HLK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F19 | C17 | sing | 1.40Å | 1.36Å | |
| C17 | F20 | sing | 1.40Å | 1.36Å | |
| C17 | F18 | sing | 1.40Å | 1.36Å | |
| C17 | C04 | sing | 1.51Å | 1.52Å | |
| N03 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| N03 | C02 | sing | 1.33Å | 1.32Å | Aromatic |
| N01 | C02 | sing | 1.39Å | 1.45Å | |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | N07 | sing | 1.39Å | 1.45Å | |
| F13 | C12 | sing | 1.35Å | 1.36Å | |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.46Å | |
| C15 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F19 | C17 | F20 | 110.2° | 109.5° |
| F19 | C17 | F18 | 109.4° | 109.5° |
| F19 | C17 | C04 | 109.7° | 109.5° |
| F20 | C17 | F18 | 109.2° | 109.5° |
| F20 | C17 | C04 | 109.0° | 109.4° |
| F18 | C17 | C04 | 109.3° | 109.5° |
| C17 | C04 | N03 | 120.7° | 119.6° |
| C17 | C04 | C05 | 119.2° | 119.5° |
| C04 | N03 | C02 | 121.4° | 121.8° |
| N03 | C04 | C05 | 120.1° | 120.9° |
| N03 | C02 | N01 | 120.6° | 119.7° |
| N03 | C02 | C16 | 121.8° | 120.7° |
| N01 | C02 | C16 | 117.6° | 119.6° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | N01 | H012 | 109.4° | 120.0° |
| C04 | C05 | C06 | 119.8° | 119.2° |
| C04 | C05 | H051 | 120.1° | 120.4° |
| C02 | C16 | C06 | 118.3° | 119.0° |
| C02 | C16 | H161 | 120.8° | 120.5° |
| C05 | C06 | C16 | 118.6° | 118.3° |
| C05 | C06 | N07 | 121.1° | 120.8° |
| C06 | C05 | H051 | 120.1° | 120.4° |
| C16 | C06 | N07 | 120.4° | 120.9° |
| C06 | C16 | H161 | 120.8° | 120.5° |
| C06 | N07 | C08 | 120.3° | 120.0° |
| C06 | N07 | H071 | 106.7° | 120.0° |
| F13 | C12 | C14 | 118.2° | 120.1° |
| F13 | C12 | C11 | 122.3° | 120.0° |
| C14 | C12 | C11 | 119.6° | 119.9° |
| C12 | C14 | C15 | 121.2° | 120.0° |
| C12 | C14 | H141 | 119.4° | 120.0° |
| C12 | C11 | C10 | 119.6° | 120.0° |
| C12 | C11 | H111 | 120.2° | 120.0° |
| C14 | C15 | C09 | 119.7° | 120.0° |
| C14 | C15 | H151 | 120.1° | 120.0° |
| C15 | C14 | H141 | 119.4° | 120.0° |
| C11 | C10 | C09 | 119.8° | 120.0° |
| C11 | C10 | H101 | 120.1° | 120.0° |
| C10 | C11 | H111 | 120.2° | 120.0° |
| N07 | C08 | C09 | 107.7° | 109.5° |
| N07 | C08 | H081 | 109.9° | 109.5° |
| N07 | C08 | H082 | 109.9° | 109.5° |
| C08 | N07 | H071 | 106.7° | 120.0° |
| C15 | C09 | C10 | 120.2° | 120.1° |
| C15 | C09 | C08 | 116.7° | 119.9° |
| C09 | C15 | H151 | 120.2° | 120.0° |
| C10 | C09 | C08 | 123.2° | 120.0° |
| C09 | C10 | H101 | 120.1° | 120.0° |
| C09 | C08 | H081 | 109.9° | 109.5° |
| C09 | C08 | H082 | 109.9° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H011 | N01 | H012 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F19 | C17 | F20 | F18 | 120.2° | 120.0° |
| F19 | C17 | F20 | C04 | 120.4° | 120.0° |
| F19 | C17 | F18 | C04 | 120.1° | 120.0° |
| F19 | C17 | C04 | N03 | 31.8° | 150.0° |
| F19 | C17 | C04 | C05 | 148.1° | 30.0° |
| F20 | C17 | F18 | C04 | 119.2° | 120.0° |
| F20 | C17 | C04 | N03 | 88.9° | 90.0° |
| F20 | C17 | C04 | C05 | 91.2° | 90.0° |
| F18 | C17 | C04 | N03 | 151.8° | 30.0° |
| F18 | C17 | C04 | C05 | 28.1° | 150.0° |
| C17 | C04 | N03 | C05 | 179.9° | 180.0° |
| C17 | C04 | N03 | C02 | 180.0° | 179.9° |
| C17 | C04 | C05 | C06 | 179.9° | 179.8° |
| C17 | C04 | C05 | H051 | 0.1° | 0.0° |
| C04 | N03 | C02 | N01 | 180.0° | 179.7° |
| C04 | N03 | C02 | C16 | 0.2° | 0.1° |
| N03 | C04 | C05 | C06 | 0.0° | 0.2° |
| N03 | C04 | C05 | H051 | 180.0° | 180.0° |
| N03 | C02 | N01 | C16 | 179.9° | 179.8° |
| C02 | N03 | C04 | C05 | 0.1° | 0.1° |
| N03 | C02 | C16 | C06 | 0.1° | 0.1° |
| N03 | C02 | C16 | H161 | 179.9° | 179.8° |
| N03 | C02 | N01 | H011 | 0.0° | 179.8° |
| N03 | C02 | N01 | H012 | 120.0° | 0.3° |
| N01 | C02 | C16 | C06 | 179.9° | 180.0° |
| N01 | C02 | C16 | H161 | 0.1° | 0.1° |
| C02 | N01 | H011 | H012 | 120.0° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 179.7° |
| C04 | C05 | C06 | C16 | 0.1° | 0.5° |
| C04 | C05 | C06 | N07 | 179.7° | 180.0° |
| C02 | C16 | C06 | C05 | 0.1° | 0.4° |
| C02 | C16 | C06 | H161 | 180.0° | 179.9° |
| C02 | C16 | C06 | N07 | 179.7° | 179.9° |
| C16 | C02 | N01 | H011 | 179.9° | 0.0° |
| C16 | C02 | N01 | H012 | 60.1° | 179.9° |
| C05 | C06 | C16 | N07 | 179.6° | 179.5° |
| C05 | C06 | N07 | C08 | 178.7° | 180.0° |
| C05 | C06 | C16 | H161 | 179.9° | 179.5° |
| C05 | C06 | N07 | H071 | 59.8° | 0.0° |
| C16 | C06 | N07 | C08 | 1.7° | 0.5° |
| C16 | C06 | C05 | H051 | 179.9° | 179.8° |
| C16 | C06 | N07 | H071 | 119.8° | 179.6° |
| C06 | N07 | C08 | H071 | 121.5° | 179.9° |
| C06 | N07 | C08 | C09 | 77.2° | 180.0° |
| N07 | C06 | C05 | H051 | 0.3° | 0.3° |
| C06 | N07 | C08 | H081 | 42.5° | 59.9° |
| C06 | N07 | C08 | H082 | 163.1° | 60.0° |
| N07 | C06 | C16 | H161 | 0.3° | 0.1° |
| F13 | C12 | C14 | C11 | 180.0° | 179.7° |
| F13 | C12 | C14 | C15 | 180.0° | 180.0° |
| F13 | C12 | C11 | C10 | 179.9° | 179.7° |
| F13 | C12 | C11 | H111 | 0.1° | 0.3° |
| F13 | C12 | C14 | H141 | 0.0° | 0.3° |
| C12 | C14 | C15 | H141 | 180.0° | 179.7° |
| C14 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C14 | C15 | C09 | 0.1° | 0.5° |
| C12 | C14 | C15 | H151 | 179.9° | 179.9° |
| C14 | C12 | C11 | H111 | 179.9° | 180.0° |
| C11 | C12 | C14 | C15 | 0.1° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.3° | 0.0° |
| C12 | C11 | C10 | H101 | 179.7° | 179.7° |
| C11 | C12 | C14 | H141 | 179.9° | 180.0° |
| C14 | C15 | C09 | H151 | 180.0° | 179.6° |
| C14 | C15 | C09 | C10 | 0.4° | 0.4° |
| C14 | C15 | C09 | C08 | 179.7° | 179.5° |
| C11 | C10 | C09 | C15 | 0.5° | 0.2° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | C08 | 179.8° | 179.8° |
| N07 | C08 | C09 | C15 | 46.4° | 90.0° |
| N07 | C08 | C09 | C10 | 133.0° | 89.9° |
| N07 | C08 | C09 | H081 | 119.7° | 120.0° |
| N07 | C08 | C09 | H082 | 119.7° | 120.0° |
| N07 | C08 | H081 | H082 | 120.8° | 120.0° |
| C15 | C09 | C10 | C08 | 179.3° | 179.9° |
| C15 | C09 | C10 | H101 | 179.5° | 179.9° |
| C15 | C09 | C08 | H081 | 166.1° | 30.0° |
| C15 | C09 | C08 | H082 | 73.4° | 150.0° |
| C09 | C15 | C14 | H141 | 179.9° | 179.8° |
| C10 | C09 | C15 | H151 | 179.6° | 180.0° |
| C10 | C09 | C08 | H081 | 13.2° | 150.0° |
| C10 | C09 | C08 | H082 | 107.3° | 30.0° |
| C09 | C10 | C11 | H111 | 179.7° | 180.0° |
| C08 | C09 | C10 | H101 | 0.2° | 0.0° |
| C08 | C09 | C15 | H151 | 0.2° | 0.0° |
| C09 | C08 | H081 | H082 | 120.8° | 120.0° |
| C09 | C08 | N07 | H071 | 161.3° | 0.1° |
| H101 | C10 | C11 | H111 | 0.4° | 0.3° |
| H151 | C15 | C14 | H141 | 0.1° | 0.3° |
| H081 | C08 | N07 | H071 | 79.0° | 120.0° |
| H082 | C08 | N07 | H071 | 41.6° | 120.0° |
