7H0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C22 | sing | 1.40Å | 1.33Å | |
| F25 | C22 | sing | 1.40Å | 1.31Å | |
| C22 | F24 | sing | 1.40Å | 1.32Å | |
| C22 | C20 | sing | 1.51Å | 1.46Å | |
| C20 | N21 | doub | 1.31Å | 1.33Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| N21 | N17 | sing | 1.40Å | 1.36Å | Aromatic |
| C19 | C18 | doub | 1.35Å | 1.37Å | Aromatic |
| N17 | C18 | sing | 1.35Å | 1.35Å | Aromatic |
| N17 | C16 | sing | 1.47Å | 1.45Å | |
| C18 | CL2 | sing | 1.74Å | 1.72Å | |
| C16 | C14 | sing | 1.51Å | 1.50Å | |
| N15 | C14 | sing | 1.33Å | 1.37Å | |
| N15 | C9 | doub | 1.32Å | 1.30Å | |
| C14 | C13 | doub | 1.37Å | 1.36Å | |
| C9 | S8 | sing | 1.77Å | 1.73Å | |
| C9 | N10 | sing | 1.36Å | 1.38Å | |
| C13 | C11 | sing | 1.40Å | 1.44Å | |
| S8 | C7 | sing | 1.77Å | 1.72Å | |
| N10 | C11 | sing | 1.37Å | 1.42Å | |
| N10 | C6 | sing | 1.38Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C11 | O12 | doub | 1.22Å | 1.22Å | |
| N3 | C2 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.33Å | |
| C7 | C6 | doub | 1.34Å | 1.35Å | |
| C7 | C27 | sing | 1.51Å | 1.50Å | |
| C6 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C22 | F25 | 107.9° | 109.5° |
| F23 | C22 | F24 | 105.2° | 109.5° |
| F23 | C22 | C20 | 113.3° | 109.4° |
| F25 | C22 | F24 | 107.8° | 109.5° |
| F25 | C22 | C20 | 109.9° | 109.5° |
| F24 | C22 | C20 | 112.4° | 109.5° |
| C22 | C20 | N21 | 120.2° | 125.9° |
| C22 | C20 | C19 | 127.3° | 125.9° |
| N21 | C20 | C19 | 112.4° | 108.2° |
| C20 | N21 | N17 | 104.4° | 108.2° |
| C20 | C19 | C18 | 103.9° | 107.9° |
| C20 | C19 | H11 | 128.1° | 126.1° |
| N21 | N17 | C18 | 111.0° | 108.0° |
| N21 | N17 | C16 | 119.3° | 126.0° |
| C19 | C18 | N17 | 108.2° | 107.7° |
| C19 | C18 | CL2 | 124.5° | 126.1° |
| C18 | C19 | H11 | 128.0° | 126.0° |
| C18 | N17 | C16 | 129.8° | 126.1° |
| N17 | C18 | CL2 | 126.8° | 126.1° |
| N17 | C16 | C14 | 112.4° | 109.5° |
| N17 | C16 | H9 | 108.7° | 109.5° |
| N17 | C16 | H10 | 108.7° | 109.5° |
| C16 | C14 | N15 | 111.7° | 120.3° |
| C16 | C14 | C13 | 126.0° | 120.4° |
| C14 | C16 | H9 | 108.7° | 109.4° |
| C14 | C16 | H10 | 108.7° | 109.4° |
| C14 | N15 | C9 | 116.8° | 121.5° |
| N15 | C14 | C13 | 122.3° | 119.3° |
| N15 | C9 | S8 | 121.7° | 131.2° |
| N15 | C9 | N10 | 126.5° | 122.5° |
| C14 | C13 | C11 | 121.1° | 119.4° |
| C14 | C13 | H1 | 119.5° | 120.3° |
| S8 | C9 | N10 | 111.8° | 106.3° |
| C9 | S8 | C7 | 90.2° | 94.6° |
| C9 | N10 | C11 | 118.6° | 117.5° |
| C9 | N10 | C6 | 112.3° | 115.5° |
| C13 | C11 | N10 | 114.6° | 119.7° |
| C13 | C11 | O12 | 125.6° | 120.2° |
| C11 | C13 | H1 | 119.4° | 120.3° |
| S8 | C7 | C6 | 113.3° | 105.5° |
| S8 | C7 | C27 | 115.6° | 127.3° |
| C11 | N10 | C6 | 129.0° | 127.0° |
| N10 | C11 | O12 | 119.7° | 120.1° |
| N10 | C6 | C7 | 112.3° | 118.2° |
| N10 | C6 | C4 | 123.4° | 120.9° |
| C1 | C2 | N3 | 110.7° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.4° | 109.5° |
| C1 | C2 | H7 | 109.2° | 109.5° |
| C1 | C2 | H8 | 109.1° | 109.5° |
| C2 | N3 | C4 | 123.5° | 120.0° |
| C2 | N3 | H3 | 118.2° | 120.0° |
| N3 | C2 | H7 | 109.2° | 109.4° |
| N3 | C2 | H8 | 109.2° | 109.4° |
| N3 | C4 | C6 | 113.8° | 120.0° |
| N3 | C4 | O5 | 124.7° | 120.0° |
| C4 | N3 | H3 | 118.3° | 120.0° |
| C6 | C7 | C27 | 131.1° | 127.3° |
| C7 | C6 | C4 | 124.1° | 120.9° |
| C7 | C27 | H12 | 109.5° | 109.5° |
| C7 | C27 | H13 | 109.5° | 109.4° |
| C7 | C27 | H14 | 109.5° | 109.5° |
| C6 | C4 | O5 | 121.6° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.4° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.4° | 109.5° |
| H12 | C27 | H14 | 109.5° | 109.5° |
| H13 | C27 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C22 | F25 | F24 | 113.2° | 120.0° |
| F23 | C22 | F25 | C20 | 124.0° | 119.9° |
| F23 | C22 | F24 | C20 | 123.7° | 120.0° |
| F23 | C22 | C20 | N21 | 61.6° | 115.1° |
| F23 | C22 | C20 | C19 | 121.1° | 64.6° |
| F25 | C22 | F24 | C20 | 121.3° | 120.1° |
| F25 | C22 | C20 | N21 | 177.5° | 125.0° |
| F25 | C22 | C20 | C19 | 0.3° | 55.4° |
| F24 | C22 | C20 | N21 | 57.5° | 4.9° |
| F24 | C22 | C20 | C19 | 119.7° | 175.5° |
| C22 | C20 | N21 | C19 | 177.6° | 179.7° |
| C22 | C20 | N21 | N17 | 177.9° | 179.9° |
| C22 | C20 | C19 | C18 | 176.0° | 179.9° |
| C22 | C20 | C19 | H11 | 4.0° | 0.1° |
| N21 | C20 | C19 | C18 | 1.4° | 0.2° |
| C20 | N21 | N17 | C18 | 1.9° | 0.4° |
| C20 | N21 | N17 | C16 | 177.5° | 179.9° |
| N21 | C20 | C19 | H11 | 178.6° | 179.8° |
| C19 | C20 | N21 | N17 | 0.3° | 0.4° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 2.5° | 0.0° |
| C20 | C19 | C18 | CL2 | 169.8° | 179.9° |
| N21 | N17 | C18 | C19 | 2.9° | 0.2° |
| N21 | N17 | C18 | C16 | 179.4° | 179.7° |
| N21 | N17 | C18 | CL2 | 169.2° | 179.7° |
| N21 | N17 | C16 | C14 | 71.2° | 90.3° |
| N21 | N17 | C16 | H9 | 49.2° | 149.7° |
| N21 | N17 | C16 | H10 | 168.3° | 29.7° |
| C19 | C18 | N17 | CL2 | 172.1° | 179.9° |
| C19 | C18 | N17 | C16 | 176.5° | 180.0° |
| C18 | N17 | C16 | C14 | 109.5° | 90.0° |
| C18 | N17 | C16 | H9 | 130.1° | 30.0° |
| C18 | N17 | C16 | H10 | 11.0° | 150.0° |
| N17 | C18 | C19 | H11 | 177.5° | 180.0° |
| C16 | N17 | C18 | CL2 | 11.4° | 0.0° |
| N17 | C16 | C14 | H9 | 120.4° | 120.0° |
| N17 | C16 | C14 | H10 | 120.4° | 120.1° |
| N17 | C16 | C14 | N15 | 151.0° | 85.3° |
| N17 | C16 | C14 | C13 | 30.6° | 95.0° |
| N17 | C16 | H9 | H10 | 118.7° | 120.1° |
| CL2 | C18 | C19 | H11 | 10.2° | 0.1° |
| C16 | C14 | N15 | C13 | 178.4° | 179.7° |
| C16 | C14 | N15 | C9 | 179.8° | 179.8° |
| C16 | C14 | C13 | C11 | 179.6° | 179.7° |
| C16 | C14 | C13 | H1 | 0.4° | 0.3° |
| C14 | C16 | H9 | H10 | 118.7° | 119.9° |
| C14 | N15 | C9 | S8 | 178.1° | 179.9° |
| C14 | N15 | C9 | N10 | 1.1° | 0.0° |
| N15 | C14 | C13 | C11 | 1.4° | 0.0° |
| N15 | C14 | C13 | H1 | 178.6° | 179.9° |
| N15 | C14 | C16 | H9 | 30.5° | 34.7° |
| N15 | C14 | C16 | H10 | 88.6° | 154.7° |
| C9 | N15 | C14 | C13 | 1.3° | 0.0° |
| N15 | C9 | S8 | N10 | 179.3° | 180.0° |
| N15 | C9 | S8 | C7 | 179.0° | 180.0° |
| N15 | C9 | N10 | C11 | 3.4° | 0.0° |
| N15 | C9 | N10 | C6 | 178.1° | 180.0° |
| C14 | C13 | C11 | H1 | 180.0° | 179.9° |
| C14 | C13 | C11 | N10 | 0.8° | 0.0° |
| C14 | C13 | C11 | O12 | 175.4° | 179.9° |
| C13 | C14 | C16 | H9 | 151.1° | 145.0° |
| C13 | C14 | C16 | H10 | 89.8° | 25.0° |
| S8 | C9 | N10 | C11 | 175.9° | 180.0° |
| S8 | C9 | N10 | C6 | 2.6° | 0.0° |
| C9 | S8 | C7 | C6 | 0.3° | 0.0° |
| C9 | S8 | C7 | C27 | 179.6° | 180.0° |
| C9 | N10 | C11 | C13 | 3.0° | 0.0° |
| N10 | C9 | S8 | C7 | 1.7° | 0.0° |
| C9 | N10 | C11 | C6 | 178.2° | 180.0° |
| C9 | N10 | C11 | O12 | 173.5° | 179.9° |
| C9 | N10 | C6 | C7 | 2.4° | 0.0° |
| C9 | N10 | C6 | C4 | 174.0° | 180.0° |
| C13 | C11 | N10 | O12 | 176.5° | 179.9° |
| C13 | C11 | N10 | C6 | 178.8° | 180.0° |
| S8 | C7 | C6 | N10 | 1.1° | 0.0° |
| S8 | C7 | C6 | C27 | 179.2° | 180.0° |
| S8 | C7 | C6 | C4 | 175.2° | 180.0° |
| S8 | C7 | C27 | H12 | 0.0° | 85.2° |
| S8 | C7 | C27 | H13 | 120.0° | 34.8° |
| S8 | C7 | C27 | H14 | 120.0° | 154.8° |
| C11 | N10 | C6 | C7 | 176.0° | 180.0° |
| C11 | N10 | C6 | C4 | 7.7° | 0.1° |
| N10 | C11 | C13 | H1 | 179.2° | 179.9° |
| C6 | N10 | C11 | O12 | 4.7° | 0.0° |
| N10 | C6 | C4 | N3 | 76.1° | 93.6° |
| N10 | C6 | C7 | C4 | 176.3° | 180.0° |
| N10 | C6 | C7 | C27 | 178.1° | 180.0° |
| N10 | C6 | C4 | O5 | 103.6° | 86.7° |
| C1 | C2 | N3 | H7 | 120.2° | 120.0° |
| C1 | C2 | N3 | H8 | 120.2° | 120.0° |
| C1 | C2 | N3 | C4 | 114.8° | 180.0° |
| C1 | C2 | N3 | H3 | 65.2° | 0.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | H7 | H8 | 119.4° | 120.1° |
| O12 | C11 | C13 | H1 | 4.6° | 0.0° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C6 | 170.6° | 175.3° |
| C2 | N3 | C4 | O5 | 9.6° | 5.0° |
| N3 | C2 | C1 | H4 | 180.0° | 180.0° |
| N3 | C2 | C1 | H5 | 60.0° | 60.0° |
| N3 | C2 | C1 | H6 | 60.0° | 60.0° |
| N3 | C2 | H7 | H8 | 119.4° | 120.0° |
| N3 | C4 | C6 | C7 | 99.8° | 86.3° |
| N3 | C4 | C6 | O5 | 179.7° | 179.7° |
| C4 | N3 | C2 | H7 | 125.0° | 60.0° |
| C4 | N3 | C2 | H8 | 5.4° | 60.0° |
| C7 | C6 | C4 | O5 | 80.5° | 93.4° |
| C6 | C7 | C27 | H12 | 179.2° | 94.8° |
| C6 | C7 | C27 | H13 | 59.2° | 145.2° |
| C6 | C7 | C27 | H14 | 60.8° | 25.2° |
| C27 | C7 | C6 | C4 | 5.6° | 0.0° |
| C7 | C27 | H12 | H13 | 120.0° | 120.0° |
| C7 | C27 | H12 | H14 | 120.0° | 120.0° |
| C7 | C27 | H13 | H14 | 120.0° | 120.0° |
| C6 | C4 | N3 | H3 | 9.3° | 4.7° |
| O5 | C4 | N3 | H3 | 170.4° | 175.0° |
| H3 | N3 | C2 | H7 | 55.0° | 120.0° |
| H3 | N3 | C2 | H8 | 174.6° | 120.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H4 | C1 | C2 | H7 | 59.8° | 60.1° |
| H4 | C1 | C2 | H8 | 59.8° | 60.0° |
| H5 | C1 | C2 | H7 | 60.2° | 179.9° |
| H5 | C1 | C2 | H8 | 179.8° | 60.0° |
| H6 | C1 | C2 | H7 | 179.8° | 60.0° |
| H6 | C1 | C2 | H8 | 60.2° | 180.0° |
| H12 | C27 | H13 | H14 | 120.0° | 120.0° |
