2VI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C19 | sing | 1.74Å | 1.74Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C27 | sing | 1.51Å | 1.51Å | |
| C16 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.37Å | Aromatic |
| C14 | C9 | sing | 1.49Å | 1.49Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| N7 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C5 | sing | 1.42Å | 1.45Å | Aromatic |
| C13 | N12 | sing | 1.44Å | 1.47Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| N12 | C23 | sing | 1.47Å | 1.47Å | |
| N12 | C11 | sing | 1.35Å | 1.36Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| O10 | C3 | sing | 1.36Å | 1.37Å | |
| O10 | C29 | sing | 1.43Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C6 | C11 | sing | 1.46Å | 1.50Å | |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| F31 | C29 | sing | 1.40Å | 1.34Å | |
| C11 | O15 | doub | 1.22Å | 1.22Å | |
| C29 | F30 | sing | 1.40Å | 1.33Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | O26 | sing | 1.43Å | 1.42Å | |
| O26 | C28 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C19 | C18 | 119.3° | 120.0° |
| CL | C19 | C20 | 119.1° | 120.0° |
| C17 | C18 | C19 | 118.8° | 120.0° |
| C18 | C17 | C16 | 121.1° | 120.1° |
| C18 | C17 | H5 | 119.5° | 120.0° |
| C17 | C18 | H15 | 120.6° | 120.0° |
| C18 | C19 | C20 | 121.5° | 120.0° |
| C19 | C18 | H15 | 120.6° | 120.0° |
| C17 | C16 | C27 | 121.1° | 120.0° |
| C17 | C16 | C21 | 118.4° | 120.0° |
| C16 | C17 | H5 | 119.4° | 120.0° |
| C19 | C20 | C21 | 118.9° | 120.0° |
| C19 | C20 | H6 | 120.6° | 120.0° |
| C27 | C16 | C21 | 120.4° | 120.0° |
| C16 | C27 | C8 | 105.7° | 109.4° |
| C16 | C27 | H13 | 110.4° | 109.5° |
| C16 | C27 | H14 | 110.4° | 109.4° |
| C16 | C21 | C20 | 121.3° | 120.1° |
| C16 | C21 | H16 | 119.4° | 120.0° |
| C21 | C20 | H6 | 120.6° | 120.0° |
| C20 | C21 | H16 | 119.4° | 120.0° |
| C27 | C8 | N7 | 120.4° | 125.2° |
| C27 | C8 | C9 | 129.8° | 125.2° |
| C8 | C27 | H13 | 110.4° | 109.5° |
| C8 | C27 | H14 | 110.4° | 109.5° |
| N7 | C8 | C9 | 109.7° | 109.6° |
| C8 | N7 | C4 | 109.3° | 108.8° |
| C8 | N7 | H17 | 125.3° | 125.6° |
| C8 | C9 | C14 | 128.7° | 128.4° |
| C8 | C9 | C5 | 106.5° | 107.7° |
| C9 | C14 | C13 | 106.0° | 112.1° |
| C14 | C9 | C5 | 124.9° | 123.8° |
| C9 | C14 | H3 | 110.3° | 108.9° |
| C9 | C14 | H4 | 110.3° | 108.9° |
| C14 | C13 | N12 | 113.3° | 113.6° |
| C13 | C14 | H3 | 110.4° | 109.0° |
| C13 | C14 | H4 | 110.3° | 109.0° |
| C14 | C13 | H19 | 108.5° | 108.6° |
| C14 | C13 | H20 | 108.5° | 108.6° |
| N7 | C4 | C5 | 107.5° | 107.0° |
| N7 | C4 | C3 | 129.0° | 133.4° |
| C4 | N7 | H17 | 125.4° | 125.6° |
| C9 | C5 | C4 | 107.0° | 106.6° |
| C9 | C5 | C6 | 130.7° | 133.1° |
| C13 | N12 | C23 | 116.2° | 118.8° |
| C13 | N12 | C11 | 123.8° | 122.5° |
| N12 | C13 | H19 | 108.5° | 108.6° |
| N12 | C13 | H20 | 108.5° | 108.9° |
| C5 | C4 | C3 | 120.4° | 119.6° |
| C4 | C5 | C6 | 119.2° | 120.3° |
| C4 | C3 | O10 | 114.3° | 120.1° |
| C4 | C3 | C2 | 120.1° | 119.8° |
| C5 | C6 | C11 | 126.0° | 121.9° |
| C5 | C6 | C1 | 119.3° | 118.5° |
| C23 | N12 | C11 | 120.1° | 118.7° |
| N12 | C23 | C24 | 112.8° | 109.5° |
| N12 | C23 | H7 | 108.7° | 109.5° |
| N12 | C23 | H8 | 108.6° | 109.4° |
| N12 | C11 | C6 | 120.8° | 126.0° |
| N12 | C11 | O15 | 120.7° | 117.0° |
| C23 | C24 | C25 | 112.0° | 109.5° |
| C24 | C23 | H7 | 108.6° | 109.5° |
| C24 | C23 | H8 | 108.7° | 109.5° |
| C23 | C24 | H9 | 108.8° | 109.5° |
| C23 | C24 | H10 | 108.8° | 109.5° |
| C3 | O10 | C29 | 119.0° | 117.0° |
| O10 | C3 | C2 | 125.4° | 120.1° |
| O10 | C29 | F31 | 99.7° | 109.5° |
| O10 | C29 | F30 | 105.4° | 109.5° |
| O10 | C29 | H18 | 120.8° | 109.5° |
| C3 | C2 | C1 | 119.5° | 121.0° |
| C3 | C2 | H2 | 120.3° | 119.5° |
| C24 | C25 | O26 | 113.2° | 109.5° |
| C25 | C24 | H9 | 108.9° | 109.5° |
| C25 | C24 | H10 | 108.8° | 109.5° |
| C24 | C25 | H11 | 108.5° | 109.5° |
| C24 | C25 | H12 | 108.5° | 109.5° |
| C11 | C6 | C1 | 114.4° | 119.5° |
| C6 | C11 | O15 | 118.4° | 117.0° |
| C6 | C1 | C2 | 121.4° | 120.6° |
| C6 | C1 | H1 | 119.3° | 119.7° |
| F31 | C29 | F30 | 79.9° | 109.5° |
| F31 | C29 | H18 | 121.2° | 109.5° |
| F30 | C29 | H18 | 121.4° | 109.5° |
| C2 | C1 | H1 | 119.3° | 119.7° |
| C1 | C2 | H2 | 120.2° | 119.5° |
| C25 | O26 | C28 | 112.8° | 114.0° |
| O26 | C25 | H11 | 108.5° | 109.5° |
| O26 | C25 | H12 | 108.6° | 109.5° |
| O26 | C28 | H21 | 109.5° | 109.5° |
| O26 | C28 | H22 | 109.5° | 109.4° |
| O26 | C28 | H23 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 108.9° |
| H7 | C23 | H8 | 109.4° | 109.4° |
| H9 | C24 | H10 | 109.5° | 109.4° |
| H11 | C25 | H12 | 109.4° | 109.5° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 108.4° |
| H21 | C28 | H22 | 109.5° | 109.5° |
| H21 | C28 | H23 | 109.5° | 109.5° |
| H22 | C28 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C19 | C18 | C17 | 174.2° | 180.0° |
| CL | C19 | C18 | C20 | 176.0° | 179.8° |
| CL | C19 | C20 | C21 | 174.4° | 180.0° |
| CL | C19 | C20 | H6 | 5.6° | 0.0° |
| CL | C19 | C18 | H15 | 5.7° | 0.1° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.7° | 0.3° |
| C18 | C17 | C16 | C27 | 178.5° | 180.0° |
| C18 | C17 | C16 | C21 | 0.5° | 0.2° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C18 | C19 | C20 | C21 | 1.6° | 0.2° |
| C19 | C18 | C17 | H5 | 179.3° | 179.9° |
| C18 | C19 | C20 | H6 | 178.4° | 179.8° |
| C17 | C16 | C27 | C21 | 177.9° | 179.8° |
| C17 | C16 | C21 | C20 | 0.7° | 0.2° |
| C17 | C16 | C27 | C8 | 123.7° | 90.2° |
| C17 | C16 | C27 | H13 | 4.3° | 149.8° |
| C17 | C16 | C27 | H14 | 116.9° | 29.7° |
| C16 | C17 | C18 | H15 | 179.4° | 179.9° |
| C17 | C16 | C21 | H16 | 179.3° | 179.8° |
| C19 | C20 | C21 | C16 | 0.3° | 0.0° |
| C19 | C20 | C21 | H6 | 180.0° | 180.0° |
| C20 | C19 | C18 | H15 | 178.3° | 179.7° |
| C19 | C20 | C21 | H16 | 179.7° | 180.0° |
| C27 | C16 | C21 | C20 | 178.7° | 180.0° |
| C16 | C27 | C8 | H13 | 119.4° | 120.0° |
| C16 | C27 | C8 | H14 | 119.4° | 119.9° |
| C16 | C27 | C8 | N7 | 78.7° | 95.0° |
| C16 | C27 | C8 | C9 | 97.9° | 85.0° |
| C27 | C16 | C17 | H5 | 1.5° | 0.1° |
| C16 | C27 | H13 | H14 | 121.7° | 120.0° |
| C27 | C16 | C21 | H16 | 1.3° | 0.0° |
| C16 | C21 | C20 | H16 | 180.0° | 180.0° |
| C21 | C16 | C27 | C8 | 54.2° | 90.0° |
| C21 | C16 | C17 | H5 | 179.5° | 179.7° |
| C16 | C21 | C20 | H6 | 179.7° | 180.0° |
| C21 | C16 | C27 | H13 | 173.6° | 30.0° |
| C21 | C16 | C27 | H14 | 65.2° | 150.0° |
| C27 | C8 | N7 | C9 | 177.2° | 180.0° |
| C27 | C8 | C9 | C14 | 1.6° | 4.1° |
| C27 | C8 | N7 | C4 | 176.6° | 178.3° |
| C27 | C8 | C9 | C5 | 176.4° | 178.4° |
| C8 | C27 | H13 | H14 | 121.7° | 120.0° |
| C27 | C8 | N7 | H17 | 3.4° | 1.7° |
| N7 | C8 | C9 | C14 | 178.5° | 175.9° |
| C8 | N7 | C4 | H17 | 180.0° | 179.9° |
| N7 | C8 | C9 | C5 | 0.5° | 1.6° |
| C8 | N7 | C4 | C5 | 0.5° | 4.4° |
| C8 | N7 | C4 | C3 | 160.2° | 175.7° |
| N7 | C8 | C27 | H13 | 40.7° | 25.0° |
| N7 | C8 | C27 | H14 | 161.9° | 145.0° |
| C8 | C9 | C14 | C5 | 177.6° | 177.2° |
| C8 | C9 | C14 | C13 | 149.6° | 147.1° |
| C9 | C8 | N7 | C4 | 0.6° | 1.7° |
| C8 | C9 | C5 | C4 | 0.2° | 4.2° |
| C8 | C9 | C5 | C6 | 159.6° | 176.6° |
| C8 | C9 | C14 | H3 | 91.0° | 92.1° |
| C8 | C9 | C14 | H4 | 30.1° | 26.5° |
| C9 | C8 | C27 | H13 | 142.7° | 155.0° |
| C9 | C8 | C27 | H14 | 21.5° | 34.9° |
| C9 | C8 | N7 | H17 | 179.4° | 178.3° |
| C9 | C14 | C13 | H3 | 119.5° | 120.7° |
| C9 | C14 | C13 | H4 | 119.4° | 120.6° |
| C9 | C14 | C13 | N12 | 84.0° | 78.0° |
| C14 | C9 | C5 | C4 | 178.2° | 173.4° |
| C14 | C9 | C5 | C6 | 22.4° | 5.7° |
| C9 | C14 | H3 | H4 | 121.6° | 118.6° |
| C9 | C14 | C13 | H19 | 155.4° | 161.1° |
| C9 | C14 | C13 | H20 | 36.6° | 43.3° |
| C13 | C14 | C9 | C5 | 28.1° | 30.0° |
| C14 | C13 | N12 | H19 | 120.6° | 121.0° |
| C14 | C13 | N12 | H20 | 120.6° | 121.2° |
| C14 | C13 | N12 | C23 | 106.5° | 112.2° |
| C14 | C13 | N12 | C11 | 73.3° | 67.7° |
| C13 | C14 | H3 | H4 | 121.6° | 118.8° |
| C14 | C13 | H19 | H20 | 118.2° | 117.9° |
| N7 | C4 | C5 | C9 | 0.2° | 5.2° |
| N7 | C4 | C5 | C3 | 161.8° | 179.9° |
| N7 | C4 | C5 | C6 | 162.0° | 175.5° |
| N7 | C4 | C3 | O10 | 15.4° | 0.5° |
| N7 | C4 | C3 | C2 | 160.2° | 179.8° |
| C9 | C5 | C4 | C6 | 162.2° | 179.3° |
| C9 | C5 | C4 | C3 | 162.0° | 174.8° |
| C9 | C5 | C6 | C11 | 13.7° | 9.1° |
| C9 | C5 | C6 | C1 | 159.9° | 172.5° |
| C5 | C9 | C14 | H3 | 91.4° | 90.7° |
| C5 | C9 | C14 | H4 | 147.5° | 150.7° |
| C13 | N12 | C23 | C11 | 179.8° | 179.9° |
| C13 | N12 | C23 | C24 | 72.5° | 90.0° |
| C13 | N12 | C11 | C6 | 5.8° | 2.0° |
| C13 | N12 | C11 | O15 | 171.6° | 177.9° |
| N12 | C13 | C14 | H3 | 35.5° | 42.7° |
| N12 | C13 | C14 | H4 | 156.6° | 161.4° |
| C13 | N12 | C23 | H7 | 167.0° | 30.0° |
| C13 | N12 | C23 | H8 | 48.0° | 149.9° |
| N12 | C13 | H19 | H20 | 118.3° | 118.1° |
| C5 | C4 | C3 | O10 | 172.9° | 179.5° |
| C5 | C4 | C3 | C2 | 2.7° | 0.3° |
| C4 | C5 | C6 | C11 | 171.1° | 171.8° |
| C4 | C5 | C6 | C1 | 2.5° | 6.5° |
| C5 | C4 | N7 | H17 | 179.5° | 175.7° |
| C3 | C4 | C5 | C6 | 0.2° | 4.4° |
| C4 | C3 | O10 | C2 | 175.3° | 179.7° |
| C4 | C3 | O10 | C29 | 166.8° | 180.0° |
| C4 | C3 | C2 | C1 | 2.5° | 2.8° |
| C4 | C3 | C2 | H2 | 177.5° | 177.3° |
| C3 | C4 | N7 | H17 | 19.8° | 4.2° |
| C5 | C6 | C11 | N12 | 18.7° | 32.8° |
| C5 | C6 | C11 | C1 | 173.9° | 178.4° |
| C5 | C6 | C11 | O15 | 163.8° | 147.2° |
| C5 | C6 | C1 | C2 | 2.8° | 4.1° |
| C5 | C6 | C1 | H1 | 177.2° | 175.5° |
| N12 | C23 | C24 | H7 | 120.5° | 120.0° |
| N12 | C23 | C24 | H8 | 120.5° | 120.0° |
| N12 | C23 | C24 | C25 | 105.1° | 180.0° |
| C23 | N12 | C11 | C6 | 174.0° | 177.9° |
| C23 | N12 | C11 | O15 | 8.6° | 2.2° |
| N12 | C23 | H7 | H8 | 118.5° | 119.9° |
| N12 | C23 | C24 | H9 | 134.5° | 59.9° |
| N12 | C23 | C24 | H10 | 15.3° | 60.0° |
| C23 | N12 | C13 | H19 | 14.0° | 8.7° |
| C23 | N12 | C13 | H20 | 132.9° | 126.6° |
| C11 | N12 | C23 | C24 | 107.7° | 90.1° |
| N12 | C11 | C6 | O15 | 177.5° | 179.9° |
| N12 | C11 | C6 | C1 | 167.4° | 148.8° |
| C11 | N12 | C23 | H7 | 12.8° | 149.9° |
| C11 | N12 | C23 | H8 | 131.8° | 30.0° |
| C11 | N12 | C13 | H19 | 166.2° | 171.3° |
| C11 | N12 | C13 | H20 | 47.3° | 53.5° |
| C23 | C24 | C25 | H9 | 120.4° | 120.0° |
| C23 | C24 | C25 | H10 | 120.4° | 120.0° |
| C23 | C24 | C25 | O26 | 61.6° | 180.0° |
| C24 | C23 | H7 | H8 | 118.5° | 120.0° |
| C23 | C24 | H9 | H10 | 118.8° | 120.0° |
| C23 | C24 | C25 | H11 | 58.9° | 60.0° |
| C23 | C24 | C25 | H12 | 177.8° | 60.0° |
| C3 | O10 | C29 | F31 | 136.5° | 60.0° |
| C3 | O10 | C29 | F30 | 54.5° | 60.0° |
| O10 | C3 | C2 | C1 | 172.6° | 176.9° |
| O10 | C3 | C2 | H2 | 7.4° | 3.0° |
| C3 | O10 | C29 | H18 | 88.0° | 180.0° |
| C29 | O10 | C3 | C2 | 17.9° | 0.3° |
| O10 | C29 | F31 | F30 | 104.0° | 120.0° |
| O10 | C29 | F31 | H18 | 135.3° | 120.0° |
| O10 | C29 | F30 | H18 | 142.2° | 120.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.6° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.7° | 179.8° |
| C24 | C25 | O26 | H11 | 120.6° | 120.0° |
| C24 | C25 | O26 | H12 | 120.6° | 120.0° |
| C24 | C25 | O26 | C28 | 159.6° | 180.0° |
| C25 | C24 | C23 | H7 | 15.5° | 60.0° |
| C25 | C24 | C23 | H8 | 134.4° | 60.0° |
| C25 | C24 | H9 | H10 | 118.8° | 120.0° |
| C24 | C25 | H11 | H12 | 118.3° | 120.0° |
| C11 | C6 | C1 | C2 | 171.5° | 174.4° |
| C11 | C6 | C1 | H1 | 8.5° | 6.0° |
| C1 | C6 | C11 | O15 | 10.1° | 31.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.6° |
| C6 | C1 | C2 | H2 | 179.7° | 179.5° |
| F31 | C29 | F30 | H18 | 120.5° | 120.0° |
| O26 | C25 | C24 | H9 | 178.0° | 60.0° |
| O26 | C25 | C24 | H10 | 58.7° | 60.0° |
| O26 | C25 | H11 | H12 | 118.3° | 120.0° |
| C25 | O26 | C28 | H21 | 180.0° | 60.0° |
| C25 | O26 | C28 | H22 | 60.0° | 60.0° |
| C25 | O26 | C28 | H23 | 60.0° | 180.0° |
| C28 | O26 | C25 | H11 | 39.1° | 60.0° |
| C28 | O26 | C25 | H12 | 79.8° | 60.0° |
| O26 | C28 | H21 | H22 | 120.0° | 119.9° |
| O26 | C28 | H21 | H23 | 120.0° | 120.1° |
| O26 | C28 | H22 | H23 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.1° |
| H3 | C14 | C13 | H19 | 85.1° | 78.2° |
| H3 | C14 | C13 | H20 | 156.0° | 164.0° |
| H4 | C14 | C13 | H19 | 36.0° | 40.5° |
| H4 | C14 | C13 | H20 | 82.9° | 77.3° |
| H5 | C17 | C18 | H15 | 0.6° | 0.0° |
| H6 | C20 | C21 | H16 | 0.3° | 0.0° |
| H7 | C23 | C24 | H9 | 104.9° | 60.1° |
| H7 | C23 | C24 | H10 | 135.8° | 180.0° |
| H8 | C23 | C24 | H9 | 14.0° | 179.9° |
| H8 | C23 | C24 | H10 | 105.2° | 60.0° |
| H9 | C24 | C25 | H11 | 61.5° | 180.0° |
| H9 | C24 | C25 | H12 | 57.4° | 60.0° |
| H10 | C24 | C25 | H11 | 179.3° | 60.0° |
| H10 | C24 | C25 | H12 | 61.8° | 180.0° |
| H21 | C28 | H22 | H23 | 120.0° | 120.0° |
