MUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.42Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | S11 | sing | 1.76Å | 1.76Å | |
| N14 | S11 | sing | 1.66Å | 1.67Å | |
| O13 | S11 | doub | 1.42Å | 1.48Å | |
| S11 | O12 | doub | 1.42Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| N14 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 122.8° | 121.0° |
| C1 | C2 | C3 | 117.1° | 121.0° |
| C2 | C1 | H1 | 118.6° | 119.5° |
| C1 | C2 | H2 | 121.5° | 119.5° |
| C1 | C10 | C9 | 117.8° | 119.7° |
| C10 | C1 | H1 | 118.6° | 119.5° |
| C1 | C10 | H9 | 121.1° | 120.2° |
| C2 | C3 | C4 | 121.7° | 119.7° |
| C3 | C2 | H2 | 121.4° | 119.5° |
| C2 | C3 | H6 | 119.2° | 120.2° |
| C10 | C9 | C4 | 121.0° | 119.3° |
| C10 | C9 | C8 | 116.5° | 121.3° |
| C9 | C10 | H9 | 121.1° | 120.1° |
| C3 | C4 | C9 | 119.4° | 119.4° |
| C3 | C4 | C5 | 124.4° | 121.3° |
| C4 | C3 | H6 | 119.1° | 120.1° |
| C4 | C9 | C8 | 122.3° | 119.4° |
| C9 | C4 | C5 | 116.2° | 119.3° |
| C9 | C8 | C7 | 122.4° | 119.6° |
| C9 | C8 | H5 | 118.8° | 120.2° |
| C4 | C5 | C6 | 122.6° | 119.6° |
| C4 | C5 | H3 | 118.7° | 120.1° |
| C8 | C7 | C6 | 113.6° | 121.0° |
| C8 | C7 | H4 | 123.2° | 119.5° |
| C7 | C8 | H5 | 118.8° | 120.2° |
| C5 | C6 | C7 | 122.8° | 121.0° |
| C5 | C6 | S11 | 117.0° | 119.5° |
| C6 | C5 | H3 | 118.7° | 120.2° |
| C7 | C6 | S11 | 120.2° | 119.6° |
| C6 | C7 | H4 | 123.2° | 119.5° |
| C6 | S11 | N14 | 107.9° | 107.2° |
| C6 | S11 | O13 | 104.4° | 106.4° |
| C6 | S11 | O12 | 107.0° | 106.4° |
| N14 | S11 | O13 | 108.2° | 106.4° |
| N14 | S11 | O12 | 110.9° | 106.4° |
| S11 | N14 | H7 | 109.5° | 120.0° |
| S11 | N14 | H8 | 109.5° | 119.9° |
| O13 | S11 | O12 | 117.8° | 123.2° |
| H7 | N14 | H8 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C10 | C9 | 5.1° | 0.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H6 | 179.3° | 180.0° |
| C2 | C1 | C10 | H9 | 174.9° | 179.9° |
| C10 | C1 | C2 | C3 | 3.7° | 0.0° |
| C1 | C10 | C9 | H9 | 180.0° | 179.9° |
| C1 | C10 | C9 | C4 | 3.6° | 0.0° |
| C1 | C10 | C9 | C8 | 179.9° | 180.0° |
| C10 | C1 | C2 | H2 | 176.3° | 179.9° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C9 | 0.7° | 0.0° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C3 | C2 | C1 | H1 | 176.3° | 179.8° |
| C10 | C9 | C4 | C3 | 0.8° | 0.0° |
| C10 | C9 | C4 | C8 | 176.3° | 179.9° |
| C10 | C9 | C4 | C5 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C9 | C10 | C1 | H1 | 174.9° | 179.7° |
| C10 | C9 | C8 | H5 | 0.1° | 0.1° |
| C3 | C4 | C9 | C5 | 179.3° | 180.0° |
| C3 | C4 | C9 | C8 | 177.1° | 180.0° |
| C3 | C4 | C5 | C6 | 178.4° | 180.0° |
| C4 | C3 | C2 | H2 | 179.3° | 180.0° |
| C3 | C4 | C5 | H3 | 1.6° | 0.1° |
| C4 | C9 | C8 | C7 | 3.6° | 0.0° |
| C9 | C4 | C5 | C6 | 2.4° | 0.0° |
| C9 | C4 | C5 | H3 | 177.6° | 180.0° |
| C4 | C9 | C8 | H5 | 176.4° | 180.0° |
| C9 | C4 | C3 | H6 | 179.3° | 180.0° |
| C4 | C9 | C10 | H9 | 176.4° | 180.0° |
| C8 | C9 | C4 | C5 | 3.6° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.9° | 0.0° |
| C9 | C8 | C7 | H4 | 178.1° | 180.0° |
| C8 | C9 | C10 | H9 | 0.1° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.0° | 0.1° |
| C4 | C5 | C6 | S11 | 179.4° | 180.0° |
| C5 | C4 | C3 | H6 | 1.5° | 0.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | S11 | 179.7° | 180.0° |
| C5 | C6 | C7 | S11 | 179.6° | 179.9° |
| C5 | C6 | S11 | N14 | 124.7° | 90.0° |
| C5 | C6 | S11 | O13 | 9.7° | 156.5° |
| C5 | C6 | S11 | O12 | 115.9° | 23.5° |
| C5 | C6 | C7 | H4 | 179.3° | 179.9° |
| C7 | C6 | S11 | N14 | 54.9° | 90.0° |
| C7 | C6 | S11 | O13 | 169.9° | 23.5° |
| C7 | C6 | S11 | O12 | 64.4° | 156.4° |
| C7 | C6 | C5 | H3 | 179.0° | 180.0° |
| C6 | C7 | C8 | H5 | 178.1° | 180.0° |
| C6 | S11 | N14 | O13 | 112.4° | 113.5° |
| C6 | S11 | N14 | O12 | 116.9° | 113.6° |
| C6 | S11 | O13 | O12 | 118.5° | 123.0° |
| S11 | C6 | C5 | H3 | 0.6° | 0.1° |
| S11 | C6 | C7 | H4 | 0.3° | 0.0° |
| C6 | S11 | N14 | H7 | 180.0° | 0.0° |
| C6 | S11 | N14 | H8 | 60.0° | 180.0° |
| N14 | S11 | O13 | O12 | 126.7° | 123.0° |
| S11 | N14 | H7 | H8 | 120.0° | 180.0° |
| O13 | S11 | N14 | H7 | 67.5° | 113.6° |
| O13 | S11 | N14 | H8 | 52.4° | 66.5° |
| O12 | S11 | N14 | H7 | 63.1° | 113.5° |
| O12 | S11 | N14 | H8 | 176.9° | 66.4° |
| H1 | C1 | C2 | H2 | 3.7° | 0.3° |
| H1 | C1 | C10 | H9 | 5.1° | 0.2° |
| H2 | C2 | C3 | H6 | 0.7° | 0.1° |
| H4 | C7 | C8 | H5 | 1.9° | 0.1° |
