MVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| F16 | C14 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C30 | sing | 1.53Å | 1.54Å | |
| C28 | C19 | sing | 1.53Å | 1.56Å | |
| C18 | C1 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| F17 | C12 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N5 | doub | 1.29Å | 1.29Å | Aromatic |
| C1 | S2 | sing | 1.76Å | 1.76Å | Aromatic |
| N5 | N4 | sing | 1.26Å | 1.26Å | Aromatic |
| C19 | C21 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| N4 | C3 | doub | 1.30Å | 1.30Å | Aromatic |
| F27 | C23 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| S2 | C3 | sing | 1.76Å | 1.76Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | S7 | sing | 1.76Å | 1.74Å | |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N6 | sing | 1.39Å | 1.37Å | |
| N6 | S7 | sing | 1.66Å | 1.65Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| S7 | O9 | doub | 1.42Å | 1.43Å | |
| S7 | O8 | doub | 1.42Å | 1.42Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C30 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | C30 | 106.3° | 109.5° |
| C29 | C28 | C19 | 110.9° | 109.5° |
| C29 | C28 | H15 | 108.9° | 109.5° |
| C28 | C29 | H16 | 109.5° | 109.4° |
| C28 | C29 | H17 | 109.5° | 109.5° |
| C28 | C29 | H18 | 109.5° | 109.5° |
| F16 | C14 | C13 | 118.7° | 120.0° |
| F16 | C14 | C15 | 121.7° | 120.0° |
| C14 | C13 | C12 | 121.9° | 119.9° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C14 | C13 | H11 | 119.0° | 120.1° |
| C13 | C12 | F17 | 117.8° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | H11 | 119.1° | 120.0° |
| C30 | C28 | C19 | 113.3° | 109.5° |
| C28 | C30 | H7 | 109.5° | 109.5° |
| C28 | C30 | H8 | 109.5° | 109.5° |
| C28 | C30 | H9 | 109.4° | 109.5° |
| C30 | C28 | H15 | 108.7° | 109.5° |
| C28 | C19 | C18 | 110.4° | 109.5° |
| C28 | C19 | C21 | 110.1° | 109.5° |
| C28 | C19 | H5 | 108.9° | 109.5° |
| C19 | C28 | H15 | 108.6° | 109.5° |
| C1 | C18 | C19 | 115.4° | 109.4° |
| C18 | C1 | N5 | 124.8° | 126.1° |
| C18 | C1 | S2 | 125.1° | 126.1° |
| C1 | C18 | H3 | 108.0° | 109.5° |
| C1 | C18 | H4 | 108.0° | 109.5° |
| C18 | C19 | C21 | 108.9° | 109.5° |
| C19 | C18 | H3 | 108.0° | 109.5° |
| C19 | C18 | H4 | 108.0° | 109.5° |
| C18 | C19 | H5 | 109.2° | 109.5° |
| F17 | C12 | C11 | 122.6° | 120.0° |
| C14 | C15 | C10 | 119.0° | 120.0° |
| C14 | C15 | H2 | 120.5° | 120.0° |
| C12 | C11 | C10 | 118.9° | 120.0° |
| C12 | C11 | H1 | 120.6° | 120.0° |
| N5 | C1 | S2 | 110.1° | 107.9° |
| C1 | N5 | N4 | 115.8° | 118.0° |
| C1 | S2 | C3 | 87.4° | 88.9° |
| N5 | N4 | C3 | 118.2° | 117.6° |
| C19 | C21 | C22 | 121.1° | 119.9° |
| C19 | C21 | C26 | 119.7° | 120.0° |
| C21 | C19 | H5 | 109.4° | 109.4° |
| C21 | C22 | C23 | 121.1° | 120.0° |
| C22 | C21 | C26 | 119.2° | 120.0° |
| C21 | C22 | H12 | 119.5° | 120.1° |
| C22 | C23 | F27 | 118.8° | 120.1° |
| C22 | C23 | C24 | 119.2° | 119.9° |
| C23 | C22 | H12 | 119.4° | 120.0° |
| C15 | C10 | C11 | 121.0° | 120.0° |
| C15 | C10 | S7 | 118.8° | 120.0° |
| C10 | C15 | H2 | 120.5° | 120.0° |
| N4 | C3 | S2 | 108.5° | 107.7° |
| N4 | C3 | N6 | 123.8° | 126.1° |
| F27 | C23 | C24 | 122.0° | 120.0° |
| C11 | C10 | S7 | 120.2° | 120.0° |
| C10 | C11 | H1 | 120.6° | 120.0° |
| S2 | C3 | N6 | 127.7° | 126.2° |
| C21 | C26 | C25 | 120.6° | 120.1° |
| C21 | C26 | H14 | 119.7° | 119.9° |
| C10 | S7 | N6 | 98.6° | 107.2° |
| C10 | S7 | O9 | 109.9° | 106.4° |
| C10 | S7 | O8 | 106.4° | 106.4° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H6 | 120.0° | 120.0° |
| C3 | N6 | S7 | 125.6° | 120.0° |
| C3 | N6 | H10 | 105.3° | 120.0° |
| N6 | S7 | O9 | 112.1° | 106.4° |
| N6 | S7 | O8 | 107.6° | 106.4° |
| S7 | N6 | H10 | 105.3° | 120.0° |
| C26 | C25 | C24 | 119.9° | 120.0° |
| C26 | C25 | H13 | 120.0° | 120.0° |
| C25 | C26 | H14 | 119.7° | 120.0° |
| C25 | C24 | H6 | 120.0° | 120.0° |
| C24 | C25 | H13 | 120.1° | 120.0° |
| O9 | S7 | O8 | 120.0° | 123.2° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H7 | C30 | H8 | 109.5° | 109.5° |
| H7 | C30 | H9 | 109.5° | 109.4° |
| H8 | C30 | H9 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H16 | C29 | H18 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | C30 | C19 | 122.1° | 120.0° |
| C29 | C28 | C30 | H15 | 117.1° | 120.0° |
| C29 | C28 | C19 | H15 | 119.6° | 120.0° |
| C29 | C28 | C19 | C18 | 72.6° | 59.7° |
| C29 | C28 | C19 | C21 | 167.2° | 60.3° |
| C29 | C28 | C19 | H5 | 47.2° | 179.7° |
| C29 | C28 | C30 | H7 | 180.0° | 54.7° |
| C29 | C28 | C30 | H8 | 60.0° | 65.3° |
| C29 | C28 | C30 | H9 | 60.0° | 174.7° |
| C28 | C29 | H16 | H17 | 120.0° | 120.0° |
| C28 | C29 | H16 | H18 | 120.0° | 120.0° |
| C28 | C29 | H17 | H18 | 120.0° | 120.1° |
| F16 | C14 | C13 | C15 | 179.3° | 179.7° |
| F16 | C14 | C13 | C12 | 179.8° | 180.0° |
| F16 | C14 | C15 | C10 | 179.6° | 179.7° |
| F16 | C14 | C15 | H2 | 0.4° | 0.2° |
| F16 | C14 | C13 | H11 | 0.2° | 0.2° |
| C14 | C13 | C12 | H11 | 180.0° | 179.7° |
| C14 | C13 | C12 | F17 | 179.6° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | C10 | 0.3° | 0.5° |
| C13 | C14 | C15 | H2 | 179.7° | 180.0° |
| C13 | C12 | F17 | C11 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.3° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H1 | 179.8° | 179.7° |
| C30 | C28 | C19 | H15 | 120.9° | 120.0° |
| C30 | C28 | C19 | C18 | 167.9° | 179.7° |
| C30 | C28 | C19 | C21 | 47.7° | 59.7° |
| C30 | C28 | C19 | H5 | 72.3° | 60.3° |
| C28 | C30 | H7 | H8 | 120.0° | 120.0° |
| C28 | C30 | H7 | H9 | 120.0° | 120.0° |
| C28 | C30 | H8 | H9 | 119.9° | 120.0° |
| C30 | C28 | C29 | H16 | 180.0° | 54.9° |
| C30 | C28 | C29 | H17 | 60.0° | 174.9° |
| C30 | C28 | C29 | H18 | 60.0° | 65.1° |
| C28 | C19 | C18 | C1 | 169.5° | 65.8° |
| C28 | C19 | C18 | C21 | 120.9° | 120.0° |
| C28 | C19 | C18 | H5 | 119.6° | 120.0° |
| C28 | C19 | C21 | H5 | 119.6° | 120.0° |
| C28 | C19 | C21 | C22 | 58.9° | 73.5° |
| C28 | C19 | C21 | C26 | 117.9° | 106.3° |
| C28 | C19 | C18 | H3 | 69.6° | 174.3° |
| C28 | C19 | C18 | H4 | 48.6° | 54.2° |
| C19 | C28 | C30 | H7 | 57.9° | 65.3° |
| C19 | C28 | C30 | H8 | 178.0° | 174.7° |
| C19 | C28 | C30 | H9 | 62.0° | 54.6° |
| C19 | C28 | C29 | H16 | 56.4° | 65.1° |
| C19 | C28 | C29 | H17 | 63.6° | 54.8° |
| C19 | C28 | C29 | H18 | 176.4° | 174.9° |
| C1 | C18 | C19 | H3 | 120.9° | 120.0° |
| C1 | C18 | C19 | H4 | 120.9° | 120.0° |
| C18 | C1 | N5 | S2 | 177.6° | 179.8° |
| C18 | C1 | N5 | N4 | 178.0° | 179.7° |
| C1 | C18 | C19 | C21 | 69.5° | 174.2° |
| C18 | C1 | S2 | C3 | 178.1° | 179.8° |
| C1 | C18 | H3 | H4 | 117.3° | 120.0° |
| C1 | C18 | C19 | H5 | 49.9° | 54.3° |
| C19 | C18 | C1 | N5 | 124.5° | 86.1° |
| C19 | C18 | C1 | S2 | 58.3° | 93.7° |
| C18 | C19 | C21 | H5 | 119.3° | 120.0° |
| C18 | C19 | C21 | C22 | 62.2° | 46.6° |
| C18 | C19 | C21 | C26 | 121.0° | 133.6° |
| C19 | C18 | H3 | H4 | 117.3° | 120.0° |
| C18 | C19 | C28 | H15 | 47.0° | 60.3° |
| F17 | C12 | C11 | C10 | 180.0° | 180.0° |
| F17 | C12 | C11 | H1 | 0.0° | 0.3° |
| F17 | C12 | C13 | H11 | 0.4° | 0.3° |
| C14 | C15 | C10 | H2 | 180.0° | 179.5° |
| C14 | C15 | C10 | C11 | 0.0° | 0.5° |
| C14 | C15 | C10 | S7 | 179.5° | 179.4° |
| C15 | C14 | C13 | H11 | 179.5° | 180.0° |
| C12 | C11 | C10 | C15 | 0.3° | 0.3° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C12 | C11 | C10 | S7 | 179.8° | 179.7° |
| C11 | C12 | C13 | H11 | 179.8° | 179.8° |
| C1 | N5 | N4 | C3 | 0.0° | 0.1° |
| N5 | C1 | S2 | C3 | 0.5° | 0.0° |
| N5 | C1 | C18 | H3 | 3.6° | 153.9° |
| N5 | C1 | C18 | H4 | 114.6° | 33.9° |
| S2 | C1 | N5 | N4 | 0.4° | 0.0° |
| C1 | S2 | C3 | N4 | 0.4° | 0.0° |
| C1 | S2 | C3 | N6 | 177.8° | 180.0° |
| S2 | C1 | C18 | H3 | 179.1° | 26.3° |
| S2 | C1 | C18 | H4 | 62.6° | 146.3° |
| N5 | N4 | C3 | S2 | 0.3° | 0.0° |
| N5 | N4 | C3 | N6 | 177.9° | 180.0° |
| C19 | C21 | C22 | C26 | 176.8° | 179.8° |
| C19 | C21 | C22 | C23 | 178.3° | 180.0° |
| C19 | C21 | C26 | C25 | 178.3° | 180.0° |
| C21 | C19 | C18 | H3 | 51.3° | 54.2° |
| C21 | C19 | C18 | H4 | 169.6° | 65.8° |
| C19 | C21 | C22 | H12 | 1.6° | 0.0° |
| C19 | C21 | C26 | H14 | 1.7° | 0.0° |
| C21 | C19 | C28 | H15 | 73.2° | 179.7° |
| C21 | C22 | C23 | H12 | 180.0° | 179.9° |
| C21 | C22 | C23 | F27 | 179.2° | 179.8° |
| C21 | C22 | C23 | C24 | 1.0° | 0.1° |
| C22 | C21 | C26 | C25 | 1.5° | 0.2° |
| C22 | C21 | C19 | H5 | 178.5° | 166.5° |
| C22 | C21 | C26 | H14 | 178.5° | 179.8° |
| C22 | C23 | F27 | C24 | 179.9° | 179.7° |
| C23 | C22 | C21 | C26 | 1.5° | 0.2° |
| C22 | C23 | C24 | C25 | 0.3° | 0.3° |
| C22 | C23 | C24 | H6 | 179.6° | 179.9° |
| C15 | C10 | C11 | S7 | 179.5° | 180.0° |
| C15 | C10 | S7 | N6 | 44.5° | 90.0° |
| C15 | C10 | S7 | O9 | 161.9° | 23.5° |
| C15 | C10 | S7 | O8 | 66.8° | 156.4° |
| C15 | C10 | C11 | H1 | 179.7° | 180.0° |
| N4 | C3 | S2 | N6 | 177.4° | 180.0° |
| N4 | C3 | N6 | S7 | 172.2° | 0.0° |
| N4 | C3 | N6 | H10 | 50.1° | 180.0° |
| F27 | C23 | C24 | C25 | 179.8° | 180.0° |
| F27 | C23 | C24 | H6 | 0.2° | 0.2° |
| F27 | C23 | C22 | H12 | 0.8° | 0.3° |
| C11 | C10 | S7 | N6 | 136.0° | 90.0° |
| C11 | C10 | S7 | O9 | 18.6° | 156.5° |
| C11 | C10 | S7 | O8 | 112.7° | 23.5° |
| C11 | C10 | C15 | H2 | 179.9° | 180.0° |
| S2 | C3 | N6 | S7 | 4.8° | 180.0° |
| S2 | C3 | N6 | H10 | 127.0° | 0.0° |
| C21 | C26 | C25 | H14 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 0.9° | 0.0° |
| C26 | C21 | C19 | H5 | 1.7° | 13.7° |
| C26 | C21 | C22 | H12 | 178.5° | 179.8° |
| C21 | C26 | C25 | H13 | 179.1° | 179.8° |
| C10 | S7 | N6 | C3 | 83.4° | 65.0° |
| C10 | S7 | N6 | O9 | 115.6° | 113.5° |
| C10 | S7 | N6 | O8 | 110.4° | 113.6° |
| C10 | S7 | O9 | O8 | 123.8° | 123.0° |
| S7 | C10 | C11 | H1 | 0.2° | 0.0° |
| S7 | C10 | C15 | H2 | 0.5° | 0.1° |
| C10 | S7 | N6 | H10 | 38.8° | 115.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.3° |
| C23 | C24 | C25 | H6 | 180.0° | 179.8° |
| C24 | C23 | C22 | H12 | 179.0° | 180.0° |
| C23 | C24 | C25 | H13 | 179.7° | 180.0° |
| C3 | N6 | S7 | H10 | 122.2° | 180.0° |
| C3 | N6 | S7 | O9 | 32.2° | 48.6° |
| C3 | N6 | S7 | O8 | 166.2° | 178.6° |
| N6 | S7 | O9 | O8 | 127.7° | 122.9° |
| C26 | C25 | C24 | H13 | 180.0° | 179.7° |
| C26 | C25 | C24 | H6 | 179.7° | 179.9° |
| C24 | C25 | C26 | H14 | 179.1° | 180.0° |
| O9 | S7 | N6 | H10 | 154.4° | 131.4° |
| O8 | S7 | N6 | H10 | 71.6° | 1.5° |
| H3 | C18 | C19 | H5 | 170.8° | 65.7° |
| H4 | C18 | C19 | H5 | 71.0° | 174.3° |
| H5 | C19 | C28 | H15 | 166.8° | 59.7° |
| H6 | C24 | C25 | H13 | 0.3° | 0.2° |
| H7 | C30 | H8 | H9 | 120.0° | 120.0° |
| H7 | C30 | C28 | H15 | 62.9° | 174.7° |
| H8 | C30 | C28 | H15 | 57.1° | 54.7° |
| H9 | C30 | C28 | H15 | 177.1° | 65.4° |
| H13 | C25 | C26 | H14 | 0.9° | 0.3° |
| H15 | C28 | C29 | H16 | 63.0° | 174.9° |
| H15 | C28 | C29 | H17 | 177.0° | 65.1° |
| H15 | C28 | C29 | H18 | 57.0° | 54.9° |
| H16 | C29 | H17 | H18 | 120.0° | 120.0° |
