IDK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | C3 | sing | 1.81Å | 1.78Å | |
| S | N | sing | 1.66Å | 1.65Å | |
| C18 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N | C4 | sing | 1.40Å | 1.43Å | |
| O | C15 | doub | 1.21Å | 1.23Å | |
| C15 | N1 | sing | 1.35Å | 1.37Å | |
| C2 | C | sing | 1.53Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.47Å | |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C14 | sing | 1.40Å | 1.42Å | |
| C14 | C13 | sing | 1.46Å | 1.48Å | Aromatic |
| C14 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C8 | sing | 1.48Å | 1.49Å | |
| C10 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.47Å | |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O1 | 119.4° | 121.1° |
| O2 | S | C3 | 107.1° | 110.5° |
| O2 | S | N | 106.5° | 104.3° |
| C18 | C17 | C16 | 60.7° | 60.0° |
| C17 | C18 | C16 | 60.6° | 60.0° |
| C17 | C18 | H19 | 119.9° | 117.5° |
| C17 | C18 | H20 | 119.9° | 117.5° |
| C18 | C17 | H21 | 119.9° | 117.5° |
| C18 | C17 | H22 | 119.9° | 117.5° |
| C17 | C16 | C18 | 58.7° | 60.0° |
| C17 | C16 | C15 | 117.8° | 117.5° |
| C17 | C16 | H18 | 116.7° | 117.5° |
| C16 | C17 | H21 | 119.9° | 117.5° |
| C16 | C17 | H22 | 119.9° | 117.5° |
| O1 | S | C3 | 108.3° | 110.5° |
| O1 | S | N | 109.3° | 104.3° |
| C3 | S | N | 105.2° | 104.4° |
| S | C3 | C2 | 108.2° | 109.5° |
| S | C3 | H5 | 109.8° | 109.5° |
| S | C3 | H6 | 109.8° | 109.5° |
| S | N | C4 | 133.2° | 120.0° |
| S | N | H11 | 103.2° | 120.1° |
| C18 | C16 | C15 | 118.8° | 117.5° |
| C18 | C16 | H18 | 116.7° | 117.5° |
| C16 | C18 | H19 | 119.9° | 117.5° |
| C16 | C18 | H20 | 119.9° | 117.5° |
| C16 | C15 | O | 122.2° | 120.0° |
| C16 | C15 | N1 | 114.2° | 120.0° |
| C15 | C16 | H18 | 116.1° | 115.5° |
| C3 | C2 | C | 117.9° | 117.5° |
| C3 | C2 | C1 | 114.9° | 117.5° |
| C3 | C2 | H3 | 116.7° | 115.6° |
| C2 | C3 | H5 | 109.8° | 109.5° |
| C2 | C3 | H6 | 109.8° | 109.4° |
| N | C4 | C9 | 127.2° | 120.1° |
| N | C4 | C5 | 112.1° | 120.0° |
| C4 | N | H11 | 103.3° | 119.9° |
| O | C15 | N1 | 123.6° | 120.0° |
| C15 | N1 | C14 | 131.1° | 120.0° |
| C15 | N1 | H23 | 114.5° | 120.0° |
| C | C2 | C1 | 60.0° | 60.0° |
| C2 | C | C1 | 59.8° | 60.0° |
| C | C2 | H3 | 117.6° | 117.5° |
| C2 | C | H9 | 120.0° | 117.5° |
| C2 | C | H10 | 120.0° | 117.5° |
| C2 | C1 | C | 60.3° | 60.0° |
| C1 | C2 | H3 | 117.8° | 117.4° |
| C2 | C1 | H7 | 119.9° | 117.4° |
| C2 | C1 | H8 | 119.9° | 117.5° |
| C4 | C9 | C8 | 120.8° | 119.8° |
| C9 | C4 | C5 | 119.4° | 120.0° |
| C4 | C9 | H12 | 119.6° | 120.1° |
| C9 | C8 | C10 | 122.1° | 120.1° |
| C9 | C8 | C7 | 118.0° | 119.8° |
| C8 | C9 | H12 | 119.6° | 120.1° |
| C11 | C12 | C13 | 119.8° | 119.9° |
| C12 | C11 | C10 | 121.5° | 120.5° |
| C11 | C12 | H15 | 120.1° | 120.0° |
| C12 | C11 | H16 | 119.3° | 119.8° |
| C12 | C13 | C14 | 135.3° | 133.8° |
| C12 | C13 | C19 | 118.3° | 119.9° |
| C13 | C12 | H15 | 120.1° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.2° |
| C4 | C5 | H1 | 120.0° | 119.9° |
| C11 | C10 | C8 | 122.5° | 119.8° |
| C11 | C10 | C20 | 118.5° | 120.4° |
| C10 | C11 | H16 | 119.3° | 119.7° |
| N1 | C14 | C13 | 129.0° | 126.1° |
| N1 | C14 | N2 | 119.0° | 126.2° |
| C14 | N1 | H23 | 114.4° | 120.0° |
| C13 | C14 | N2 | 111.3° | 107.7° |
| C14 | C13 | C19 | 102.1° | 106.3° |
| C14 | N2 | N3 | 104.3° | 110.1° |
| C13 | C19 | C20 | 121.7° | 119.6° |
| C13 | C19 | N3 | 106.7° | 106.8° |
| C8 | C10 | C20 | 119.0° | 119.8° |
| C10 | C8 | C7 | 119.5° | 120.1° |
| C10 | C20 | C19 | 120.0° | 119.6° |
| C10 | C20 | H14 | 120.0° | 120.2° |
| C8 | C7 | C6 | 121.1° | 120.0° |
| C8 | C7 | H13 | 119.4° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.2° |
| C6 | C5 | H1 | 119.9° | 119.9° |
| C5 | C6 | H2 | 119.8° | 119.9° |
| C | C1 | H7 | 120.0° | 117.5° |
| C | C1 | H8 | 119.9° | 117.5° |
| C1 | C | H9 | 120.0° | 117.5° |
| C1 | C | H10 | 120.0° | 117.5° |
| N2 | N3 | C19 | 112.2° | 109.2° |
| N2 | N3 | H4 | 123.9° | 125.4° |
| C20 | C19 | N3 | 131.4° | 133.6° |
| C19 | C20 | H14 | 120.0° | 120.2° |
| C19 | N3 | H4 | 123.9° | 125.4° |
| C7 | C6 | H2 | 119.7° | 119.9° |
| C6 | C7 | H13 | 119.4° | 120.0° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 115.6° |
| H9 | C | H10 | 109.5° | 115.6° |
| H19 | C18 | H20 | 109.5° | 115.5° |
| H21 | C17 | H22 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O1 | C3 | 122.9° | 131.5° |
| O2 | S | O1 | N | 122.9° | 116.8° |
| O2 | S | C3 | N | 113.1° | 111.6° |
| O2 | S | C3 | C2 | 147.9° | 68.4° |
| O2 | S | N | C4 | 140.0° | 51.0° |
| O2 | S | C3 | H5 | 28.1° | 171.6° |
| O2 | S | C3 | H6 | 92.3° | 51.6° |
| O2 | S | N | H11 | 97.0° | 128.9° |
| C18 | C17 | C16 | H21 | 109.6° | 107.5° |
| C18 | C17 | C16 | H22 | 109.7° | 107.5° |
| C17 | C18 | C16 | H19 | 109.7° | 107.5° |
| C17 | C18 | C16 | H20 | 109.6° | 107.5° |
| C18 | C17 | C16 | C15 | 108.4° | 107.5° |
| C18 | C17 | C16 | H18 | 106.4° | 107.5° |
| C17 | C18 | H19 | H20 | 144.4° | 145.7° |
| C18 | C17 | H21 | H22 | 144.4° | 145.7° |
| C17 | C16 | C15 | H18 | 145.4° | 145.7° |
| C17 | C16 | C15 | O | 48.7° | 68.8° |
| C17 | C16 | C15 | N1 | 131.1° | 111.3° |
| C16 | C17 | H21 | H22 | 144.3° | 145.7° |
| O1 | S | C3 | N | 116.8° | 111.6° |
| O1 | S | C3 | C2 | 17.8° | 68.4° |
| O1 | S | N | C4 | 9.7° | 178.9° |
| O1 | S | C3 | H5 | 102.0° | 51.6° |
| O1 | S | C3 | H6 | 137.6° | 171.6° |
| O1 | S | N | H11 | 132.7° | 1.0° |
| S | C3 | C2 | H5 | 119.8° | 120.0° |
| S | C3 | C2 | H6 | 119.8° | 120.0° |
| C3 | S | N | C4 | 106.5° | 65.0° |
| S | C3 | C2 | C | 152.9° | 175.0° |
| S | C3 | C2 | C1 | 85.2° | 116.4° |
| S | C3 | C2 | H3 | 58.7° | 29.2° |
| S | C3 | H5 | H6 | 120.6° | 120.0° |
| C3 | S | N | H11 | 16.5° | 115.0° |
| N | S | C3 | C2 | 99.0° | 180.0° |
| S | N | C4 | H11 | 123.0° | 180.0° |
| S | N | C4 | C9 | 18.7° | 135.0° |
| S | N | C4 | C5 | 148.1° | 44.9° |
| N | S | C3 | H5 | 141.2° | 60.0° |
| N | S | C3 | H6 | 20.8° | 60.0° |
| C18 | C16 | C15 | H18 | 147.0° | 145.7° |
| C18 | C16 | C15 | O | 18.9° | 0.1° |
| C18 | C16 | C15 | N1 | 161.3° | 179.9° |
| C16 | C18 | H19 | H20 | 144.4° | 145.7° |
| C16 | C15 | O | N1 | 179.7° | 179.9° |
| C16 | C15 | N1 | C14 | 177.5° | 180.0° |
| C15 | C16 | C18 | H19 | 143.6° | 0.0° |
| C15 | C16 | C18 | H20 | 2.9° | 145.0° |
| C15 | C16 | C17 | H21 | 1.2° | 145.0° |
| C15 | C16 | C17 | H22 | 141.9° | 0.0° |
| C16 | C15 | N1 | H23 | 2.5° | 0.0° |
| C3 | C2 | C | C1 | 104.2° | 107.5° |
| C3 | C2 | C | H3 | 148.1° | 145.1° |
| C3 | C2 | C1 | H3 | 143.5° | 145.0° |
| C2 | C3 | H5 | H6 | 120.6° | 120.0° |
| C3 | C2 | C1 | H7 | 0.5° | 0.0° |
| C3 | C2 | C1 | H8 | 141.4° | 145.0° |
| C3 | C2 | C | H9 | 146.4° | 145.1° |
| C3 | C2 | C | H10 | 5.3° | 0.0° |
| N | C4 | C9 | C5 | 166.0° | 180.0° |
| N | C4 | C9 | C8 | 165.0° | 180.0° |
| N | C4 | C5 | C6 | 165.0° | 180.0° |
| N | C4 | C5 | H1 | 15.0° | 0.1° |
| N | C4 | C9 | H12 | 14.9° | 0.0° |
| O | C15 | N1 | C14 | 2.2° | 0.0° |
| O | C15 | C16 | H18 | 165.9° | 145.6° |
| O | C15 | N1 | H23 | 177.8° | 180.0° |
| C15 | N1 | C14 | H23 | 180.0° | 180.0° |
| C15 | N1 | C14 | C13 | 7.3° | 179.9° |
| C15 | N1 | C14 | N2 | 177.3° | 0.3° |
| N1 | C15 | C16 | H18 | 14.3° | 34.4° |
| C | C2 | C1 | H3 | 107.5° | 107.5° |
| C2 | C | C1 | H9 | 109.4° | 107.5° |
| C2 | C | C1 | H10 | 109.4° | 107.5° |
| C | C2 | C3 | H5 | 87.2° | 65.0° |
| C | C2 | C3 | H6 | 33.2° | 55.1° |
| C | C2 | C1 | H7 | 109.5° | 107.5° |
| C | C2 | C1 | H8 | 109.5° | 107.5° |
| C2 | C | H9 | H10 | 144.8° | 145.7° |
| C1 | C2 | C3 | H5 | 155.0° | 3.7° |
| C1 | C2 | C3 | H6 | 34.6° | 123.7° |
| C2 | C1 | H7 | H8 | 144.6° | 145.7° |
| C4 | C9 | C8 | H12 | 180.0° | 180.0° |
| C4 | C9 | C8 | C10 | 170.5° | 179.7° |
| C4 | C9 | C8 | C7 | 1.9° | 0.0° |
| C9 | C4 | C5 | C6 | 3.0° | 0.1° |
| C9 | C4 | C5 | H1 | 177.0° | 179.9° |
| C9 | C4 | N | H11 | 141.7° | 45.0° |
| C8 | C9 | C4 | C5 | 0.9° | 0.0° |
| C9 | C8 | C10 | C11 | 29.5° | 0.3° |
| C9 | C8 | C10 | C7 | 172.3° | 179.7° |
| C9 | C8 | C10 | C20 | 151.1° | 179.7° |
| C9 | C8 | C7 | C6 | 2.8° | 0.0° |
| C9 | C8 | C7 | H13 | 177.3° | 179.9° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 156.1° | 179.9° |
| C11 | C12 | C13 | C19 | 4.2° | 0.1° |
| C12 | C11 | C10 | C8 | 179.0° | 180.0° |
| C12 | C11 | C10 | C20 | 0.4° | 0.0° |
| C13 | C12 | C11 | C10 | 1.9° | 0.1° |
| C12 | C13 | C14 | N1 | 35.1° | 0.1° |
| C12 | C13 | C14 | C19 | 154.9° | 179.9° |
| C12 | C13 | C14 | N2 | 154.3° | 179.8° |
| C12 | C13 | C19 | C20 | 4.3° | 0.1° |
| C12 | C13 | C19 | N3 | 170.6° | 180.0° |
| C13 | C12 | C11 | H16 | 178.1° | 180.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.2° | 0.1° |
| C4 | C5 | C6 | H2 | 177.8° | 180.0° |
| C5 | C4 | N | H11 | 25.1° | 135.0° |
| C5 | C4 | C9 | H12 | 179.1° | 179.9° |
| C11 | C10 | C8 | C20 | 179.4° | 180.0° |
| C11 | C10 | C8 | C7 | 158.1° | 180.0° |
| C11 | C10 | C20 | C19 | 0.3° | 0.0° |
| C11 | C10 | C20 | H14 | 179.7° | 179.9° |
| C10 | C11 | C12 | H15 | 178.1° | 180.0° |
| N1 | C14 | C13 | N2 | 170.7° | 179.7° |
| N1 | C14 | C13 | C19 | 170.0° | 180.0° |
| N1 | C14 | N2 | N3 | 160.5° | 179.9° |
| C13 | C14 | N2 | N3 | 11.2° | 0.4° |
| C14 | C13 | C19 | C20 | 164.5° | 180.0° |
| C14 | C13 | C19 | N3 | 10.4° | 0.1° |
| C14 | C13 | C12 | H15 | 23.9° | 0.1° |
| C13 | C14 | N1 | H23 | 172.7° | 0.1° |
| N2 | C14 | C13 | C19 | 0.7° | 0.3° |
| C14 | N2 | N3 | C19 | 18.7° | 0.4° |
| C14 | N2 | N3 | H4 | 161.3° | 179.8° |
| N2 | C14 | N1 | H23 | 2.7° | 179.7° |
| C13 | C19 | C20 | C10 | 2.0° | 0.1° |
| C13 | C19 | N3 | N2 | 18.7° | 0.2° |
| C13 | C19 | C20 | N3 | 173.5° | 179.9° |
| C13 | C19 | N3 | H4 | 161.3° | 179.9° |
| C13 | C19 | C20 | H14 | 177.9° | 179.9° |
| C19 | C13 | C12 | H15 | 175.8° | 180.0° |
| C8 | C10 | C20 | C19 | 179.1° | 180.0° |
| C10 | C8 | C7 | C6 | 169.9° | 179.7° |
| C10 | C8 | C9 | H12 | 9.5° | 0.3° |
| C10 | C8 | C7 | H13 | 10.1° | 0.2° |
| C8 | C10 | C20 | H14 | 0.9° | 0.0° |
| C8 | C10 | C11 | H16 | 1.0° | 0.0° |
| C20 | C10 | C8 | C7 | 21.3° | 0.0° |
| C10 | C20 | C19 | H14 | 180.0° | 180.0° |
| C10 | C20 | C19 | N3 | 171.4° | 180.0° |
| C20 | C10 | C11 | H16 | 179.6° | 180.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C8 | C7 | C6 | H13 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 179.3° | 180.0° |
| C7 | C8 | C9 | H12 | 178.1° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | H13 | 179.3° | 180.0° |
| C | C1 | H7 | H8 | 144.6° | 145.7° |
| C1 | C | H9 | H10 | 144.9° | 145.6° |
| N2 | N3 | C19 | C20 | 155.5° | 179.8° |
| N2 | N3 | C19 | H4 | 180.0° | 179.8° |
| C20 | C19 | N3 | H4 | 24.5° | 0.0° |
| N3 | C19 | C20 | H14 | 8.6° | 0.0° |
| C7 | C6 | C5 | H1 | 177.8° | 180.0° |
| H1 | C5 | C6 | H2 | 2.2° | 0.1° |
| H2 | C6 | C7 | H13 | 0.7° | 0.1° |
| H3 | C2 | C3 | H5 | 61.1° | 149.3° |
| H3 | C2 | C3 | H6 | 178.5° | 90.7° |
| H3 | C2 | C1 | H7 | 143.0° | 145.0° |
| H3 | C2 | C1 | H8 | 2.0° | 0.0° |
| H3 | C2 | C | H9 | 1.7° | 0.0° |
| H3 | C2 | C | H10 | 142.8° | 145.1° |
| H7 | C1 | C | H9 | 141.1° | 145.0° |
| H7 | C1 | C | H10 | 0.1° | 0.1° |
| H8 | C1 | C | H9 | 0.1° | 0.1° |
| H8 | C1 | C | H10 | 141.1° | 145.0° |
| H15 | C12 | C11 | H16 | 2.0° | 0.1° |
| H18 | C16 | C18 | H19 | 3.3° | 145.0° |
| H18 | C16 | C18 | H20 | 144.0° | 0.0° |
| H18 | C16 | C17 | H21 | 144.0° | 0.0° |
| H18 | C16 | C17 | H22 | 3.3° | 145.0° |
| H19 | C18 | C17 | H21 | 140.7° | 145.1° |
| H19 | C18 | C17 | H22 | 0.0° | 0.0° |
| H20 | C18 | C17 | H21 | 0.0° | 0.0° |
| H20 | C18 | C17 | H22 | 140.7° | 145.0° |
