HLS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | O3 | sing | 1.36Å | 1.37Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| O3 | C19 | sing | 1.43Å | 1.42Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N2 | sing | 1.46Å | 1.46Å | |
| N4 | C13 | sing | 1.37Å | 1.32Å | |
| N4 | C15 | sing | 1.47Å | 1.46Å | |
| N2 | C13 | sing | 1.37Å | 1.32Å | |
| C13 | N3 | doub | 1.29Å | 1.32Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| N3 | C14 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.6° | 117.0° |
| O1 | C1 | H10 | 109.5° | 109.4° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| O1 | C2 | C3 | 121.4° | 120.0° |
| O1 | C2 | C20 | 117.7° | 120.0° |
| C3 | C2 | C20 | 120.9° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H21 | 120.0° | 119.9° |
| C2 | C20 | C18 | 119.1° | 119.9° |
| C2 | C20 | H9 | 120.5° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C3 | C4 | C17 | 119.5° | 120.1° |
| C4 | C3 | H21 | 120.0° | 120.0° |
| C20 | C18 | C17 | 120.7° | 120.0° |
| C20 | C18 | O3 | 115.1° | 120.0° |
| C18 | C20 | H9 | 120.5° | 120.1° |
| C5 | C4 | C17 | 121.2° | 119.9° |
| C4 | C5 | N1 | 114.3° | 109.5° |
| C4 | C5 | H3 | 108.2° | 109.5° |
| C4 | C5 | H4 | 108.2° | 109.5° |
| C4 | C17 | C18 | 119.9° | 120.0° |
| C4 | C17 | H8 | 120.1° | 120.0° |
| C5 | N1 | C6 | 121.8° | 120.0° |
| C5 | N1 | H1 | 119.1° | 120.0° |
| N1 | C5 | H3 | 108.2° | 109.4° |
| N1 | C5 | H4 | 108.3° | 109.5° |
| C17 | C18 | O3 | 124.2° | 120.0° |
| C18 | C17 | H8 | 120.1° | 120.0° |
| C18 | O3 | C19 | 118.6° | 117.0° |
| N1 | C6 | O2 | 122.2° | 120.0° |
| N1 | C6 | C7 | 117.6° | 120.0° |
| C6 | N1 | H1 | 119.1° | 120.0° |
| O3 | C19 | H18 | 109.5° | 109.5° |
| O3 | C19 | H19 | 109.5° | 109.5° |
| O3 | C19 | H20 | 109.5° | 109.4° |
| O2 | C6 | C7 | 120.2° | 120.0° |
| C6 | C7 | C8 | 122.0° | 120.1° |
| C6 | C7 | C16 | 118.5° | 120.2° |
| C7 | C8 | C9 | 120.2° | 119.8° |
| C8 | C7 | C16 | 119.5° | 119.7° |
| C7 | C8 | H5 | 119.9° | 120.0° |
| C8 | C9 | C10 | 118.7° | 120.2° |
| C9 | C8 | H5 | 119.9° | 120.1° |
| C8 | C9 | H22 | 120.6° | 119.9° |
| C7 | C16 | C11 | 121.2° | 119.9° |
| C7 | C16 | H17 | 119.4° | 120.1° |
| C9 | C10 | C11 | 123.1° | 120.2° |
| C9 | C10 | F1 | 118.9° | 119.9° |
| C10 | C9 | H22 | 120.6° | 119.9° |
| C16 | C11 | C10 | 117.3° | 120.1° |
| C16 | C11 | C12 | 121.0° | 120.0° |
| C11 | C16 | H17 | 119.4° | 120.0° |
| C11 | C10 | F1 | 118.0° | 119.9° |
| C10 | C11 | C12 | 121.7° | 120.0° |
| C11 | C12 | N2 | 112.4° | 109.5° |
| C11 | C12 | H13 | 108.7° | 109.5° |
| C11 | C12 | H14 | 108.8° | 109.5° |
| C12 | N2 | C13 | 124.9° | 120.1° |
| N2 | C12 | H13 | 108.7° | 109.4° |
| N2 | C12 | H14 | 108.7° | 109.5° |
| C12 | N2 | H2 | 117.5° | 120.0° |
| C13 | N4 | C15 | 111.7° | 108.4° |
| N4 | C13 | N2 | 125.8° | 122.9° |
| N4 | C13 | N3 | 111.8° | 114.3° |
| C13 | N4 | H23 | 124.2° | 125.8° |
| N4 | C15 | C14 | 101.1° | 103.2° |
| N4 | C15 | H6 | 111.5° | 110.7° |
| N4 | C15 | H7 | 111.5° | 110.8° |
| C15 | N4 | H23 | 124.1° | 125.8° |
| N2 | C13 | N3 | 122.4° | 122.8° |
| C13 | N2 | H2 | 117.6° | 120.0° |
| C13 | N3 | C14 | 109.6° | 110.0° |
| C15 | C14 | N3 | 104.4° | 104.0° |
| C14 | C15 | H6 | 111.5° | 110.6° |
| C14 | C15 | H7 | 111.6° | 110.7° |
| C15 | C14 | H15 | 110.7° | 110.5° |
| C15 | C14 | H16 | 110.7° | 110.5° |
| N3 | C14 | H15 | 110.7° | 110.5° |
| N3 | C14 | H16 | 110.7° | 110.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.4° | 110.6° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 110.6° |
| H18 | C19 | H19 | 109.4° | 109.5° |
| H18 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 11.0° | 180.0° |
| C1 | O1 | C2 | C20 | 168.3° | 0.0° |
| O1 | C1 | H10 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H12 | 120.0° | 119.9° |
| O1 | C1 | H11 | H12 | 120.0° | 120.0° |
| O1 | C2 | C3 | C20 | 179.3° | 180.0° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| O1 | C2 | C20 | C18 | 179.3° | 179.7° |
| O1 | C2 | C20 | H9 | 0.8° | 0.0° |
| C2 | O1 | C1 | H10 | 180.0° | 60.0° |
| C2 | O1 | C1 | H11 | 60.0° | 180.0° |
| C2 | O1 | C1 | H12 | 60.0° | 60.0° |
| O1 | C2 | C3 | H21 | 0.1° | 0.0° |
| C2 | C3 | C4 | H21 | 180.0° | 180.0° |
| C3 | C2 | C20 | C18 | 0.0° | 0.3° |
| C2 | C3 | C4 | C5 | 179.4° | 179.9° |
| C2 | C3 | C4 | C17 | 1.4° | 0.3° |
| C3 | C2 | C20 | H9 | 180.0° | 180.0° |
| C20 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C20 | C18 | H9 | 180.0° | 179.8° |
| C2 | C20 | C18 | C17 | 0.2° | 0.2° |
| C2 | C20 | C18 | O3 | 179.7° | 179.8° |
| C20 | C2 | C3 | H21 | 179.4° | 180.0° |
| C3 | C4 | C5 | C17 | 178.0° | 179.6° |
| C3 | C4 | C5 | N1 | 147.5° | 90.3° |
| C3 | C4 | C17 | C18 | 1.6° | 0.3° |
| C3 | C4 | C5 | H3 | 26.8° | 149.7° |
| C3 | C4 | C5 | H4 | 91.8° | 29.7° |
| C3 | C4 | C17 | H8 | 178.4° | 179.8° |
| C20 | C18 | C17 | C4 | 1.0° | 0.1° |
| C20 | C18 | C17 | O3 | 179.5° | 180.0° |
| C20 | C18 | O3 | C19 | 169.4° | 0.0° |
| C20 | C18 | C17 | H8 | 179.0° | 180.0° |
| C4 | C5 | N1 | H3 | 120.7° | 120.0° |
| C4 | C5 | N1 | H4 | 120.7° | 120.0° |
| C5 | C4 | C17 | C18 | 179.6° | 180.0° |
| C4 | C5 | N1 | C6 | 111.7° | 180.0° |
| C4 | C5 | N1 | H1 | 68.3° | 0.2° |
| C4 | C5 | H3 | H4 | 117.8° | 120.0° |
| C5 | C4 | C17 | H8 | 0.5° | 0.1° |
| C5 | C4 | C3 | H21 | 0.6° | 0.0° |
| C17 | C4 | C5 | N1 | 34.6° | 90.0° |
| C4 | C17 | C18 | H8 | 180.0° | 179.9° |
| C4 | C17 | C18 | O3 | 179.6° | 179.9° |
| C17 | C4 | C5 | H3 | 155.3° | 29.9° |
| C17 | C4 | C5 | H4 | 86.2° | 150.0° |
| C17 | C4 | C3 | H21 | 178.6° | 179.7° |
| C5 | N1 | C6 | H1 | 180.0° | 179.8° |
| C5 | N1 | C6 | O2 | 2.7° | 0.2° |
| C5 | N1 | C6 | C7 | 179.9° | 179.7° |
| N1 | C5 | H3 | H4 | 117.8° | 120.0° |
| C17 | C18 | O3 | C19 | 10.1° | 180.0° |
| C17 | C18 | C20 | H9 | 179.9° | 180.0° |
| O3 | C18 | C17 | H8 | 0.4° | 0.0° |
| O3 | C18 | C20 | H9 | 0.4° | 0.0° |
| C18 | O3 | C19 | H18 | 180.0° | 180.0° |
| C18 | O3 | C19 | H19 | 60.0° | 60.0° |
| C18 | O3 | C19 | H20 | 60.0° | 60.0° |
| N1 | C6 | O2 | C7 | 177.2° | 180.0° |
| N1 | C6 | C7 | C8 | 13.8° | 0.3° |
| N1 | C6 | C7 | C16 | 165.1° | 180.0° |
| C6 | N1 | C5 | H3 | 127.6° | 60.1° |
| C6 | N1 | C5 | H4 | 9.0° | 60.0° |
| O3 | C19 | H18 | H19 | 120.0° | 120.1° |
| O3 | C19 | H18 | H20 | 120.0° | 120.0° |
| O3 | C19 | H19 | H20 | 120.0° | 120.0° |
| O2 | C6 | C7 | C8 | 168.8° | 179.7° |
| O2 | C6 | C7 | C16 | 12.2° | 0.0° |
| O2 | C6 | N1 | H1 | 177.3° | 180.0° |
| C6 | C7 | C8 | C16 | 178.9° | 179.7° |
| C6 | C7 | C8 | C9 | 179.0° | 180.0° |
| C6 | C7 | C16 | C11 | 178.2° | 180.0° |
| C7 | C6 | N1 | H1 | 0.1° | 0.0° |
| C6 | C7 | C8 | H5 | 1.0° | 0.0° |
| C6 | C7 | C16 | H17 | 1.9° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C7 | C16 | C11 | 0.8° | 0.3° |
| C8 | C7 | C16 | H17 | 179.2° | 179.7° |
| C7 | C8 | C9 | H22 | 179.4° | 180.0° |
| C9 | C8 | C7 | C16 | 0.0° | 0.3° |
| C8 | C9 | C10 | H22 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.4° |
| C8 | C9 | C10 | F1 | 179.1° | 179.9° |
| C7 | C16 | C11 | H17 | 180.0° | 180.0° |
| C7 | C16 | C11 | C10 | 1.0° | 0.0° |
| C7 | C16 | C11 | C12 | 178.7° | 179.9° |
| C16 | C7 | C8 | H5 | 180.0° | 179.8° |
| C9 | C10 | C11 | C16 | 0.3° | 0.3° |
| C9 | C10 | C11 | F1 | 179.6° | 179.6° |
| C9 | C10 | C11 | C12 | 179.4° | 179.6° |
| C10 | C9 | C8 | H5 | 179.3° | 179.9° |
| C16 | C11 | C10 | C12 | 179.7° | 180.0° |
| C16 | C11 | C10 | F1 | 179.9° | 179.9° |
| C16 | C11 | C12 | N2 | 105.6° | 105.0° |
| C16 | C11 | C12 | H13 | 134.0° | 135.0° |
| C16 | C11 | C12 | H14 | 14.8° | 15.0° |
| C10 | C11 | C12 | N2 | 74.1° | 75.0° |
| C10 | C11 | C12 | H13 | 46.3° | 45.0° |
| C10 | C11 | C12 | H14 | 165.5° | 165.0° |
| C10 | C11 | C16 | H17 | 179.0° | 180.0° |
| C11 | C10 | C9 | H22 | 179.6° | 179.7° |
| F1 | C10 | C11 | C12 | 0.2° | 0.1° |
| F1 | C10 | C9 | H22 | 0.9° | 0.1° |
| C11 | C12 | N2 | H13 | 120.4° | 120.0° |
| C11 | C12 | N2 | H14 | 120.5° | 120.1° |
| C11 | C12 | N2 | C13 | 101.2° | 180.0° |
| C11 | C12 | H13 | H14 | 118.7° | 120.0° |
| C12 | C11 | C16 | H17 | 1.3° | 0.0° |
| C11 | C12 | N2 | H2 | 78.8° | 0.0° |
| C12 | N2 | C13 | N4 | 2.8° | 180.0° |
| C12 | N2 | C13 | H2 | 180.0° | 180.0° |
| C12 | N2 | C13 | N3 | 177.0° | 0.0° |
| N2 | C12 | H13 | H14 | 118.6° | 120.0° |
| C13 | N4 | C15 | H23 | 180.0° | 180.0° |
| N4 | C13 | N2 | N3 | 179.8° | 180.0° |
| C13 | N4 | C15 | C14 | 12.3° | 0.0° |
| N4 | C13 | N3 | C14 | 1.3° | 0.0° |
| C13 | N4 | C15 | H6 | 106.3° | 118.4° |
| C13 | N4 | C15 | H7 | 131.0° | 118.5° |
| N4 | C13 | N2 | H2 | 177.2° | 0.1° |
| C15 | N4 | C13 | N2 | 171.0° | 180.0° |
| C15 | N4 | C13 | N3 | 9.2° | 0.0° |
| N4 | C15 | C14 | H6 | 118.7° | 118.4° |
| N4 | C15 | C14 | H7 | 118.6° | 118.6° |
| N4 | C15 | C14 | N3 | 10.7° | 0.0° |
| N4 | C15 | H6 | H7 | 123.9° | 123.2° |
| N4 | C15 | C14 | H15 | 129.9° | 118.6° |
| N4 | C15 | C14 | H16 | 108.5° | 118.7° |
| N2 | C13 | N3 | C14 | 178.8° | 180.0° |
| C13 | N2 | C12 | H13 | 138.4° | 60.0° |
| C13 | N2 | C12 | H14 | 19.3° | 60.0° |
| N2 | C13 | N4 | H23 | 9.1° | 0.0° |
| C13 | N3 | C14 | C15 | 6.4° | 0.0° |
| C13 | N3 | C14 | H15 | 125.6° | 118.6° |
| C13 | N3 | C14 | H16 | 112.8° | 118.7° |
| N3 | C13 | N4 | H23 | 170.8° | 180.0° |
| N3 | C13 | N2 | H2 | 3.0° | 180.0° |
| C15 | C14 | N3 | H15 | 119.2° | 118.6° |
| C15 | C14 | N3 | H16 | 119.2° | 118.6° |
| C14 | C15 | H6 | H7 | 123.9° | 123.0° |
| C15 | C14 | H15 | H16 | 122.4° | 122.7° |
| C14 | C15 | N4 | H23 | 167.7° | 180.0° |
| N3 | C14 | C15 | H6 | 108.0° | 118.4° |
| N3 | C14 | C15 | H7 | 129.3° | 118.6° |
| N3 | C14 | H15 | H16 | 122.3° | 122.7° |
| H1 | N1 | C5 | H3 | 52.4° | 119.7° |
| H1 | N1 | C5 | H4 | 170.9° | 120.2° |
| H5 | C8 | C9 | H22 | 0.6° | 0.1° |
| H6 | C15 | C14 | H15 | 11.2° | 0.2° |
| H6 | C15 | C14 | H16 | 132.8° | 122.9° |
| H6 | C15 | N4 | H23 | 73.7° | 61.6° |
| H7 | C15 | C14 | H15 | 111.5° | 122.8° |
| H7 | C15 | C14 | H16 | 10.1° | 0.1° |
| H7 | C15 | N4 | H23 | 49.0° | 61.5° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H13 | C12 | N2 | H2 | 41.6° | 120.0° |
| H14 | C12 | N2 | H2 | 160.7° | 120.1° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
