T78
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C30 | sing | 1.51Å | 1.51Å | |
| F25 | C24 | sing | 1.35Å | 1.34Å | |
| O5 | C4 | doub | 1.22Å | 1.23Å | |
| O27 | C26 | doub | 1.22Å | 1.22Å | |
| C32 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C22 | sing | 1.47Å | 1.49Å | |
| C26 | N28 | sing | 1.35Å | 1.37Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C4 | N6 | sing | 1.35Å | 1.35Å | |
| C33 | N34 | doub | 1.32Å | 1.33Å | Aromatic |
| C22 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | N3 | sing | 1.46Å | 1.46Å | |
| C29 | N28 | sing | 1.40Å | 1.40Å | |
| C29 | C35 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N6 | sing | 1.39Å | 1.38Å | |
| C11 | N12 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.38Å | |
| N6 | N7 | sing | 1.40Å | 1.39Å | |
| N34 | C35 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | O14 | sing | 1.35Å | 1.37Å | |
| C35 | CL36 | sing | 1.74Å | 1.72Å | |
| F19 | C18 | sing | 1.40Å | 1.39Å | |
| C8 | N7 | doub | 1.29Å | 1.27Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| O10 | C9 | sing | 1.43Å | 1.42Å | |
| C15 | C18 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | F21 | sing | 1.40Å | 1.38Å | |
| C18 | F20 | sing | 1.40Å | 1.37Å | |
| 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 | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.08Å | 1.08Å | |
| C33 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| O10 | H18 | sing | 0.97Å | 0.95Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C30 | C32 | 118.9° | 120.8° |
| C31 | C30 | C29 | 123.6° | 120.9° |
| C30 | C31 | H11 | 109.5° | 109.4° |
| C30 | C31 | H12 | 109.5° | 109.4° |
| C30 | C31 | H13 | 109.5° | 109.5° |
| F25 | C24 | C23 | 117.5° | 120.4° |
| F25 | C24 | C11 | 123.0° | 120.3° |
| O5 | C4 | N3 | 126.6° | 126.3° |
| O5 | C4 | N6 | 127.1° | 126.3° |
| O27 | C26 | C22 | 119.0° | 120.0° |
| O27 | C26 | N28 | 120.5° | 120.0° |
| C30 | C32 | C33 | 120.7° | 119.3° |
| C32 | C30 | C29 | 117.5° | 118.3° |
| C30 | C32 | H14 | 119.7° | 120.3° |
| C32 | C33 | N34 | 120.8° | 120.9° |
| C33 | C32 | H14 | 119.6° | 120.4° |
| C32 | C33 | H15 | 119.6° | 119.6° |
| C30 | C29 | N28 | 121.5° | 120.5° |
| C30 | C29 | C35 | 118.2° | 119.0° |
| C24 | C23 | C22 | 120.7° | 118.4° |
| C23 | C24 | C11 | 119.6° | 119.3° |
| C24 | C23 | H10 | 119.7° | 120.8° |
| C23 | C22 | C26 | 119.0° | 120.5° |
| C23 | C22 | C13 | 116.7° | 119.0° |
| C22 | C23 | H10 | 119.7° | 120.8° |
| C24 | C11 | N6 | 123.3° | 119.5° |
| C24 | C11 | N12 | 119.4° | 121.0° |
| C22 | C26 | N28 | 120.3° | 120.1° |
| C26 | C22 | C13 | 124.2° | 120.6° |
| C26 | N28 | C29 | 125.1° | 120.0° |
| C26 | N28 | H19 | 117.4° | 120.0° |
| C1 | C2 | N3 | 110.4° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.2° | 109.5° |
| C1 | C2 | H5 | 109.2° | 109.5° |
| N3 | C4 | N6 | 106.3° | 107.4° |
| C4 | N3 | C2 | 126.0° | 125.9° |
| C4 | N3 | C8 | 108.1° | 108.3° |
| C4 | N6 | C11 | 129.3° | 126.3° |
| C4 | N6 | N7 | 108.1° | 107.3° |
| C33 | N34 | C35 | 120.8° | 121.8° |
| N34 | C33 | H15 | 119.6° | 119.5° |
| C22 | C13 | N12 | 120.1° | 120.5° |
| C22 | C13 | O14 | 119.1° | 119.7° |
| C2 | N3 | C8 | 125.9° | 125.9° |
| N3 | C2 | H4 | 109.2° | 109.4° |
| N3 | C2 | H5 | 109.2° | 109.5° |
| N28 | C29 | C35 | 120.3° | 120.5° |
| C29 | N28 | H19 | 117.5° | 120.0° |
| C29 | C35 | N34 | 122.0° | 120.6° |
| C29 | C35 | CL36 | 119.3° | 119.7° |
| N6 | C11 | N12 | 117.3° | 119.5° |
| C11 | N6 | N7 | 122.6° | 126.4° |
| C11 | N12 | C13 | 123.6° | 121.8° |
| N3 | C8 | N7 | 109.3° | 108.9° |
| N3 | C8 | C9 | 129.3° | 125.5° |
| N6 | N7 | C8 | 108.1° | 108.1° |
| N34 | C35 | CL36 | 118.6° | 119.7° |
| N12 | C13 | O14 | 120.8° | 119.8° |
| C13 | O14 | C15 | 121.8° | 117.0° |
| F19 | C18 | C15 | 108.8° | 109.5° |
| F19 | C18 | F21 | 109.3° | 109.5° |
| F19 | C18 | F20 | 109.3° | 109.4° |
| N7 | C8 | C9 | 121.4° | 125.6° |
| C8 | C9 | O10 | 113.5° | 109.4° |
| C8 | C9 | H16 | 108.4° | 109.4° |
| C8 | C9 | H17 | 108.4° | 109.5° |
| O14 | C15 | C18 | 105.6° | 109.5° |
| O14 | C15 | C17 | 110.0° | 109.5° |
| O14 | C15 | H6 | 110.4° | 109.5° |
| O10 | C9 | H16 | 108.5° | 109.5° |
| O10 | C9 | H17 | 108.5° | 109.5° |
| C9 | O10 | H18 | 109.5° | 114.0° |
| C18 | C15 | C17 | 112.8° | 109.5° |
| C15 | C18 | F21 | 110.3° | 109.5° |
| C15 | C18 | F20 | 108.2° | 109.5° |
| C18 | C15 | H6 | 109.0° | 109.5° |
| C17 | C15 | H6 | 109.0° | 109.5° |
| C15 | C17 | H7 | 109.5° | 109.5° |
| C15 | C17 | H8 | 109.5° | 109.5° |
| C15 | C17 | H9 | 109.5° | 109.5° |
| F21 | C18 | F20 | 110.9° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.4° | 109.4° |
| H11 | C31 | H12 | 109.5° | 109.5° |
| H11 | C31 | H13 | 109.4° | 109.5° |
| H12 | C31 | H13 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C30 | C32 | C29 | 179.8° | 179.8° |
| C31 | C30 | C32 | C33 | 179.1° | 179.7° |
| C31 | C30 | C29 | N28 | 1.5° | 0.0° |
| C31 | C30 | C29 | C35 | 178.4° | 180.0° |
| C30 | C31 | H11 | H12 | 120.0° | 120.0° |
| C30 | C31 | H11 | H13 | 120.0° | 120.0° |
| C30 | C31 | H12 | H13 | 120.0° | 120.0° |
| C31 | C30 | C32 | H14 | 0.9° | 0.3° |
| F25 | C24 | C23 | C11 | 179.1° | 180.0° |
| F25 | C24 | C23 | C22 | 178.5° | 180.0° |
| F25 | C24 | C11 | N6 | 0.5° | 0.0° |
| F25 | C24 | C11 | N12 | 179.3° | 179.8° |
| F25 | C24 | C23 | H10 | 1.5° | 0.0° |
| O5 | C4 | N3 | N6 | 179.1° | 179.8° |
| O5 | C4 | N3 | C2 | 0.3° | 0.2° |
| O5 | C4 | N6 | C11 | 0.7° | 0.2° |
| O5 | C4 | N3 | C8 | 179.6° | 179.7° |
| O5 | C4 | N6 | N7 | 179.8° | 179.8° |
| O27 | C26 | C22 | C23 | 8.5° | 180.0° |
| O27 | C26 | C22 | N28 | 174.7° | 179.9° |
| O27 | C26 | C22 | C13 | 174.8° | 0.2° |
| O27 | C26 | N28 | C29 | 2.8° | 5.0° |
| O27 | C26 | N28 | H19 | 177.2° | 175.0° |
| C30 | C32 | C33 | H14 | 180.0° | 180.0° |
| C30 | C32 | C33 | N34 | 0.3° | 0.1° |
| C32 | C30 | C29 | N28 | 178.3° | 179.7° |
| C32 | C30 | C29 | C35 | 1.3° | 0.2° |
| C32 | C30 | C31 | H11 | 90.1° | 89.8° |
| C32 | C30 | C31 | H12 | 149.9° | 30.3° |
| C32 | C30 | C31 | H13 | 29.9° | 150.2° |
| C30 | C32 | C33 | H15 | 179.7° | 180.0° |
| C33 | C32 | C30 | C29 | 0.7° | 0.0° |
| C32 | C33 | N34 | H15 | 180.0° | 179.9° |
| C32 | C33 | N34 | C35 | 0.6° | 0.2° |
| C30 | C29 | N28 | C26 | 68.4° | 93.1° |
| C30 | C29 | N28 | C35 | 176.9° | 180.0° |
| C30 | C29 | C35 | N34 | 1.1° | 0.5° |
| C30 | C29 | C35 | CL36 | 179.3° | 180.0° |
| C29 | C30 | C31 | H11 | 90.1° | 90.0° |
| C29 | C30 | C31 | H12 | 29.9° | 149.9° |
| C29 | C30 | C31 | H13 | 149.9° | 30.0° |
| C29 | C30 | C32 | H14 | 179.3° | 180.0° |
| C30 | C29 | N28 | H19 | 111.6° | 86.9° |
| C24 | C23 | C22 | H10 | 180.0° | 180.0° |
| C24 | C23 | C22 | C26 | 178.8° | 180.0° |
| C24 | C23 | C22 | C13 | 1.9° | 0.2° |
| C23 | C24 | C11 | N6 | 178.6° | 180.0° |
| C23 | C24 | C11 | N12 | 1.6° | 0.2° |
| C22 | C23 | C24 | C11 | 2.3° | 0.0° |
| C23 | C22 | C26 | C13 | 176.7° | 179.8° |
| C23 | C22 | C26 | N28 | 166.2° | 0.0° |
| C23 | C22 | C13 | N12 | 0.7° | 0.2° |
| C23 | C22 | C13 | O14 | 179.2° | 179.7° |
| C24 | C11 | N6 | C4 | 47.1° | 179.7° |
| C24 | C11 | N6 | N12 | 179.8° | 179.8° |
| C24 | C11 | N6 | N7 | 133.8° | 0.3° |
| C24 | C11 | N12 | C13 | 0.5° | 0.2° |
| C11 | C24 | C23 | H10 | 177.7° | 180.0° |
| C22 | C26 | N28 | C29 | 177.4° | 175.0° |
| C26 | C22 | C13 | N12 | 177.5° | 180.0° |
| C26 | C22 | C13 | O14 | 2.4° | 0.1° |
| C26 | C22 | C23 | H10 | 1.2° | 0.0° |
| C22 | C26 | N28 | H19 | 2.6° | 5.1° |
| N28 | C26 | C22 | C13 | 10.5° | 179.8° |
| C26 | N28 | C29 | H19 | 180.0° | 180.0° |
| C26 | N28 | C29 | C35 | 114.7° | 87.0° |
| C1 | C2 | N3 | C4 | 95.8° | 90.0° |
| C1 | C2 | N3 | H4 | 120.1° | 120.0° |
| C1 | C2 | N3 | H5 | 120.1° | 120.0° |
| C1 | C2 | N3 | C8 | 85.0° | 90.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.6° | 120.1° |
| C4 | N3 | C2 | C8 | 179.2° | 179.9° |
| N3 | C4 | N6 | C11 | 179.8° | 180.0° |
| N3 | C4 | N6 | N7 | 1.1° | 0.0° |
| C4 | N3 | C8 | N7 | 1.0° | 0.1° |
| C4 | N3 | C8 | C9 | 178.4° | 180.0° |
| C4 | N3 | C2 | H4 | 24.3° | 29.9° |
| C4 | N3 | C2 | H5 | 144.1° | 150.0° |
| N6 | C4 | N3 | C2 | 179.4° | 180.0° |
| C4 | N6 | C11 | N7 | 179.1° | 180.0° |
| C4 | N6 | C11 | N12 | 133.1° | 0.0° |
| N6 | C4 | N3 | C8 | 1.3° | 0.0° |
| C4 | N6 | N7 | C8 | 0.5° | 0.1° |
| C33 | N34 | C35 | C29 | 0.1° | 0.5° |
| C33 | N34 | C35 | CL36 | 179.7° | 180.0° |
| N34 | C33 | C32 | H14 | 179.7° | 180.0° |
| C22 | C13 | N12 | C11 | 0.0° | 0.0° |
| C22 | C13 | N12 | O14 | 179.9° | 179.9° |
| C22 | C13 | O14 | C15 | 166.9° | 180.0° |
| C13 | C22 | C23 | H10 | 178.1° | 179.8° |
| C2 | N3 | C8 | N7 | 179.6° | 180.0° |
| C2 | N3 | C8 | C9 | 1.0° | 0.1° |
| N3 | C2 | C1 | H1 | 180.0° | 180.0° |
| N3 | C2 | C1 | H2 | 60.0° | 60.0° |
| N3 | C2 | C1 | H3 | 60.0° | 60.0° |
| N3 | C2 | H4 | H5 | 119.6° | 120.0° |
| N28 | C29 | C35 | N34 | 178.1° | 179.5° |
| N28 | C29 | C35 | CL36 | 2.3° | 0.0° |
| C29 | C35 | N34 | CL36 | 179.6° | 179.5° |
| C35 | C29 | N28 | H19 | 65.2° | 93.1° |
| N6 | C11 | N12 | C13 | 179.7° | 180.0° |
| C11 | N6 | N7 | C8 | 179.7° | 180.0° |
| N12 | C11 | N6 | N7 | 46.0° | 179.9° |
| C11 | N12 | C13 | O14 | 179.9° | 180.0° |
| N3 | C8 | N7 | N6 | 0.3° | 0.1° |
| N3 | C8 | N7 | C9 | 179.5° | 179.9° |
| N3 | C8 | C9 | O10 | 56.2° | 179.9° |
| C8 | N3 | C2 | H4 | 154.9° | 150.0° |
| C8 | N3 | C2 | H5 | 35.2° | 30.0° |
| N3 | C8 | C9 | H16 | 176.8° | 60.1° |
| N3 | C8 | C9 | H17 | 64.4° | 59.9° |
| N6 | N7 | C8 | C9 | 179.1° | 180.0° |
| C35 | N34 | C33 | H15 | 179.4° | 179.7° |
| N12 | C13 | O14 | C15 | 13.0° | 0.1° |
| C13 | O14 | C15 | C18 | 139.7° | 149.9° |
| C13 | O14 | C15 | C17 | 98.3° | 90.0° |
| C13 | O14 | C15 | H6 | 22.0° | 30.0° |
| F19 | C18 | C15 | O14 | 58.6° | 180.0° |
| F19 | C18 | C15 | F21 | 119.9° | 120.0° |
| F19 | C18 | C15 | F20 | 118.6° | 120.0° |
| F19 | C18 | C15 | C17 | 178.8° | 60.0° |
| F19 | C18 | F21 | F20 | 120.5° | 120.0° |
| F19 | C18 | C15 | H6 | 60.0° | 60.0° |
| N7 | C8 | C9 | O10 | 124.4° | 0.0° |
| N7 | C8 | C9 | H16 | 3.8° | 120.0° |
| N7 | C8 | C9 | H17 | 115.0° | 120.0° |
| C8 | C9 | O10 | H16 | 120.6° | 119.9° |
| C8 | C9 | O10 | H17 | 120.6° | 120.0° |
| C8 | C9 | H16 | H17 | 118.1° | 120.0° |
| C8 | C9 | O10 | H18 | 180.0° | 180.0° |
| O14 | C15 | C18 | C17 | 120.2° | 120.0° |
| O14 | C15 | C18 | H6 | 118.6° | 120.0° |
| O14 | C15 | C17 | H6 | 121.1° | 120.0° |
| O14 | C15 | C18 | F21 | 61.3° | 60.0° |
| O14 | C15 | C18 | F20 | 177.2° | 60.0° |
| O14 | C15 | C17 | H7 | 180.0° | 60.0° |
| O14 | C15 | C17 | H8 | 60.0° | 60.0° |
| O14 | C15 | C17 | H9 | 60.0° | 179.9° |
| O10 | C9 | H16 | H17 | 118.2° | 120.1° |
| C18 | C15 | C17 | H6 | 121.2° | 120.0° |
| C15 | C18 | F21 | F20 | 119.9° | 120.0° |
| C18 | C15 | C17 | H7 | 62.4° | 180.0° |
| C18 | C15 | C17 | H8 | 177.6° | 60.0° |
| C18 | C15 | C17 | H9 | 57.7° | 59.9° |
| C17 | C15 | C18 | F21 | 58.9° | 180.0° |
| C17 | C15 | C18 | F20 | 62.6° | 60.0° |
| C15 | C17 | H7 | H8 | 120.0° | 120.0° |
| C15 | C17 | H7 | H9 | 120.0° | 120.0° |
| C15 | C17 | H8 | H9 | 120.0° | 120.0° |
| F21 | C18 | C15 | H6 | 179.9° | 60.0° |
| F20 | C18 | C15 | H6 | 58.6° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.9° | 60.1° |
| H1 | C1 | C2 | H5 | 59.9° | 60.0° |
| H2 | C1 | C2 | H4 | 60.2° | 59.9° |
| H2 | C1 | C2 | H5 | 179.9° | 180.0° |
| H3 | C1 | C2 | H4 | 179.9° | 180.0° |
| H3 | C1 | C2 | H5 | 60.1° | 60.0° |
| H6 | C15 | C17 | H7 | 58.8° | 60.0° |
| H6 | C15 | C17 | H8 | 61.2° | NaN° |
| H6 | C15 | C17 | H9 | 178.9° | 60.1° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H11 | C31 | H12 | H13 | 120.0° | 120.0° |
| H14 | C32 | C33 | H15 | 0.3° | 0.0° |
| H16 | C9 | O10 | H18 | 59.4° | 60.0° |
| H17 | C9 | O10 | H18 | 59.4° | 60.1° |
