96D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | S1 | doub | 1.42Å | 1.43Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C8 | sing | 1.76Å | 1.76Å | |
| S1 | O6 | doub | 1.42Å | 1.43Å | |
| S1 | N3 | sing | 1.66Å | 1.64Å | |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O14 | sing | 1.36Å | 1.37Å | |
| F16 | C15 | sing | 1.40Å | 1.36Å | |
| N3 | C4 | sing | 1.35Å | 1.39Å | |
| O14 | C15 | sing | 1.43Å | 1.34Å | |
| C15 | F17 | sing | 1.40Å | 1.35Å | |
| C4 | N2 | sing | 1.35Å | 1.37Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| N2 | C23 | sing | 1.39Å | 1.40Å | |
| C23 | N22 | doub | 1.33Å | 1.34Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| N19 | C20 | sing | 1.33Å | 1.35Å | Aromatic |
| C20 | C24 | sing | 1.43Å | 1.44Å | |
| C24 | N25 | trip | 1.14Å | 1.14Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | S1 | C8 | 108.0° | 106.4° |
| O7 | S1 | O6 | 119.8° | 123.1° |
| O7 | S1 | N3 | 105.4° | 106.4° |
| C10 | C9 | C8 | 119.1° | 120.1° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H2 | 119.6° | 120.0° |
| C10 | C9 | H8 | 120.4° | 119.9° |
| C9 | C8 | S1 | 119.8° | 120.0° |
| C9 | C8 | C13 | 121.0° | 120.0° |
| C8 | C9 | H8 | 120.5° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.0° |
| C11 | C10 | H2 | 119.6° | 120.0° |
| C10 | C11 | H6 | 120.3° | 120.0° |
| C8 | S1 | O6 | 108.2° | 106.4° |
| C8 | S1 | N3 | 106.3° | 107.3° |
| S1 | C8 | C13 | 119.3° | 120.0° |
| O6 | S1 | N3 | 108.3° | 106.4° |
| S1 | N3 | C4 | 128.8° | 120.0° |
| S1 | N3 | H1 | 115.6° | 120.0° |
| C8 | C13 | C12 | 119.0° | 120.0° |
| C8 | C13 | H3 | 120.5° | 120.0° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C11 | C12 | O14 | 112.6° | 120.0° |
| C12 | C11 | H6 | 120.3° | 120.1° |
| C13 | C12 | O14 | 126.8° | 120.1° |
| C12 | C13 | H3 | 120.5° | 120.0° |
| C12 | O14 | C15 | 118.6° | 117.0° |
| F16 | C15 | O14 | 113.4° | 109.5° |
| F16 | C15 | F17 | 115.4° | 109.4° |
| F16 | C15 | H4 | 110.4° | 109.5° |
| N3 | C4 | N2 | 114.8° | 120.0° |
| N3 | C4 | O5 | 121.7° | 120.0° |
| C4 | N3 | H1 | 115.6° | 119.9° |
| O14 | C15 | F17 | 95.6° | 109.4° |
| O14 | C15 | H4 | 110.7° | 109.5° |
| F17 | C15 | H4 | 110.6° | 109.5° |
| N2 | C4 | O5 | 123.5° | 120.0° |
| C4 | N2 | C23 | 130.9° | 120.0° |
| C4 | N2 | H9 | 114.5° | 120.0° |
| N2 | C23 | N22 | 113.5° | 120.0° |
| N2 | C23 | C18 | 125.4° | 120.0° |
| C23 | N2 | H9 | 114.6° | 120.0° |
| N22 | C23 | C18 | 121.2° | 120.1° |
| C23 | N22 | C21 | 117.3° | 120.0° |
| C23 | C18 | N19 | 121.7° | 120.0° |
| C23 | C18 | H7 | 119.2° | 120.0° |
| N22 | C21 | C20 | 121.5° | 120.0° |
| N22 | C21 | H5 | 119.3° | 120.0° |
| C18 | N19 | C20 | 116.2° | 120.0° |
| N19 | C18 | H7 | 119.1° | 120.0° |
| C21 | C20 | N19 | 122.2° | 119.9° |
| C21 | C20 | C24 | 121.1° | 120.0° |
| C20 | C21 | H5 | 119.3° | 120.0° |
| N19 | C20 | C24 | 116.7° | 120.0° |
| C20 | C24 | N25 | 178.3° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | S1 | C8 | C9 | 46.4° | 23.3° |
| O7 | S1 | C8 | O6 | 131.0° | 132.8° |
| O7 | S1 | C8 | N3 | 112.8° | 113.6° |
| O7 | S1 | O6 | N3 | 120.8° | 123.0° |
| O7 | S1 | C8 | C13 | 132.6° | 156.4° |
| O7 | S1 | N3 | C4 | 160.3° | 48.6° |
| O7 | S1 | N3 | H1 | 19.7° | 131.7° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H2 | 180.0° | 180.0° |
| C10 | C9 | C8 | S1 | 179.1° | 179.8° |
| C10 | C9 | C8 | C13 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 1.0° | 0.0° |
| C9 | C10 | C11 | H6 | 179.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C8 | S1 | C13 | 179.0° | 179.7° |
| C9 | C8 | S1 | O6 | 177.4° | 156.2° |
| C9 | C8 | S1 | N3 | 66.4° | 90.3° |
| C9 | C8 | C13 | C12 | 0.4° | 0.0° |
| C8 | C9 | C10 | H2 | 179.4° | 180.0° |
| C9 | C8 | C13 | H3 | 179.6° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | O14 | 179.4° | 180.0° |
| C11 | C10 | C9 | H8 | 179.4° | 180.0° |
| C8 | S1 | O6 | N3 | 114.9° | 114.1° |
| S1 | C8 | C13 | C12 | 179.4° | 179.8° |
| C8 | S1 | N3 | C4 | 85.1° | 65.0° |
| C8 | S1 | N3 | H1 | 94.9° | 114.7° |
| S1 | C8 | C13 | H3 | 0.6° | 0.3° |
| S1 | C8 | C9 | H8 | 0.9° | 0.3° |
| O6 | S1 | C8 | C13 | 1.6° | 23.6° |
| O6 | S1 | N3 | C4 | 31.0° | 178.5° |
| O6 | S1 | N3 | H1 | 149.0° | 1.2° |
| N3 | S1 | C8 | C13 | 114.6° | 90.0° |
| S1 | N3 | C4 | H1 | 180.0° | 179.6° |
| S1 | N3 | C4 | N2 | 179.6° | 179.7° |
| S1 | N3 | C4 | O5 | 1.1° | 0.4° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C8 | C13 | C12 | H3 | 180.0° | 179.9° |
| C8 | C13 | C12 | O14 | 179.9° | 180.0° |
| C13 | C8 | C9 | H8 | 179.9° | 180.0° |
| C11 | C12 | C13 | O14 | 179.9° | 180.0° |
| C11 | C12 | O14 | C15 | 172.1° | 0.0° |
| C12 | C11 | C10 | H2 | 179.0° | 180.0° |
| C11 | C12 | C13 | H3 | 180.0° | 180.0° |
| C13 | C12 | O14 | C15 | 7.8° | 180.0° |
| C13 | C12 | C11 | H6 | 179.3° | 180.0° |
| C12 | O14 | C15 | F16 | 62.8° | 60.0° |
| C12 | O14 | C15 | F17 | 176.4° | 60.0° |
| O14 | C12 | C13 | H3 | 0.1° | 0.0° |
| C12 | O14 | C15 | H4 | 61.9° | 180.0° |
| O14 | C12 | C11 | H6 | 0.6° | 0.0° |
| F16 | C15 | O14 | F17 | 120.7° | 120.0° |
| F16 | C15 | O14 | H4 | 124.7° | 120.0° |
| F16 | C15 | F17 | H4 | 126.2° | 120.0° |
| N3 | C4 | N2 | O5 | 179.3° | 179.9° |
| N3 | C4 | N2 | C23 | 179.3° | 175.0° |
| N3 | C4 | N2 | H9 | 0.7° | 5.0° |
| O14 | C15 | F17 | H4 | 114.6° | 120.0° |
| C4 | N2 | C23 | H9 | 180.0° | 180.0° |
| C4 | N2 | C23 | N22 | 175.9° | 5.3° |
| C4 | N2 | C23 | C18 | 3.5° | 174.9° |
| N2 | C4 | N3 | H1 | 0.3° | 0.1° |
| O5 | C4 | N2 | C23 | 0.0° | 5.2° |
| O5 | C4 | N3 | H1 | 179.0° | 180.0° |
| O5 | C4 | N2 | H9 | 180.0° | 174.8° |
| N2 | C23 | N22 | C18 | 179.4° | 179.8° |
| N2 | C23 | N22 | C21 | 179.9° | 180.0° |
| N2 | C23 | C18 | N19 | 180.0° | 180.0° |
| N2 | C23 | C18 | H7 | 0.0° | 0.0° |
| N22 | C23 | C18 | N19 | 0.6° | 0.2° |
| C23 | N22 | C21 | C20 | 0.1° | 0.0° |
| C23 | N22 | C21 | H5 | 179.9° | 180.0° |
| N22 | C23 | C18 | H7 | 179.4° | 179.8° |
| N22 | C23 | N2 | H9 | 4.2° | 174.7° |
| C18 | C23 | N22 | C21 | 0.4° | 0.2° |
| C23 | C18 | N19 | H7 | 180.0° | 180.0° |
| C23 | C18 | N19 | C20 | 0.4° | 0.0° |
| C18 | C23 | N2 | H9 | 176.4° | 5.1° |
| N22 | C21 | C20 | H5 | 180.0° | 180.0° |
| N22 | C21 | C20 | N19 | 0.0° | 0.3° |
| N22 | C21 | C20 | C24 | 180.0° | 180.0° |
| C18 | N19 | C20 | C21 | 0.1° | 0.2° |
| C18 | N19 | C20 | C24 | 179.8° | 180.0° |
| C21 | C20 | N19 | C24 | 179.9° | 179.7° |
| C21 | C20 | C24 | N25 | 5.8° | 86.2° |
| N19 | C20 | C24 | N25 | 174.2° | 93.6° |
| N19 | C20 | C21 | H5 | 180.0° | 179.7° |
| C20 | N19 | C18 | H7 | 179.6° | 180.0° |
| C24 | C20 | C21 | H5 | 0.0° | 0.0° |
| H2 | C10 | C11 | H6 | 1.0° | 0.1° |
| H2 | C10 | C9 | H8 | 0.6° | 0.0° |
