0LS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C14 | sing | 1.74Å | 1.74Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C4 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | N9 | sing | 1.40Å | 1.37Å | |
| C4 | C3 | sing | 1.55Å | 1.54Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C3 | C8 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| N9 | C11 | sing | 1.40Å | 1.36Å | |
| C2 | N1 | sing | 1.48Å | 1.47Å | |
| C5 | N1 | sing | 1.49Å | 1.46Å | |
| C11 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C14 | C13 | 120.4° | 120.0° |
| CL2 | C14 | C15 | 118.0° | 119.9° |
| C14 | C13 | C12 | 118.9° | 120.1° |
| C13 | C14 | C15 | 121.5° | 120.1° |
| C14 | C13 | H14 | 120.6° | 119.9° |
| C13 | C12 | C10 | 120.8° | 119.9° |
| C13 | C12 | H13 | 119.6° | 120.0° |
| C12 | C13 | H14 | 120.5° | 120.0° |
| C14 | C15 | C16 | 119.1° | 120.1° |
| C14 | C15 | H15 | 120.5° | 119.9° |
| C26 | C25 | C24 | 120.7° | 120.1° |
| C25 | C26 | C7 | 119.1° | 120.0° |
| C26 | C25 | H25 | 119.6° | 120.0° |
| C25 | C26 | H26 | 120.5° | 120.0° |
| C25 | C24 | C23 | 120.5° | 120.0° |
| C25 | C24 | H24 | 119.7° | 120.1° |
| C24 | C25 | H25 | 119.7° | 120.0° |
| C26 | C7 | C6 | 119.9° | 120.0° |
| C26 | C7 | C22 | 119.9° | 120.0° |
| C7 | C26 | H26 | 120.5° | 120.0° |
| C12 | C10 | C16 | 118.6° | 119.9° |
| C12 | C10 | N9 | 119.3° | 120.0° |
| C10 | C12 | H13 | 119.6° | 120.0° |
| C24 | C23 | C22 | 118.9° | 120.0° |
| C24 | C23 | H23 | 120.6° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C6 | C7 | C22 | 120.2° | 120.0° |
| C7 | C6 | C4 | 111.4° | 109.5° |
| C7 | C6 | H9 | 109.0° | 109.4° |
| C7 | C6 | H10 | 109.0° | 109.5° |
| C7 | C22 | C23 | 120.9° | 120.0° |
| C7 | C22 | H22 | 119.5° | 120.0° |
| C6 | C4 | C3 | 114.6° | 110.7° |
| C6 | C4 | C5 | 116.1° | 110.8° |
| C6 | C4 | H6 | 107.6° | 110.8° |
| C4 | C6 | H9 | 109.0° | 109.4° |
| C4 | C6 | H10 | 109.0° | 109.5° |
| C15 | C16 | C10 | 121.0° | 120.0° |
| C16 | C15 | H15 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C23 | C22 | H22 | 119.6° | 120.0° |
| C22 | C23 | H23 | 120.6° | 120.0° |
| C16 | C10 | N9 | 121.5° | 120.1° |
| C10 | C16 | H16 | 119.5° | 120.0° |
| C10 | N9 | C8 | 122.1° | 120.0° |
| C10 | N9 | C11 | 120.2° | 120.0° |
| C3 | C4 | C5 | 102.5° | 102.9° |
| C4 | C3 | C8 | 111.2° | 110.3° |
| C4 | C3 | C2 | 105.3° | 105.1° |
| C4 | C3 | H5 | 108.6° | 110.4° |
| C3 | C4 | H6 | 107.8° | 110.7° |
| C4 | C5 | N1 | 104.5° | 103.2° |
| C5 | C4 | H6 | 107.7° | 110.8° |
| C4 | C5 | H7 | 110.7° | 110.6° |
| C4 | C5 | H8 | 110.7° | 110.7° |
| C8 | C3 | C2 | 114.8° | 110.3° |
| C3 | C8 | N9 | 114.4° | 109.5° |
| C8 | C3 | H5 | 108.4° | 110.3° |
| C3 | C8 | H11 | 108.2° | 109.5° |
| C3 | C8 | H12 | 108.2° | 109.4° |
| C3 | C2 | N1 | 106.4° | 107.0° |
| C3 | C2 | H3 | 110.2° | 109.9° |
| C3 | C2 | H4 | 110.2° | 110.1° |
| C2 | C3 | H5 | 108.4° | 110.3° |
| C8 | N9 | C11 | 117.4° | 120.0° |
| N9 | C8 | H11 | 108.2° | 109.5° |
| N9 | C8 | H12 | 108.2° | 109.4° |
| N9 | C11 | C17 | 121.4° | 120.1° |
| N9 | C11 | C21 | 120.2° | 120.0° |
| C2 | N1 | C5 | 106.1° | 105.8° |
| C2 | N1 | H1 | 110.3° | 111.0° |
| N1 | C2 | H3 | 110.2° | 109.9° |
| N1 | C2 | H4 | 110.3° | 109.9° |
| C5 | N1 | H1 | 110.3° | 111.0° |
| N1 | C5 | H7 | 110.7° | 110.7° |
| N1 | C5 | H8 | 110.7° | 110.7° |
| C17 | C11 | C21 | 118.2° | 119.9° |
| C11 | C17 | C18 | 121.2° | 119.9° |
| C11 | C17 | H17 | 119.4° | 120.0° |
| C11 | C21 | C20 | 121.1° | 119.9° |
| C11 | C21 | H21 | 119.5° | 120.1° |
| C17 | C18 | C19 | 119.4° | 120.1° |
| C18 | C17 | H17 | 119.4° | 120.1° |
| C17 | C18 | H18 | 120.3° | 120.0° |
| C21 | C20 | C19 | 120.1° | 120.1° |
| C21 | C20 | H20 | 120.0° | 119.9° |
| C20 | C21 | H21 | 119.5° | 120.1° |
| C18 | C19 | C20 | 120.0° | 120.2° |
| C19 | C18 | H18 | 120.3° | 120.0° |
| C18 | C19 | H19 | 120.0° | 119.9° |
| C20 | C19 | H19 | 120.0° | 119.9° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| H3 | C2 | H4 | 109.5° | 109.9° |
| H7 | C5 | H8 | 109.5° | 110.7° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C14 | C13 | C15 | 176.6° | 180.0° |
| CL2 | C14 | C13 | C12 | 177.7° | 180.0° |
| CL2 | C14 | C15 | C16 | 176.2° | 180.0° |
| CL2 | C14 | C13 | H14 | 2.3° | 0.0° |
| CL2 | C14 | C15 | H15 | 3.8° | 0.1° |
| C14 | C13 | C12 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C10 | 0.2° | 0.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C14 | C13 | C12 | H13 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.6° | 179.9° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C13 | C12 | C10 | H13 | 180.0° | 180.0° |
| C13 | C12 | C10 | C16 | 2.3° | 0.1° |
| C13 | C12 | C10 | N9 | 174.0° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C10 | 3.0° | 0.1° |
| C15 | C14 | C13 | H14 | 178.8° | 180.0° |
| C14 | C15 | C16 | H16 | 177.0° | 179.8° |
| C26 | C25 | C24 | H25 | 180.0° | 179.5° |
| C25 | C26 | C7 | H26 | 180.0° | 179.5° |
| C26 | C25 | C24 | C23 | 0.6° | 0.2° |
| C25 | C26 | C7 | C6 | 179.5° | 179.7° |
| C25 | C26 | C7 | C22 | 0.3° | 0.5° |
| C26 | C25 | C24 | H24 | 179.4° | 179.7° |
| C24 | C25 | C26 | C7 | 0.6° | 0.5° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.3° | 0.1° |
| C25 | C24 | C23 | H23 | 179.7° | 180.0° |
| C24 | C25 | C26 | H26 | 179.4° | 180.0° |
| C26 | C7 | C6 | C22 | 179.8° | 179.8° |
| C26 | C7 | C6 | C4 | 82.5° | 90.3° |
| C26 | C7 | C22 | C23 | 0.1° | 0.2° |
| C26 | C7 | C6 | H9 | 37.7° | 149.8° |
| C26 | C7 | C6 | H10 | 157.2° | 29.8° |
| C26 | C7 | C22 | H22 | 179.9° | 179.8° |
| C7 | C26 | C25 | H25 | 179.4° | 180.0° |
| C12 | C10 | C16 | C15 | 3.9° | 0.1° |
| C12 | C10 | C16 | N9 | 171.5° | 179.7° |
| C12 | C10 | N9 | C8 | 21.7° | 3.5° |
| C12 | C10 | N9 | C11 | 152.1° | 176.6° |
| C10 | C12 | C13 | H14 | 179.8° | 180.0° |
| C12 | C10 | C16 | H16 | 176.1° | 179.8° |
| C24 | C23 | C22 | C7 | 0.1° | 0.0° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | H22 | 179.9° | 179.9° |
| C23 | C24 | C25 | H25 | 179.4° | 179.7° |
| C7 | C6 | C4 | H9 | 120.3° | 119.9° |
| C7 | C6 | C4 | H10 | 120.3° | 120.0° |
| C6 | C7 | C22 | C23 | 179.7° | 180.0° |
| C7 | C6 | C4 | C3 | 175.3° | 175.0° |
| C7 | C6 | C4 | C5 | 55.9° | 71.5° |
| C7 | C6 | C4 | H6 | 64.9° | 51.8° |
| C7 | C6 | H9 | H10 | 119.1° | 120.0° |
| C6 | C7 | C22 | H22 | 0.3° | 0.0° |
| C6 | C7 | C26 | H26 | 0.5° | 0.2° |
| C22 | C7 | C6 | C4 | 97.3° | 90.0° |
| C7 | C22 | C23 | H22 | 180.0° | 180.0° |
| C22 | C7 | C6 | H9 | 142.5° | 30.0° |
| C22 | C7 | C6 | H10 | 23.0° | 150.0° |
| C7 | C22 | C23 | H23 | 180.0° | 179.9° |
| C22 | C7 | C26 | H26 | 179.7° | 180.0° |
| C6 | C4 | C3 | C5 | 126.7° | 118.4° |
| C6 | C4 | C3 | H6 | 119.8° | 123.2° |
| C6 | C4 | C5 | H6 | 120.7° | 123.3° |
| C6 | C4 | C3 | C8 | 128.8° | 100.8° |
| C6 | C4 | C3 | C2 | 106.3° | 140.4° |
| C6 | C4 | C5 | N1 | 89.3° | 155.8° |
| C6 | C4 | C3 | H5 | 9.6° | 21.4° |
| C6 | C4 | C5 | H7 | 29.9° | 85.8° |
| C6 | C4 | C5 | H8 | 151.5° | 37.3° |
| C4 | C6 | H9 | H10 | 119.1° | 120.0° |
| C15 | C16 | C10 | H16 | 180.0° | 179.9° |
| C15 | C16 | C10 | N9 | 175.4° | 179.8° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| C16 | C10 | N9 | C8 | 166.8° | 176.2° |
| C16 | C10 | N9 | C11 | 19.3° | 3.7° |
| C16 | C10 | C12 | H13 | 177.7° | 180.0° |
| C10 | C16 | C15 | H15 | 177.0° | 179.9° |
| C10 | N9 | C8 | C3 | 62.2° | 83.7° |
| C10 | N9 | C8 | C11 | 174.1° | 179.9° |
| C10 | N9 | C11 | C17 | 83.6° | 66.7° |
| C10 | N9 | C11 | C21 | 100.8° | 113.5° |
| C10 | N9 | C8 | H11 | 177.1° | 156.2° |
| C10 | N9 | C8 | H12 | 58.5° | 36.2° |
| N9 | C10 | C12 | H13 | 6.0° | 0.3° |
| N9 | C10 | C16 | H16 | 4.6° | 0.1° |
| C3 | C4 | C5 | H6 | 113.5° | 118.3° |
| C4 | C3 | C8 | C2 | 119.4° | 115.7° |
| C4 | C3 | C8 | H5 | 119.3° | 122.2° |
| C4 | C3 | C2 | H5 | 116.0° | 119.0° |
| C4 | C3 | C8 | N9 | 177.7° | 178.4° |
| C4 | C3 | C2 | N1 | 2.0° | 1.2° |
| C3 | C4 | C5 | N1 | 36.4° | 37.4° |
| C4 | C3 | C2 | H3 | 117.5° | 118.1° |
| C4 | C3 | C2 | H4 | 121.5° | 120.6° |
| C3 | C4 | C5 | H7 | 155.6° | 155.9° |
| C3 | C4 | C5 | H8 | 82.8° | 81.0° |
| C3 | C4 | C6 | H9 | 64.4° | 65.1° |
| C3 | C4 | C6 | H10 | 55.0° | 55.0° |
| C4 | C3 | C8 | H11 | 57.0° | 61.6° |
| C4 | C3 | C8 | H12 | 61.6° | 58.4° |
| C5 | C4 | C3 | C8 | 104.5° | 140.8° |
| C5 | C4 | C3 | C2 | 20.5° | 22.0° |
| C4 | C5 | N1 | C2 | 39.0° | 39.2° |
| C4 | C5 | N1 | H7 | 119.2° | 118.4° |
| C4 | C5 | N1 | H8 | 119.2° | 118.4° |
| C4 | C5 | N1 | H1 | 158.5° | 81.3° |
| C5 | C4 | C3 | H5 | 136.3° | 97.0° |
| C4 | C5 | H7 | H8 | 122.3° | 123.1° |
| C5 | C4 | C6 | H9 | 176.2° | 48.4° |
| C5 | C4 | C6 | H10 | 64.4° | 168.5° |
| C8 | C3 | C2 | H5 | 121.3° | 122.1° |
| C3 | C8 | N9 | H11 | 120.7° | 120.1° |
| C3 | C8 | N9 | H12 | 120.7° | 120.0° |
| C3 | C8 | N9 | C11 | 123.7° | 96.2° |
| C8 | C3 | C2 | N1 | 124.7° | 117.7° |
| C8 | C3 | C2 | H3 | 5.2° | 122.9° |
| C8 | C3 | C2 | H4 | 115.8° | 1.7° |
| C8 | C3 | C4 | H6 | 9.0° | 22.5° |
| C3 | C8 | H11 | H12 | 117.8° | 120.0° |
| C2 | C3 | C8 | N9 | 58.2° | 65.9° |
| C3 | C2 | N1 | H3 | 119.5° | 119.3° |
| C3 | C2 | N1 | H4 | 119.5° | 119.5° |
| C3 | C2 | N1 | C5 | 25.4° | 25.3° |
| C3 | C2 | N1 | H1 | 144.9° | 95.2° |
| C3 | C2 | H3 | H4 | 121.4° | 121.3° |
| C2 | C3 | C4 | H6 | 134.0° | 96.4° |
| C2 | C3 | C8 | H11 | 62.5° | 54.1° |
| C2 | C3 | C8 | H12 | 179.0° | 174.1° |
| C8 | N9 | C11 | C17 | 90.6° | 113.2° |
| C8 | N9 | C11 | C21 | 85.1° | 66.6° |
| N9 | C8 | C3 | H5 | 63.1° | 56.1° |
| N9 | C8 | H11 | H12 | 117.8° | 119.9° |
| N9 | C11 | C17 | C21 | 175.7° | 179.8° |
| N9 | C11 | C17 | C18 | 177.7° | 180.0° |
| N9 | C11 | C21 | C20 | 176.2° | 179.6° |
| C11 | N9 | C8 | H11 | 3.0° | 23.9° |
| C11 | N9 | C8 | H12 | 115.5° | 143.8° |
| N9 | C11 | C17 | H17 | 2.4° | 0.1° |
| N9 | C11 | C21 | H21 | 3.8° | 0.0° |
| C2 | N1 | C5 | H1 | 119.5° | 120.5° |
| N1 | C2 | H3 | H4 | 121.5° | 121.1° |
| N1 | C2 | C3 | H5 | 114.0° | 120.2° |
| C2 | N1 | C5 | H7 | 158.2° | 157.6° |
| C2 | N1 | C5 | H8 | 80.2° | 79.2° |
| C5 | N1 | C2 | H3 | 94.1° | 94.0° |
| C5 | N1 | C2 | H4 | 144.9° | 144.9° |
| N1 | C5 | C4 | H6 | 150.0° | 80.9° |
| N1 | C5 | H7 | H8 | 122.3° | 123.1° |
| C11 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C11 | C21 | C20 | 0.5° | 0.6° |
| C11 | C17 | C18 | C19 | 1.8° | 0.1° |
| C11 | C17 | C18 | H18 | 178.2° | 180.0° |
| C17 | C11 | C21 | H21 | 179.6° | 179.7° |
| C21 | C11 | C17 | C18 | 2.0° | 0.2° |
| C11 | C21 | C20 | H21 | 180.0° | 179.7° |
| C11 | C21 | C20 | C19 | 1.2° | 0.6° |
| C21 | C11 | C17 | H17 | 178.1° | 179.7° |
| C11 | C21 | C20 | H20 | 178.8° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 1.4° | 0.4° |
| C21 | C20 | C19 | H20 | 180.0° | 179.7° |
| C21 | C20 | C19 | H19 | 178.6° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C19 | C18 | C17 | H17 | 178.3° | 180.0° |
| C18 | C19 | C20 | H20 | 178.6° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 178.7° | 179.7° |
| H1 | N1 | C2 | H3 | 25.4° | 145.5° |
| H1 | N1 | C2 | H4 | 95.6° | 24.3° |
| H1 | N1 | C5 | H7 | 82.3° | 37.1° |
| H1 | N1 | C5 | H8 | 39.3° | 160.2° |
| H3 | C2 | C3 | H5 | 126.5° | 0.9° |
| H4 | C2 | C3 | H5 | 5.5° | 120.3° |
| H5 | C3 | C4 | H6 | 110.1° | 144.6° |
| H5 | C3 | C8 | H11 | 176.3° | 176.2° |
| H5 | C3 | C8 | H12 | 57.7° | 63.8° |
| H6 | C4 | C5 | H7 | 90.8° | 37.5° |
| H6 | C4 | C5 | H8 | 30.8° | 160.6° |
| H6 | C4 | C6 | H9 | 55.4° | 171.8° |
| H6 | C4 | C6 | H10 | 174.9° | 68.2° |
| H13 | C12 | C13 | H14 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 3.0° | 0.2° |
| H17 | C17 | C18 | H18 | 1.7° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 1.4° | 0.1° |
| H20 | C20 | C21 | H21 | 1.3° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| H23 | C23 | C24 | H24 | 0.3° | 0.1° |
| H24 | C24 | C25 | H25 | 0.6° | 0.3° |
| H25 | C25 | C26 | H26 | 0.6° | 0.6° |
