HWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.42Å | |
| C19 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| O20 | C12 | sing | 1.44Å | 1.42Å | |
| C14 | O13 | sing | 1.36Å | 1.41Å | |
| C12 | O13 | sing | 1.44Å | 1.42Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C04 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.48Å | 1.53Å | |
| C09 | C10 | sing | 1.51Å | 1.52Å | |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.35Å | 1.25Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| O03 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 118.4° | 120.1° |
| C06 | C07 | C08 | 121.7° | 120.3° |
| C07 | C06 | H6 | 120.8° | 119.9° |
| C06 | C07 | H7 | 119.1° | 119.8° |
| C06 | C05 | C04 | 120.2° | 119.9° |
| C06 | C05 | H5 | 119.9° | 120.1° |
| C05 | C06 | H6 | 120.8° | 119.9° |
| C18 | C17 | C16 | 120.6° | 120.1° |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C18 | C17 | H4 | 119.7° | 119.9° |
| C17 | C18 | H13 | 120.3° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.2° |
| C16 | C17 | H4 | 119.7° | 120.0° |
| C17 | C16 | H12 | 120.0° | 119.9° |
| C07 | C08 | C09 | 119.7° | 120.2° |
| C08 | C07 | H7 | 119.1° | 119.9° |
| C07 | C08 | H8 | 120.1° | 119.9° |
| C18 | C19 | O20 | 131.6° | 131.5° |
| C18 | C19 | C14 | 119.9° | 119.8° |
| C19 | C18 | H13 | 120.3° | 120.0° |
| C16 | C15 | C14 | 119.3° | 120.0° |
| C16 | C15 | H3 | 120.3° | 120.0° |
| C15 | C16 | H12 | 120.0° | 119.9° |
| C05 | C04 | C09 | 121.1° | 119.7° |
| C05 | C04 | C02 | 118.1° | 120.2° |
| C04 | C05 | H5 | 119.9° | 120.0° |
| O20 | C19 | C14 | 108.4° | 108.6° |
| C19 | O20 | C12 | 106.0° | 105.7° |
| C19 | C14 | C15 | 120.8° | 119.8° |
| C19 | C14 | O13 | 108.9° | 108.6° |
| C15 | C14 | O13 | 130.3° | 131.5° |
| C14 | C15 | H3 | 120.4° | 120.0° |
| C08 | C09 | C04 | 118.8° | 119.9° |
| C08 | C09 | C10 | 118.4° | 120.1° |
| C09 | C08 | H8 | 120.2° | 119.9° |
| O20 | C12 | O13 | 107.1° | 103.9° |
| O20 | C12 | C11 | 110.6° | 110.8° |
| O20 | C12 | H11 | 110.5° | 110.3° |
| C14 | O13 | C12 | 106.1° | 105.5° |
| O13 | C12 | C11 | 109.0° | 110.6° |
| O13 | C12 | H11 | 110.5° | 110.6° |
| C12 | C11 | C10 | 111.8° | 109.5° |
| C12 | C11 | H9 | 108.9° | 109.4° |
| C12 | C11 | H10 | 108.9° | 109.4° |
| C11 | C12 | H11 | 109.0° | 110.5° |
| C09 | C04 | C02 | 120.7° | 120.2° |
| C04 | C09 | C10 | 122.8° | 120.0° |
| C04 | C02 | O01 | 117.2° | 120.0° |
| C04 | C02 | O03 | 121.4° | 120.0° |
| C09 | C10 | C11 | 111.3° | 109.4° |
| C09 | C10 | H1 | 109.0° | 109.5° |
| C09 | C10 | H2 | 109.0° | 109.5° |
| O01 | C02 | O03 | 121.2° | 120.0° |
| C02 | O03 | H14 | 109.5° | 117.0° |
| C11 | C10 | H1 | 109.0° | 109.5° |
| C11 | C10 | H2 | 109.0° | 109.5° |
| C10 | C11 | H9 | 108.9° | 109.5° |
| C10 | C11 | H10 | 108.9° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H6 | 180.0° | 179.9° |
| C06 | C07 | C08 | H7 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.5° | 0.1° |
| C06 | C07 | C08 | C09 | 0.4° | 0.1° |
| C07 | C06 | C05 | H5 | 179.5° | 180.0° |
| C06 | C07 | C08 | H8 | 179.6° | 180.0° |
| C05 | C06 | C07 | C08 | 0.4° | 0.1° |
| C06 | C05 | C04 | H5 | 180.0° | 179.9° |
| C06 | C05 | C04 | C09 | 0.6° | 0.1° |
| C06 | C05 | C04 | C02 | 178.6° | 179.7° |
| C05 | C06 | C07 | H7 | 179.6° | 179.9° |
| C18 | C17 | C16 | H4 | 180.0° | 179.2° |
| C17 | C18 | C19 | H13 | 180.0° | 179.1° |
| C18 | C17 | C16 | C15 | 0.9° | 0.5° |
| C17 | C18 | C19 | O20 | 179.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.0° | 0.6° |
| C18 | C17 | C16 | H12 | 179.2° | 179.5° |
| C16 | C17 | C18 | C19 | 0.4° | 0.8° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.0° |
| C17 | C16 | C15 | H3 | 179.1° | 179.7° |
| C16 | C17 | C18 | H13 | 179.6° | 180.0° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C07 | C08 | C09 | C04 | 0.5° | 0.1° |
| C07 | C08 | C09 | C10 | 179.7° | 179.7° |
| C08 | C07 | C06 | H6 | 179.6° | 180.0° |
| C18 | C19 | O20 | C14 | 179.1° | 179.4° |
| C18 | C19 | C14 | C15 | 0.0° | 0.0° |
| C18 | C19 | O20 | C12 | 169.7° | 162.8° |
| C18 | C19 | C14 | O13 | 179.2° | 179.9° |
| C19 | C18 | C17 | H4 | 179.5° | 179.9° |
| C16 | C15 | C14 | C19 | 0.4° | 0.3° |
| C16 | C15 | C14 | H3 | 180.0° | 179.7° |
| C16 | C15 | C14 | O13 | 179.5° | 179.8° |
| C15 | C16 | C17 | H4 | 179.1° | 179.7° |
| C05 | C04 | C09 | C08 | 0.6° | 0.1° |
| C05 | C04 | C09 | C02 | 178.0° | 179.8° |
| C05 | C04 | C09 | C10 | 179.7° | 179.7° |
| C05 | C04 | C02 | O01 | 0.2° | 175.0° |
| C05 | C04 | C02 | O03 | 175.4° | 5.1° |
| C04 | C05 | C06 | H6 | 179.5° | 180.0° |
| O20 | C19 | C14 | C15 | 179.3° | 179.5° |
| O20 | C19 | C14 | O13 | 0.0° | 0.5° |
| C19 | O20 | C12 | O13 | 17.9° | 26.5° |
| C19 | O20 | C12 | C11 | 136.7° | 145.3° |
| C19 | O20 | C12 | H11 | 102.5° | 92.0° |
| O20 | C19 | C18 | H13 | 1.0° | 1.0° |
| C19 | C14 | C15 | O13 | 179.1° | 179.9° |
| C14 | C19 | O20 | C12 | 11.1° | 16.6° |
| C19 | C14 | O13 | C12 | 11.1° | 17.3° |
| C19 | C14 | C15 | H3 | 179.6° | 180.0° |
| C14 | C19 | C18 | H13 | 180.0° | 179.7° |
| C15 | C14 | O13 | C12 | 169.7° | 162.7° |
| C14 | C15 | C16 | H12 | 179.2° | 179.9° |
| C08 | C09 | C04 | C10 | 179.1° | 179.6° |
| C08 | C09 | C04 | C02 | 178.6° | 179.7° |
| C08 | C09 | C10 | C11 | 92.5° | 101.8° |
| C08 | C09 | C10 | H1 | 147.2° | 18.2° |
| C08 | C09 | C10 | H2 | 27.7° | 138.2° |
| C09 | C08 | C07 | H7 | 179.6° | 179.9° |
| O20 | C12 | O13 | C14 | 18.0° | 26.7° |
| O20 | C12 | O13 | C11 | 119.7° | 118.9° |
| O20 | C12 | O13 | H11 | 120.4° | 118.3° |
| O20 | C12 | C11 | H11 | 121.7° | 122.6° |
| O20 | C12 | C11 | C10 | 177.5° | 70.4° |
| O20 | C12 | C11 | H9 | 62.1° | 49.6° |
| O20 | C12 | C11 | H10 | 57.2° | 169.6° |
| C14 | O13 | C12 | C11 | 137.7° | 145.7° |
| O13 | C14 | C15 | H3 | 0.5° | 0.1° |
| C14 | O13 | C12 | H11 | 102.5° | 91.6° |
| O13 | C12 | C11 | H11 | 120.8° | 122.7° |
| O13 | C12 | C11 | C10 | 64.9° | 175.0° |
| O13 | C12 | C11 | H9 | 55.5° | 65.0° |
| O13 | C12 | C11 | H10 | 174.7° | 55.0° |
| C12 | C11 | C10 | C09 | 53.3° | 180.0° |
| C12 | C11 | C10 | H9 | 120.4° | 119.9° |
| C12 | C11 | C10 | H10 | 120.3° | 120.0° |
| C12 | C11 | C10 | H1 | 173.6° | 60.0° |
| C12 | C11 | C10 | H2 | 66.9° | 60.0° |
| C12 | C11 | H9 | H10 | 118.9° | 120.0° |
| C09 | C04 | C02 | O01 | 178.2° | 4.8° |
| C09 | C04 | C02 | O03 | 2.6° | 175.1° |
| C04 | C09 | C10 | C11 | 86.5° | 78.6° |
| C04 | C09 | C10 | H1 | 33.7° | 161.4° |
| C04 | C09 | C10 | H2 | 153.2° | 41.4° |
| C09 | C04 | C05 | H5 | 179.4° | 180.0° |
| C04 | C09 | C08 | H8 | 179.5° | 180.0° |
| C02 | C04 | C09 | C10 | 2.3° | 0.1° |
| C04 | C02 | O01 | O03 | 175.6° | 179.9° |
| C02 | C04 | C05 | H5 | 1.4° | 0.3° |
| C04 | C02 | O03 | H14 | 175.4° | 180.0° |
| C09 | C10 | C11 | H1 | 120.3° | 120.0° |
| C09 | C10 | C11 | H2 | 120.3° | 120.0° |
| C09 | C10 | H1 | H2 | 119.2° | 120.0° |
| C10 | C09 | C08 | H8 | 0.3° | 0.3° |
| C09 | C10 | C11 | H9 | 173.7° | 60.1° |
| C09 | C10 | C11 | H10 | 67.0° | 60.0° |
| O01 | C02 | O03 | H14 | 0.0° | 0.0° |
| C11 | C10 | H1 | H2 | 119.2° | 120.0° |
| C10 | C11 | H9 | H10 | 119.0° | 120.1° |
| C10 | C11 | C12 | H11 | 55.9° | 52.3° |
| H1 | C10 | C11 | H9 | 66.0° | 179.9° |
| H1 | C10 | C11 | H10 | 53.3° | 60.0° |
| H2 | C10 | C11 | H9 | 53.4° | 60.0° |
| H2 | C10 | C11 | H10 | 172.7° | 180.0° |
| H3 | C15 | C16 | H12 | 0.8° | 0.3° |
| H4 | C17 | C16 | H12 | 0.9° | 0.3° |
| H4 | C17 | C18 | H13 | 0.5° | 0.8° |
| H5 | C05 | C06 | H6 | 0.5° | 0.1° |
| H6 | C06 | C07 | H7 | 0.4° | 0.0° |
| H7 | C07 | C08 | H8 | 0.4° | 0.0° |
| H9 | C11 | C12 | H11 | 176.2° | 172.2° |
| H10 | C11 | C12 | H11 | 64.5° | 67.8° |
