HRH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C20 | sing | 1.53Å | 1.56Å | |
| C42 | C33 | sing | 1.51Å | 1.53Å | |
| C20 | C26 | sing | 1.53Å | 1.55Å | |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C34 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.41Å | Aromatic |
| CL1 | C36 | sing | 1.74Å | 1.75Å | |
| C36 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C12 | sing | 1.51Å | 1.54Å | |
| C32 | C39 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.46Å | Aromatic |
| C19 | N18 | doub | 1.31Å | 1.27Å | Aromatic |
| C12 | C14 | sing | 1.50Å | 1.49Å | |
| C12 | N11 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | doub | 1.38Å | 1.32Å | Aromatic |
| C37 | C39 | sing | 1.38Å | 1.40Å | Aromatic |
| N18 | N16 | sing | 1.29Å | 1.35Å | Aromatic |
| C8 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| N11 | C10 | sing | 1.40Å | 1.44Å | |
| N11 | C30 | sing | 1.35Å | 1.35Å | |
| C10 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.29Å | Aromatic |
| C15 | C30 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | O31 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.32Å | |
| C3 | CL2 | sing | 1.74Å | 1.76Å | |
| C42 | H1 | sing | 1.09Å | 1.10Å | |
| C42 | H2 | sing | 1.09Å | 1.10Å | |
| C42 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å | |
| C34 | H16 | sing | 1.08Å | 1.08Å | |
| C37 | H17 | sing | 1.08Å | 1.08Å | |
| C39 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C20 | C26 | 111.0° | 109.5° |
| C22 | C20 | C19 | 109.8° | 109.5° |
| C22 | C20 | H5 | 108.3° | 109.5° |
| C20 | C22 | H6 | 109.5° | 109.5° |
| C20 | C22 | H7 | 109.5° | 109.4° |
| C20 | C22 | H8 | 109.5° | 109.5° |
| C42 | C33 | C34 | 117.4° | 120.0° |
| C42 | C33 | C32 | 122.9° | 120.0° |
| C33 | C42 | H1 | 109.5° | 109.5° |
| C33 | C42 | H2 | 109.5° | 109.5° |
| C33 | C42 | H3 | 109.5° | 109.5° |
| C26 | C20 | C19 | 110.4° | 109.5° |
| C26 | C20 | H5 | 108.4° | 109.5° |
| C20 | C26 | H9 | 109.5° | 109.5° |
| C20 | C26 | H10 | 109.5° | 109.4° |
| C20 | C26 | H11 | 109.5° | 109.4° |
| C20 | C19 | C14 | 129.0° | 126.1° |
| C20 | C19 | N18 | 126.9° | 126.2° |
| C19 | C20 | H5 | 108.9° | 109.5° |
| C33 | C34 | C36 | 120.6° | 119.9° |
| C34 | C33 | C32 | 119.7° | 120.0° |
| C33 | C34 | H16 | 119.7° | 120.0° |
| C34 | C36 | CL1 | 120.0° | 120.0° |
| C34 | C36 | C37 | 120.0° | 120.0° |
| C36 | C34 | H16 | 119.7° | 120.1° |
| C33 | C32 | C12 | 122.1° | 120.0° |
| C33 | C32 | C39 | 119.2° | 120.0° |
| CL1 | C36 | C37 | 119.9° | 120.0° |
| C36 | C37 | C39 | 120.0° | 120.0° |
| C36 | C37 | H17 | 120.0° | 120.1° |
| C12 | C32 | C39 | 118.5° | 120.0° |
| C32 | C12 | C14 | 119.1° | 110.1° |
| C32 | C12 | N11 | 110.0° | 110.1° |
| C32 | C12 | H4 | 109.3° | 110.2° |
| C32 | C39 | C37 | 120.4° | 120.0° |
| C32 | C39 | H18 | 119.8° | 120.0° |
| C14 | C19 | N18 | 104.1° | 107.7° |
| C19 | C14 | C12 | 140.8° | 147.5° |
| C19 | C14 | C15 | 105.5° | 105.8° |
| C19 | N18 | N16 | 112.4° | 110.9° |
| C14 | C12 | N11 | 97.7° | 106.1° |
| C12 | C14 | C15 | 113.7° | 106.6° |
| C14 | C12 | H4 | 110.0° | 110.1° |
| C12 | N11 | C10 | 122.6° | 125.9° |
| C12 | N11 | C30 | 114.4° | 108.3° |
| N11 | C12 | H4 | 110.0° | 110.1° |
| C14 | C15 | N16 | 111.0° | 105.9° |
| C14 | C15 | C30 | 108.6° | 108.5° |
| C39 | C37 | H17 | 120.0° | 120.0° |
| C37 | C39 | H18 | 119.8° | 120.0° |
| N18 | N16 | C15 | 106.9° | 109.6° |
| N18 | N16 | H15 | 126.5° | 125.2° |
| C6 | C8 | C10 | 121.5° | 120.0° |
| C8 | C6 | C4 | 119.3° | 120.1° |
| C8 | C6 | H13 | 120.4° | 119.9° |
| C6 | C8 | H14 | 119.3° | 120.0° |
| C8 | C10 | N11 | 119.8° | 120.1° |
| C8 | C10 | C2 | 118.3° | 119.8° |
| C10 | C8 | H14 | 119.3° | 120.0° |
| C6 | C4 | C3 | 120.1° | 120.2° |
| C6 | C4 | H12 | 120.0° | 119.9° |
| C4 | C6 | H13 | 120.3° | 120.0° |
| C10 | N11 | C30 | 123.0° | 125.9° |
| N11 | C10 | C2 | 121.9° | 120.1° |
| N11 | C30 | C15 | 105.6° | 110.4° |
| N11 | C30 | O31 | 128.3° | 124.8° |
| C10 | C2 | C3 | 120.8° | 119.9° |
| C10 | C2 | F1 | 120.9° | 120.0° |
| N16 | C15 | C30 | 140.3° | 145.5° |
| C15 | N16 | H15 | 126.5° | 125.2° |
| C15 | C30 | O31 | 126.1° | 124.8° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C4 | C3 | CL2 | 119.9° | 120.0° |
| C3 | C4 | H12 | 119.9° | 119.9° |
| C3 | C2 | F1 | 118.4° | 120.1° |
| C2 | C3 | CL2 | 120.1° | 120.0° |
| H1 | C42 | H2 | 109.5° | 109.5° |
| H1 | C42 | H3 | 109.5° | 109.4° |
| H2 | C42 | H3 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H11 | 109.5° | 109.5° |
| H10 | C26 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C20 | C26 | C19 | 122.0° | 120.0° |
| C22 | C20 | C26 | H5 | 118.7° | 120.0° |
| C22 | C20 | C19 | H5 | 118.4° | 120.0° |
| C22 | C20 | C19 | C14 | 38.9° | 125.0° |
| C22 | C20 | C19 | N18 | 141.3° | 54.9° |
| C20 | C22 | H6 | H7 | 120.0° | 120.0° |
| C20 | C22 | H6 | H8 | 120.0° | 120.0° |
| C20 | C22 | H7 | H8 | 120.0° | 120.0° |
| C22 | C20 | C26 | H9 | 180.0° | 180.0° |
| C22 | C20 | C26 | H10 | 60.0° | 60.0° |
| C22 | C20 | C26 | H11 | 60.0° | 60.0° |
| C42 | C33 | C34 | C32 | 178.9° | 180.0° |
| C42 | C33 | C34 | C36 | 179.6° | 180.0° |
| C42 | C33 | C32 | C12 | 4.2° | 0.0° |
| C42 | C33 | C32 | C39 | 178.8° | 179.8° |
| C33 | C42 | H1 | H2 | 120.0° | 120.1° |
| C33 | C42 | H1 | H3 | 120.0° | 120.0° |
| C33 | C42 | H2 | H3 | 120.0° | 120.0° |
| C42 | C33 | C34 | H16 | 0.4° | 0.0° |
| C26 | C20 | C19 | H5 | 118.9° | 120.0° |
| C26 | C20 | C19 | C14 | 83.8° | 115.0° |
| C26 | C20 | C19 | N18 | 96.0° | 65.1° |
| C26 | C20 | C22 | H6 | 180.0° | 60.0° |
| C26 | C20 | C22 | H7 | 60.0° | 180.0° |
| C26 | C20 | C22 | H8 | 60.0° | 60.0° |
| C20 | C26 | H9 | H10 | 120.0° | 120.0° |
| C20 | C26 | H9 | H11 | 120.0° | 120.0° |
| C20 | C26 | H10 | H11 | 120.0° | 119.9° |
| C20 | C19 | C14 | N18 | 179.8° | 180.0° |
| C20 | C19 | C14 | C12 | 1.8° | 0.1° |
| C20 | C19 | C14 | C15 | 179.5° | 180.0° |
| C20 | C19 | N18 | N16 | 179.9° | 180.0° |
| C19 | C20 | C22 | H6 | 57.6° | 180.0° |
| C19 | C20 | C22 | H7 | 62.4° | 60.0° |
| C19 | C20 | C22 | H8 | 177.7° | 60.0° |
| C19 | C20 | C26 | H9 | 58.0° | 60.0° |
| C19 | C20 | C26 | H10 | 178.0° | 180.0° |
| C19 | C20 | C26 | H11 | 62.0° | 60.0° |
| C33 | C34 | C36 | H16 | 180.0° | 179.9° |
| C33 | C34 | C36 | CL1 | 178.8° | 180.0° |
| C33 | C34 | C36 | C37 | 0.5° | 0.0° |
| C34 | C33 | C32 | C12 | 177.0° | 180.0° |
| C34 | C33 | C32 | C39 | 2.5° | 0.2° |
| C34 | C33 | C42 | H1 | 89.5° | 93.0° |
| C34 | C33 | C42 | H2 | 150.5° | 27.0° |
| C34 | C33 | C42 | H3 | 30.5° | 147.0° |
| C36 | C34 | C33 | C32 | 1.6° | 0.0° |
| C34 | C36 | CL1 | C37 | 179.3° | 180.0° |
| C34 | C36 | C37 | C39 | 0.3° | 0.2° |
| C34 | C36 | C37 | H17 | 179.7° | 180.0° |
| C33 | C32 | C12 | C39 | 174.6° | 179.8° |
| C33 | C32 | C12 | C14 | 145.7° | 160.1° |
| C33 | C32 | C12 | N11 | 102.9° | 83.2° |
| C33 | C32 | C39 | C37 | 2.3° | 0.5° |
| C32 | C33 | C42 | H1 | 89.3° | 87.0° |
| C32 | C33 | C42 | H2 | 30.7° | 153.0° |
| C32 | C33 | C42 | H3 | 150.7° | 33.0° |
| C33 | C32 | C12 | H4 | 18.1° | 38.5° |
| C32 | C33 | C34 | H16 | 178.4° | 180.0° |
| C33 | C32 | C39 | H18 | 177.7° | 179.7° |
| CL1 | C36 | C37 | C39 | 179.0° | 179.8° |
| CL1 | C36 | C34 | H16 | 1.2° | 0.0° |
| CL1 | C36 | C37 | H17 | 1.0° | 0.0° |
| C36 | C37 | C39 | C32 | 1.2° | 0.5° |
| C36 | C37 | C39 | H17 | 180.0° | 179.8° |
| C37 | C36 | C34 | H16 | 179.5° | 180.0° |
| C36 | C37 | C39 | H18 | 178.8° | 179.7° |
| C32 | C12 | C14 | C19 | 63.7° | 60.9° |
| C32 | C12 | C14 | N11 | 118.1° | 119.2° |
| C32 | C12 | C14 | H4 | 127.3° | 121.7° |
| C32 | C12 | N11 | H4 | 120.5° | 121.7° |
| C32 | C12 | C14 | C15 | 118.8° | 119.2° |
| C12 | C32 | C39 | C37 | 177.0° | 179.7° |
| C32 | C12 | N11 | C10 | 54.6° | 60.9° |
| C32 | C12 | N11 | C30 | 125.0° | 119.2° |
| C12 | C32 | C39 | H18 | 3.0° | 0.1° |
| C39 | C32 | C12 | C14 | 39.7° | 20.1° |
| C39 | C32 | C12 | N11 | 71.7° | 96.6° |
| C32 | C39 | C37 | H18 | 180.0° | 179.8° |
| C39 | C32 | C12 | H4 | 167.3° | 141.7° |
| C32 | C39 | C37 | H17 | 178.8° | 179.8° |
| C19 | C14 | C12 | C15 | 177.6° | 180.0° |
| C19 | C14 | C12 | N11 | 178.2° | 180.0° |
| C14 | C19 | N18 | N16 | 0.1° | 0.0° |
| C19 | C14 | C15 | N16 | 1.0° | 0.0° |
| C19 | C14 | C15 | C30 | 179.3° | 180.0° |
| C19 | C14 | C12 | H4 | 63.6° | 60.8° |
| C14 | C19 | C20 | H5 | 157.3° | 5.0° |
| N18 | C19 | C14 | C12 | 178.3° | 180.0° |
| N18 | C19 | C14 | C15 | 0.6° | 0.0° |
| C19 | N18 | N16 | C15 | 0.5° | 0.0° |
| N18 | C19 | C20 | H5 | 22.9° | 174.9° |
| C19 | N18 | N16 | H15 | 179.5° | 180.0° |
| C14 | C12 | N11 | H4 | 114.6° | 119.1° |
| C14 | C12 | N11 | C10 | 179.5° | 180.0° |
| C14 | C12 | N11 | C30 | 0.1° | 0.0° |
| C12 | C14 | C15 | N16 | 179.4° | 180.0° |
| C12 | C14 | C15 | C30 | 0.9° | 0.0° |
| N11 | C12 | C14 | C15 | 0.7° | 0.0° |
| C12 | N11 | C10 | C8 | 82.2° | 84.9° |
| C12 | N11 | C10 | C30 | 179.6° | 179.9° |
| C12 | N11 | C10 | C2 | 97.3° | 94.5° |
| C12 | N11 | C30 | C15 | 0.4° | 0.0° |
| C12 | N11 | C30 | O31 | 179.9° | 180.0° |
| C14 | C15 | N16 | N18 | 1.0° | 0.0° |
| C14 | C15 | C30 | N11 | 0.8° | 0.0° |
| C14 | C15 | N16 | C30 | 179.5° | 179.9° |
| C14 | C15 | C30 | O31 | 179.4° | 180.0° |
| C15 | C14 | C12 | H4 | 114.0° | 119.2° |
| C14 | C15 | N16 | H15 | 179.1° | 179.9° |
| N18 | N16 | C15 | H15 | 180.0° | 179.9° |
| N18 | N16 | C15 | C30 | 179.6° | 179.9° |
| C6 | C8 | C10 | H14 | 180.0° | 179.6° |
| C8 | C6 | C4 | H13 | 180.0° | 179.9° |
| C6 | C8 | C10 | N11 | 179.2° | 180.0° |
| C6 | C8 | C10 | C2 | 0.3° | 0.6° |
| C8 | C6 | C4 | C3 | 0.3° | 0.1° |
| C8 | C6 | C4 | H12 | 179.7° | 179.9° |
| C10 | C8 | C6 | C4 | 0.4° | 0.4° |
| C8 | C10 | N11 | C2 | 179.4° | 179.4° |
| C8 | C10 | N11 | C30 | 98.3° | 95.1° |
| C8 | C10 | C2 | C3 | 0.2° | 0.6° |
| C8 | C10 | C2 | F1 | 179.8° | 179.7° |
| C10 | C8 | C6 | H13 | 179.6° | 179.7° |
| C6 | C4 | C3 | H12 | 180.0° | 180.0° |
| C6 | C4 | C3 | C2 | 0.2° | 0.0° |
| C6 | C4 | C3 | CL2 | 179.9° | 180.0° |
| C4 | C6 | C8 | H14 | 179.6° | 180.0° |
| C10 | N11 | C30 | C15 | 180.0° | 180.0° |
| C10 | N11 | C30 | O31 | 0.3° | 0.1° |
| N11 | C10 | C2 | C3 | 179.3° | 180.0° |
| N11 | C10 | C2 | F1 | 0.8° | 0.3° |
| C10 | N11 | C12 | H4 | 65.9° | 60.8° |
| N11 | C10 | C8 | H14 | 0.8° | 0.4° |
| C30 | N11 | C10 | C2 | 82.3° | 85.5° |
| N11 | C30 | C15 | N16 | 179.7° | 180.0° |
| N11 | C30 | C15 | O31 | 179.8° | 179.9° |
| C30 | N11 | C12 | H4 | 114.5° | 119.1° |
| C10 | C2 | C3 | C4 | 0.1° | 0.3° |
| C10 | C2 | C3 | F1 | 180.0° | 179.7° |
| C10 | C2 | C3 | CL2 | 179.9° | 179.7° |
| C2 | C10 | C8 | H14 | 179.7° | 179.8° |
| N16 | C15 | C30 | O31 | 0.1° | 0.1° |
| C30 | C15 | N16 | H15 | 0.4° | 0.1° |
| C4 | C3 | C2 | CL2 | 179.7° | 180.0° |
| C4 | C3 | C2 | F1 | 179.8° | 180.0° |
| C3 | C4 | C6 | H13 | 179.7° | 180.0° |
| C2 | C3 | C4 | H12 | 179.8° | 180.0° |
| F1 | C2 | C3 | CL2 | 0.1° | 0.0° |
| CL2 | C3 | C4 | H12 | 0.1° | 0.1° |
| H1 | C42 | H2 | H3 | 120.0° | 119.9° |
| H5 | C20 | C22 | H6 | 61.2° | 60.0° |
| H5 | C20 | C22 | H7 | 178.8° | 60.0° |
| H5 | C20 | C22 | H8 | 58.8° | 180.0° |
| H5 | C20 | C26 | H9 | 61.2° | 60.0° |
| H5 | C20 | C26 | H10 | 58.8° | 60.0° |
| H5 | C20 | C26 | H11 | 178.8° | 180.0° |
| H6 | C22 | H7 | H8 | 120.0° | 120.1° |
| H9 | C26 | H10 | H11 | 120.0° | 120.1° |
| H12 | C4 | C6 | H13 | 0.3° | 0.0° |
| H13 | C6 | C8 | H14 | 0.4° | 0.1° |
| H17 | C37 | C39 | H18 | 1.2° | 0.0° |
