6PF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | N1 | sing | 1.66Å | 1.63Å | |
| S | C6 | sing | 1.81Å | 1.75Å | |
| C18 | O5 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| O5 | C17 | sing | 1.43Å | 1.45Å | |
| C19 | N3 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.45Å | Aromatic |
| O | C | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| N3 | C15 | sing | 1.47Å | 1.46Å | |
| C1 | N | doub | 1.32Å | 1.33Å | Aromatic |
| O4 | C14 | doub | 1.21Å | 1.23Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | N2 | sing | 1.35Å | 1.35Å | |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C20 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| N2 | C13 | sing | 1.40Å | 1.42Å | |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C9 | sing | 1.48Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.50Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.49Å | Aromatic |
| C11 | O3 | sing | 1.34Å | 1.42Å | Aromatic |
| C10 | O3 | sing | 1.34Å | 1.42Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O2 | 119.1° | 121.0° |
| O1 | S | N1 | 107.1° | 104.3° |
| O1 | S | C6 | 108.4° | 110.6° |
| O2 | S | N1 | 106.0° | 104.3° |
| O2 | S | C6 | 108.4° | 110.6° |
| N1 | S | C6 | 107.2° | 104.4° |
| S | N1 | C5 | 127.8° | 120.0° |
| S | N1 | H1 | 104.7° | 120.0° |
| S | C6 | H4 | 109.5° | 109.5° |
| S | C6 | H5 | 109.4° | 109.4° |
| S | C6 | H6 | 109.5° | 109.5° |
| O5 | C18 | C19 | 111.7° | 109.3° |
| C18 | O5 | C17 | 111.6° | 113.7° |
| O5 | C18 | H16 | 108.9° | 109.5° |
| O5 | C18 | H17 | 108.9° | 109.5° |
| C18 | C19 | N3 | 109.4° | 109.2° |
| C18 | C19 | H14 | 109.5° | 109.5° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C19 | C18 | H16 | 108.9° | 109.5° |
| C19 | C18 | H17 | 108.9° | 109.5° |
| N1 | C5 | C4 | 118.6° | 120.4° |
| N1 | C5 | C1 | 124.3° | 120.4° |
| C5 | N1 | H1 | 104.7° | 120.0° |
| O5 | C17 | C16 | 112.0° | 109.2° |
| O5 | C17 | H11 | 108.9° | 109.5° |
| O5 | C17 | H12 | 108.8° | 109.5° |
| C19 | N3 | C16 | 109.4° | 110.8° |
| C19 | N3 | C15 | 112.5° | 111.0° |
| N3 | C19 | H14 | 109.5° | 109.5° |
| N3 | C19 | H15 | 109.5° | 109.5° |
| C4 | C5 | C1 | 117.1° | 119.1° |
| C5 | C4 | C3 | 119.8° | 118.3° |
| C5 | C4 | H3 | 120.1° | 120.8° |
| C5 | C1 | O | 114.6° | 119.6° |
| C5 | C1 | N | 123.4° | 120.8° |
| C | O | C1 | 117.8° | 117.0° |
| O | C | H23 | 109.5° | 109.5° |
| O | C | H24 | 109.5° | 109.5° |
| O | C | H25 | 109.5° | 109.4° |
| O | C1 | N | 121.6° | 119.6° |
| C4 | C3 | C7 | 120.2° | 120.5° |
| C4 | C3 | C2 | 117.8° | 119.1° |
| C3 | C4 | H3 | 120.1° | 120.8° |
| C17 | C16 | N3 | 109.1° | 109.3° |
| C16 | C17 | H11 | 108.8° | 109.5° |
| C16 | C17 | H12 | 108.9° | 109.6° |
| C17 | C16 | H18 | 109.6° | 109.5° |
| C17 | C16 | H19 | 109.6° | 109.4° |
| C16 | N3 | C15 | 112.5° | 111.0° |
| N3 | C16 | H18 | 109.6° | 109.6° |
| N3 | C16 | H19 | 109.6° | 109.6° |
| N3 | C15 | C14 | 111.7° | 109.4° |
| N3 | C15 | H9 | 108.9° | 109.4° |
| N3 | C15 | H10 | 108.9° | 109.4° |
| C1 | N | C2 | 117.1° | 121.9° |
| O4 | C14 | C15 | 121.6° | 120.0° |
| O4 | C14 | N2 | 124.1° | 120.0° |
| C15 | C14 | N2 | 114.3° | 119.9° |
| C14 | C15 | H9 | 108.9° | 109.6° |
| C14 | C15 | H10 | 108.9° | 109.5° |
| C14 | N2 | C13 | 129.1° | 120.0° |
| C14 | N2 | H20 | 115.5° | 120.0° |
| C7 | C3 | C2 | 122.0° | 120.4° |
| C3 | C7 | C20 | 121.1° | 118.8° |
| C3 | C7 | C8 | 120.6° | 118.8° |
| C3 | C2 | N | 124.6° | 120.8° |
| C3 | C2 | H22 | 117.7° | 119.6° |
| N | C2 | H22 | 117.7° | 119.7° |
| C7 | C20 | C13 | 120.3° | 121.6° |
| C20 | C7 | C8 | 118.2° | 122.4° |
| C7 | C20 | H13 | 119.8° | 119.2° |
| C20 | C13 | N2 | 124.2° | 120.5° |
| C20 | C13 | C12 | 121.1° | 118.9° |
| C13 | C20 | H13 | 119.8° | 119.2° |
| N2 | C13 | C12 | 114.6° | 120.5° |
| C13 | N2 | H20 | 115.4° | 120.0° |
| C7 | C8 | C9 | 121.3° | 120.0° |
| C7 | C8 | H7 | 119.3° | 120.0° |
| C13 | C12 | C9 | 118.1° | 118.3° |
| C13 | C12 | C11 | 133.3° | 135.9° |
| C8 | C9 | C12 | 120.9° | 118.7° |
| C8 | C9 | C10 | 130.3° | 135.8° |
| C9 | C8 | H7 | 119.3° | 120.0° |
| C9 | C12 | C11 | 108.4° | 105.8° |
| C12 | C9 | C10 | 108.8° | 105.4° |
| C12 | C11 | O3 | 104.9° | 108.9° |
| C12 | C11 | H21 | 127.5° | 125.6° |
| C9 | C10 | O3 | 105.4° | 108.4° |
| C9 | C10 | H8 | 127.3° | 125.8° |
| C11 | O3 | C10 | 111.2° | 111.4° |
| O3 | C11 | H21 | 127.6° | 125.5° |
| O3 | C10 | H8 | 127.3° | 125.8° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H6 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.6° |
| H18 | C16 | H19 | 109.4° | 109.5° |
| H23 | C | H24 | 109.5° | 109.5° |
| H23 | C | H25 | 109.5° | 109.5° |
| H24 | C | H25 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O2 | N1 | 120.7° | 116.7° |
| O1 | S | O2 | C6 | 124.5° | 131.6° |
| O1 | S | N1 | C6 | 116.2° | 116.1° |
| O1 | S | N1 | C5 | 137.3° | 178.9° |
| O1 | S | N1 | H1 | 100.3° | 1.3° |
| O1 | S | C6 | H4 | 180.0° | 51.6° |
| O1 | S | C6 | H5 | 60.0° | 68.4° |
| O1 | S | C6 | H6 | 60.0° | 171.6° |
| O2 | S | N1 | C6 | 115.7° | 116.1° |
| O2 | S | N1 | C5 | 94.6° | 51.1° |
| O2 | S | N1 | H1 | 27.8° | 129.1° |
| O2 | S | C6 | H4 | 49.4° | 171.6° |
| O2 | S | C6 | H5 | 169.4° | 68.4° |
| O2 | S | C6 | H6 | 70.6° | 51.6° |
| S | N1 | C5 | H1 | 122.4° | 179.8° |
| S | N1 | C5 | C4 | 68.6° | 35.2° |
| S | N1 | C5 | C1 | 110.1° | 144.8° |
| N1 | S | C6 | H4 | 64.7° | 60.0° |
| N1 | S | C6 | H5 | 55.3° | 180.0° |
| N1 | S | C6 | H6 | 175.3° | 60.0° |
| C6 | S | N1 | C5 | 21.1° | 65.0° |
| C6 | S | N1 | H1 | 143.5° | 114.8° |
| S | C6 | H4 | H5 | 120.0° | 120.0° |
| S | C6 | H4 | H6 | 120.0° | 120.0° |
| S | C6 | H5 | H6 | 120.0° | 120.0° |
| O5 | C18 | C19 | H16 | 120.3° | 120.0° |
| O5 | C18 | C19 | H17 | 120.4° | 119.9° |
| O5 | C18 | C19 | N3 | 57.1° | 56.8° |
| C18 | O5 | C17 | C16 | 54.2° | 58.7° |
| C18 | O5 | C17 | H11 | 66.2° | 61.3° |
| C18 | O5 | C17 | H12 | 174.6° | 178.7° |
| O5 | C18 | C19 | H14 | 62.9° | 176.8° |
| O5 | C18 | C19 | H15 | 177.1° | 63.1° |
| O5 | C18 | H16 | H17 | 119.0° | 120.2° |
| C19 | C18 | O5 | C17 | 53.9° | 58.7° |
| C18 | C19 | N3 | H14 | 120.0° | 119.9° |
| C18 | C19 | N3 | H15 | 120.0° | 119.9° |
| C18 | C19 | N3 | C16 | 60.3° | 58.6° |
| C18 | C19 | N3 | C15 | 173.9° | 177.6° |
| C18 | C19 | H14 | H15 | 120.0° | 120.2° |
| C19 | C18 | H16 | H17 | 119.0° | 120.0° |
| N1 | C5 | C4 | C1 | 178.8° | 180.0° |
| N1 | C5 | C1 | O | 12.8° | 0.0° |
| N1 | C5 | C4 | C3 | 177.0° | 180.0° |
| N1 | C5 | C1 | N | 174.5° | 179.5° |
| N1 | C5 | C4 | H3 | 3.0° | 0.3° |
| O5 | C17 | C16 | H11 | 120.4° | 119.9° |
| O5 | C17 | C16 | H12 | 120.4° | 120.0° |
| O5 | C17 | C16 | N3 | 57.3° | 56.9° |
| O5 | C17 | H11 | H12 | 118.8° | 120.1° |
| C17 | O5 | C18 | H16 | 174.3° | 61.2° |
| C17 | O5 | C18 | H17 | 66.4° | 178.6° |
| O5 | C17 | C16 | H18 | 177.2° | 63.1° |
| O5 | C17 | C16 | H19 | 62.6° | 176.8° |
| C19 | N3 | C16 | C17 | 60.2° | 58.6° |
| C19 | N3 | C16 | C15 | 125.8° | 123.8° |
| C19 | N3 | C15 | C14 | 116.9° | 66.3° |
| C19 | N3 | C15 | H9 | 122.8° | 173.6° |
| C19 | N3 | C15 | H10 | 3.4° | 53.7° |
| N3 | C19 | H14 | H15 | 120.0° | 120.1° |
| N3 | C19 | C18 | H16 | 177.4° | 63.1° |
| N3 | C19 | C18 | H17 | 63.3° | 176.8° |
| C19 | N3 | C16 | H18 | 179.8° | 61.3° |
| C19 | N3 | C16 | H19 | 59.7° | 178.5° |
| C4 | C5 | C1 | O | 168.5° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C4 | C5 | C1 | N | 4.2° | 0.5° |
| C5 | C4 | C3 | C7 | 177.9° | 179.8° |
| C5 | C4 | C3 | C2 | 1.1° | 0.2° |
| C4 | C5 | N1 | H1 | 53.8° | 145.0° |
| C5 | C1 | O | C | 150.9° | 180.0° |
| C5 | C1 | O | N | 172.9° | 179.5° |
| C1 | C5 | C4 | C3 | 1.8° | 0.0° |
| C5 | C1 | N | C2 | 3.2° | 0.8° |
| C1 | C5 | N1 | H1 | 127.5° | 35.0° |
| C1 | C5 | C4 | H3 | 178.2° | 179.7° |
| C | O | C1 | N | 21.9° | 0.5° |
| O | C | H23 | H24 | 120.0° | 120.0° |
| O | C | H23 | H25 | 120.0° | 120.0° |
| O | C | H24 | H25 | 120.0° | 119.9° |
| O | C1 | N | C2 | 169.0° | 179.7° |
| C1 | O | C | H23 | 180.0° | 60.0° |
| C1 | O | C | H24 | 60.0° | 60.1° |
| C1 | O | C | H25 | 60.0° | 180.0° |
| C4 | C3 | C7 | C2 | 179.0° | 179.9° |
| C4 | C3 | C2 | N | 2.3° | 0.0° |
| C4 | C3 | C7 | C20 | 35.6° | 179.8° |
| C4 | C3 | C7 | C8 | 146.3° | 0.0° |
| C4 | C3 | C2 | H22 | 177.8° | 179.9° |
| C17 | C16 | N3 | H18 | 120.0° | 120.0° |
| C17 | C16 | N3 | H19 | 120.0° | 119.9° |
| C17 | C16 | N3 | C15 | 174.0° | 177.6° |
| C16 | C17 | H11 | H12 | 118.8° | 120.1° |
| C17 | C16 | H18 | H19 | 120.2° | 120.0° |
| C16 | N3 | C15 | C14 | 119.0° | 170.0° |
| C16 | N3 | C15 | H9 | 1.4° | 50.0° |
| C16 | N3 | C15 | H10 | 120.7° | 70.0° |
| N3 | C16 | C17 | H11 | 63.1° | 63.1° |
| N3 | C16 | C17 | H12 | 177.7° | 176.8° |
| C16 | N3 | C19 | H14 | 59.7° | 178.5° |
| C16 | N3 | C19 | H15 | 179.7° | 61.3° |
| N3 | C16 | H18 | H19 | 120.2° | 120.2° |
| N3 | C15 | C14 | O4 | 6.5° | 0.1° |
| N3 | C15 | C14 | H9 | 120.4° | 120.0° |
| N3 | C15 | C14 | H10 | 120.4° | 119.9° |
| N3 | C15 | C14 | N2 | 171.4° | 180.0° |
| N3 | C15 | H9 | H10 | 119.0° | 119.9° |
| C15 | N3 | C19 | H14 | 66.1° | 57.7° |
| C15 | N3 | C19 | H15 | 53.9° | 62.5° |
| C15 | N3 | C16 | H18 | 54.1° | 62.4° |
| C15 | N3 | C16 | H19 | 66.0° | 57.7° |
| C1 | N | C2 | C3 | 0.1° | 0.5° |
| C1 | N | C2 | H22 | 179.9° | 179.4° |
| O4 | C14 | C15 | N2 | 178.0° | 179.9° |
| O4 | C14 | N2 | C13 | 4.5° | 5.4° |
| O4 | C14 | C15 | H9 | 126.9° | 119.9° |
| O4 | C14 | C15 | H10 | 113.8° | 120.0° |
| O4 | C14 | N2 | H20 | 175.6° | 174.5° |
| C15 | C14 | N2 | C13 | 177.6° | 174.5° |
| C14 | C15 | H9 | H10 | 119.0° | 120.1° |
| C15 | C14 | N2 | H20 | 2.3° | 5.6° |
| C14 | N2 | C13 | C20 | 4.8° | 25.0° |
| C14 | N2 | C13 | H20 | 180.0° | 179.9° |
| C14 | N2 | C13 | C12 | 178.6° | 155.1° |
| N2 | C14 | C15 | H9 | 51.1° | 60.0° |
| N2 | C14 | C15 | H10 | 68.2° | 60.1° |
| C7 | C3 | C2 | N | 176.8° | 180.0° |
| C3 | C7 | C20 | C8 | 178.2° | 179.8° |
| C3 | C7 | C20 | C13 | 176.7° | 179.8° |
| C3 | C7 | C8 | C9 | 175.8° | 179.7° |
| C7 | C3 | C4 | H3 | 2.1° | 0.0° |
| C3 | C7 | C8 | H7 | 4.2° | 0.2° |
| C3 | C7 | C20 | H13 | 3.4° | 0.3° |
| C7 | C3 | C2 | H22 | 3.2° | 0.1° |
| C3 | C2 | N | H22 | 180.0° | 179.9° |
| C2 | C3 | C7 | C20 | 145.4° | 0.2° |
| C2 | C3 | C7 | C8 | 32.7° | 180.0° |
| C2 | C3 | C4 | H3 | 178.9° | 180.0° |
| C7 | C20 | C13 | H13 | 180.0° | 180.0° |
| C7 | C20 | C13 | N2 | 174.9° | 180.0° |
| C7 | C20 | C13 | C12 | 1.6° | 0.0° |
| C20 | C7 | C8 | C9 | 2.3° | 0.0° |
| C20 | C7 | C8 | H7 | 177.7° | 180.0° |
| C20 | C13 | N2 | C12 | 176.6° | 179.9° |
| C13 | C20 | C7 | C8 | 1.5° | 0.0° |
| C20 | C13 | C12 | C9 | 3.8° | 0.0° |
| C20 | C13 | C12 | C11 | 169.8° | 180.0° |
| C20 | C13 | N2 | H20 | 175.2° | 155.1° |
| N2 | C13 | C12 | C9 | 172.9° | 180.0° |
| N2 | C13 | C12 | C11 | 13.5° | 0.0° |
| N2 | C13 | C20 | H13 | 5.1° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C12 | 0.1° | 0.0° |
| C7 | C8 | C9 | C10 | 179.7° | 179.9° |
| C8 | C7 | C20 | H13 | 178.5° | 180.0° |
| C13 | C12 | C9 | C8 | 3.0° | 0.0° |
| C13 | C12 | C9 | C11 | 175.1° | 180.0° |
| C13 | C12 | C9 | C10 | 177.2° | 179.9° |
| C13 | C12 | C11 | O3 | 174.7° | 179.9° |
| C12 | C13 | C20 | H13 | 178.4° | 180.0° |
| C12 | C13 | N2 | H20 | 1.4° | 24.8° |
| C13 | C12 | C11 | H21 | 5.3° | 0.0° |
| C8 | C9 | C12 | C10 | 179.8° | 179.9° |
| C8 | C9 | C12 | C11 | 172.1° | 180.0° |
| C8 | C9 | C10 | O3 | 178.6° | 179.9° |
| C8 | C9 | C10 | H8 | 1.4° | 0.1° |
| C9 | C12 | C11 | O3 | 11.2° | 0.1° |
| C12 | C9 | C10 | O3 | 1.2° | 0.0° |
| C12 | C9 | C8 | H7 | 179.9° | 180.0° |
| C12 | C9 | C10 | H8 | 178.8° | 180.0° |
| C9 | C12 | C11 | H21 | 168.7° | 180.0° |
| C11 | C12 | C9 | C10 | 7.7° | 0.1° |
| C12 | C11 | O3 | H21 | 180.0° | 179.9° |
| C12 | C11 | O3 | C10 | 10.7° | 0.1° |
| C9 | C10 | O3 | C11 | 6.2° | 0.1° |
| C9 | C10 | O3 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | H7 | 0.3° | 0.1° |
| C11 | O3 | C10 | H8 | 173.8° | 179.9° |
| C10 | O3 | C11 | H21 | 169.3° | 180.0° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H11 | C17 | C16 | H18 | 56.8° | 176.9° |
| H11 | C17 | C16 | H19 | 177.0° | 56.9° |
| H12 | C17 | C16 | H18 | 62.4° | 56.8° |
| H12 | C17 | C16 | H19 | 57.7° | 63.2° |
| H14 | C19 | C18 | H16 | 57.4° | 56.8° |
| H14 | C19 | C18 | H17 | 176.7° | 63.3° |
| H15 | C19 | C18 | H16 | 62.6° | 177.0° |
| H15 | C19 | C18 | H17 | 56.7° | 56.9° |
| H23 | C | H24 | H25 | 120.0° | 120.0° |
