HL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | O30 | sing | 1.43Å | 1.43Å | |
| O30 | C25 | sing | 1.36Å | 1.37Å | |
| O27 | C28 | sing | 1.43Å | 1.43Å | |
| O27 | C24 | sing | 1.36Å | 1.37Å | |
| C25 | C24 | doub | 1.40Å | 1.48Å | Aromatic |
| C25 | C26 | sing | 1.36Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.36Å | 1.39Å | Aromatic |
| C26 | C20 | doub | 1.41Å | 1.39Å | Aromatic |
| C23 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| C20 | C17 | sing | 1.42Å | 1.49Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C13 | sing | 1.41Å | 1.49Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.49Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C22 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | O11 | sing | 1.36Å | 1.36Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| O11 | C10 | sing | 1.43Å | 1.42Å | |
| C15 | C10 | sing | 1.53Å | 1.53Å | |
| C15 | N16 | sing | 1.47Å | 1.49Å | |
| C10 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| F7 | C1 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | F9 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | F8 | sing | 1.35Å | 1.34Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| N16 | H7 | sing | 1.01Å | 1.00Å | |
| N16 | H8 | sing | 1.01Å | 1.00Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | O30 | C25 | 124.4° | 117.0° |
| O30 | C31 | H17 | 109.5° | 109.5° |
| O30 | C31 | H18 | 109.5° | 109.5° |
| O30 | C31 | H19 | 109.5° | 109.5° |
| O30 | C25 | C24 | 118.1° | 119.7° |
| O30 | C25 | C26 | 121.8° | 119.6° |
| C28 | O27 | C24 | 122.4° | 117.0° |
| O27 | C28 | H14 | 109.5° | 109.5° |
| O27 | C28 | H15 | 109.4° | 109.5° |
| O27 | C28 | H16 | 109.5° | 109.5° |
| O27 | C24 | C25 | 118.0° | 119.5° |
| O27 | C24 | C23 | 122.0° | 119.6° |
| C24 | C25 | C26 | 120.1° | 120.8° |
| C25 | C24 | C23 | 120.0° | 120.9° |
| C25 | C26 | C20 | 120.2° | 119.6° |
| C25 | C26 | H13 | 119.9° | 120.2° |
| C24 | C23 | C17 | 119.9° | 119.6° |
| C24 | C23 | H12 | 120.1° | 120.2° |
| C26 | C20 | C17 | 119.9° | 119.6° |
| C26 | C20 | C21 | 119.3° | 121.2° |
| C20 | C26 | H13 | 119.9° | 120.2° |
| C23 | C17 | C20 | 120.0° | 119.5° |
| C23 | C17 | C13 | 122.5° | 120.8° |
| C17 | C23 | H12 | 120.0° | 120.2° |
| C17 | C20 | C21 | 120.9° | 119.3° |
| C20 | C17 | C13 | 117.4° | 119.7° |
| C20 | C21 | C22 | 121.8° | 119.7° |
| C20 | C21 | H10 | 119.1° | 120.2° |
| C17 | C13 | C12 | 117.2° | 119.7° |
| C17 | C13 | C14 | 122.2° | 118.6° |
| C21 | C22 | C12 | 121.4° | 121.4° |
| C22 | C21 | H10 | 119.1° | 120.2° |
| C21 | C22 | H11 | 119.3° | 119.3° |
| C12 | C13 | C14 | 120.6° | 121.7° |
| C13 | C12 | C22 | 121.4° | 120.4° |
| C13 | C12 | O11 | 119.2° | 121.8° |
| C13 | C14 | C15 | 111.9° | 109.8° |
| C13 | C14 | H4 | 108.9° | 109.4° |
| C13 | C14 | H5 | 108.9° | 109.4° |
| C22 | C12 | O11 | 119.4° | 117.8° |
| C12 | C22 | H11 | 119.3° | 119.3° |
| C12 | O11 | C10 | 119.4° | 118.1° |
| C14 | C15 | C10 | 111.1° | 108.1° |
| C14 | C15 | N16 | 109.9° | 109.7° |
| C15 | C14 | H4 | 108.9° | 109.4° |
| C15 | C14 | H5 | 108.9° | 109.4° |
| C14 | C15 | H6 | 108.1° | 109.7° |
| O11 | C10 | C15 | 110.2° | 108.3° |
| O11 | C10 | C2 | 106.3° | 109.7° |
| O11 | C10 | H3 | 110.0° | 109.7° |
| C10 | C15 | N16 | 110.8° | 109.8° |
| C15 | C10 | C2 | 112.5° | 109.7° |
| C15 | C10 | H3 | 108.6° | 109.7° |
| C10 | C15 | H6 | 108.2° | 109.7° |
| N16 | C15 | H6 | 108.6° | 109.8° |
| C15 | N16 | H7 | 109.5° | 111.0° |
| C15 | N16 | H8 | 109.5° | 111.0° |
| C10 | C2 | C3 | 119.5° | 119.9° |
| C10 | C2 | C1 | 120.1° | 120.0° |
| C2 | C10 | H3 | 109.2° | 109.7° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H1 | 119.9° | 120.0° |
| C2 | C1 | F7 | 120.5° | 120.0° |
| C2 | C1 | C6 | 119.5° | 120.0° |
| F7 | C1 | C6 | 119.9° | 120.0° |
| C3 | C4 | F9 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C4 | C3 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H2 | 119.9° | 120.0° |
| F9 | C4 | C5 | 120.8° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | F8 | 120.2° | 120.0° |
| C6 | C5 | F8 | 119.3° | 120.0° |
| C5 | C6 | H2 | 119.9° | 120.0° |
| H4 | C14 | H5 | 109.5° | 109.4° |
| H7 | N16 | H8 | 109.4° | 111.0° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H14 | C28 | H16 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.4° |
| H17 | C31 | H18 | 109.5° | 109.5° |
| H17 | C31 | H19 | 109.4° | 109.4° |
| H18 | C31 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | O30 | C25 | C24 | 143.4° | 180.0° |
| C31 | O30 | C25 | C26 | 37.5° | 0.0° |
| O30 | C31 | H17 | H18 | 120.0° | 120.0° |
| O30 | C31 | H17 | H19 | 120.0° | 120.0° |
| O30 | C31 | H18 | H19 | 120.0° | 120.0° |
| O30 | C25 | C24 | O27 | 0.6° | 0.0° |
| O30 | C25 | C24 | C26 | 179.1° | 180.0° |
| O30 | C25 | C24 | C23 | 179.5° | 180.0° |
| O30 | C25 | C26 | C20 | 179.6° | 180.0° |
| O30 | C25 | C26 | H13 | 0.3° | 0.1° |
| C25 | O30 | C31 | H17 | 180.0° | 60.0° |
| C25 | O30 | C31 | H18 | 60.0° | 60.0° |
| C25 | O30 | C31 | H19 | 60.0° | 179.9° |
| C28 | O27 | C24 | C25 | 159.3° | 180.0° |
| C28 | O27 | C24 | C23 | 20.6° | 0.0° |
| O27 | C28 | H14 | H15 | 120.0° | 120.0° |
| O27 | C28 | H14 | H16 | 120.0° | 120.0° |
| O27 | C28 | H15 | H16 | 120.0° | 120.0° |
| O27 | C24 | C25 | C23 | 180.0° | 180.0° |
| O27 | C24 | C25 | C26 | 179.7° | 180.0° |
| O27 | C24 | C23 | C17 | 179.9° | 180.0° |
| O27 | C24 | C23 | H12 | 0.1° | 0.0° |
| C24 | O27 | C28 | H14 | 180.0° | 180.0° |
| C24 | O27 | C28 | H15 | 60.0° | 60.0° |
| C24 | O27 | C28 | H16 | 60.0° | 60.0° |
| C24 | C25 | C26 | C20 | 0.6° | 0.0° |
| C25 | C24 | C23 | C17 | 0.0° | 0.0° |
| C25 | C24 | C23 | H12 | 180.0° | 179.9° |
| C24 | C25 | C26 | H13 | 179.4° | 180.0° |
| C26 | C25 | C24 | C23 | 0.4° | 0.0° |
| C25 | C26 | C20 | H13 | 180.0° | 180.0° |
| C25 | C26 | C20 | C17 | 0.4° | 0.0° |
| C25 | C26 | C20 | C21 | 179.7° | 180.0° |
| C24 | C23 | C17 | H12 | 180.0° | 179.9° |
| C24 | C23 | C17 | C20 | 0.2° | 0.0° |
| C24 | C23 | C17 | C13 | 179.9° | 180.0° |
| C26 | C20 | C17 | C23 | 0.0° | 0.0° |
| C26 | C20 | C17 | C21 | 179.8° | 180.0° |
| C26 | C20 | C17 | C13 | 179.9° | 180.0° |
| C26 | C20 | C21 | C22 | 179.7° | 179.9° |
| C26 | C20 | C21 | H10 | 0.3° | 0.1° |
| C23 | C17 | C20 | C13 | 180.0° | 180.0° |
| C23 | C17 | C20 | C21 | 179.9° | 179.9° |
| C23 | C17 | C13 | C12 | 179.6° | 179.8° |
| C23 | C17 | C13 | C14 | 0.0° | 0.3° |
| C17 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C17 | C13 | C12 | 0.3° | 0.2° |
| C20 | C17 | C13 | C14 | 179.9° | 179.7° |
| C17 | C20 | C21 | H10 | 179.8° | 179.9° |
| C20 | C17 | C23 | H12 | 179.8° | 180.0° |
| C17 | C20 | C26 | H13 | 179.6° | 180.0° |
| C21 | C20 | C17 | C13 | 0.1° | 0.0° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C20 | C21 | C22 | C12 | 0.2° | 0.0° |
| C20 | C21 | C22 | H11 | 179.8° | 180.0° |
| C21 | C20 | C26 | H13 | 0.3° | 0.0° |
| C17 | C13 | C12 | C14 | 179.6° | 179.9° |
| C17 | C13 | C12 | C22 | 0.4° | 0.4° |
| C17 | C13 | C12 | O11 | 179.9° | 179.6° |
| C17 | C13 | C14 | C15 | 168.2° | 162.4° |
| C17 | C13 | C14 | H4 | 71.5° | 77.5° |
| C17 | C13 | C14 | H5 | 47.8° | 42.3° |
| C13 | C17 | C23 | H12 | 0.1° | 0.1° |
| C21 | C22 | C12 | C13 | 0.1° | 0.2° |
| C21 | C22 | C12 | H11 | 180.0° | 180.0° |
| C21 | C22 | C12 | O11 | 179.8° | 179.8° |
| C13 | C12 | C22 | O11 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 12.3° | 17.7° |
| C13 | C12 | O11 | C10 | 20.3° | 17.3° |
| C12 | C13 | C14 | H4 | 108.1° | 102.4° |
| C12 | C13 | C14 | H5 | 132.7° | 137.8° |
| C13 | C12 | C22 | H11 | 179.9° | 179.8° |
| C14 | C13 | C12 | C22 | 180.0° | 179.5° |
| C14 | C13 | C12 | O11 | 0.3° | 0.5° |
| C13 | C14 | C15 | H4 | 120.3° | 120.1° |
| C13 | C14 | C15 | H5 | 120.4° | 120.1° |
| C13 | C14 | C15 | C10 | 41.0° | 47.8° |
| C13 | C14 | C15 | N16 | 164.0° | 167.5° |
| C13 | C14 | H4 | H5 | 118.9° | 119.8° |
| C13 | C14 | C15 | H6 | 77.6° | 71.8° |
| C22 | C12 | O11 | C10 | 160.0° | 162.7° |
| C12 | C22 | C21 | H10 | 179.8° | 180.0° |
| C12 | O11 | C10 | C15 | 50.3° | 49.1° |
| C12 | O11 | C10 | C2 | 172.5° | 168.8° |
| C12 | O11 | C10 | H3 | 69.4° | 70.7° |
| O11 | C12 | C22 | H11 | 0.2° | 0.2° |
| C14 | C15 | C10 | O11 | 60.3° | 64.1° |
| C14 | C15 | C10 | N16 | 122.5° | 119.7° |
| C14 | C15 | C10 | H6 | 118.6° | 119.6° |
| C14 | C15 | N16 | H6 | 118.1° | 120.7° |
| C14 | C15 | C10 | C2 | 178.7° | 176.2° |
| C14 | C15 | C10 | H3 | 60.2° | 55.7° |
| C15 | C14 | H4 | H5 | 118.9° | 119.8° |
| C14 | C15 | N16 | H7 | 180.0° | 60.0° |
| C14 | C15 | N16 | H8 | 60.0° | 176.1° |
| O11 | C10 | C15 | C2 | 118.4° | 119.7° |
| O11 | C10 | C15 | H3 | 120.5° | 119.7° |
| O11 | C10 | C15 | N16 | 177.2° | 176.2° |
| O11 | C10 | C2 | H3 | 118.6° | 120.6° |
| O11 | C10 | C2 | C3 | 42.3° | 24.4° |
| O11 | C10 | C2 | C1 | 136.3° | 155.6° |
| O11 | C10 | C15 | H6 | 58.3° | 55.5° |
| C10 | C15 | N16 | H6 | 118.7° | 120.6° |
| C15 | C10 | C2 | H3 | 120.7° | 120.6° |
| C15 | C10 | C2 | C3 | 78.5° | 94.4° |
| C15 | C10 | C2 | C1 | 102.9° | 85.6° |
| C10 | C15 | C14 | H4 | 79.3° | 72.3° |
| C10 | C15 | C14 | H5 | 161.4° | 167.9° |
| C10 | C15 | N16 | H7 | 56.8° | 178.7° |
| C10 | C15 | N16 | H8 | 63.2° | 57.4° |
| N16 | C15 | C10 | C2 | 58.8° | 56.5° |
| N16 | C15 | C10 | H3 | 62.3° | 64.0° |
| N16 | C15 | C14 | H4 | 43.7° | 47.4° |
| N16 | C15 | C14 | H5 | 75.6° | 72.4° |
| C15 | N16 | H7 | H8 | 120.0° | 123.9° |
| C10 | C2 | C3 | C1 | 178.6° | 180.0° |
| C10 | C2 | C1 | F7 | 1.5° | 0.2° |
| C10 | C2 | C3 | C4 | 179.1° | 180.0° |
| C10 | C2 | C1 | C6 | 179.5° | 180.0° |
| C10 | C2 | C3 | H1 | 0.9° | 0.0° |
| C2 | C10 | C15 | H6 | 60.2° | 64.2° |
| C3 | C2 | C1 | F7 | 179.9° | 179.8° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.9° | 0.0° |
| C2 | C3 | C4 | F9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C10 | H3 | 160.9° | 145.0° |
| C2 | C1 | F7 | C6 | 179.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.1° |
| C1 | C2 | C3 | H1 | 179.5° | 180.0° |
| C2 | C1 | C6 | H2 | 179.2° | 180.0° |
| C1 | C2 | C10 | H3 | 17.7° | 35.0° |
| F7 | C1 | C6 | C5 | 179.8° | 179.7° |
| F7 | C1 | C6 | H2 | 0.2° | 0.2° |
| C3 | C4 | F9 | C5 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | F8 | 179.5° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | F8 | 179.0° | 180.0° |
| F9 | C4 | C5 | C6 | 179.9° | 179.9° |
| F9 | C4 | C5 | F8 | 0.6° | 0.0° |
| F9 | C4 | C3 | H1 | 0.0° | 0.1° |
| C4 | C5 | C6 | F8 | 179.3° | 179.9° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| F8 | C5 | C6 | H2 | 1.0° | 0.1° |
| H3 | C10 | C15 | H6 | 178.8° | 175.3° |
| H4 | C14 | C15 | H6 | 162.1° | 168.1° |
| H5 | C14 | C15 | H6 | 42.8° | 48.3° |
| H6 | C15 | N16 | H7 | 61.9° | 60.7° |
| H6 | C15 | N16 | H8 | 178.1° | 63.2° |
| H10 | C21 | C22 | H11 | 0.2° | 0.0° |
| H14 | C28 | H15 | H16 | 120.0° | 120.0° |
| H17 | C31 | H18 | H19 | 120.0° | 119.9° |
