MH5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.33Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C7 | sing | 1.40Å | 1.40Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.51Å | |
| C13 | O1 | doub | 1.21Å | 1.27Å | |
| C13 | O2 | sing | 1.35Å | 1.26Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 112.6° | 114.9° |
| C4 | C3 | C2 | 113.4° | 114.9° |
| C3 | C4 | H2 | 123.7° | 122.5° |
| C4 | C3 | H13 | 123.3° | 122.6° |
| C4 | C5 | C6 | 128.6° | 125.2° |
| C4 | C5 | S1 | 110.5° | 109.6° |
| C5 | C4 | H2 | 123.7° | 122.5° |
| C3 | C2 | C1 | 128.7° | 125.2° |
| C3 | C2 | S1 | 109.9° | 109.6° |
| C2 | C3 | H13 | 123.3° | 122.5° |
| C6 | C5 | S1 | 120.9° | 125.2° |
| C5 | C6 | N1 | 110.0° | 109.5° |
| C5 | C6 | H5 | 109.4° | 109.5° |
| C5 | C6 | H6 | 109.3° | 109.4° |
| C5 | S1 | C2 | 92.2° | 91.0° |
| C6 | N1 | C7 | 127.1° | 120.0° |
| C6 | N1 | H1 | 104.9° | 120.0° |
| N1 | C6 | H5 | 109.4° | 109.5° |
| N1 | C6 | H6 | 109.3° | 109.4° |
| N1 | C7 | C8 | 117.5° | 120.0° |
| N1 | C7 | C12 | 121.9° | 120.0° |
| C7 | N1 | H1 | 104.9° | 120.0° |
| C1 | C2 | S1 | 121.3° | 125.2° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C7 | C8 | C9 | 119.0° | 120.3° |
| C8 | C7 | C12 | 120.5° | 120.0° |
| C7 | C8 | H7 | 120.5° | 119.9° |
| C8 | C9 | C10 | 120.8° | 120.2° |
| C9 | C8 | H7 | 120.5° | 119.9° |
| C8 | C9 | H15 | 119.6° | 119.9° |
| C7 | C12 | C11 | 120.0° | 119.8° |
| C7 | C12 | H16 | 120.0° | 120.1° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| C10 | C9 | H15 | 119.6° | 119.9° |
| C12 | C11 | C10 | 119.2° | 119.8° |
| C12 | C11 | C13 | 122.1° | 120.1° |
| C11 | C12 | H16 | 120.0° | 120.2° |
| C10 | C11 | C13 | 118.7° | 120.1° |
| C11 | C10 | H8 | 119.7° | 119.9° |
| C11 | C13 | O1 | 119.5° | 120.0° |
| C11 | C13 | O2 | 116.2° | 120.1° |
| O1 | C13 | O2 | 124.3° | 119.9° |
| C13 | O2 | H17 | 109.5° | 117.1° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C4 | C3 | C2 | H13 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 172.4° | 179.9° |
| C3 | C4 | C5 | S1 | 5.5° | 0.0° |
| C4 | C3 | C2 | C1 | 166.0° | 179.9° |
| C4 | C3 | C2 | S1 | 12.4° | 0.1° |
| C5 | C4 | C3 | C2 | 11.8° | 0.0° |
| C4 | C5 | C6 | S1 | 177.6° | 179.9° |
| C4 | C5 | C6 | N1 | 83.1° | 89.9° |
| C4 | C5 | S1 | C2 | 1.2° | 0.1° |
| C4 | C5 | C6 | H5 | 37.0° | 30.1° |
| C4 | C5 | C6 | H6 | 156.8° | 150.1° |
| C5 | C4 | C3 | H13 | 168.2° | 179.9° |
| C3 | C2 | S1 | C5 | 7.8° | 0.1° |
| C3 | C2 | C1 | S1 | 178.2° | 179.9° |
| C2 | C3 | C4 | H2 | 168.2° | 179.8° |
| C3 | C2 | C1 | H9 | 178.2° | 179.9° |
| C3 | C2 | C1 | H10 | 61.8° | 59.9° |
| C3 | C2 | C1 | H11 | 58.1° | 60.1° |
| C5 | C6 | N1 | H5 | 120.1° | 120.0° |
| C5 | C6 | N1 | H6 | 120.1° | 120.0° |
| C5 | C6 | N1 | C7 | 77.1° | 180.0° |
| C6 | C5 | S1 | C2 | 179.3° | 179.9° |
| C5 | C6 | N1 | H1 | 45.2° | 0.3° |
| C6 | C5 | C4 | H2 | 7.6° | 0.2° |
| C5 | C6 | H5 | H6 | 119.8° | 120.0° |
| S1 | C5 | C6 | N1 | 99.2° | 89.9° |
| C5 | S1 | C2 | C1 | 170.7° | 180.0° |
| S1 | C5 | C4 | H2 | 174.5° | 179.7° |
| S1 | C5 | C6 | H5 | 140.7° | 150.1° |
| S1 | C5 | C6 | H6 | 20.8° | 30.0° |
| C6 | N1 | C7 | H1 | 122.3° | 179.7° |
| C6 | N1 | C7 | C8 | 177.6° | 0.1° |
| C6 | N1 | C7 | C12 | 2.3° | 179.7° |
| N1 | C6 | H5 | H6 | 119.8° | 120.0° |
| N1 | C7 | C8 | C12 | 179.9° | 179.8° |
| N1 | C7 | C8 | C9 | 178.4° | 180.0° |
| N1 | C7 | C12 | C11 | 179.9° | 180.0° |
| C7 | N1 | C6 | H5 | 162.8° | 60.0° |
| C7 | N1 | C6 | H6 | 42.9° | 60.1° |
| N1 | C7 | C8 | H7 | 1.6° | 0.0° |
| N1 | C7 | C12 | H16 | 0.1° | 0.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 14.0° | 0.1° |
| S1 | C2 | C1 | H9 | 0.0° | 0.1° |
| S1 | C2 | C1 | H10 | 120.0° | 120.0° |
| S1 | C2 | C1 | H11 | 120.0° | 120.0° |
| S1 | C2 | C3 | H13 | 167.7° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.8° | 0.1° |
| C8 | C7 | C12 | C11 | 0.2° | 0.3° |
| C8 | C7 | N1 | H1 | 55.3° | 179.8° |
| C7 | C8 | C9 | H15 | 178.2° | 180.0° |
| C8 | C7 | C12 | H16 | 179.8° | 179.8° |
| C9 | C8 | C7 | C12 | 1.5° | 0.2° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.3° |
| C8 | C9 | C10 | H8 | 179.5° | 180.0° |
| C7 | C12 | C11 | H16 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 1.5° | 0.0° |
| C7 | C12 | C11 | C13 | 179.1° | 179.9° |
| C12 | C7 | N1 | H1 | 124.6° | 0.0° |
| C12 | C7 | C8 | H7 | 178.5° | 179.7° |
| C9 | C10 | C11 | C12 | 1.1° | 0.3° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | C13 | 178.8° | 179.6° |
| C10 | C9 | C8 | H7 | 178.1° | 180.0° |
| C12 | C11 | C10 | C13 | 177.7° | 179.9° |
| C12 | C11 | C13 | O1 | 7.3° | 0.1° |
| C12 | C11 | C13 | O2 | 170.6° | 180.0° |
| C12 | C11 | C10 | H8 | 178.8° | 179.9° |
| C10 | C11 | C13 | O1 | 175.1° | 180.0° |
| C10 | C11 | C13 | O2 | 7.0° | 0.1° |
| C11 | C10 | C9 | H15 | 179.5° | 179.8° |
| C10 | C11 | C12 | H16 | 178.5° | 180.0° |
| C11 | C13 | O1 | O2 | 177.7° | 180.0° |
| C13 | C11 | C10 | H8 | 1.1° | 0.0° |
| C13 | C11 | C12 | H16 | 0.9° | 0.1° |
| C11 | C13 | O2 | H17 | 177.8° | 180.0° |
| O1 | C13 | O2 | H17 | 0.0° | 0.1° |
| H1 | N1 | C6 | H5 | 74.9° | 119.7° |
| H1 | N1 | C6 | H6 | 165.2° | 120.2° |
| H2 | C4 | C3 | H13 | 11.8° | 0.3° |
| H7 | C8 | C9 | H15 | 1.8° | 0.0° |
| H8 | C10 | C9 | H15 | 0.5° | 0.1° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
