61T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | S | sing | 1.66Å | 1.60Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O2 | sing | 1.52Å | 1.56Å | |
| O2 | C | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.49Å | |
| C1 | C18 | sing | 1.54Å | 1.52Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| O4 | C18 | sing | 1.43Å | 1.42Å | |
| C18 | C17 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.55Å | 1.48Å | |
| C17 | C3 | sing | 1.54Å | 1.48Å | |
| C17 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C4 | sing | 1.38Å | 1.46Å | |
| C5 | C4 | doub | 1.37Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.50Å | Aromatic |
| C4 | N4 | sing | 1.37Å | 1.33Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C7 | sing | 1.37Å | 1.33Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C9 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | N2 | sing | 1.34Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.46Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.45Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| F | C16 | sing | 1.40Å | 1.31Å | |
| C14 | S1 | sing | 1.76Å | 1.67Å | |
| F1 | C16 | sing | 1.40Å | 1.33Å | |
| C16 | S1 | sing | 1.81Å | 1.77Å | |
| C16 | F2 | sing | 1.40Å | 1.32Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | S | O | 111.4° | 106.4° |
| N | S | O1 | 104.6° | 106.4° |
| N | S | O2 | 112.2° | 107.2° |
| S | N | H10 | 109.5° | 120.0° |
| S | N | H11 | 109.5° | 120.1° |
| O | S | O1 | 109.7° | 123.2° |
| O | S | O2 | 109.1° | 106.4° |
| O1 | S | O2 | 109.8° | 106.4° |
| S | O2 | C | 121.1° | 114.0° |
| O2 | C | C1 | 109.1° | 109.5° |
| O2 | C | H12 | 109.5° | 109.5° |
| O2 | C | H13 | 109.6° | 109.5° |
| C | C1 | C18 | 106.1° | 110.5° |
| C | C1 | C2 | 109.7° | 110.5° |
| C1 | C | H12 | 109.6° | 109.4° |
| C1 | C | H13 | 109.6° | 109.5° |
| C | C1 | H14 | 109.9° | 110.4° |
| C18 | C1 | C2 | 112.0° | 104.2° |
| C1 | C18 | O4 | 106.1° | 110.1° |
| C1 | C18 | C17 | 104.0° | 106.6° |
| C1 | C18 | H9 | 108.1° | 110.0° |
| C18 | C1 | H14 | 109.6° | 110.4° |
| C1 | C2 | C3 | 101.8° | 102.8° |
| C2 | C1 | H14 | 109.5° | 110.6° |
| C1 | C2 | H15 | 111.4° | 110.8° |
| C1 | C2 | H16 | 111.3° | 110.7° |
| O4 | C18 | C17 | 120.5° | 110.0° |
| C18 | O4 | H2 | 109.5° | 114.0° |
| O4 | C18 | H9 | 109.4° | 110.0° |
| C18 | C17 | C3 | 105.9° | 106.6° |
| C18 | C17 | O3 | 115.8° | 110.0° |
| C18 | C17 | H8 | 107.7° | 110.1° |
| C17 | C18 | H9 | 108.0° | 110.0° |
| C2 | C3 | C17 | 113.0° | 104.2° |
| C2 | C3 | N1 | 116.2° | 110.5° |
| C3 | C2 | H15 | 111.3° | 110.8° |
| C3 | C2 | H16 | 111.4° | 110.7° |
| C2 | C3 | H17 | 101.1° | 110.5° |
| C3 | C17 | O3 | 110.1° | 110.0° |
| C17 | C3 | N1 | 119.7° | 110.5° |
| C3 | C17 | H8 | 108.3° | 110.0° |
| C17 | C3 | H17 | 101.1° | 110.5° |
| C17 | O3 | H1 | 109.5° | 114.0° |
| O3 | C17 | H8 | 108.9° | 110.0° |
| C3 | N1 | C4 | 118.9° | 120.0° |
| N1 | C3 | H17 | 101.4° | 110.5° |
| C3 | N1 | H18 | 107.0° | 120.0° |
| N1 | C4 | C5 | 124.5° | 120.5° |
| N1 | C4 | N4 | 118.6° | 120.5° |
| C4 | N1 | H18 | 107.0° | 120.0° |
| C4 | C5 | C6 | 117.4° | 119.4° |
| C5 | C4 | N4 | 116.9° | 119.0° |
| C4 | C5 | H3 | 121.3° | 120.3° |
| C5 | C6 | N2 | 121.8° | 120.4° |
| C6 | C5 | H3 | 121.3° | 120.3° |
| C5 | C6 | H4 | 119.1° | 119.8° |
| C4 | N4 | N3 | 120.8° | 132.4° |
| C4 | N4 | C7 | 125.2° | 119.7° |
| N3 | N4 | C7 | 114.0° | 107.9° |
| N4 | N3 | C9 | 104.4° | 108.8° |
| N4 | C7 | N2 | 123.1° | 120.5° |
| N4 | C7 | C8 | 106.6° | 107.1° |
| C6 | N2 | C7 | 115.6° | 121.0° |
| N2 | C6 | H4 | 119.1° | 119.8° |
| N3 | C9 | C8 | 107.5° | 108.6° |
| N3 | C9 | C10 | 122.9° | 125.7° |
| N2 | C7 | C8 | 130.3° | 132.3° |
| C7 | C8 | C9 | 107.6° | 107.6° |
| C7 | C8 | H5 | 126.2° | 126.2° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C11 | C12 | C13 | 121.8° | 120.2° |
| C12 | C11 | H19 | 119.8° | 120.0° |
| C11 | C12 | H20 | 119.1° | 119.8° |
| C11 | C10 | C9 | 121.7° | 120.1° |
| C11 | C10 | C15 | 118.0° | 119.9° |
| C10 | C11 | H19 | 119.9° | 120.0° |
| C8 | C9 | C10 | 129.6° | 125.7° |
| C9 | C8 | H5 | 126.2° | 126.2° |
| C9 | C10 | C15 | 120.3° | 120.0° |
| C12 | C13 | C14 | 117.6° | 120.2° |
| C12 | C13 | H6 | 121.2° | 119.9° |
| C13 | C12 | H20 | 119.1° | 119.9° |
| C10 | C15 | C14 | 121.0° | 119.7° |
| C10 | C15 | H7 | 119.5° | 120.1° |
| C13 | C14 | C15 | 121.2° | 120.0° |
| C13 | C14 | S1 | 122.0° | 120.0° |
| C14 | C13 | H6 | 121.2° | 119.9° |
| C15 | C14 | S1 | 116.8° | 120.0° |
| C14 | C15 | H7 | 119.5° | 120.1° |
| F | C16 | F1 | 111.2° | 109.5° |
| F | C16 | S1 | 107.2° | 109.5° |
| F | C16 | F2 | 105.8° | 109.5° |
| C14 | S1 | C16 | 111.3° | 103.0° |
| F1 | C16 | S1 | 111.8° | 109.5° |
| F1 | C16 | F2 | 110.0° | 109.4° |
| S1 | C16 | F2 | 110.7° | 109.5° |
| H10 | N | H11 | 109.4° | 120.0° |
| H12 | C | H13 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | S | O | O1 | 115.4° | 122.9° |
| N | S | O | O2 | 124.4° | 114.1° |
| N | S | O1 | O2 | 120.6° | 114.1° |
| N | S | O2 | C | 60.2° | 75.0° |
| S | N | H10 | H11 | 120.0° | 179.9° |
| O | S | O1 | O2 | 119.8° | 123.0° |
| O | S | O2 | C | 175.8° | 171.5° |
| O | S | N | H10 | 180.0° | 156.4° |
| O | S | N | H11 | 60.0° | 23.5° |
| O1 | S | O2 | C | 55.6° | 38.5° |
| O1 | S | N | H10 | 61.5° | 23.5° |
| O1 | S | N | H11 | 178.5° | 156.4° |
| S | O2 | C | C1 | 156.6° | 180.0° |
| O2 | S | N | H10 | 57.4° | 90.1° |
| O2 | S | N | H11 | 62.6° | 90.0° |
| S | O2 | C | H12 | 83.4° | 60.0° |
| S | O2 | C | H13 | 36.7° | 59.9° |
| O2 | C | C1 | H12 | 119.9° | 120.0° |
| O2 | C | C1 | H13 | 119.9° | 120.1° |
| O2 | C | C1 | C18 | 71.7° | 175.0° |
| O2 | C | C1 | C2 | 167.1° | 70.2° |
| O2 | C | H12 | H13 | 120.2° | 120.0° |
| O2 | C | C1 | H14 | 46.7° | 52.5° |
| C | C1 | C18 | C2 | 119.6° | 118.7° |
| C | C1 | C18 | H14 | 118.6° | 122.5° |
| C | C1 | C2 | H14 | 120.7° | 122.6° |
| C | C1 | C18 | O4 | 116.3° | 98.4° |
| C | C1 | C18 | C17 | 115.7° | 142.3° |
| C | C1 | C2 | C3 | 124.6° | 156.6° |
| C | C1 | C18 | H9 | 1.0° | 23.0° |
| C1 | C | H12 | H13 | 120.2° | 120.0° |
| C | C1 | C2 | H15 | 116.6° | 85.0° |
| C | C1 | C2 | H16 | 5.9° | 38.3° |
| C18 | C1 | C2 | H14 | 121.8° | 118.7° |
| C1 | C18 | O4 | C17 | 117.5° | 117.2° |
| C1 | C18 | O4 | H9 | 116.4° | 121.4° |
| C1 | C18 | C17 | H9 | 114.7° | 119.3° |
| C18 | C1 | C2 | C3 | 7.1° | 37.9° |
| C1 | C18 | C17 | C3 | 13.5° | 0.0° |
| C1 | C18 | C17 | O3 | 135.7° | 119.3° |
| C1 | C18 | O4 | H2 | 180.0° | 178.6° |
| C1 | C18 | C17 | H8 | 102.2° | 119.2° |
| C18 | C1 | C | H12 | 168.3° | 65.0° |
| C18 | C1 | C | H13 | 48.2° | 54.9° |
| C18 | C1 | C2 | H15 | 125.9° | 156.3° |
| C18 | C1 | C2 | H16 | 111.7° | 80.4° |
| C2 | C1 | C18 | O4 | 124.1° | 142.9° |
| C2 | C1 | C18 | C17 | 4.0° | 23.6° |
| C1 | C2 | C3 | H15 | 118.8° | 118.3° |
| C1 | C2 | C3 | H16 | 118.7° | 118.3° |
| C1 | C2 | C3 | C17 | 16.5° | 37.9° |
| C1 | C2 | C3 | N1 | 160.5° | 156.6° |
| C2 | C1 | C18 | H9 | 118.6° | 95.7° |
| C2 | C1 | C | H12 | 47.2° | 49.8° |
| C2 | C1 | C | H13 | 73.0° | 169.7° |
| C1 | C2 | H15 | H16 | 123.6° | 123.3° |
| C1 | C2 | C3 | H17 | 90.8° | 80.7° |
| O4 | C18 | C17 | H9 | 126.7° | 121.4° |
| O4 | C18 | C17 | C3 | 105.1° | 119.3° |
| O4 | C18 | C17 | O3 | 17.1° | 0.0° |
| O4 | C18 | C17 | H8 | 139.2° | 121.4° |
| O4 | C18 | C1 | H14 | 2.3° | 24.1° |
| C18 | C17 | C3 | C2 | 19.7° | 23.6° |
| C18 | C17 | C3 | O3 | 125.8° | 119.3° |
| C18 | C17 | C3 | H8 | 115.3° | 119.3° |
| C18 | C17 | O3 | H8 | 121.5° | 121.5° |
| C18 | C17 | C3 | N1 | 162.3° | 142.3° |
| C18 | C17 | O3 | H1 | 180.0° | 62.8° |
| C17 | C18 | O4 | H2 | 62.5° | 61.4° |
| C17 | C18 | C1 | H14 | 125.7° | 95.2° |
| C18 | C17 | C3 | H17 | 87.6° | 95.1° |
| C2 | C3 | C17 | N1 | 142.6° | 118.7° |
| C2 | C3 | C17 | H17 | 107.3° | 118.6° |
| C2 | C3 | C17 | O3 | 145.5° | 142.9° |
| C2 | C3 | N1 | H17 | 108.6° | 122.6° |
| C2 | C3 | N1 | C4 | 86.4° | 158.7° |
| C2 | C3 | C17 | H8 | 95.6° | 95.8° |
| C3 | C2 | C1 | H14 | 114.6° | 80.8° |
| C3 | C2 | H15 | H16 | 123.6° | 123.3° |
| C2 | C3 | N1 | H18 | 34.9° | 21.2° |
| C3 | C17 | O3 | H8 | 118.5° | 121.3° |
| C17 | C3 | N1 | H17 | 109.9° | 122.6° |
| C17 | C3 | N1 | C4 | 132.1° | 86.4° |
| C3 | C17 | O3 | H1 | 60.0° | 180.0° |
| C3 | C17 | C18 | H9 | 128.2° | 119.3° |
| C17 | C3 | C2 | H15 | 135.3° | 156.2° |
| C17 | C3 | C2 | H16 | 102.2° | 80.4° |
| C17 | C3 | N1 | H18 | 106.6° | 93.6° |
| O3 | C17 | C3 | N1 | 71.9° | 98.4° |
| O3 | C17 | C18 | H9 | 109.6° | 121.4° |
| O3 | C17 | C3 | H17 | 38.2° | 24.2° |
| C3 | N1 | C4 | H18 | 121.3° | 180.0° |
| C3 | N1 | C4 | C5 | 3.9° | 0.0° |
| C3 | N1 | C4 | N4 | 175.7° | 179.9° |
| N1 | C3 | C17 | H8 | 47.0° | 23.0° |
| N1 | C3 | C2 | H15 | 80.7° | 85.0° |
| N1 | C3 | C2 | H16 | 41.8° | 38.3° |
| N1 | C4 | C5 | N4 | 179.6° | 179.9° |
| N1 | C4 | C5 | C6 | 179.7° | 180.0° |
| N1 | C4 | N4 | N3 | 0.7° | 0.1° |
| N1 | C4 | N4 | C7 | 179.6° | 180.0° |
| N1 | C4 | C5 | H3 | 0.3° | 0.3° |
| C4 | N1 | C3 | H17 | 22.2° | 36.2° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C5 | C4 | N4 | N3 | 179.6° | 180.0° |
| C5 | C4 | N4 | C7 | 0.8° | 0.1° |
| C4 | C5 | C6 | N2 | 0.9° | 0.1° |
| C4 | C5 | C6 | H4 | 179.1° | 180.0° |
| C5 | C4 | N1 | H18 | 125.2° | 180.0° |
| C6 | C5 | C4 | N4 | 0.1° | 0.0° |
| C5 | C6 | N2 | H4 | 180.0° | 179.9° |
| C5 | C6 | N2 | C7 | 1.0° | 0.1° |
| C4 | N4 | N3 | C7 | 179.0° | 180.0° |
| C4 | N4 | N3 | C9 | 178.6° | 180.0° |
| C4 | N4 | C7 | N2 | 0.6° | 0.1° |
| C4 | N4 | C7 | C8 | 179.7° | 180.0° |
| N4 | C4 | C5 | H3 | 180.0° | 179.7° |
| N4 | C4 | N1 | H18 | 54.4° | 0.1° |
| N3 | N4 | C7 | N2 | 179.5° | 180.0° |
| N3 | N4 | C7 | C8 | 0.8° | 0.1° |
| N4 | N3 | C9 | C8 | 1.3° | 0.0° |
| N4 | N3 | C9 | C10 | 179.5° | 180.0° |
| N4 | C7 | N2 | C6 | 0.4° | 0.1° |
| C7 | N4 | N3 | C9 | 0.4° | 0.0° |
| N4 | C7 | N2 | C8 | 179.6° | 179.9° |
| N4 | C7 | C8 | C9 | 1.5° | 0.0° |
| N4 | C7 | C8 | H5 | 178.5° | 179.9° |
| C6 | N2 | C7 | C8 | 179.3° | 180.0° |
| N2 | C6 | C5 | H3 | 179.1° | 179.7° |
| N3 | C9 | C8 | C7 | 1.8° | 0.0° |
| N3 | C9 | C10 | C11 | 0.4° | 179.7° |
| N3 | C9 | C8 | C10 | 179.1° | 180.0° |
| N3 | C9 | C10 | C15 | 179.0° | 0.1° |
| N3 | C9 | C8 | H5 | 178.2° | 179.9° |
| N2 | C7 | C8 | C9 | 178.8° | 179.9° |
| C7 | N2 | C6 | H4 | 179.0° | 180.0° |
| N2 | C7 | C8 | H5 | 1.2° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.1° | 180.0° |
| C12 | C11 | C10 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.8° | 180.0° |
| C11 | C12 | C13 | H20 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.3° | 0.3° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C11 | C12 | C13 | H6 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 179.4° | 0.3° |
| C11 | C10 | C9 | C15 | 179.4° | 179.7° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | C10 | C15 | C14 | 0.8° | 0.3° |
| C11 | C10 | C15 | H7 | 179.2° | 179.8° |
| C10 | C11 | C12 | H20 | 180.0° | 180.0° |
| C8 | C9 | C10 | C15 | 0.1° | 179.9° |
| C9 | C10 | C15 | C14 | 179.8° | 180.0° |
| C10 | C9 | C8 | H5 | 0.9° | 0.1° |
| C9 | C10 | C15 | H7 | 0.2° | 0.1° |
| C9 | C10 | C11 | H19 | 0.2° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.7° | 0.2° |
| C12 | C13 | C14 | S1 | 180.0° | 179.8° |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 1.0° | 0.1° |
| C10 | C15 | C14 | H7 | 180.0° | 179.9° |
| C10 | C15 | C14 | S1 | 179.6° | 180.0° |
| C15 | C10 | C11 | H19 | 179.7° | 179.7° |
| C13 | C14 | C15 | S1 | 179.4° | 179.9° |
| C13 | C14 | S1 | C16 | 104.5° | 0.0° |
| C13 | C14 | C15 | H7 | 179.0° | 180.0° |
| C14 | C13 | C12 | H20 | 179.8° | 179.7° |
| C15 | C14 | S1 | C16 | 74.9° | 179.9° |
| C15 | C14 | C13 | H6 | 179.3° | 180.0° |
| F | C16 | S1 | C14 | 57.4° | 180.0° |
| F | C16 | F1 | S1 | 119.7° | 120.1° |
| F | C16 | F1 | F2 | 116.9° | 120.0° |
| F | C16 | S1 | F2 | 115.0° | 120.0° |
| C14 | S1 | C16 | F1 | 64.6° | 60.0° |
| C14 | S1 | C16 | F2 | 172.4° | 60.0° |
| S1 | C14 | C13 | H6 | 0.0° | 0.1° |
| S1 | C14 | C15 | H7 | 0.4° | 0.1° |
| F1 | C16 | S1 | F2 | 123.0° | 119.9° |
| H1 | O3 | C17 | H8 | 58.5° | 58.7° |
| H2 | O4 | C18 | H9 | 63.5° | 60.0° |
| H3 | C5 | C6 | H4 | 0.9° | 0.3° |
| H6 | C13 | C12 | H20 | 0.2° | 0.1° |
| H8 | C17 | C18 | H9 | 12.5° | 0.0° |
| H8 | C17 | C3 | H17 | 157.1° | 145.6° |
| H9 | C18 | C1 | H14 | 119.6° | 145.5° |
| H12 | C | C1 | H14 | 73.3° | 172.5° |
| H13 | C | C1 | H14 | 166.6° | 67.6° |
| H14 | C1 | C2 | H15 | 4.1° | 37.6° |
| H14 | C1 | C2 | H16 | 126.6° | 160.9° |
| H15 | C2 | C3 | H17 | 28.0° | 37.6° |
| H16 | C2 | C3 | H17 | 150.5° | 161.0° |
| H17 | C3 | N1 | H18 | 143.5° | 143.8° |
| H19 | C11 | C12 | H20 | 0.0° | 0.0° |
