | 108.9° | 108.6° |
| C2 | C3 | C4 | 129.7° | 125.7° |
| C3 | C2 | H11 | 126.4° | 126.0° |
| C | N | N1 | 118.6° | 126.1° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.4° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| N | N1 | C3 | 106.7° | 108.6° |
| N1 | C3 | C4 | 121.3° | 125.7° |
| C3 | C4 | O | 109.2° | 109.5° |
| C3 | C4 | H1 | 109.5° | 109.4° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| O | C4 | H1 | 109.5° | 109.5° |
| O | C4 | H2 | 109.5° | 109.5° |
| C4 | O | H10 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C6 | C5 | C10 | 0.7° | 0.0° |
| C7 | C6 | C5 | C1 | 165.7° | 179.7° |
| C6 | C7 | C8 | H5 | 179.5° | 180.0° |
| C8 | C7 | C6 | C5 | 1.4° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C7 | C6 | H3 | 178.6° | 180.0° |
| C7 | C8 | C9 | H12 | 179.1° | 180.0° |
| C6 | C5 | C10 | C1 | 167.3° | 179.7° |
| C6 | C5 | C10 | C9 | 0.7° | 0.0° |
| C6 | C5 | C1 | C2 | 136.2° | 159.1° |
| C6 | C5 | C1 | N | 31.5° | 21.0° |
| C5 | C6 | C7 | H4 | 178.6° | 180.0° |
| C6 | C5 | C10 | H6 | 179.3° | 179.7° |
| C8 | C9 | C10 | C5 | 1.6° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 179.5° | 179.9° |
| C8 | C9 | C10 | H6 | 178.4° | 179.7° |
| C5 | C10 | C9 | H6 | 180.0° | 179.8° |
| C10 | C5 | C1 | C2 | 58.5° | 20.6° |
| C10 | C5 | C1 | N | 133.8° | 159.4° |
| C10 | C5 | C6 | H3 | 179.3° | 180.0° |
| C5 | C10 | C9 | H12 | 178.4° | 179.9° |
| C1 | C5 | C10 | C9 | 166.5° | 179.7° |
| C5 | C1 | C2 | N | 170.6° | 179.9° |
| C5 | C1 | C2 | C3 | 170.7° | 180.0° |
| C5 | C1 | N | C | 10.7° | 0.1° |
| C5 | C1 | N | N1 | 170.3° | 180.0° |
| C1 | C5 | C6 | H3 | 14.3° | 0.3° |
| C1 | C5 | C10 | H6 | 13.4° | 0.1° |
| C5 | C1 | C2 | H11 | 9.2° | 0.0° |
| C10 | C9 | C8 | H5 | 179.1° | 180.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C2 | C1 | N | C | 179.8° | 180.0° |
| C2 | C1 | N | N1 | 0.9° | 0.0° |
| C1 | C2 | C3 | N1 | 0.6° | 0.0° |
| C1 | C2 | C3 | C4 | 175.5° | 180.0° |
| N | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N | C | N1 | 178.9° | 180.0° |
| C1 | N | N1 | C3 | 1.3° | 0.0° |
| C1 | N | C | H7 | 178.9° | 84.2° |
| C1 | N | C | H8 | 58.9° | 35.7° |
| C1 | N | C | H9 | 61.1° | 155.8° |
| N | C1 | C2 | H11 | 179.9° | 180.0° |
| C2 | C3 | N1 | N | 1.1° | 0.0° |
| C2 | C3 | N1 | C4 | 176.5° | 180.0° |
| C2 | C3 | C4 | O | 66.6° | 0.0° |
| C2 | C3 | C4 | H1 | 173.4° | 120.0° |
| C2 | C3 | C4 | H2 | 53.3° | 120.0° |
| C | N | N1 | C3 | 179.6° | 180.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | N1 | C3 | C4 | 175.3° | 180.0° |
| N1 | N | C | H7 | 0.0° | 95.8° |
| N1 | N | C | H8 | 120.0° | 144.3° |
| N1 | N | C | H9 | 120.0° | 24.2° |
| N1 | C3 | C4 | O | 117.7° | 180.0° |
| N1 | C3 | C4 | H1 | 2.3° | 60.0° |
| N1 | C3 | C4 | H2 | 122.4° | 60.0° |
| N1 | C3 | C2 | H11 | 179.4° | 180.0° |
| C3 | C4 | O | H1 | 119.9° | 120.0° |
| C3 | C4 | O | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H2 | 120.1° | 120.0° |
| C3 | C4 | O | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | H11 | 4.5° | 0.0° |
| O | C4 | H1 | H2 | 120.1° | 120.0° |
| H1 | C4 | O | H10 | 60.1° | 60.0° |
| H2 | C4 | O | H10 | 60.0° | 60.0° |
| H3 | C6 | C7 | H4 | 1.4° | 0.0° |
| H4 | C7 | C8 | H5 | 0.5° | 0.0° |
| H5 | C8 | C9 | H12 | 0.9° | 0.0° |
| H6 | C10 | C9 | H12 | 1.6° | 0.3° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
