QHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | S1 | sing | 1.75Å | 1.80Å | |
| C13 | C9 | sing | 1.47Å | 1.54Å | |
| S1 | C11 | sing | 1.75Å | 1.80Å | |
| C9 | O1 | doub | 1.22Å | 1.38Å | |
| C9 | C10 | sing | 1.46Å | 1.51Å | |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C4 | sing | 1.51Å | 1.52Å | |
| C14 | O2 | sing | 1.43Å | 1.40Å | |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.48Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C15 | sing | 1.46Å | 1.48Å | |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C19 | sing | 1.47Å | 1.46Å | |
| N2 | C17 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| O2 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.5° | 120.5° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C7 | C6 | H3 | 119.8° | 119.8° |
| C6 | C7 | H4 | 120.0° | 120.0° |
| C6 | C5 | C12 | 119.4° | 120.6° |
| C6 | C5 | H2 | 120.3° | 119.7° |
| C5 | C6 | H3 | 119.8° | 119.7° |
| C7 | C8 | C13 | 120.7° | 120.1° |
| C8 | C7 | H4 | 120.1° | 119.9° |
| C7 | C8 | H5 | 119.6° | 120.0° |
| C5 | C12 | C13 | 121.1° | 118.9° |
| C5 | C12 | S1 | 116.5° | 118.6° |
| C12 | C5 | H2 | 120.3° | 119.7° |
| C8 | C13 | C12 | 118.5° | 119.9° |
| C8 | C13 | C9 | 118.4° | 118.8° |
| C13 | C8 | H5 | 119.6° | 120.0° |
| C13 | C12 | S1 | 122.5° | 122.5° |
| C12 | C13 | C9 | 123.1° | 121.3° |
| C12 | S1 | C11 | 106.9° | 102.8° |
| C13 | C9 | O1 | 120.2° | 119.5° |
| C13 | C9 | C10 | 122.2° | 120.9° |
| S1 | C11 | C10 | 121.4° | 122.5° |
| S1 | C11 | C4 | 116.0° | 118.6° |
| O1 | C9 | C10 | 117.5° | 119.6° |
| C9 | C10 | C11 | 123.8° | 121.4° |
| C9 | C10 | C1 | 118.8° | 118.8° |
| C10 | C11 | C4 | 122.5° | 118.9° |
| C11 | C10 | C1 | 117.4° | 119.8° |
| C11 | C4 | C14 | 119.5° | 119.6° |
| C11 | C4 | C3 | 118.4° | 120.8° |
| C10 | C1 | N1 | 119.0° | 120.1° |
| C10 | C1 | C2 | 119.5° | 120.0° |
| C4 | C14 | O2 | 110.4° | 109.5° |
| C14 | C4 | C3 | 122.1° | 119.6° |
| C4 | C14 | H16 | 109.3° | 109.4° |
| C4 | C14 | H17 | 109.2° | 109.5° |
| O2 | C14 | H16 | 109.2° | 109.5° |
| O2 | C14 | H17 | 109.2° | 109.5° |
| C14 | O2 | H26 | 109.5° | 114.0° |
| C4 | C3 | C2 | 122.3° | 120.6° |
| C4 | C3 | H13 | 118.9° | 119.7° |
| N1 | C1 | C2 | 121.5° | 120.0° |
| C1 | N1 | C15 | 119.5° | 120.0° |
| C1 | N1 | H1 | 106.9° | 120.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C1 | C2 | H14 | 120.1° | 120.0° |
| N1 | C15 | C16 | 109.1° | 109.5° |
| C15 | N1 | H1 | 106.9° | 120.0° |
| N1 | C15 | H6 | 109.5° | 109.5° |
| N1 | C15 | H7 | 109.6° | 109.5° |
| C2 | C3 | H13 | 118.8° | 119.7° |
| C3 | C2 | H14 | 120.1° | 120.0° |
| C15 | C16 | N2 | 109.0° | 109.5° |
| C16 | C15 | H6 | 109.6° | 109.5° |
| C16 | C15 | H7 | 109.6° | 109.5° |
| C15 | C16 | H19 | 109.6° | 109.5° |
| C15 | C16 | H20 | 109.6° | 109.5° |
| C16 | N2 | C19 | 111.0° | 111.0° |
| C16 | N2 | C17 | 111.1° | 111.0° |
| N2 | C16 | H19 | 109.6° | 109.5° |
| N2 | C16 | H20 | 109.6° | 109.4° |
| C19 | N2 | C17 | 110.5° | 111.0° |
| N2 | C19 | C20 | 108.9° | 109.5° |
| N2 | C19 | H24 | 109.6° | 109.4° |
| N2 | C19 | H25 | 109.7° | 109.5° |
| N2 | C17 | C18 | 111.2° | 109.5° |
| N2 | C17 | H8 | 109.0° | 109.5° |
| N2 | C17 | H9 | 109.0° | 109.4° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C19 | C20 | H11 | 109.5° | 109.5° |
| C19 | C20 | H12 | 109.5° | 109.4° |
| C20 | C19 | H24 | 109.6° | 109.5° |
| C20 | C19 | H25 | 109.6° | 109.5° |
| C18 | C17 | H8 | 109.0° | 109.5° |
| C18 | C17 | H9 | 109.1° | 109.5° |
| C17 | C18 | H21 | 109.5° | 109.5° |
| C17 | C18 | H22 | 109.5° | 109.5° |
| C17 | C18 | H23 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.4° | 109.5° |
| H10 | C20 | H12 | 109.4° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.4° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H23 | 109.4° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | C12 | 0.5° | 0.0° |
| C6 | C7 | C8 | C13 | 0.8° | 0.1° |
| C7 | C6 | C5 | H2 | 179.5° | 180.0° |
| C6 | C7 | C8 | H5 | 179.2° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.2° |
| C6 | C5 | C12 | H2 | 180.0° | 180.0° |
| C6 | C5 | C12 | C13 | 0.6° | 0.4° |
| C6 | C5 | C12 | S1 | 179.8° | 179.4° |
| C5 | C6 | C7 | H4 | 179.4° | 179.8° |
| C7 | C8 | C13 | H5 | 180.0° | 180.0° |
| C7 | C8 | C13 | C12 | 0.9° | 0.3° |
| C7 | C8 | C13 | C9 | 179.5° | 179.5° |
| C8 | C7 | C6 | H3 | 179.4° | 179.9° |
| C5 | C12 | C13 | C8 | 0.8° | 0.5° |
| C5 | C12 | C13 | S1 | 179.1° | 179.7° |
| C5 | C12 | C13 | C9 | 179.6° | 179.3° |
| C5 | C12 | S1 | C11 | 177.4° | 159.1° |
| C12 | C5 | C6 | H3 | 179.4° | 179.9° |
| C8 | C13 | C12 | C9 | 179.6° | 179.8° |
| C8 | C13 | C12 | S1 | 179.9° | 179.2° |
| C8 | C13 | C9 | O1 | 1.3° | 25.1° |
| C8 | C13 | C9 | C10 | 177.3° | 155.0° |
| C13 | C8 | C7 | H4 | 179.2° | 180.0° |
| C13 | C12 | S1 | C11 | 3.4° | 21.2° |
| C12 | C13 | C9 | O1 | 178.3° | 155.1° |
| C12 | C13 | C9 | C10 | 2.3° | 24.8° |
| C13 | C12 | C5 | H2 | 179.4° | 179.7° |
| C12 | C13 | C8 | H5 | 179.1° | 179.7° |
| S1 | C12 | C13 | C9 | 0.5° | 1.0° |
| C12 | S1 | C11 | C10 | 4.3° | 21.4° |
| C12 | S1 | C11 | C4 | 177.1° | 158.8° |
| S1 | C12 | C5 | H2 | 0.2° | 0.6° |
| C13 | C9 | O1 | C10 | 176.2° | 179.9° |
| C13 | C9 | C10 | C11 | 1.3° | 24.6° |
| C13 | C9 | C10 | C1 | 177.3° | 155.1° |
| C9 | C13 | C8 | H5 | 0.5° | 0.5° |
| S1 | C11 | C10 | C9 | 2.4° | 1.4° |
| S1 | C11 | C10 | C4 | 178.6° | 179.8° |
| S1 | C11 | C10 | C1 | 179.0° | 178.9° |
| S1 | C11 | C4 | C14 | 1.1° | 1.0° |
| S1 | C11 | C4 | C3 | 179.1° | 179.3° |
| O1 | C9 | C10 | C11 | 177.4° | 155.4° |
| O1 | C9 | C10 | C1 | 1.2° | 24.9° |
| C9 | C10 | C11 | C1 | 178.6° | 179.7° |
| C9 | C10 | C11 | C4 | 179.1° | 178.8° |
| C9 | C10 | C1 | N1 | 1.3° | 1.0° |
| C9 | C10 | C1 | C2 | 178.6° | 178.9° |
| C10 | C11 | C4 | C14 | 179.8° | 179.2° |
| C10 | C11 | C4 | C3 | 0.4° | 0.5° |
| C11 | C10 | C1 | N1 | 180.0° | 179.3° |
| C11 | C10 | C1 | C2 | 0.1° | 0.8° |
| C4 | C11 | C10 | C1 | 0.5° | 0.9° |
| C11 | C4 | C14 | C3 | 179.8° | 179.7° |
| C11 | C4 | C14 | O2 | 170.0° | 179.8° |
| C11 | C4 | C3 | C2 | 0.2° | 0.1° |
| C11 | C4 | C3 | H13 | 179.8° | 180.0° |
| C11 | C4 | C14 | H16 | 49.9° | 60.3° |
| C11 | C4 | C14 | H17 | 69.8° | 59.7° |
| C10 | C1 | N1 | C2 | 179.9° | 179.9° |
| C10 | C1 | N1 | C15 | 174.2° | 173.2° |
| C10 | C1 | C2 | C3 | 0.7° | 0.2° |
| C10 | C1 | N1 | H1 | 52.8° | 6.5° |
| C10 | C1 | C2 | H14 | 179.3° | 179.8° |
| C4 | C14 | O2 | H16 | 120.2° | 120.0° |
| C4 | C14 | O2 | H17 | 120.1° | 120.0° |
| C14 | C4 | C3 | C2 | 179.6° | 179.8° |
| C14 | C4 | C3 | H13 | 0.4° | 0.3° |
| C4 | C14 | H16 | H17 | 119.6° | 120.0° |
| C4 | C14 | O2 | H26 | 180.0° | 180.0° |
| O2 | C14 | C4 | C3 | 9.7° | 0.1° |
| O2 | C14 | H16 | H17 | 119.6° | 120.1° |
| C4 | C3 | C2 | C1 | 0.8° | 0.3° |
| C4 | C3 | C2 | H13 | 180.0° | 179.9° |
| C4 | C3 | C2 | H14 | 179.2° | 179.8° |
| C3 | C4 | C14 | H16 | 129.9° | 120.0° |
| C3 | C4 | C14 | H17 | 110.4° | 120.0° |
| C1 | N1 | C15 | H1 | 121.4° | 179.7° |
| N1 | C1 | C2 | C3 | 179.4° | 179.9° |
| C1 | N1 | C15 | C16 | 96.0° | 179.7° |
| C1 | N1 | C15 | H6 | 24.0° | 59.7° |
| C1 | N1 | C15 | H7 | 144.1° | 60.3° |
| N1 | C1 | C2 | H14 | 0.6° | 0.1° |
| C2 | C1 | N1 | C15 | 5.9° | 6.9° |
| C1 | C2 | C3 | H14 | 180.0° | 180.0° |
| C2 | C1 | N1 | H1 | 127.3° | 173.4° |
| C1 | C2 | C3 | H13 | 179.2° | 179.8° |
| N1 | C15 | C16 | H6 | 119.9° | 120.0° |
| N1 | C15 | C16 | H7 | 120.0° | 120.0° |
| N1 | C15 | C16 | N2 | 164.0° | 176.6° |
| N1 | C15 | H6 | H7 | 120.1° | 120.0° |
| N1 | C15 | C16 | H19 | 44.1° | 56.6° |
| N1 | C15 | C16 | H20 | 76.0° | 63.4° |
| C15 | C16 | N2 | H19 | 120.0° | 120.0° |
| C15 | C16 | N2 | H20 | 120.0° | 120.0° |
| C15 | C16 | N2 | C19 | 173.2° | 163.9° |
| C15 | C16 | N2 | C17 | 49.8° | 72.1° |
| C16 | C15 | N1 | H1 | 142.6° | 0.0° |
| C16 | C15 | H6 | H7 | 120.2° | 120.0° |
| C15 | C16 | H19 | H20 | 120.2° | 120.0° |
| C16 | N2 | C19 | C17 | 123.7° | 124.0° |
| C16 | N2 | C19 | C20 | 154.1° | 73.0° |
| C16 | N2 | C17 | C18 | 71.7° | 170.0° |
| N2 | C16 | C15 | H6 | 76.1° | 63.3° |
| N2 | C16 | C15 | H7 | 44.1° | 56.6° |
| C16 | N2 | C17 | H8 | 48.5° | 70.0° |
| C16 | N2 | C17 | H9 | 168.0° | 50.0° |
| N2 | C16 | H19 | H20 | 120.2° | 120.0° |
| C16 | N2 | C19 | H24 | 34.2° | 167.0° |
| C16 | N2 | C19 | H25 | 86.0° | 47.0° |
| N2 | C19 | C20 | H24 | 119.9° | 120.0° |
| N2 | C19 | C20 | H25 | 119.9° | 120.0° |
| C19 | N2 | C17 | C18 | 52.0° | 66.1° |
| C19 | N2 | C17 | H8 | 172.2° | 53.9° |
| C19 | N2 | C17 | H9 | 68.3° | 174.0° |
| N2 | C19 | C20 | H10 | 180.0° | 53.7° |
| N2 | C19 | C20 | H11 | 60.0° | 66.3° |
| N2 | C19 | C20 | H12 | 60.0° | 173.7° |
| C19 | N2 | C16 | H19 | 66.8° | 43.9° |
| C19 | N2 | C16 | H20 | 53.3° | 76.1° |
| N2 | C19 | H24 | H25 | 120.3° | 120.0° |
| C17 | N2 | C19 | C20 | 82.2° | 163.0° |
| N2 | C17 | C18 | H8 | 120.2° | 120.0° |
| N2 | C17 | C18 | H9 | 120.2° | 120.0° |
| N2 | C17 | H8 | H9 | 119.2° | 120.0° |
| C17 | N2 | C16 | H19 | 169.8° | 167.8° |
| C17 | N2 | C16 | H20 | 70.1° | 47.8° |
| N2 | C17 | C18 | H21 | 180.0° | 60.0° |
| N2 | C17 | C18 | H22 | 60.0° | 60.0° |
| N2 | C17 | C18 | H23 | 60.0° | 180.0° |
| C17 | N2 | C19 | H24 | 157.9° | 43.0° |
| C17 | N2 | C19 | H25 | 37.7° | 76.9° |
| C19 | C20 | H10 | H11 | 120.0° | 120.0° |
| C19 | C20 | H10 | H12 | 120.0° | 120.0° |
| C19 | C20 | H11 | H12 | 120.0° | 119.9° |
| C20 | C19 | H24 | H25 | 120.2° | 120.0° |
| C18 | C17 | H8 | H9 | 119.2° | 120.0° |
| C17 | C18 | H21 | H22 | 120.0° | 120.0° |
| C17 | C18 | H21 | H23 | 120.0° | 120.0° |
| C17 | C18 | H22 | H23 | 120.0° | 120.0° |
| H1 | N1 | C15 | H6 | 97.4° | 120.0° |
| H1 | N1 | C15 | H7 | 22.7° | 120.0° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H3 | C6 | C7 | H4 | 0.6° | 0.1° |
| H4 | C7 | C8 | H5 | 0.8° | 0.1° |
| H6 | C15 | C16 | H19 | 164.0° | 176.6° |
| H6 | C15 | C16 | H20 | 43.9° | 56.6° |
| H7 | C15 | C16 | H19 | 75.9° | 63.4° |
| H7 | C15 | C16 | H20 | 164.0° | 176.6° |
| H8 | C17 | C18 | H21 | 59.7° | 180.0° |
| H8 | C17 | C18 | H22 | 179.8° | 60.0° |
| H8 | C17 | C18 | H23 | 60.2° | 60.0° |
| H9 | C17 | C18 | H21 | 59.8° | 60.0° |
| H9 | C17 | C18 | H22 | 60.3° | 180.0° |
| H9 | C17 | C18 | H23 | 179.7° | 60.0° |
| H10 | C20 | H11 | H12 | 119.9° | 120.0° |
| H10 | C20 | C19 | H24 | 60.1° | 66.2° |
| H10 | C20 | C19 | H25 | 60.1° | 173.8° |
| H11 | C20 | C19 | H24 | 179.9° | 173.7° |
| H11 | C20 | C19 | H25 | 59.9° | 53.7° |
| H12 | C20 | C19 | H24 | 59.9° | 53.7° |
| H12 | C20 | C19 | H25 | 180.0° | 66.3° |
| H13 | C3 | C2 | H14 | 0.8° | 0.2° |
| H16 | C14 | O2 | H26 | 59.9° | 60.1° |
| H17 | C14 | O2 | H26 | 59.9° | 59.9° |
| H21 | C18 | H22 | H23 | 120.0° | 120.1° |
