HKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | S | doub | 1.42Å | 1.45Å | |
| O | S | doub | 1.42Å | 1.47Å | |
| S | N01 | sing | 1.66Å | 1.72Å | |
| S | C15 | sing | 1.76Å | 1.82Å | |
| N01 | C12 | sing | 1.39Å | 1.44Å | |
| C20 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| O04 | C13 | sing | 1.36Å | 1.43Å | |
| C18 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | N | sing | 1.40Å | 1.45Å | |
| C11 | C08 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C | N | sing | 1.47Å | 1.50Å | |
| N | C21 | sing | 1.46Å | 1.41Å | |
| O02 | C07 | doub | 1.22Å | 1.21Å | |
| C08 | C07 | sing | 1.48Å | 1.46Å | |
| C08 | C09 | doub | 1.41Å | 1.37Å | Aromatic |
| C14 | C09 | sing | 1.40Å | 1.47Å | Aromatic |
| C14 | O03 | sing | 1.36Å | 1.42Å | |
| C07 | C04 | sing | 1.48Å | 1.46Å | |
| C09 | C10 | sing | 1.47Å | 1.50Å | |
| C04 | C03 | doub | 1.39Å | 1.44Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C05 | sing | 1.48Å | 1.46Å | |
| C10 | O01 | doub | 1.22Å | 1.22Å | |
| C03 | C02 | sing | 1.38Å | 1.43Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.45Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| O03 | H6 | sing | 0.97Å | 0.95Å | |
| O04 | H7 | sing | 0.97Å | 0.95Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | S | O | 101.6° | 123.2° |
| O05 | S | N01 | 110.2° | 106.4° |
| O05 | S | C15 | 111.0° | 106.4° |
| O | S | N01 | 111.9° | 106.4° |
| O | S | C15 | 110.8° | 106.4° |
| N01 | S | C15 | 111.0° | 107.2° |
| S | N01 | C12 | 120.3° | 120.0° |
| S | N01 | H8 | 106.7° | 120.0° |
| S | C15 | C20 | 118.8° | 119.9° |
| S | C15 | C16 | 121.7° | 120.0° |
| N01 | C12 | C11 | 117.3° | 119.8° |
| N01 | C12 | C13 | 122.8° | 119.8° |
| C12 | N01 | H8 | 106.7° | 120.1° |
| C15 | C20 | C19 | 120.4° | 120.1° |
| C20 | C15 | C16 | 119.5° | 120.1° |
| C15 | C20 | H12 | 119.8° | 119.9° |
| C20 | C19 | C18 | 120.1° | 119.9° |
| C20 | C19 | H11 | 119.9° | 120.1° |
| C19 | C20 | H12 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C15 | C16 | H9 | 119.7° | 120.0° |
| C19 | C18 | C17 | 120.5° | 119.9° |
| C19 | C18 | N | 118.5° | 120.1° |
| C18 | C19 | H11 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.0° | 119.9° |
| C17 | C16 | H9 | 119.7° | 119.9° |
| C16 | C17 | H10 | 120.5° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.4° |
| C12 | C11 | C08 | 120.0° | 120.0° |
| C12 | C11 | H5 | 120.0° | 120.0° |
| C12 | C13 | O04 | 122.1° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.2° |
| O04 | C13 | C14 | 118.1° | 119.9° |
| C13 | O04 | H7 | 109.5° | 114.0° |
| C17 | C18 | N | 121.0° | 120.0° |
| C18 | C17 | H10 | 120.5° | 120.1° |
| C18 | N | C | 120.2° | 120.0° |
| C18 | N | C21 | 118.4° | 120.0° |
| C11 | C08 | C07 | 118.7° | 120.5° |
| C11 | C08 | C09 | 120.6° | 119.8° |
| C08 | C11 | H5 | 120.0° | 120.0° |
| C13 | C14 | C09 | 120.1° | 119.7° |
| C13 | C14 | O03 | 119.2° | 120.1° |
| C | N | C21 | 121.4° | 120.0° |
| N | C | H16 | 109.5° | 109.4° |
| N | C | H17 | 109.4° | 109.5° |
| N | C | H18 | 109.5° | 109.4° |
| N | C21 | H13 | 109.5° | 109.5° |
| N | C21 | H14 | 109.5° | 109.5° |
| N | C21 | H15 | 109.5° | 109.5° |
| O02 | C07 | C08 | 119.8° | 120.4° |
| O02 | C07 | C04 | 119.8° | 120.4° |
| C07 | C08 | C09 | 120.7° | 119.7° |
| C08 | C07 | C04 | 120.5° | 119.2° |
| C08 | C09 | C14 | 119.5° | 119.8° |
| C08 | C09 | C10 | 119.2° | 119.7° |
| C09 | C14 | O03 | 120.6° | 120.2° |
| C14 | C09 | C10 | 121.3° | 120.5° |
| C14 | O03 | H6 | 109.5° | 114.0° |
| C07 | C04 | C03 | 119.4° | 120.6° |
| C07 | C04 | C05 | 119.9° | 119.6° |
| C09 | C10 | C05 | 119.5° | 119.3° |
| C09 | C10 | O01 | 120.2° | 120.4° |
| C03 | C04 | C05 | 120.7° | 119.8° |
| C04 | C03 | C02 | 119.5° | 119.8° |
| C04 | C03 | H3 | 120.2° | 120.1° |
| C04 | C05 | C10 | 120.2° | 119.7° |
| C04 | C05 | C06 | 119.1° | 119.7° |
| C05 | C10 | O01 | 120.3° | 120.3° |
| C10 | C05 | C06 | 120.7° | 120.6° |
| C03 | C02 | C01 | 120.4° | 120.5° |
| C03 | C02 | H2 | 119.8° | 119.8° |
| C02 | C03 | H3 | 120.3° | 120.1° |
| C05 | C06 | C01 | 120.3° | 119.8° |
| C05 | C06 | H4 | 119.8° | 120.1° |
| C02 | C01 | C06 | 119.9° | 120.4° |
| C02 | C01 | H1 | 120.1° | 119.8° |
| C01 | C02 | H2 | 119.8° | 119.8° |
| C06 | C01 | H1 | 120.0° | 119.8° |
| C01 | C06 | H4 | 119.9° | 120.1° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H13 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | S | O | N01 | 117.6° | 123.0° |
| O05 | S | O | C15 | 117.9° | 122.9° |
| O05 | S | N01 | C15 | 123.4° | 113.5° |
| O05 | S | N01 | C12 | 170.7° | 173.4° |
| O05 | S | C15 | C20 | 43.8° | 156.2° |
| O05 | S | C15 | C16 | 136.5° | 23.5° |
| O05 | S | N01 | H8 | 49.2° | 6.6° |
| O | S | N01 | C15 | 124.4° | 113.6° |
| O | S | N01 | C12 | 77.1° | 53.7° |
| O | S | C15 | C20 | 155.8° | 23.3° |
| O | S | C15 | C16 | 24.4° | 156.4° |
| O | S | N01 | H8 | 161.4° | 126.3° |
| S | N01 | C12 | H8 | 121.5° | 180.0° |
| N01 | S | C15 | C20 | 79.2° | 90.3° |
| N01 | S | C15 | C16 | 100.6° | 90.0° |
| S | N01 | C12 | C11 | 37.4° | 35.6° |
| S | N01 | C12 | C13 | 142.1° | 144.5° |
| C15 | S | N01 | C12 | 47.3° | 59.9° |
| S | C15 | C20 | C16 | 179.8° | 179.7° |
| S | C15 | C20 | C19 | 179.6° | 179.7° |
| S | C15 | C16 | C17 | 179.8° | 180.0° |
| C15 | S | N01 | H8 | 74.2° | 120.1° |
| S | C15 | C16 | H9 | 0.3° | 0.1° |
| S | C15 | C20 | H12 | 0.4° | 0.0° |
| N01 | C12 | C11 | C13 | 179.5° | 179.9° |
| N01 | C12 | C13 | O04 | 0.5° | 0.0° |
| N01 | C12 | C11 | C08 | 179.6° | 180.0° |
| N01 | C12 | C13 | C14 | 179.6° | 180.0° |
| N01 | C12 | C11 | H5 | 0.4° | 0.0° |
| C15 | C20 | C19 | H12 | 180.0° | 179.7° |
| C15 | C20 | C19 | C18 | 0.4° | 0.6° |
| C20 | C15 | C16 | C17 | 0.0° | 0.3° |
| C20 | C15 | C16 | H9 | 180.0° | 179.8° |
| C15 | C20 | C19 | H11 | 179.6° | 179.7° |
| C19 | C20 | C15 | C16 | 0.2° | 0.6° |
| C20 | C19 | C18 | H11 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.5° | 0.3° |
| C20 | C19 | C18 | N | 179.0° | 179.7° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C16 | C15 | C20 | H12 | 179.8° | 179.7° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | N | 178.5° | 180.0° |
| C19 | C18 | N | C | 3.4° | 5.1° |
| C19 | C18 | N | C21 | 179.5° | 174.9° |
| C19 | C18 | C17 | H10 | 179.8° | 180.0° |
| C18 | C19 | C20 | H12 | 179.6° | 179.7° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | N | 178.8° | 180.0° |
| C11 | C12 | C13 | O04 | 180.0° | 180.0° |
| C12 | C11 | C08 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C08 | C07 | 179.8° | 180.0° |
| C12 | C11 | C08 | C09 | 0.1° | 0.1° |
| C11 | C12 | N01 | H8 | 158.9° | 144.4° |
| C12 | C13 | O04 | C14 | 179.9° | 180.0° |
| C13 | C12 | C11 | C08 | 0.1° | 0.0° |
| C12 | C13 | C14 | C09 | 0.1° | 0.1° |
| C12 | C13 | C14 | O03 | 179.7° | 180.0° |
| C13 | C12 | C11 | H5 | 179.9° | 180.0° |
| C12 | C13 | O04 | H7 | 180.0° | 90.0° |
| C13 | C12 | N01 | H8 | 20.6° | 35.6° |
| O04 | C13 | C14 | C09 | 180.0° | 179.9° |
| O04 | C13 | C14 | O03 | 0.4° | 0.0° |
| C17 | C18 | N | C | 175.2° | 174.9° |
| C17 | C18 | N | C21 | 2.0° | 5.1° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| C17 | C18 | C19 | H11 | 179.6° | 180.0° |
| C18 | N | C | C21 | 177.1° | 180.0° |
| N | C18 | C17 | H10 | 1.2° | 0.0° |
| N | C18 | C19 | H11 | 1.0° | 0.0° |
| C18 | N | C21 | H13 | 180.0° | 90.0° |
| C18 | N | C21 | H14 | 60.0° | 150.0° |
| C18 | N | C21 | H15 | 60.0° | 30.0° |
| C18 | N | C | H16 | 180.0° | 5.1° |
| C18 | N | C | H17 | 60.0° | 114.9° |
| C18 | N | C | H18 | 60.0° | 125.1° |
| C11 | C08 | C07 | O02 | 0.0° | 13.8° |
| C11 | C08 | C07 | C09 | 179.8° | 180.0° |
| C11 | C08 | C09 | C14 | 0.1° | 0.1° |
| C11 | C08 | C07 | C04 | 179.8° | 166.1° |
| C11 | C08 | C09 | C10 | 179.8° | 179.9° |
| C13 | C14 | C09 | C08 | 0.0° | 0.1° |
| C13 | C14 | C09 | O03 | 179.6° | 179.9° |
| C13 | C14 | C09 | C10 | 179.8° | 179.9° |
| C13 | C14 | O03 | H6 | 179.8° | 90.0° |
| C14 | C13 | O04 | H7 | 0.1° | 90.0° |
| C | N | C21 | H13 | 2.8° | 90.0° |
| C | N | C21 | H14 | 117.2° | 29.9° |
| C | N | C21 | H15 | 122.8° | 150.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 119.9° |
| N | C | H17 | H18 | 120.0° | 119.9° |
| N | C21 | H13 | H14 | 120.0° | 120.0° |
| N | C21 | H13 | H15 | 120.0° | 120.0° |
| N | C21 | H14 | H15 | 120.0° | 120.0° |
| C21 | N | C | H16 | 2.9° | 174.9° |
| C21 | N | C | H17 | 122.9° | 65.0° |
| C21 | N | C | H18 | 117.1° | 54.9° |
| O02 | C07 | C08 | C04 | 179.7° | 179.9° |
| O02 | C07 | C08 | C09 | 179.9° | 166.3° |
| O02 | C07 | C04 | C03 | 0.1° | 13.6° |
| O02 | C07 | C04 | C05 | 179.8° | 166.3° |
| C07 | C08 | C09 | C14 | 179.8° | 179.9° |
| C07 | C08 | C09 | C10 | 0.3° | 0.1° |
| C08 | C07 | C04 | C03 | 179.6° | 166.3° |
| C08 | C07 | C04 | C05 | 0.4° | 13.7° |
| C07 | C08 | C11 | H5 | 0.2° | 0.0° |
| C08 | C09 | C14 | C10 | 179.9° | 180.0° |
| C08 | C09 | C14 | O03 | 179.6° | 179.9° |
| C09 | C08 | C07 | C04 | 0.4° | 13.8° |
| C08 | C09 | C10 | C05 | 0.3° | 13.7° |
| C08 | C09 | C10 | O01 | 179.8° | 166.2° |
| C09 | C08 | C11 | H5 | 179.9° | 179.9° |
| C14 | C09 | C10 | C05 | 179.8° | 166.3° |
| C14 | C09 | C10 | O01 | 0.0° | 13.8° |
| C09 | C14 | O03 | H6 | 0.2° | 90.1° |
| O03 | C14 | C09 | C10 | 0.3° | 0.0° |
| C07 | C04 | C03 | C05 | 179.9° | 180.0° |
| C07 | C04 | C05 | C10 | 0.4° | 0.0° |
| C07 | C04 | C03 | C02 | 179.9° | 179.9° |
| C07 | C04 | C05 | C06 | 179.8° | 179.8° |
| C07 | C04 | C03 | H3 | 0.1° | 0.0° |
| C09 | C10 | C05 | C04 | 0.3° | 13.8° |
| C09 | C10 | C05 | O01 | 179.9° | 179.9° |
| C09 | C10 | C05 | C06 | 179.9° | 166.4° |
| C03 | C04 | C05 | C10 | 179.7° | 179.9° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.2° |
| C04 | C03 | C02 | C01 | 0.4° | 0.0° |
| C04 | C03 | C02 | H2 | 179.6° | 179.9° |
| C04 | C05 | C10 | C06 | 179.8° | 179.8° |
| C04 | C05 | C10 | O01 | 179.8° | 166.2° |
| C05 | C04 | C03 | C02 | 0.2° | 0.1° |
| C04 | C05 | C06 | C01 | 0.3° | 0.5° |
| C05 | C04 | C03 | H3 | 179.8° | 179.9° |
| C04 | C05 | C06 | H4 | 179.7° | 180.0° |
| C10 | C05 | C06 | C01 | 179.5° | 179.7° |
| C10 | C05 | C06 | H4 | 0.5° | 0.3° |
| O01 | C10 | C05 | C06 | 0.0° | 13.6° |
| C03 | C02 | C01 | H2 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 0.2° | 0.4° |
| C03 | C02 | C01 | H1 | 179.8° | 179.9° |
| C05 | C06 | C01 | C02 | 0.1° | 0.6° |
| C05 | C06 | C01 | H4 | 180.0° | 179.5° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | H3 | 179.6° | 180.0° |
| C02 | C01 | C06 | H4 | 179.9° | 179.9° |
| C06 | C01 | C02 | H2 | 179.8° | 179.8° |
| H1 | C01 | C02 | H2 | 0.2° | 0.0° |
| H1 | C01 | C06 | H4 | 0.1° | 0.2° |
| H2 | C02 | C03 | H3 | 0.4° | 0.1° |
| H9 | C16 | C17 | H10 | 0.0° | 0.1° |
| H11 | C19 | C20 | H12 | 0.4° | 0.0° |
| H13 | C21 | H14 | H15 | 120.0° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.1° |
