JJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C8 | sing | 1.53Å | 1.53Å | |
| F6 | C7 | sing | 1.40Å | 1.31Å | |
| F4 | C7 | sing | 1.40Å | 1.30Å | |
| C34 | O33 | sing | 1.43Å | 1.41Å | |
| C34 | C29 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | F5 | sing | 1.40Å | 1.30Å | |
| C8 | O14 | sing | 1.43Å | 1.42Å | |
| CL | C23 | sing | 1.74Å | 1.71Å | |
| O14 | C16 | sing | 1.36Å | 1.36Å | |
| C29 | N30 | doub | 1.29Å | 1.33Å | |
| C29 | N28 | sing | 1.37Å | 1.32Å | |
| N30 | N26 | sing | 1.40Å | 1.23Å | |
| C13 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N26 | C12 | sing | 1.40Å | 1.34Å | |
| N26 | C27 | sing | 1.35Å | 1.34Å | |
| N28 | C32 | sing | 1.46Å | 1.47Å | |
| N28 | C27 | sing | 1.35Å | 1.32Å | |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.40Å | 1.34Å | |
| N17 | C1 | sing | 1.35Å | 1.33Å | |
| C32 | C35 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C1 | sing | 1.47Å | 1.55Å | |
| C15 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | O31 | doub | 1.22Å | 1.22Å | |
| C1 | O2 | doub | 1.22Å | 1.22Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | F10 | sing | 1.35Å | 1.33Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | F25 | sing | 1.35Å | 1.33Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| N17 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C32 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C35 | H13 | sing | 1.09Å | 1.10Å | |
| C35 | H14 | sing | 1.09Å | 1.10Å | |
| C35 | H15 | sing | 1.09Å | 1.10Å | |
| C34 | H16 | sing | 1.09Å | 1.10Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| O33 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C8 | C7 | 108.9° | 109.5° |
| C3 | C8 | O14 | 111.0° | 109.5° |
| C3 | C8 | H1 | 109.8° | 109.5° |
| C8 | C3 | H7 | 109.5° | 109.5° |
| C8 | C3 | H8 | 109.5° | 109.5° |
| C8 | C3 | H9 | 109.5° | 109.5° |
| F6 | C7 | F4 | 110.6° | 109.5° |
| F6 | C7 | C8 | 109.4° | 109.5° |
| F6 | C7 | F5 | 111.0° | 109.5° |
| F4 | C7 | C8 | 109.7° | 109.5° |
| F4 | C7 | F5 | 108.6° | 109.4° |
| O33 | C34 | C29 | 112.6° | 109.4° |
| O33 | C34 | H16 | 108.7° | 109.5° |
| O33 | C34 | H17 | 108.7° | 109.5° |
| C34 | O33 | H18 | 109.5° | 114.0° |
| C34 | C29 | N30 | 126.1° | 125.6° |
| C34 | C29 | N28 | 127.2° | 125.6° |
| C29 | C34 | H16 | 108.7° | 109.5° |
| C29 | C34 | H17 | 108.7° | 109.5° |
| C8 | C7 | F5 | 107.5° | 109.4° |
| C7 | C8 | O14 | 105.7° | 109.5° |
| C7 | C8 | H1 | 110.0° | 109.5° |
| C8 | O14 | C16 | 118.8° | 117.0° |
| O14 | C8 | H1 | 111.3° | 109.5° |
| CL | C23 | C22 | 118.8° | 120.1° |
| CL | C23 | C18 | 120.1° | 120.0° |
| O14 | C16 | C13 | 122.4° | 120.1° |
| O14 | C16 | C15 | 118.6° | 120.1° |
| N30 | C29 | N28 | 106.7° | 108.8° |
| C29 | N30 | N26 | 110.5° | 108.2° |
| C29 | N28 | C32 | 126.5° | 125.8° |
| C29 | N28 | C27 | 106.9° | 108.3° |
| N30 | N26 | C12 | 122.7° | 126.4° |
| N30 | N26 | C27 | 108.5° | 107.3° |
| C16 | C13 | C12 | 122.7° | 120.0° |
| C13 | C16 | C15 | 119.0° | 119.8° |
| C16 | C13 | H2 | 118.7° | 120.0° |
| C13 | C12 | N26 | 118.1° | 119.9° |
| C13 | C12 | C11 | 117.6° | 120.2° |
| C12 | C13 | H2 | 118.7° | 120.0° |
| C16 | C15 | C1 | 123.8° | 120.1° |
| C16 | C15 | C9 | 118.2° | 119.8° |
| C22 | C23 | C18 | 121.1° | 119.9° |
| C23 | C22 | C21 | 120.1° | 120.1° |
| C23 | C22 | H5 | 119.9° | 119.9° |
| C23 | C18 | N17 | 124.5° | 120.2° |
| C23 | C18 | C19 | 118.1° | 119.8° |
| C12 | N26 | C27 | 128.6° | 126.3° |
| N26 | C12 | C11 | 124.3° | 119.9° |
| N26 | C27 | N28 | 107.3° | 107.4° |
| N26 | C27 | O31 | 128.5° | 126.3° |
| C32 | N28 | C27 | 126.5° | 125.9° |
| N28 | C32 | C35 | 111.5° | 109.5° |
| N28 | C32 | H11 | 108.9° | 109.5° |
| N28 | C32 | H12 | 109.0° | 109.5° |
| N28 | C27 | O31 | 124.2° | 126.3° |
| C22 | C21 | C20 | 119.3° | 120.1° |
| C22 | C21 | H4 | 120.4° | 120.0° |
| C21 | C22 | H5 | 120.0° | 119.9° |
| C12 | C11 | C9 | 120.3° | 120.2° |
| C12 | C11 | F10 | 120.3° | 119.9° |
| C18 | N17 | C1 | 122.9° | 120.0° |
| N17 | C18 | C19 | 117.3° | 120.0° |
| C18 | N17 | H6 | 118.5° | 119.9° |
| N17 | C1 | C15 | 117.1° | 120.0° |
| N17 | C1 | O2 | 122.8° | 120.0° |
| C1 | N17 | H6 | 118.5° | 120.0° |
| C35 | C32 | H11 | 109.0° | 109.5° |
| C35 | C32 | H12 | 109.0° | 109.5° |
| C32 | C35 | H13 | 109.5° | 109.5° |
| C32 | C35 | H14 | 109.5° | 109.5° |
| C32 | C35 | H15 | 109.5° | 109.5° |
| C18 | C19 | C20 | 121.0° | 119.9° |
| C18 | C19 | F25 | 119.9° | 120.1° |
| C1 | C15 | C9 | 117.8° | 120.1° |
| C15 | C1 | O2 | 120.0° | 120.0° |
| C15 | C9 | C11 | 122.1° | 119.9° |
| C15 | C9 | H10 | 118.9° | 120.1° |
| C21 | C20 | C19 | 120.4° | 120.1° |
| C21 | C20 | H3 | 119.8° | 120.0° |
| C20 | C21 | H4 | 120.4° | 119.9° |
| C9 | C11 | F10 | 119.4° | 119.9° |
| C11 | C9 | H10 | 119.0° | 120.0° |
| C20 | C19 | F25 | 119.1° | 120.1° |
| C19 | C20 | H3 | 119.8° | 119.9° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H9 | 109.4° | 109.4° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H11 | C32 | H12 | 109.5° | 109.5° |
| H13 | C35 | H14 | 109.5° | 109.5° |
| H13 | C35 | H15 | 109.4° | 109.4° |
| H14 | C35 | H15 | 109.5° | 109.5° |
| H16 | C34 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C8 | C7 | F6 | 56.9° | 60.0° |
| C3 | C8 | C7 | F4 | 64.6° | 60.1° |
| C3 | C8 | C7 | O14 | 119.3° | 120.0° |
| C3 | C8 | C7 | H1 | 120.4° | 120.0° |
| C3 | C8 | C7 | F5 | 177.5° | 180.0° |
| C3 | C8 | O14 | H1 | 122.7° | 120.0° |
| C3 | C8 | O14 | C16 | 103.2° | 84.9° |
| C8 | C3 | H7 | H8 | 120.0° | 120.1° |
| C8 | C3 | H7 | H9 | 120.0° | 120.0° |
| C8 | C3 | H8 | H9 | 120.0° | 120.0° |
| F6 | C7 | F4 | C8 | 120.8° | 120.1° |
| F6 | C7 | F4 | F5 | 122.0° | 120.0° |
| F6 | C7 | C8 | F5 | 120.6° | 120.0° |
| F6 | C7 | C8 | O14 | 176.2° | 180.0° |
| F6 | C7 | C8 | H1 | 63.5° | 60.0° |
| F4 | C7 | C8 | F5 | 117.9° | 119.9° |
| F4 | C7 | C8 | O14 | 54.7° | 59.9° |
| F4 | C7 | C8 | H1 | 175.0° | 180.0° |
| O33 | C34 | C29 | H16 | 120.5° | 120.0° |
| O33 | C34 | C29 | H17 | 120.4° | 120.0° |
| O33 | C34 | C29 | N30 | 121.0° | 0.0° |
| O33 | C34 | C29 | N28 | 59.1° | 179.8° |
| O33 | C34 | H16 | H17 | 118.6° | 120.1° |
| C34 | C29 | N30 | N28 | 179.9° | 179.9° |
| C34 | C29 | N30 | N26 | 179.7° | 180.0° |
| C34 | C29 | N28 | C32 | 0.5° | 0.0° |
| C34 | C29 | N28 | C27 | 179.3° | 179.9° |
| C29 | C34 | H16 | H17 | 118.6° | 120.0° |
| C29 | C34 | O33 | H18 | 180.0° | 180.0° |
| C7 | C8 | O14 | H1 | 119.4° | 120.0° |
| C7 | C8 | O14 | C16 | 138.9° | 155.1° |
| C7 | C8 | C3 | H7 | 180.0° | 59.9° |
| C7 | C8 | C3 | H8 | 60.0° | 180.0° |
| C7 | C8 | C3 | H9 | 60.0° | 60.0° |
| F5 | C7 | C8 | O14 | 63.2° | 60.0° |
| F5 | C7 | C8 | H1 | 57.1° | 60.0° |
| C8 | O14 | C16 | C13 | 24.1° | 5.6° |
| C8 | O14 | C16 | C15 | 158.4° | 174.3° |
| O14 | C8 | C3 | H7 | 64.1° | 180.0° |
| O14 | C8 | C3 | H8 | 55.9° | 59.9° |
| O14 | C8 | C3 | H9 | 175.9° | 60.0° |
| CL | C23 | C22 | C18 | 178.7° | 180.0° |
| CL | C23 | C22 | C21 | 179.8° | 180.0° |
| CL | C23 | C18 | N17 | 3.3° | 0.0° |
| CL | C23 | C18 | C19 | 179.6° | 179.7° |
| CL | C23 | C22 | H5 | 0.2° | 0.1° |
| O14 | C16 | C13 | C15 | 177.5° | 179.9° |
| O14 | C16 | C13 | C12 | 179.5° | 179.9° |
| O14 | C16 | C15 | C1 | 4.9° | 0.0° |
| O14 | C16 | C15 | C9 | 179.7° | 180.0° |
| C16 | O14 | C8 | H1 | 19.5° | 35.1° |
| O14 | C16 | C13 | H2 | 0.6° | 0.3° |
| C29 | N30 | N26 | C12 | 177.9° | 180.0° |
| C29 | N30 | N26 | C27 | 1.2° | 0.2° |
| N30 | C29 | N28 | C32 | 179.5° | 179.8° |
| N30 | C29 | N28 | C27 | 0.7° | 0.0° |
| N30 | C29 | C34 | H16 | 118.6° | 120.0° |
| N30 | C29 | C34 | H17 | 0.5° | 120.0° |
| N28 | C29 | N30 | N26 | 0.3° | 0.1° |
| C29 | N28 | C27 | N26 | 1.4° | 0.2° |
| C29 | N28 | C32 | C27 | 178.5° | 179.8° |
| C29 | N28 | C32 | C35 | 86.8° | 90.2° |
| C29 | N28 | C27 | O31 | 179.8° | 179.8° |
| C29 | N28 | C32 | H11 | 33.5° | 29.8° |
| C29 | N28 | C32 | H12 | 152.9° | 149.8° |
| N28 | C29 | C34 | H16 | 61.4° | 59.8° |
| N28 | C29 | C34 | H17 | 179.5° | 60.2° |
| N30 | N26 | C12 | C13 | 38.0° | 94.7° |
| N30 | N26 | C12 | C27 | 176.0° | 179.8° |
| N30 | N26 | C27 | N28 | 1.6° | 0.2° |
| N30 | N26 | C12 | C11 | 142.0° | 85.2° |
| N30 | N26 | C27 | O31 | 179.9° | 179.7° |
| C16 | C13 | C12 | H2 | 180.0° | 179.8° |
| C16 | C13 | C12 | N26 | 178.9° | 180.0° |
| C16 | C13 | C12 | C11 | 1.1° | 0.1° |
| C13 | C16 | C15 | C1 | 177.5° | 180.0° |
| C13 | C16 | C15 | C9 | 2.7° | 0.0° |
| C12 | C13 | C16 | C15 | 2.0° | 0.0° |
| C13 | C12 | N26 | C11 | 180.0° | 179.9° |
| C13 | C12 | N26 | C27 | 138.0° | 85.1° |
| C13 | C12 | C11 | C9 | 0.9° | 0.1° |
| C13 | C12 | C11 | F10 | 179.6° | 180.0° |
| C16 | C15 | C1 | N17 | 12.7° | 180.0° |
| C16 | C15 | C1 | C9 | 174.8° | 180.0° |
| C16 | C15 | C1 | O2 | 171.5° | 0.1° |
| C16 | C15 | C9 | C11 | 2.7° | 0.0° |
| C15 | C16 | C13 | H2 | 178.0° | 179.8° |
| C16 | C15 | C9 | H10 | 177.3° | 180.0° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C22 | C23 | C18 | N17 | 178.0° | 180.0° |
| C22 | C23 | C18 | C19 | 1.7° | 0.3° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H4 | 179.7° | 180.0° |
| C18 | C23 | C22 | C21 | 1.1° | 0.0° |
| C23 | C18 | N17 | C19 | 176.3° | 179.7° |
| C23 | C18 | N17 | C1 | 116.3° | 143.4° |
| C23 | C18 | C19 | C20 | 1.6° | 0.5° |
| C23 | C18 | C19 | F25 | 179.2° | 179.8° |
| C18 | C23 | C22 | H5 | 178.9° | 180.0° |
| C23 | C18 | N17 | H6 | 63.7° | 36.5° |
| C12 | N26 | C27 | N28 | 178.1° | 180.0° |
| C12 | N26 | C27 | O31 | 3.6° | 0.1° |
| N26 | C12 | C11 | C9 | 179.1° | 180.0° |
| N26 | C12 | C11 | F10 | 0.4° | 0.1° |
| N26 | C12 | C13 | H2 | 1.0° | 0.2° |
| N26 | C27 | N28 | C32 | 179.8° | 180.0° |
| N26 | C27 | N28 | O31 | 178.4° | 180.0° |
| C27 | N26 | C12 | C11 | 42.0° | 95.0° |
| N28 | C32 | C35 | H11 | 120.3° | 120.0° |
| N28 | C32 | C35 | H12 | 120.3° | 120.0° |
| C32 | N28 | C27 | O31 | 1.5° | 0.0° |
| N28 | C32 | H11 | H12 | 119.1° | 120.0° |
| N28 | C32 | C35 | H13 | 180.0° | 60.0° |
| N28 | C32 | C35 | H14 | 60.0° | 60.0° |
| N28 | C32 | C35 | H15 | 60.0° | 180.0° |
| C27 | N28 | C32 | C35 | 94.6° | 90.0° |
| C27 | N28 | C32 | H11 | 145.1° | 150.0° |
| C27 | N28 | C32 | H12 | 25.7° | 30.0° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.2° |
| C22 | C21 | C20 | H3 | 179.8° | 180.0° |
| C12 | C11 | C9 | C15 | 1.8° | 0.0° |
| C12 | C11 | C9 | F10 | 179.5° | 179.9° |
| C11 | C12 | C13 | H2 | 179.0° | 179.7° |
| C12 | C11 | C9 | H10 | 178.2° | 179.9° |
| C18 | N17 | C1 | H6 | 180.0° | 179.9° |
| C18 | N17 | C1 | C15 | 175.0° | 178.2° |
| C18 | N17 | C1 | O2 | 0.7° | 1.7° |
| N17 | C18 | C19 | C20 | 178.2° | 179.8° |
| N17 | C18 | C19 | F25 | 2.6° | 0.0° |
| C1 | N17 | C18 | C19 | 67.4° | 36.9° |
| N17 | C1 | C15 | O2 | 175.8° | 179.9° |
| N17 | C1 | C15 | C9 | 162.1° | 0.0° |
| C35 | C32 | H11 | H12 | 119.1° | 120.0° |
| C32 | C35 | H13 | H14 | 120.0° | 120.1° |
| C32 | C35 | H13 | H15 | 120.0° | 120.0° |
| C32 | C35 | H14 | H15 | 120.0° | 120.0° |
| C18 | C19 | C20 | C21 | 0.8° | 0.5° |
| C18 | C19 | C20 | F25 | 179.2° | 179.7° |
| C18 | C19 | C20 | H3 | 179.1° | 179.7° |
| C19 | C18 | N17 | H6 | 112.6° | 143.2° |
| C1 | C15 | C9 | C11 | 177.8° | 180.0° |
| C15 | C1 | N17 | H6 | 5.0° | 1.9° |
| C1 | C15 | C9 | H10 | 2.2° | 0.0° |
| C9 | C15 | C1 | O2 | 13.7° | 179.9° |
| C15 | C9 | C11 | H10 | 180.0° | 179.9° |
| C15 | C9 | C11 | F10 | 178.7° | 179.9° |
| O2 | C1 | N17 | H6 | 179.3° | 178.2° |
| C21 | C20 | C19 | H3 | 180.0° | 179.8° |
| C21 | C20 | C19 | F25 | 179.9° | 179.8° |
| C20 | C21 | C22 | H5 | 179.7° | 180.0° |
| F10 | C11 | C9 | H10 | 1.3° | 0.0° |
| C19 | C20 | C21 | H4 | 179.8° | 179.8° |
| F25 | C19 | C20 | H3 | 0.1° | 0.0° |
| H1 | C8 | C3 | H7 | 59.5° | 60.0° |
| H1 | C8 | C3 | H8 | 179.5° | 60.0° |
| H1 | C8 | C3 | H9 | 60.5° | NaN° |
| H3 | C20 | C21 | H4 | 0.2° | 0.0° |
| H4 | C21 | C22 | H5 | 0.3° | 0.0° |
| H7 | C3 | H8 | H9 | 119.9° | 120.0° |
| H11 | C32 | C35 | H13 | 59.7° | 180.0° |
| H11 | C32 | C35 | H14 | 179.8° | 60.0° |
| H11 | C32 | C35 | H15 | 60.3° | 60.0° |
| H12 | C32 | C35 | H13 | 59.7° | 60.0° |
| H12 | C32 | C35 | H14 | 60.3° | 180.0° |
| H12 | C32 | C35 | H15 | 179.7° | 60.0° |
| H13 | C35 | H14 | H15 | 119.9° | 119.9° |
| H16 | C34 | O33 | H18 | 59.6° | 60.0° |
| H17 | C34 | O33 | H18 | 59.5° | 60.0° |
