QSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL18 | C15 | sing | 1.74Å | 1.71Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | doub | 1.34Å | 1.33Å | |
| C10 | C6 | sing | 1.47Å | 1.50Å | |
| C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| O26 | C25 | doub | 1.21Å | 1.18Å | |
| O8 | C7 | sing | 1.36Å | 1.39Å | |
| O8 | C9 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| O27 | C23 | sing | 1.43Å | 1.39Å | |
| C25 | N19 | sing | 1.35Å | 1.43Å | |
| C25 | C23 | sing | 1.51Å | 1.56Å | |
| C4 | N19 | sing | 1.40Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| N19 | C20 | sing | 1.47Å | 1.49Å | |
| C23 | C21 | sing | 1.55Å | 1.53Å | |
| O28 | C21 | sing | 1.43Å | 1.38Å | |
| C21 | C20 | sing | 1.54Å | 1.55Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| O27 | H19 | sing | 0.97Å | 0.95Å | |
| O28 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL18 | C15 | C16 | 119.3° | 119.9° |
| CL18 | C15 | C14 | 119.0° | 119.9° |
| C16 | C15 | C14 | 121.7° | 120.3° |
| C15 | C16 | C17 | 118.0° | 120.2° |
| C15 | C16 | H12 | 121.0° | 119.9° |
| C15 | C14 | C13 | 119.2° | 120.2° |
| C15 | C14 | H8 | 120.4° | 119.9° |
| C16 | C17 | C12 | 122.7° | 119.8° |
| C17 | C16 | H12 | 121.0° | 119.9° |
| C16 | C17 | H13 | 118.7° | 120.1° |
| C14 | C13 | C12 | 121.6° | 119.9° |
| C14 | C13 | H7 | 119.2° | 120.1° |
| C13 | C14 | H8 | 120.4° | 119.9° |
| C17 | C12 | C13 | 116.9° | 119.7° |
| C17 | C12 | C11 | 115.3° | 120.1° |
| C12 | C17 | H13 | 118.7° | 120.0° |
| C13 | C12 | C11 | 127.8° | 120.2° |
| C12 | C13 | H7 | 119.2° | 120.0° |
| C12 | C11 | C10 | 124.7° | 120.1° |
| C12 | C11 | H6 | 117.7° | 120.0° |
| C11 | C10 | C6 | 131.7° | 120.0° |
| C11 | C10 | H5 | 114.2° | 119.9° |
| C10 | C11 | H6 | 117.7° | 119.9° |
| C10 | C6 | C5 | 116.7° | 120.2° |
| C10 | C6 | C7 | 125.7° | 120.2° |
| C6 | C10 | H5 | 114.1° | 120.0° |
| C5 | C6 | C7 | 117.6° | 119.7° |
| C6 | C5 | C4 | 124.4° | 119.8° |
| C6 | C5 | H1 | 117.8° | 120.1° |
| C6 | C7 | O8 | 121.3° | 120.1° |
| C6 | C7 | C2 | 119.9° | 119.9° |
| O26 | C25 | N19 | 127.8° | 124.9° |
| O26 | C25 | C23 | 121.9° | 124.9° |
| C7 | O8 | C9 | 119.0° | 117.0° |
| O8 | C7 | C2 | 118.8° | 120.1° |
| O8 | C9 | H2 | 109.5° | 109.5° |
| O8 | C9 | H3 | 109.5° | 109.4° |
| O8 | C9 | H4 | 109.5° | 109.5° |
| C5 | C4 | N19 | 124.8° | 120.0° |
| C5 | C4 | C3 | 114.8° | 120.1° |
| C4 | C5 | H1 | 117.8° | 120.0° |
| C7 | C2 | C3 | 119.9° | 120.2° |
| C7 | C2 | C1 | 120.6° | 119.9° |
| O27 | C23 | C25 | 108.3° | 110.6° |
| O27 | C23 | C21 | 110.1° | 110.5° |
| O27 | C23 | H17 | 113.6° | 110.4° |
| C23 | O27 | H19 | 109.5° | 114.1° |
| N19 | C25 | C23 | 110.3° | 110.2° |
| C25 | N19 | C4 | 127.2° | 124.4° |
| C25 | N19 | C20 | 106.7° | 111.2° |
| C25 | C23 | C21 | 101.8° | 104.2° |
| C25 | C23 | H17 | 111.0° | 110.5° |
| N19 | C4 | C3 | 120.4° | 119.9° |
| C4 | N19 | C20 | 126.1° | 124.4° |
| C4 | C3 | C2 | 123.5° | 120.3° |
| C4 | C3 | H18 | 118.3° | 119.8° |
| C3 | C2 | C1 | 119.5° | 119.9° |
| C2 | C3 | H18 | 118.2° | 119.9° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| N19 | C20 | C21 | 105.8° | 105.5° |
| N19 | C20 | H14 | 110.4° | 110.2° |
| N19 | C20 | H15 | 110.4° | 110.3° |
| C23 | C21 | O28 | 106.6° | 111.0° |
| C23 | C21 | C20 | 102.1° | 101.8° |
| C23 | C21 | H16 | 112.7° | 111.0° |
| C21 | C23 | H17 | 111.4° | 110.5° |
| O28 | C21 | C20 | 107.0° | 111.0° |
| O28 | C21 | H16 | 115.2° | 110.8° |
| C21 | O28 | H20 | 109.5° | 114.0° |
| C21 | C20 | H14 | 110.4° | 110.2° |
| C21 | C20 | H15 | 110.4° | 110.3° |
| C20 | C21 | H16 | 112.3° | 111.0° |
| H2 | C9 | H3 | 109.5° | 109.5° |
| H2 | C9 | H4 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H14 | C20 | H15 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL18 | C15 | C16 | C14 | 179.6° | 179.7° |
| CL18 | C15 | C16 | C17 | 180.0° | 180.0° |
| CL18 | C15 | C14 | C13 | 180.0° | 179.8° |
| CL18 | C15 | C14 | H8 | 0.0° | 0.2° |
| CL18 | C15 | C16 | H12 | 0.0° | 0.3° |
| C15 | C16 | C17 | H12 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C15 | C16 | C17 | C12 | 0.5° | 0.5° |
| C16 | C15 | C14 | H8 | 179.6° | 179.9° |
| C15 | C16 | C17 | H13 | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.1° |
| C15 | C14 | C13 | H7 | 179.6° | 179.9° |
| C14 | C15 | C16 | H12 | 179.6° | 180.0° |
| C16 | C17 | C12 | H13 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.5° | 0.5° |
| C16 | C17 | C12 | C11 | 179.6° | 179.7° |
| C14 | C13 | C12 | C17 | 0.5° | 0.3° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 179.4° | 180.0° |
| C17 | C12 | C13 | C11 | 178.9° | 179.7° |
| C17 | C12 | C11 | C10 | 32.0° | 0.3° |
| C17 | C12 | C11 | H6 | 148.1° | 179.7° |
| C17 | C12 | C13 | H7 | 179.5° | 179.8° |
| C12 | C17 | C16 | H12 | 179.5° | 179.8° |
| C13 | C12 | C11 | C10 | 147.0° | 180.0° |
| C13 | C12 | C11 | H6 | 33.0° | 0.0° |
| C12 | C13 | C14 | H8 | 179.6° | 179.9° |
| C13 | C12 | C17 | H13 | 179.5° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | C6 | 176.2° | 180.0° |
| C12 | C11 | C10 | H5 | 3.8° | 0.0° |
| C11 | C12 | C13 | H7 | 0.6° | 0.1° |
| C11 | C12 | C17 | H13 | 0.4° | 0.2° |
| C11 | C10 | C6 | H5 | 180.0° | 179.9° |
| C11 | C10 | C6 | C5 | 2.1° | 0.1° |
| C11 | C10 | C6 | C7 | 177.8° | 180.0° |
| C10 | C6 | C5 | C7 | 179.9° | 179.9° |
| C10 | C6 | C7 | O8 | 0.6° | 0.1° |
| C10 | C6 | C5 | C4 | 179.9° | 179.9° |
| C10 | C6 | C7 | C2 | 179.8° | 180.0° |
| C10 | C6 | C5 | H1 | 0.2° | 0.0° |
| C6 | C10 | C11 | H6 | 3.8° | 0.0° |
| C5 | C6 | C7 | O8 | 179.3° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | N19 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C10 | H5 | 177.9° | 180.0° |
| C6 | C7 | O8 | C2 | 179.2° | 179.9° |
| C6 | C7 | O8 | C9 | 76.5° | 89.9° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C7 | C2 | C3 | 0.4° | 0.2° |
| C6 | C7 | C2 | C1 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 179.7° | 179.9° |
| C7 | C6 | C10 | H5 | 2.2° | 0.1° |
| O26 | C25 | C23 | O27 | 41.3° | 77.5° |
| O26 | C25 | N19 | C23 | 179.0° | 179.9° |
| O26 | C25 | N19 | C4 | 0.4° | 0.3° |
| O26 | C25 | N19 | C20 | 179.4° | 179.7° |
| O26 | C25 | C23 | C21 | 157.3° | 163.7° |
| O26 | C25 | C23 | H17 | 84.1° | 45.0° |
| O8 | C7 | C2 | C3 | 179.6° | 179.7° |
| O8 | C7 | C2 | C1 | 0.7° | 0.1° |
| C7 | O8 | C9 | H2 | 180.0° | 60.0° |
| C7 | O8 | C9 | H3 | 60.0° | 60.0° |
| C7 | O8 | C9 | H4 | 60.0° | 180.0° |
| C9 | O8 | C7 | C2 | 104.2° | 90.0° |
| O8 | C9 | H2 | H3 | 120.0° | 119.9° |
| O8 | C9 | H2 | H4 | 120.0° | 120.0° |
| O8 | C9 | H3 | H4 | 120.0° | 120.0° |
| C5 | C4 | N19 | C25 | 22.3° | 174.5° |
| C5 | C4 | N19 | C3 | 179.9° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.6° |
| C5 | C4 | N19 | C20 | 158.0° | 5.5° |
| C5 | C4 | C3 | H18 | 179.8° | 179.7° |
| C7 | C2 | C3 | C4 | 0.5° | 0.5° |
| C7 | C2 | C3 | C1 | 179.6° | 179.7° |
| C7 | C2 | C1 | H9 | 90.2° | 90.0° |
| C7 | C2 | C1 | H10 | 149.8° | 149.9° |
| C7 | C2 | C1 | H11 | 29.8° | 30.0° |
| C7 | C2 | C3 | H18 | 179.5° | 179.7° |
| O27 | C23 | C25 | N19 | 137.8° | 102.6° |
| O27 | C23 | C25 | C21 | 116.0° | 118.8° |
| O27 | C23 | C25 | H17 | 125.3° | 122.6° |
| O27 | C23 | C21 | H17 | 127.0° | 122.5° |
| O27 | C23 | C21 | O28 | 36.2° | 24.1° |
| O27 | C23 | C21 | C20 | 148.3° | 94.0° |
| O27 | C23 | C21 | H16 | 91.1° | 147.8° |
| C25 | N19 | C4 | C20 | 179.7° | 180.0° |
| C25 | N19 | C4 | C3 | 157.8° | 5.8° |
| N19 | C25 | C23 | C21 | 21.7° | 16.2° |
| C25 | N19 | C20 | C21 | 22.5° | 17.0° |
| C25 | N19 | C20 | H14 | 96.9° | 101.9° |
| C25 | N19 | C20 | H15 | 141.9° | 136.1° |
| N19 | C25 | C23 | H17 | 96.9° | 134.9° |
| C23 | C25 | N19 | C4 | 179.3° | 179.6° |
| C23 | C25 | N19 | C20 | 0.4° | 0.4° |
| C25 | C23 | C21 | H17 | 118.3° | 118.7° |
| C25 | C23 | C21 | O28 | 78.5° | 143.0° |
| C25 | C23 | C21 | C20 | 33.5° | 24.8° |
| C25 | C23 | C21 | H16 | 154.2° | 93.4° |
| C25 | C23 | O27 | H19 | 16.0° | 65.1° |
| N19 | C4 | C3 | C2 | 179.8° | 179.8° |
| C4 | N19 | C20 | C21 | 157.3° | 163.0° |
| N19 | C4 | C5 | H1 | 0.2° | 0.1° |
| C4 | N19 | C20 | H14 | 83.3° | 78.0° |
| C4 | N19 | C20 | H15 | 37.9° | 43.9° |
| N19 | C4 | C3 | H18 | 0.2° | 0.0° |
| C4 | C3 | C2 | H18 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 179.9° | 179.7° |
| C3 | C4 | N19 | C20 | 21.9° | 174.2° |
| C3 | C4 | C5 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H9 | 90.2° | 89.7° |
| C3 | C2 | C1 | H10 | 29.8° | 30.3° |
| C3 | C2 | C1 | H11 | 149.8° | 150.2° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 119.9° |
| C1 | C2 | C3 | H18 | 0.2° | 0.0° |
| N19 | C20 | C21 | C23 | 35.6° | 25.4° |
| N19 | C20 | C21 | O28 | 76.1° | 143.6° |
| N19 | C20 | C21 | H14 | 119.4° | 119.0° |
| N19 | C20 | C21 | H15 | 119.4° | 119.1° |
| N19 | C20 | H14 | H15 | 121.7° | 122.0° |
| N19 | C20 | C21 | H16 | 156.6° | 92.7° |
| C23 | C21 | O28 | C20 | 108.6° | 112.4° |
| C23 | C21 | O28 | H16 | 125.8° | 123.8° |
| C23 | C21 | C20 | H16 | 120.9° | 118.1° |
| C23 | C21 | C20 | H14 | 83.8° | 93.6° |
| C23 | C21 | C20 | H15 | 155.1° | 144.5° |
| C21 | C23 | O27 | H19 | 126.5° | 180.0° |
| C23 | C21 | O28 | H20 | 180.0° | 67.6° |
| O28 | C21 | C20 | H16 | 127.3° | 123.7° |
| O28 | C21 | C20 | H14 | 164.5° | 24.6° |
| O28 | C21 | C20 | H15 | 43.3° | 97.3° |
| O28 | C21 | C23 | H17 | 163.2° | 98.4° |
| C21 | C20 | H14 | H15 | 121.7° | 121.9° |
| C20 | C21 | C23 | H17 | 84.8° | 143.5° |
| C20 | C21 | O28 | H20 | 71.4° | 180.0° |
| H2 | C9 | H3 | H4 | 120.0° | 120.0° |
| H5 | C10 | C11 | H6 | 176.2° | 179.9° |
| H7 | C13 | C14 | H8 | 0.4° | 0.1° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | C16 | C17 | H13 | 0.5° | 0.3° |
| H14 | C20 | C21 | H16 | 37.1° | 148.3° |
| H15 | C20 | C21 | H16 | 84.0° | 26.4° |
| H16 | C21 | C23 | H17 | 35.9° | 25.3° |
| H16 | C21 | O28 | H20 | 54.2° | 56.2° |
| H17 | C23 | O27 | H19 | 107.8° | 57.5° |
