MHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.76Å | |
| C3 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| N10 | S7 | sing | 1.66Å | 1.66Å | |
| O9 | S7 | doub | 1.42Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| S7 | O8 | doub | 1.42Å | 1.54Å | |
| C14 | C13 | sing | 1.36Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | C5 | 116.2° | 121.0° |
| C6 | C1 | C2 | 126.1° | 119.7° |
| C6 | C1 | H1 | 117.0° | 120.2° |
| C1 | C6 | H4 | 121.9° | 119.5° |
| C6 | C5 | C4 | 117.3° | 121.0° |
| C6 | C5 | H3 | 121.3° | 119.5° |
| C5 | C6 | H4 | 121.9° | 119.5° |
| C1 | C2 | C11 | 122.8° | 121.3° |
| C1 | C2 | C3 | 117.6° | 119.3° |
| C2 | C1 | H1 | 116.9° | 120.1° |
| C5 | C4 | C3 | 125.7° | 119.6° |
| C5 | C4 | S7 | 116.2° | 120.2° |
| C4 | C5 | H3 | 121.4° | 119.5° |
| C11 | C2 | C3 | 119.4° | 119.4° |
| C2 | C11 | C12 | 121.9° | 119.7° |
| C2 | C11 | H2 | 119.1° | 120.2° |
| C2 | C3 | C4 | 116.8° | 119.4° |
| C2 | C3 | C14 | 119.2° | 119.3° |
| C11 | C12 | C13 | 120.3° | 121.0° |
| C12 | C11 | H2 | 119.0° | 120.1° |
| C11 | C12 | H9 | 119.9° | 119.6° |
| C3 | C4 | S7 | 118.0° | 120.2° |
| C4 | C3 | C14 | 123.8° | 121.3° |
| C4 | S7 | N10 | 111.6° | 107.2° |
| C4 | S7 | O9 | 104.3° | 106.5° |
| C4 | S7 | O8 | 110.1° | 106.4° |
| C3 | C14 | C13 | 123.2° | 119.6° |
| C3 | C14 | H7 | 118.4° | 120.2° |
| N10 | S7 | O9 | 113.5° | 106.4° |
| N10 | S7 | O8 | 103.7° | 106.4° |
| S7 | N10 | H5 | 109.5° | 120.0° |
| S7 | N10 | H6 | 109.4° | 120.0° |
| O9 | S7 | O8 | 113.8° | 123.2° |
| C12 | C13 | C14 | 116.0° | 121.0° |
| C12 | C13 | H8 | 122.0° | 119.6° |
| C13 | C12 | H9 | 119.9° | 119.5° |
| C13 | C14 | H7 | 118.4° | 120.2° |
| C14 | C13 | H8 | 122.0° | 119.5° |
| H5 | N10 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | C5 | H4 | 180.0° | 179.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 1.6° | 0.6° |
| C6 | C1 | C2 | C11 | 179.3° | 179.8° |
| C6 | C1 | C2 | C3 | 4.6° | 0.3° |
| C1 | C6 | C5 | H3 | 178.4° | 179.7° |
| C5 | C6 | C1 | C2 | 5.9° | 0.6° |
| C6 | C5 | C4 | H3 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 3.8° | 0.3° |
| C6 | C5 | C4 | S7 | 178.8° | 179.7° |
| C5 | C6 | C1 | H1 | 174.1° | 179.7° |
| C1 | C2 | C11 | C3 | 174.7° | 179.9° |
| C1 | C2 | C11 | C12 | 176.1° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C1 | C2 | C3 | C14 | 174.7° | 180.0° |
| C1 | C2 | C11 | H2 | 3.9° | 0.1° |
| C2 | C1 | C6 | H4 | 174.0° | 180.0° |
| C5 | C4 | C3 | C2 | 5.2° | 0.0° |
| C5 | C4 | C3 | S7 | 174.9° | 180.0° |
| C5 | C4 | C3 | C14 | 178.6° | 180.0° |
| C5 | C4 | S7 | N10 | 10.8° | 115.0° |
| C5 | C4 | S7 | O9 | 112.1° | 131.5° |
| C5 | C4 | S7 | O8 | 125.4° | 1.5° |
| C4 | C5 | C6 | H4 | 178.4° | 180.0° |
| C2 | C11 | C12 | H2 | 180.0° | 179.9° |
| C11 | C2 | C3 | C4 | 173.9° | 180.0° |
| C11 | C2 | C3 | C14 | 0.3° | 0.1° |
| C2 | C11 | C12 | C13 | 0.9° | 0.1° |
| C11 | C2 | C1 | H1 | 0.7° | 0.1° |
| C2 | C11 | C12 | H9 | 179.1° | 180.0° |
| C3 | C2 | C11 | C12 | 1.5° | 0.1° |
| C2 | C3 | C4 | C14 | 173.4° | 179.9° |
| C2 | C3 | C4 | S7 | 179.9° | 180.0° |
| C2 | C3 | C14 | C13 | 2.6° | 0.1° |
| C3 | C2 | C1 | H1 | 175.4° | 180.0° |
| C3 | C2 | C11 | H2 | 178.5° | 180.0° |
| C2 | C3 | C14 | H7 | 177.4° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.3° | 0.0° |
| C11 | C12 | C13 | H8 | 178.7° | 180.0° |
| C3 | C4 | S7 | N10 | 173.8° | 65.0° |
| C3 | C4 | S7 | O9 | 63.2° | 48.5° |
| C3 | C4 | S7 | O8 | 59.3° | 178.5° |
| C4 | C3 | C14 | C13 | 175.8° | 180.0° |
| C3 | C4 | C5 | H3 | 176.1° | 180.0° |
| C4 | C3 | C14 | H7 | 4.2° | 0.1° |
| S7 | C4 | C3 | C14 | 6.5° | 0.0° |
| C4 | S7 | N10 | O9 | 117.5° | 113.6° |
| C4 | S7 | N10 | O8 | 118.5° | 113.5° |
| C4 | S7 | O9 | O8 | 120.1° | 123.0° |
| S7 | C4 | C5 | H3 | 1.2° | 0.0° |
| C4 | S7 | N10 | H5 | 180.0° | 150.0° |
| C4 | S7 | N10 | H6 | 60.0° | 30.0° |
| C3 | C14 | C13 | C12 | 3.1° | 0.0° |
| C3 | C14 | C13 | H7 | 180.0° | 179.9° |
| C3 | C14 | C13 | H8 | 176.9° | 180.0° |
| N10 | S7 | O9 | O8 | 118.2° | 122.9° |
| S7 | N10 | H5 | H6 | 120.0° | 180.0° |
| O9 | S7 | N10 | H5 | 62.4° | 36.4° |
| O9 | S7 | N10 | H6 | 57.5° | 143.6° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | H2 | 179.1° | 180.0° |
| C12 | C13 | C14 | H7 | 176.9° | 180.0° |
| O8 | S7 | N10 | H5 | 61.5° | 96.5° |
| O8 | S7 | N10 | H6 | 178.5° | 83.5° |
| C14 | C13 | C12 | H9 | 178.7° | 180.0° |
| H1 | C1 | C6 | H4 | 5.9° | 0.3° |
| H2 | C11 | C12 | H9 | 0.9° | 0.1° |
| H3 | C5 | C6 | H4 | 1.6° | 0.3° |
| H7 | C14 | C13 | H8 | 3.1° | 0.0° |
| H8 | C13 | C12 | H9 | 1.3° | 0.0° |
