UHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.48Å | 1.50Å | |
| C10 | O1 | sing | 1.36Å | 1.37Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.46Å | 1.45Å | |
| O1 | C11 | sing | 1.43Å | 1.44Å | |
| C3 | N1 | doub | 1.30Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | N2 | trip | 1.14Å | 1.14Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| N1 | S | sing | 1.70Å | 1.67Å | Aromatic |
| C2 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | S | sing | 1.72Å | 1.69Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.3° | 120.3° |
| C7 | C8 | C9 | 120.4° | 120.4° |
| C8 | C7 | H3 | 119.8° | 119.8° |
| C7 | C8 | H4 | 119.8° | 119.9° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C6 | C7 | H3 | 119.8° | 119.9° |
| C8 | C9 | C10 | 119.3° | 120.1° |
| C9 | C8 | H4 | 119.8° | 119.8° |
| C8 | C9 | H7 | 120.4° | 120.0° |
| C6 | C5 | C10 | 118.2° | 119.6° |
| C6 | C5 | C | 115.5° | 120.2° |
| C5 | C6 | H2 | 119.8° | 120.1° |
| C9 | C10 | C5 | 120.9° | 119.7° |
| C9 | C10 | O1 | 122.2° | 120.1° |
| C10 | C9 | H7 | 120.3° | 119.9° |
| C10 | C5 | C | 125.6° | 120.2° |
| C5 | C10 | O1 | 116.7° | 120.2° |
| C5 | C | O | 120.4° | 120.0° |
| C5 | C | N | 117.4° | 120.1° |
| C10 | O1 | C11 | 118.0° | 117.0° |
| O | C | N | 122.3° | 119.9° |
| C | N | C1 | 121.3° | 120.0° |
| C | N | H8 | 119.3° | 120.0° |
| N | C1 | C2 | 112.5° | 109.5° |
| C1 | N | H8 | 119.4° | 120.0° |
| N | C1 | H9 | 108.7° | 109.5° |
| N | C1 | H10 | 108.7° | 109.4° |
| O1 | C11 | C12 | 115.2° | 109.5° |
| O1 | C11 | H5 | 108.0° | 109.5° |
| O1 | C11 | H6 | 108.0° | 109.5° |
| N1 | C3 | C2 | 115.4° | 116.9° |
| C3 | N1 | S | 109.5° | 107.2° |
| N1 | C3 | H11 | 122.3° | 121.6° |
| C3 | C2 | C1 | 122.8° | 122.6° |
| C3 | C2 | C4 | 110.7° | 114.7° |
| C2 | C3 | H11 | 122.3° | 121.5° |
| C11 | C12 | N2 | 177.5° | 180.0° |
| C12 | C11 | H5 | 108.0° | 109.5° |
| C12 | C11 | H6 | 108.0° | 109.4° |
| C1 | C2 | C4 | 126.4° | 122.7° |
| C2 | C1 | H9 | 108.7° | 109.5° |
| C2 | C1 | H10 | 108.7° | 109.5° |
| N1 | S | C4 | 94.2° | 95.7° |
| C2 | C4 | S | 110.1° | 105.5° |
| C2 | C4 | H1 | 124.9° | 127.2° |
| S | C4 | H1 | 124.9° | 127.3° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.1° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C8 | C7 | C6 | H2 | 179.3° | 180.0° |
| C7 | C8 | C9 | H7 | 179.1° | 180.0° |
| C6 | C7 | C8 | C9 | 3.5° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 4.6° | 0.0° |
| C7 | C6 | C5 | C | 166.3° | 179.7° |
| C6 | C7 | C8 | H4 | 176.5° | 179.9° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 4.7° | 0.0° |
| C8 | C9 | C10 | O1 | 169.7° | 179.7° |
| C9 | C8 | C7 | H3 | 176.5° | 180.0° |
| C6 | C5 | C10 | C9 | 7.4° | 0.0° |
| C6 | C5 | C10 | C | 169.9° | 179.7° |
| C6 | C5 | C10 | O1 | 167.3° | 179.7° |
| C6 | C5 | C | O | 78.9° | 179.8° |
| C6 | C5 | C | N | 101.8° | 0.3° |
| C5 | C6 | C7 | H3 | 179.3° | 180.0° |
| C9 | C10 | C5 | O1 | 174.7° | 179.7° |
| C9 | C10 | C5 | C | 162.5° | 179.7° |
| C9 | C10 | O1 | C11 | 102.4° | 0.3° |
| C10 | C9 | C8 | H4 | 179.2° | 179.9° |
| C10 | C5 | C | O | 91.3° | 0.0° |
| C10 | C5 | C | N | 88.0° | 180.0° |
| C5 | C10 | O1 | C11 | 72.2° | 180.0° |
| C10 | C5 | C6 | H2 | 175.4° | 180.0° |
| C5 | C10 | C9 | H7 | 175.3° | 180.0° |
| C | C5 | C10 | O1 | 22.8° | 0.0° |
| C5 | C | O | N | 179.3° | 180.0° |
| C5 | C | N | C1 | 165.6° | 180.0° |
| C | C5 | C6 | H2 | 13.7° | 0.3° |
| C5 | C | N | H8 | 14.4° | 0.0° |
| C10 | O1 | C11 | C12 | 100.0° | 179.9° |
| C10 | O1 | C11 | H5 | 139.2° | 60.0° |
| C10 | O1 | C11 | H6 | 20.9° | 60.0° |
| O1 | C10 | C9 | H7 | 10.3° | 0.3° |
| O | C | N | C1 | 13.7° | 0.0° |
| O | C | N | H8 | 166.3° | 179.9° |
| C | N | C1 | H8 | 180.0° | 179.9° |
| C | N | C1 | C2 | 175.2° | 180.0° |
| C | N | C1 | H9 | 54.7° | 59.9° |
| C | N | C1 | H10 | 64.3° | 60.0° |
| N | C1 | C2 | C3 | 49.8° | 90.0° |
| N | C1 | C2 | H9 | 120.5° | 120.0° |
| N | C1 | C2 | H10 | 120.5° | 120.0° |
| N | C1 | C2 | C4 | 132.5° | 90.0° |
| N | C1 | H9 | H10 | 118.6° | 119.9° |
| O1 | C11 | C12 | H5 | 120.9° | 120.0° |
| O1 | C11 | C12 | H6 | 120.8° | 120.0° |
| O1 | C11 | C12 | N2 | 166.0° | 60.8° |
| O1 | C11 | H5 | H6 | 117.4° | 120.0° |
| N1 | C3 | C2 | H11 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 177.5° | 180.0° |
| N1 | C3 | C2 | C4 | 0.5° | 0.0° |
| C3 | N1 | S | C4 | 0.2° | 0.0° |
| C3 | C2 | C1 | C4 | 177.7° | 179.9° |
| C2 | C3 | N1 | S | 0.4° | 0.0° |
| C3 | C2 | C4 | S | 0.3° | 0.0° |
| C3 | C2 | C4 | H1 | 179.7° | 179.9° |
| C3 | C2 | C1 | H9 | 170.3° | 150.0° |
| C3 | C2 | C1 | H10 | 70.7° | 30.0° |
| C12 | C11 | H5 | H6 | 117.4° | 120.0° |
| N2 | C12 | C11 | H5 | 73.2° | 59.2° |
| N2 | C12 | C11 | H6 | 45.1° | 179.2° |
| C1 | C2 | C4 | S | 177.6° | 180.0° |
| C1 | C2 | C4 | H1 | 2.4° | 0.1° |
| C2 | C1 | N | H8 | 4.8° | 0.0° |
| C2 | C1 | H9 | H10 | 118.6° | 120.0° |
| C1 | C2 | C3 | H11 | 2.5° | 0.1° |
| N1 | S | C4 | C2 | 0.1° | 0.0° |
| N1 | S | C4 | H1 | 179.9° | 179.9° |
| S | N1 | C3 | H11 | 179.6° | 180.0° |
| C2 | C4 | S | H1 | 180.0° | 179.9° |
| C4 | C2 | C1 | H9 | 12.1° | 30.0° |
| C4 | C2 | C1 | H10 | 107.0° | 150.0° |
| C4 | C2 | C3 | H11 | 179.5° | 180.0° |
| H2 | C6 | C7 | H3 | 0.7° | 0.0° |
| H3 | C7 | C8 | H4 | 3.5° | 0.0° |
| H4 | C8 | C9 | H7 | 0.9° | 0.0° |
| H8 | N | C1 | H9 | 125.3° | 120.0° |
| H8 | N | C1 | H10 | 115.7° | 120.0° |
