73B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C8 | sing | 1.74Å | 1.75Å | |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.39Å | |
| N1 | C4 | sing | 1.46Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | C11 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | N2 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C16 | sing | 1.40Å | 1.42Å | |
| N2 | C17 | sing | 1.35Å | 1.34Å | |
| O1 | C17 | doub | 1.21Å | 1.18Å | |
| C16 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C19 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| O2 | C25 | doub | 1.21Å | 1.19Å | |
| C22 | C25 | sing | 1.48Å | 1.49Å | |
| C22 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | O3 | sing | 1.35Å | 1.28Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C8 | C7 | 118.9° | 119.9° |
| CL1 | C8 | C9 | 119.8° | 120.0° |
| C8 | C7 | C6 | 119.1° | 120.0° |
| C7 | C8 | C9 | 121.3° | 120.2° |
| C8 | C7 | H10 | 120.5° | 120.0° |
| C7 | C6 | C5 | 120.7° | 119.9° |
| C7 | C6 | H9 | 119.6° | 120.0° |
| C6 | C7 | H10 | 120.5° | 120.0° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C8 | C9 | H11 | 120.1° | 120.0° |
| C6 | C5 | C10 | 118.7° | 119.9° |
| C6 | C5 | N1 | 120.1° | 120.0° |
| C5 | C6 | H9 | 119.7° | 120.1° |
| C9 | C10 | C5 | 120.5° | 119.9° |
| C10 | C9 | H11 | 120.2° | 119.9° |
| C9 | C10 | H12 | 119.8° | 120.0° |
| C10 | C5 | N1 | 121.0° | 120.1° |
| C5 | C10 | H12 | 119.8° | 120.0° |
| C5 | N1 | C4 | 124.0° | 120.0° |
| C5 | N1 | H8 | 105.7° | 120.0° |
| N1 | C4 | C3 | 113.9° | 109.3° |
| N1 | C4 | C11 | 113.0° | 109.3° |
| N1 | C4 | H7 | 106.9° | 109.2° |
| C4 | N1 | H8 | 105.8° | 120.0° |
| C3 | C4 | C11 | 110.0° | 110.5° |
| C4 | C3 | C2 | 111.0° | 108.9° |
| C4 | C3 | H5 | 109.1° | 109.6° |
| C4 | C3 | H6 | 109.1° | 109.7° |
| C3 | C4 | H7 | 106.2° | 109.2° |
| C4 | C11 | C12 | 124.5° | 118.8° |
| C4 | C11 | C16 | 116.0° | 121.5° |
| C11 | C4 | H7 | 106.3° | 109.3° |
| C3 | C2 | C1 | 112.8° | 109.8° |
| C3 | C2 | N2 | 115.0° | 107.8° |
| C3 | C2 | H4 | 105.3° | 109.8° |
| C2 | C3 | H5 | 109.1° | 109.6° |
| C2 | C3 | H6 | 109.1° | 109.6° |
| C1 | C2 | N2 | 111.7° | 109.8° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 105.3° | 109.8° |
| C2 | N2 | C16 | 115.0° | 119.0° |
| C2 | N2 | C17 | 119.9° | 120.5° |
| N2 | C2 | H4 | 105.8° | 109.8° |
| C12 | C11 | C16 | 119.1° | 119.7° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C11 | C12 | H13 | 119.7° | 119.9° |
| C11 | C16 | N2 | 117.6° | 120.8° |
| C11 | C16 | C15 | 120.4° | 120.2° |
| C12 | C13 | C19 | 122.0° | 120.0° |
| C12 | C13 | C14 | 118.4° | 119.9° |
| C13 | C12 | H13 | 119.8° | 119.9° |
| C16 | N2 | C17 | 125.2° | 120.5° |
| N2 | C16 | C15 | 122.0° | 119.0° |
| N2 | C17 | O1 | 120.7° | 120.0° |
| N2 | C17 | C18 | 117.6° | 120.0° |
| O1 | C17 | C18 | 121.7° | 120.0° |
| C16 | C15 | C14 | 119.5° | 120.2° |
| C16 | C15 | H15 | 120.2° | 119.9° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.4° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C23 | C24 | C19 | 121.1° | 120.0° |
| C24 | C23 | C22 | 120.6° | 120.0° |
| C24 | C23 | H21 | 119.7° | 120.0° |
| C23 | C24 | H22 | 119.4° | 120.0° |
| C24 | C19 | C13 | 122.1° | 120.0° |
| C24 | C19 | C20 | 117.7° | 120.1° |
| C19 | C24 | H22 | 119.5° | 120.0° |
| C19 | C13 | C14 | 119.5° | 120.1° |
| C13 | C19 | C20 | 120.1° | 119.9° |
| C13 | C14 | C15 | 121.8° | 119.8° |
| C13 | C14 | H14 | 119.1° | 120.1° |
| C23 | C22 | C25 | 121.0° | 120.0° |
| C23 | C22 | C21 | 118.1° | 119.9° |
| C22 | C23 | H21 | 119.7° | 120.1° |
| C19 | C20 | C21 | 121.6° | 120.0° |
| C19 | C20 | H19 | 119.2° | 120.0° |
| C15 | C14 | H14 | 119.1° | 120.1° |
| C14 | C15 | H15 | 120.3° | 119.9° |
| O2 | C25 | C22 | 119.0° | 120.0° |
| O2 | C25 | O3 | 123.0° | 120.0° |
| C25 | C22 | C21 | 120.9° | 120.1° |
| C22 | C25 | O3 | 118.0° | 120.0° |
| C22 | C21 | C20 | 120.8° | 120.0° |
| C22 | C21 | H20 | 119.6° | 120.0° |
| C21 | C20 | H19 | 119.2° | 120.0° |
| C20 | C21 | H20 | 119.6° | 120.0° |
| C25 | O3 | H23 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.6° |
| H16 | C18 | H17 | 109.5° | 109.4° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C8 | C7 | C9 | 179.6° | 180.0° |
| CL1 | C8 | C7 | C6 | 178.3° | 180.0° |
| CL1 | C8 | C9 | C10 | 178.7° | 180.0° |
| CL1 | C8 | C7 | H10 | 1.7° | 0.0° |
| CL1 | C8 | C9 | H11 | 1.3° | 0.0° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 2.2° | 0.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C7 | C6 | H9 | 177.8° | 180.0° |
| C7 | C8 | C9 | H11 | 179.1° | 179.9° |
| C6 | C7 | C8 | C9 | 1.3° | 0.1° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 2.7° | 0.0° |
| C7 | C6 | C5 | N1 | 178.2° | 179.8° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 1.4° | 0.0° |
| C9 | C8 | C7 | H10 | 178.7° | 180.0° |
| C8 | C9 | C10 | H12 | 178.6° | 179.7° |
| C6 | C5 | C10 | C9 | 2.3° | 0.1° |
| C6 | C5 | C10 | N1 | 175.5° | 179.8° |
| C6 | C5 | N1 | C4 | 156.0° | 0.2° |
| C6 | C5 | N1 | H8 | 82.0° | 179.7° |
| C5 | C6 | C7 | H10 | 177.8° | 180.0° |
| C6 | C5 | C10 | H12 | 177.7° | 179.7° |
| C9 | C10 | C5 | H12 | 180.0° | 179.7° |
| C9 | C10 | C5 | N1 | 177.8° | 179.8° |
| C10 | C5 | N1 | C4 | 28.6° | 180.0° |
| C10 | C5 | N1 | H8 | 93.4° | 0.1° |
| C10 | C5 | C6 | H9 | 177.3° | 180.0° |
| C5 | C10 | C9 | H11 | 178.6° | 180.0° |
| C5 | N1 | C4 | H8 | 122.0° | 180.0° |
| C5 | N1 | C4 | C3 | 149.6° | 154.9° |
| C5 | N1 | C4 | C11 | 84.0° | 84.0° |
| C5 | N1 | C4 | H7 | 32.6° | 35.5° |
| N1 | C5 | C6 | H9 | 1.8° | 0.2° |
| N1 | C5 | C10 | H12 | 2.2° | 0.1° |
| N1 | C4 | C3 | C11 | 127.9° | 120.4° |
| N1 | C4 | C3 | H7 | 117.4° | 119.4° |
| N1 | C4 | C11 | H7 | 117.0° | 119.4° |
| N1 | C4 | C3 | C2 | 179.9° | 171.7° |
| N1 | C4 | C11 | C12 | 3.6° | 39.0° |
| N1 | C4 | C11 | C16 | 176.5° | 141.0° |
| N1 | C4 | C3 | H5 | 59.9° | 68.4° |
| N1 | C4 | C3 | H6 | 59.6° | 51.9° |
| C3 | C4 | C11 | H7 | 114.6° | 120.2° |
| C4 | C3 | C2 | H5 | 120.2° | 119.8° |
| C4 | C3 | C2 | H6 | 120.3° | 119.9° |
| C4 | C3 | C2 | C1 | 141.5° | 177.2° |
| C4 | C3 | C2 | N2 | 11.9° | 63.2° |
| C3 | C4 | C11 | C12 | 124.9° | 159.3° |
| C3 | C4 | C11 | C16 | 48.1° | 20.6° |
| C4 | C3 | C2 | H4 | 104.2° | 56.4° |
| C4 | C3 | H5 | H6 | 119.3° | 120.4° |
| C3 | C4 | N1 | H8 | 88.4° | 25.0° |
| C11 | C4 | C3 | C2 | 52.2° | 51.4° |
| C4 | C11 | C12 | C16 | 172.8° | 180.0° |
| C4 | C11 | C12 | C13 | 179.9° | 179.9° |
| C4 | C11 | C16 | N2 | 0.7° | 0.4° |
| C4 | C11 | C16 | C15 | 177.7° | 179.7° |
| C11 | C4 | C3 | H5 | 68.0° | 171.2° |
| C11 | C4 | C3 | H6 | 172.5° | 68.5° |
| C11 | C4 | N1 | H8 | 38.0° | 96.1° |
| C4 | C11 | C12 | H13 | 0.1° | 0.1° |
| C3 | C2 | C1 | N2 | 131.3° | 118.3° |
| C3 | C2 | C1 | H4 | 114.3° | 120.8° |
| C3 | C2 | N2 | H4 | 115.8° | 119.6° |
| C3 | C2 | N2 | C16 | 36.5° | 44.6° |
| C3 | C2 | N2 | C17 | 143.7° | 135.3° |
| C3 | C2 | C1 | H1 | 180.0° | 69.0° |
| C3 | C2 | C1 | H2 | 60.0° | 51.0° |
| C3 | C2 | C1 | H3 | 60.0° | 170.9° |
| C2 | C3 | H5 | H6 | 119.3° | 120.2° |
| C2 | C3 | C4 | H7 | 62.5° | 68.9° |
| C1 | C2 | N2 | H4 | 114.0° | 120.8° |
| C1 | C2 | N2 | C16 | 93.7° | 164.2° |
| C1 | C2 | N2 | C17 | 86.1° | 15.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 21.3° | 57.3° |
| C1 | C2 | C3 | H6 | 98.2° | 62.9° |
| C2 | N2 | C16 | C11 | 44.3° | 13.5° |
| C2 | N2 | C16 | C17 | 179.8° | 179.9° |
| C2 | N2 | C17 | O1 | 2.0° | 19.6° |
| C2 | N2 | C16 | C15 | 134.1° | 166.7° |
| C2 | N2 | C17 | C18 | 179.8° | 160.5° |
| N2 | C2 | C1 | H1 | 48.7° | 49.3° |
| N2 | C2 | C1 | H2 | 71.3° | 169.4° |
| N2 | C2 | C1 | H3 | 168.7° | 70.7° |
| N2 | C2 | C3 | H5 | 108.4° | 176.9° |
| N2 | C2 | C3 | H6 | 132.1° | 56.7° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C12 | C11 | C16 | N2 | 174.0° | 179.5° |
| C12 | C11 | C16 | C15 | 4.4° | 0.3° |
| C11 | C12 | C13 | C19 | 177.3° | 180.0° |
| C11 | C12 | C13 | C14 | 6.5° | 0.0° |
| C12 | C11 | C4 | H7 | 120.5° | 80.4° |
| C16 | C11 | C12 | C13 | 7.1° | 0.2° |
| C11 | C16 | N2 | C15 | 178.4° | 179.8° |
| C11 | C16 | N2 | C17 | 135.9° | 166.5° |
| C11 | C16 | C15 | C14 | 1.0° | 0.3° |
| C16 | C11 | C4 | H7 | 66.5° | 99.6° |
| C16 | C11 | C12 | H13 | 172.8° | 179.9° |
| C11 | C16 | C15 | H15 | 179.0° | 179.8° |
| C12 | C13 | C19 | C24 | 27.3° | 0.3° |
| C12 | C13 | C19 | C14 | 176.2° | 180.0° |
| C12 | C13 | C19 | C20 | 154.9° | 180.0° |
| C12 | C13 | C14 | C15 | 3.1° | 0.0° |
| C12 | C13 | C14 | H14 | 176.9° | 179.9° |
| C16 | N2 | C17 | O1 | 177.8° | 160.5° |
| C16 | N2 | C17 | C18 | 0.4° | 19.4° |
| N2 | C16 | C15 | C14 | 177.3° | 179.6° |
| C16 | N2 | C2 | H4 | 152.2° | 74.9° |
| N2 | C16 | C15 | H15 | 2.7° | 0.4° |
| N2 | C17 | O1 | C18 | 178.1° | 179.9° |
| C17 | N2 | C16 | C15 | 45.7° | 13.4° |
| C17 | N2 | C2 | H4 | 27.9° | 105.1° |
| N2 | C17 | C18 | H16 | 178.1° | 7.1° |
| N2 | C17 | C18 | H17 | 61.9° | 127.0° |
| N2 | C17 | C18 | H18 | 58.1° | 113.0° |
| O1 | C17 | C18 | H16 | 0.0° | 173.0° |
| O1 | C17 | C18 | H17 | 120.0° | 53.1° |
| O1 | C17 | C18 | H18 | 120.0° | 66.9° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C17 | C18 | H16 | H17 | 120.0° | 119.9° |
| C17 | C18 | H16 | H18 | 120.0° | 120.1° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C23 | C24 | C19 | H22 | 180.0° | 179.5° |
| C23 | C24 | C19 | C13 | 179.0° | 179.8° |
| C24 | C23 | C22 | H21 | 180.0° | 179.8° |
| C23 | C24 | C19 | C20 | 1.1° | 0.5° |
| C24 | C23 | C22 | C25 | 179.3° | 179.8° |
| C24 | C23 | C22 | C21 | 0.4° | 0.3° |
| C24 | C19 | C13 | C20 | 177.8° | 179.7° |
| C24 | C19 | C13 | C14 | 148.9° | 179.7° |
| C19 | C24 | C23 | C22 | 0.6° | 0.5° |
| C24 | C19 | C20 | C21 | 0.7° | 0.3° |
| C24 | C19 | C20 | H19 | 179.3° | 179.8° |
| C19 | C24 | C23 | H21 | 179.4° | 179.7° |
| C19 | C13 | C14 | C15 | 179.5° | 180.0° |
| C13 | C19 | C20 | C21 | 178.6° | 180.0° |
| C19 | C13 | C12 | H13 | 2.8° | 0.1° |
| C19 | C13 | C14 | H14 | 0.6° | 0.1° |
| C13 | C19 | C20 | H19 | 1.4° | 0.0° |
| C13 | C19 | C24 | H22 | 1.1° | 0.3° |
| C14 | C13 | C19 | C20 | 28.8° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C12 | H13 | 173.5° | 179.9° |
| C13 | C14 | C15 | H15 | 179.6° | 179.9° |
| C23 | C22 | C25 | O2 | 12.2° | 179.9° |
| C23 | C22 | C25 | C21 | 178.9° | 179.9° |
| C23 | C22 | C21 | C20 | 0.8° | 0.0° |
| C23 | C22 | C25 | O3 | 169.2° | 0.0° |
| C23 | C22 | C21 | H20 | 179.2° | 180.0° |
| C22 | C23 | C24 | H22 | 179.4° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | H19 | 180.0° | 180.0° |
| C19 | C20 | C21 | H20 | 179.7° | 180.0° |
| C20 | C19 | C24 | H22 | 178.9° | 180.0° |
| O2 | C25 | C22 | O3 | 178.6° | 180.0° |
| O2 | C25 | C22 | C21 | 166.7° | 0.0° |
| O2 | C25 | O3 | H23 | 0.0° | 0.0° |
| C25 | C22 | C21 | C20 | 179.7° | 180.0° |
| C25 | C22 | C21 | H20 | 0.2° | 0.1° |
| C25 | C22 | C23 | H21 | 0.7° | 0.0° |
| C22 | C25 | O3 | H23 | 178.5° | 180.0° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C21 | C22 | C25 | O3 | 11.9° | 180.0° |
| C22 | C21 | C20 | H19 | 179.7° | 180.0° |
| C21 | C22 | C23 | H21 | 179.6° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 65.7° | 170.2° |
| H2 | C1 | C2 | H4 | 174.3° | 69.8° |
| H3 | C1 | C2 | H4 | 54.3° | 50.1° |
| H4 | C2 | C3 | H5 | 135.6° | 63.5° |
| H4 | C2 | C3 | H6 | 16.0° | 176.3° |
| H5 | C3 | C4 | H7 | 177.3° | 51.0° |
| H6 | C3 | C4 | H7 | 57.8° | 171.3° |
| H7 | C4 | N1 | H8 | 154.6° | 144.5° |
| H9 | C6 | C7 | H10 | 2.2° | 0.0° |
| H11 | C9 | C10 | H12 | 1.4° | 0.4° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| H16 | C18 | H17 | H18 | 120.0° | 120.1° |
| H19 | C20 | C21 | H20 | 0.3° | 0.0° |
| H21 | C23 | C24 | H22 | 0.6° | 0.2° |
