HZR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.50Å | |
| C16 | C09 | sing | 1.53Å | 1.33Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C09 | C08 | sing | 1.53Å | 1.34Å | |
| C17 | N06 | sing | 1.47Å | 1.48Å | |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| N06 | C07 | sing | 1.47Å | 1.48Å | |
| N06 | C05 | sing | 1.38Å | 1.47Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C03 | CL4 | sing | 1.74Å | 1.79Å | |
| C03 | C05 | doub | 1.39Å | 1.52Å | |
| C03 | C02 | sing | 1.40Å | 1.50Å | |
| C05 | C18 | sing | 1.41Å | 1.52Å | |
| C18 | C19 | doub | 1.35Å | 1.52Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C02 | N20 | sing | 1.35Å | 1.33Å | |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| N20 | C19 | sing | 1.36Å | 1.46Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H1 | 120.1° | 120.0° |
| C14 | C13 | H4 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C13 | C12 | H3 | 120.0° | 120.0° |
| C12 | C13 | H4 | 120.0° | 120.0° |
| C14 | C15 | C10 | 120.1° | 120.0° |
| C15 | C14 | H1 | 120.0° | 120.0° |
| C14 | C15 | H10 | 120.0° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C12 | C11 | H2 | 120.0° | 120.0° |
| C11 | C12 | H3 | 120.0° | 120.0° |
| C15 | C10 | C11 | 120.0° | 120.0° |
| C15 | C10 | C09 | 120.2° | 120.0° |
| C10 | C15 | H10 | 120.0° | 120.0° |
| C11 | C10 | C09 | 119.9° | 120.0° |
| C10 | C11 | H2 | 120.0° | 120.0° |
| C10 | C09 | C16 | 121.3° | 109.5° |
| C10 | C09 | C08 | 121.5° | 109.5° |
| C10 | C09 | H6 | 90.4° | 109.5° |
| C09 | C16 | C17 | 115.9° | 109.3° |
| C16 | C09 | C08 | 117.1° | 109.5° |
| C09 | C16 | H11 | 107.9° | 109.5° |
| C09 | C16 | H12 | 107.8° | 109.5° |
| C16 | C09 | H6 | 90.4° | 109.4° |
| C16 | C17 | N06 | 110.1° | 108.8° |
| C17 | C16 | H11 | 107.8° | 109.5° |
| C17 | C16 | H12 | 107.8° | 109.5° |
| C16 | C17 | H13 | 109.3° | 109.6° |
| C16 | C17 | H14 | 109.3° | 109.6° |
| C09 | C08 | C07 | 119.9° | 109.3° |
| C09 | C08 | H9 | 106.8° | 109.5° |
| C09 | C08 | H5 | 106.8° | 109.6° |
| C08 | C09 | H6 | 90.4° | 109.5° |
| C17 | N06 | C07 | 114.1° | 118.6° |
| C17 | N06 | C05 | 109.5° | 120.7° |
| N06 | C17 | H13 | 109.3° | 109.5° |
| N06 | C17 | H14 | 109.3° | 109.5° |
| C24 | C23 | C22 | 111.0° | 109.4° |
| C24 | C23 | H23 | 109.1° | 109.5° |
| C24 | C23 | H24 | 109.1° | 109.5° |
| C23 | C24 | H25 | 109.5° | 109.5° |
| C23 | C24 | H26 | 109.5° | 109.5° |
| C23 | C24 | H27 | 109.5° | 109.4° |
| C08 | C07 | N06 | 114.2° | 108.9° |
| C08 | C07 | H7 | 108.3° | 109.6° |
| C08 | C07 | H8 | 108.3° | 109.6° |
| C07 | C08 | H9 | 106.8° | 109.5° |
| C07 | C08 | H5 | 106.8° | 109.5° |
| C07 | N06 | C05 | 110.1° | 120.7° |
| N06 | C07 | H7 | 108.2° | 109.6° |
| N06 | C07 | H8 | 108.2° | 109.6° |
| N06 | C05 | C03 | 109.4° | 120.5° |
| N06 | C05 | C18 | 110.5° | 120.5° |
| C23 | C22 | C21 | 110.9° | 109.5° |
| C23 | C22 | H21 | 109.1° | 109.4° |
| C23 | C22 | H22 | 109.1° | 109.5° |
| C22 | C23 | H23 | 109.1° | 109.4° |
| C22 | C23 | H24 | 109.1° | 109.5° |
| C22 | C21 | N20 | 105.1° | 109.5° |
| C22 | C21 | H19 | 110.5° | 109.5° |
| C22 | C21 | H20 | 110.5° | 109.4° |
| C21 | C22 | H21 | 109.1° | 109.4° |
| C21 | C22 | H22 | 109.1° | 109.5° |
| CL4 | C03 | C05 | 108.7° | 120.5° |
| CL4 | C03 | C02 | 109.3° | 120.4° |
| C05 | C03 | C02 | 111.1° | 119.1° |
| C03 | C05 | C18 | 110.3° | 119.0° |
| C03 | C02 | O01 | 119.7° | 120.0° |
| C03 | C02 | N20 | 118.3° | 120.1° |
| C05 | C18 | C19 | 109.4° | 119.8° |
| C05 | C18 | H15 | 125.3° | 120.1° |
| C18 | C19 | N20 | 104.9° | 120.9° |
| C19 | C18 | H15 | 125.3° | 120.1° |
| C18 | C19 | H17 | 127.5° | 119.6° |
| O01 | C02 | N20 | 122.0° | 119.9° |
| C02 | N20 | C21 | 121.8° | 119.4° |
| C02 | N20 | C19 | 123.6° | 121.2° |
| C21 | N20 | C19 | 114.6° | 119.4° |
| N20 | C21 | H19 | 110.6° | 109.5° |
| N20 | C21 | H20 | 110.5° | 109.4° |
| N20 | C19 | H17 | 127.6° | 119.6° |
| H7 | C07 | H8 | 109.5° | 109.6° |
| H9 | C08 | H5 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.7° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.4° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
| H25 | C24 | H26 | 109.5° | 109.5° |
| H25 | C24 | H27 | 109.5° | 109.5° |
| H26 | C24 | H27 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H4 | 180.0° | 179.9° |
| C13 | C14 | C15 | H1 | 180.0° | 179.6° |
| C14 | C13 | C12 | C11 | 0.0° | 0.5° |
| C13 | C14 | C15 | C10 | 0.1° | 0.3° |
| C14 | C13 | C12 | H3 | 180.0° | 179.7° |
| C13 | C14 | C15 | H10 | 179.8° | 179.6° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | H3 | 180.0° | 179.2° |
| C13 | C12 | C11 | C10 | 0.1° | 0.9° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | H2 | 179.9° | 179.2° |
| C14 | C15 | C10 | H10 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.3° | 0.0° |
| C14 | C15 | C10 | C09 | 179.9° | 179.4° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.3° | 0.6° |
| C12 | C11 | C10 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 179.9° | 180.0° |
| C11 | C12 | C13 | H4 | 180.0° | 179.4° |
| C15 | C10 | C11 | C09 | 179.6° | 179.4° |
| C15 | C10 | C09 | C16 | 91.5° | 59.5° |
| C15 | C10 | C09 | C08 | 89.9° | 60.6° |
| C10 | C15 | C14 | H1 | 179.9° | 180.0° |
| C15 | C10 | C11 | H2 | 179.7° | 179.4° |
| C15 | C10 | C09 | H6 | 0.8° | 179.4° |
| C11 | C10 | C09 | C16 | 88.9° | 119.9° |
| C11 | C10 | C09 | C08 | 89.7° | 120.0° |
| C10 | C11 | C12 | H3 | 179.8° | 179.9° |
| C11 | C10 | C15 | H10 | 179.7° | 180.0° |
| C11 | C10 | C09 | H6 | 179.6° | 0.0° |
| C10 | C09 | C16 | C08 | 178.6° | 120.0° |
| C10 | C09 | C16 | H6 | 90.7° | 119.9° |
| C10 | C09 | C16 | C17 | 143.8° | 178.6° |
| C10 | C09 | C08 | H6 | 90.7° | 120.0° |
| C10 | C09 | C08 | C07 | 168.7° | 178.6° |
| C09 | C10 | C11 | H2 | 0.1° | 0.1° |
| C10 | C09 | C08 | H9 | 47.2° | 61.4° |
| C09 | C10 | C15 | H10 | 0.1° | 0.6° |
| C10 | C09 | C16 | H11 | 22.8° | 61.4° |
| C10 | C09 | C16 | H12 | 95.3° | 58.7° |
| C10 | C09 | C08 | H5 | 69.9° | 58.7° |
| C09 | C16 | C17 | H11 | 121.0° | 120.0° |
| C09 | C16 | C17 | H12 | 120.9° | 120.0° |
| C16 | C09 | C08 | H6 | 90.7° | 120.0° |
| C09 | C16 | C17 | N06 | 59.2° | 54.6° |
| C16 | C09 | C08 | C07 | 12.7° | 61.4° |
| C16 | C09 | C08 | H9 | 134.2° | 58.6° |
| C09 | C16 | H11 | H12 | 117.1° | 120.1° |
| C09 | C16 | C17 | H13 | 60.9° | 174.4° |
| C09 | C16 | C17 | H14 | 179.2° | 65.1° |
| C16 | C09 | C08 | H5 | 108.8° | 178.7° |
| C17 | C16 | C09 | C08 | 34.9° | 61.4° |
| C16 | C17 | N06 | H13 | 120.1° | 119.8° |
| C16 | C17 | N06 | H14 | 120.1° | 119.8° |
| C16 | C17 | N06 | C07 | 32.9° | 53.5° |
| C16 | C17 | N06 | C05 | 156.8° | 126.4° |
| C17 | C16 | H11 | H12 | 117.1° | 120.1° |
| C16 | C17 | H13 | H14 | 119.7° | 120.4° |
| C17 | C16 | C09 | H6 | 125.5° | 58.7° |
| C09 | C08 | C07 | H9 | 121.5° | 119.9° |
| C09 | C08 | C07 | H5 | 121.5° | 120.0° |
| C09 | C08 | C07 | N06 | 35.4° | 54.7° |
| C09 | C08 | C07 | H7 | 85.3° | 65.1° |
| C09 | C08 | C07 | H8 | 156.0° | 174.5° |
| C09 | C08 | H9 | H5 | 115.3° | 120.1° |
| C08 | C09 | C16 | H11 | 155.8° | 58.6° |
| C08 | C09 | C16 | H12 | 86.0° | 178.7° |
| C17 | N06 | C07 | C08 | 8.4° | 53.5° |
| C17 | N06 | C07 | C05 | 123.5° | 180.0° |
| C17 | N06 | C05 | C03 | 56.0° | 63.5° |
| C17 | N06 | C05 | C18 | 65.7° | 116.4° |
| C17 | N06 | C07 | H7 | 112.3° | 66.3° |
| C17 | N06 | C07 | H8 | 129.0° | 173.4° |
| N06 | C17 | C16 | H11 | 179.9° | 65.3° |
| N06 | C17 | C16 | H12 | 61.8° | 174.6° |
| N06 | C17 | H13 | H14 | 119.7° | 120.3° |
| C24 | C23 | C22 | H23 | 120.2° | 120.0° |
| C24 | C23 | C22 | H24 | 120.2° | 120.0° |
| C24 | C23 | C22 | C21 | 177.1° | 180.0° |
| C24 | C23 | C22 | H21 | 62.6° | 60.0° |
| C24 | C23 | C22 | H22 | 56.9° | 60.0° |
| C24 | C23 | H23 | H24 | 119.3° | 120.1° |
| C23 | C24 | H25 | H26 | 120.0° | 120.0° |
| C23 | C24 | H25 | H27 | 120.0° | 120.0° |
| C23 | C24 | H26 | H27 | 120.0° | 119.9° |
| C08 | C07 | N06 | H7 | 120.7° | 119.8° |
| C08 | C07 | N06 | H8 | 120.7° | 119.9° |
| C08 | C07 | N06 | C05 | 115.2° | 126.4° |
| C08 | C07 | H7 | H8 | 117.9° | 120.3° |
| C07 | C08 | H9 | H5 | 115.3° | 120.0° |
| C07 | C08 | C09 | H6 | 78.0° | 58.6° |
| C07 | N06 | C05 | C03 | 177.9° | 116.6° |
| C07 | N06 | C05 | C18 | 60.4° | 63.5° |
| N06 | C07 | H7 | H8 | 117.8° | 120.3° |
| N06 | C07 | C08 | H9 | 156.8° | 65.3° |
| C07 | N06 | C17 | H13 | 87.2° | 173.4° |
| C07 | N06 | C17 | H14 | 153.0° | 66.3° |
| N06 | C07 | C08 | H5 | 86.1° | 174.7° |
| N06 | C05 | C03 | CL4 | 72.2° | 0.1° |
| N06 | C05 | C03 | C18 | 121.8° | 179.9° |
| N06 | C05 | C03 | C02 | 167.6° | 180.0° |
| N06 | C05 | C18 | C19 | 175.9° | 180.0° |
| C05 | N06 | C07 | H7 | 124.2° | 113.8° |
| C05 | N06 | C07 | H8 | 5.5° | 6.6° |
| C05 | N06 | C17 | H13 | 36.7° | 6.6° |
| C05 | N06 | C17 | H14 | 83.1° | 113.7° |
| N06 | C05 | C18 | H15 | 4.1° | 0.1° |
| C23 | C22 | C21 | H21 | 120.2° | 119.9° |
| C23 | C22 | C21 | H22 | 120.2° | 120.1° |
| C23 | C22 | C21 | N20 | 178.0° | 180.0° |
| C23 | C22 | C21 | H19 | 58.6° | 60.0° |
| C23 | C22 | C21 | H20 | 62.8° | 60.1° |
| C23 | C22 | H21 | H22 | 119.4° | 120.1° |
| C22 | C23 | H23 | H24 | 119.3° | 120.0° |
| C22 | C23 | C24 | H25 | 180.0° | 60.0° |
| C22 | C23 | C24 | H26 | 60.0° | 60.0° |
| C22 | C23 | C24 | H27 | 60.0° | 180.0° |
| C22 | C21 | N20 | C02 | 65.7° | 90.0° |
| C22 | C21 | N20 | H19 | 119.3° | 120.0° |
| C22 | C21 | N20 | H20 | 119.3° | 119.9° |
| C22 | C21 | N20 | C19 | 114.1° | 89.7° |
| C22 | C21 | H19 | H20 | 122.0° | 120.0° |
| C21 | C22 | H21 | H22 | 119.3° | 120.0° |
| C21 | C22 | C23 | H23 | 56.9° | 60.1° |
| C21 | C22 | C23 | H24 | 62.6° | 59.9° |
| CL4 | C03 | C05 | C02 | 120.3° | 179.9° |
| CL4 | C03 | C05 | C18 | 166.1° | 180.0° |
| CL4 | C03 | C02 | O01 | 29.8° | 0.1° |
| CL4 | C03 | C02 | N20 | 152.0° | 179.7° |
| C03 | C05 | C18 | C19 | 62.9° | 0.1° |
| C05 | C03 | C02 | O01 | 149.7° | 180.0° |
| C05 | C03 | C02 | N20 | 32.1° | 0.3° |
| C03 | C05 | C18 | H15 | 117.0° | 180.0° |
| C02 | C03 | C05 | C18 | 45.8° | 0.1° |
| C03 | C02 | O01 | N20 | 178.1° | 179.7° |
| C03 | C02 | N20 | C21 | 143.2° | 179.7° |
| C03 | C02 | N20 | C19 | 36.6° | 0.6° |
| C05 | C18 | C19 | H15 | 180.0° | 179.9° |
| C05 | C18 | C19 | N20 | 59.7° | 0.3° |
| C05 | C18 | C19 | H17 | 120.3° | 180.0° |
| C18 | C19 | N20 | C02 | 49.1° | 0.6° |
| C18 | C19 | N20 | C21 | 130.7° | 179.7° |
| C18 | C19 | N20 | H17 | 180.0° | 179.7° |
| O01 | C02 | N20 | C21 | 34.9° | 0.0° |
| O01 | C02 | N20 | C19 | 145.3° | 179.7° |
| C02 | N20 | C21 | C19 | 179.8° | 179.7° |
| C02 | N20 | C19 | H17 | 130.9° | 179.7° |
| C02 | N20 | C21 | H19 | 175.0° | 30.0° |
| C02 | N20 | C21 | H20 | 53.6° | 150.1° |
| C21 | N20 | C19 | H17 | 49.3° | 0.1° |
| N20 | C21 | H19 | H20 | 122.0° | 120.0° |
| N20 | C21 | C22 | H21 | 61.8° | 60.1° |
| N20 | C21 | C22 | H22 | 57.7° | 59.9° |
| N20 | C19 | C18 | H15 | 120.2° | 179.8° |
| C19 | N20 | C21 | H19 | 5.2° | 150.3° |
| C19 | N20 | C21 | H20 | 126.6° | 30.3° |
| H1 | C14 | C13 | H4 | 0.0° | 0.4° |
| H1 | C14 | C15 | H10 | 0.2° | 0.0° |
| H2 | C11 | C12 | H3 | 0.2° | 0.0° |
| H3 | C12 | C13 | H4 | 0.0° | 0.2° |
| H7 | C07 | C08 | H9 | 36.2° | 174.9° |
| H7 | C07 | C08 | H5 | 153.2° | 54.9° |
| H8 | C07 | C08 | H9 | 82.5° | 54.6° |
| H8 | C07 | C08 | H5 | 34.6° | 65.4° |
| H9 | C08 | C09 | H6 | 43.5° | 178.6° |
| H11 | C16 | C17 | H13 | 60.0° | 54.5° |
| H11 | C16 | C17 | H14 | 59.8° | 174.9° |
| H11 | C16 | C09 | H6 | 113.5° | 178.6° |
| H12 | C16 | C17 | H13 | 178.1° | 65.6° |
| H12 | C16 | C17 | H14 | 58.3° | 54.8° |
| H12 | C16 | C09 | H6 | 4.6° | 61.3° |
| H15 | C18 | C19 | H17 | 59.8° | 0.1° |
| H19 | C21 | C22 | H21 | 178.9° | 60.0° |
| H19 | C21 | C22 | H22 | 61.6° | 179.9° |
| H20 | C21 | C22 | H21 | 57.5° | NaN° |
| H20 | C21 | C22 | H22 | 177.0° | 60.0° |
| H21 | C22 | C23 | H23 | 177.2° | NaN° |
| H21 | C22 | C23 | H24 | 57.6° | 60.0° |
| H22 | C22 | C23 | H23 | 63.3° | 60.0° |
| H22 | C22 | C23 | H24 | 177.2° | 180.0° |
| H23 | C23 | C24 | H25 | 59.8° | 180.0° |
| H23 | C23 | C24 | H26 | 60.2° | 59.9° |
| H23 | C23 | C24 | H27 | 179.8° | 60.0° |
| H24 | C23 | C24 | H25 | 59.8° | 60.0° |
| H24 | C23 | C24 | H26 | 179.8° | 180.0° |
| H24 | C23 | C24 | H27 | 60.2° | 60.0° |
| H25 | C24 | H26 | H27 | 120.0° | 120.0° |
| H5 | C08 | C09 | H6 | 160.6° | 61.3° |
