RDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.43Å | |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | N4 | sing | 1.66Å | 1.63Å | |
| S | C13 | sing | 1.81Å | 1.75Å | |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C9 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| C12 | N4 | sing | 1.40Å | 1.43Å | |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C16 | sing | 1.51Å | 1.51Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C22 | sing | 1.35Å | 1.38Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.47Å | |
| C22 | O4 | doub | 1.22Å | 1.22Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.74Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O3 | 118.7° | 121.0° |
| O2 | S | N4 | 108.3° | 104.3° |
| O2 | S | C13 | 108.6° | 110.6° |
| C11 | C10 | C9 | 120.7° | 119.8° |
| C10 | C11 | C12 | 121.2° | 121.0° |
| C11 | C10 | H4 | 119.7° | 120.0° |
| C10 | C11 | H21 | 119.4° | 119.6° |
| C10 | C9 | C8 | 123.3° | 121.8° |
| C10 | C9 | C15 | 118.9° | 119.5° |
| C9 | C10 | H4 | 119.6° | 120.2° |
| C11 | C12 | N4 | 122.3° | 119.7° |
| C11 | C12 | C14 | 119.7° | 120.7° |
| C12 | C11 | H21 | 119.4° | 119.5° |
| O3 | S | N4 | 105.7° | 104.3° |
| O3 | S | C13 | 108.3° | 110.6° |
| N4 | S | C13 | 106.5° | 104.5° |
| S | N4 | C12 | 128.7° | 120.0° |
| S | N4 | H22 | 104.5° | 120.0° |
| S | C13 | H5 | 109.5° | 109.5° |
| S | C13 | H6 | 109.5° | 109.5° |
| S | C13 | H7 | 109.5° | 109.5° |
| C9 | C8 | N3 | 124.2° | 120.3° |
| C8 | C9 | C15 | 117.8° | 118.7° |
| C9 | C8 | H3 | 117.9° | 119.9° |
| C8 | N3 | C7 | 117.5° | 122.8° |
| N3 | C8 | H3 | 117.9° | 119.8° |
| C9 | C15 | C14 | 118.4° | 119.7° |
| C9 | C15 | C6 | 117.8° | 118.2° |
| N4 | C12 | C14 | 118.0° | 119.6° |
| C12 | N4 | H22 | 104.5° | 120.0° |
| C12 | C14 | C15 | 121.1° | 119.3° |
| C12 | C14 | H20 | 119.5° | 120.3° |
| N3 | C7 | C6 | 124.9° | 121.5° |
| N3 | C7 | H2 | 117.5° | 119.2° |
| C14 | C15 | C6 | 123.7° | 122.1° |
| C15 | C14 | H20 | 119.4° | 120.4° |
| C15 | C6 | C7 | 117.7° | 118.5° |
| C15 | C6 | N2 | 118.3° | 120.8° |
| C7 | C6 | N2 | 123.8° | 120.8° |
| C6 | C7 | H2 | 117.5° | 119.3° |
| C6 | N2 | C5 | 127.2° | 120.0° |
| C6 | N2 | H19 | 116.4° | 120.0° |
| N2 | C5 | C4 | 114.6° | 120.0° |
| N2 | C5 | O1 | 123.1° | 120.0° |
| C5 | N2 | H19 | 116.4° | 120.0° |
| C4 | C5 | O1 | 122.1° | 120.0° |
| C5 | C4 | C3 | 107.7° | 109.4° |
| C5 | C4 | C16 | 109.4° | 109.4° |
| C5 | C4 | H1 | 109.9° | 109.3° |
| C3 | C4 | C16 | 109.7° | 109.9° |
| C4 | C3 | N1 | 110.5° | 111.0° |
| C3 | C4 | H1 | 110.0° | 109.4° |
| C4 | C3 | H17 | 109.2° | 109.2° |
| C4 | C3 | H18 | 109.2° | 109.2° |
| C4 | C16 | C17 | 120.3° | 120.9° |
| C4 | C16 | C21 | 120.5° | 119.2° |
| C16 | C4 | H1 | 110.1° | 109.4° |
| C3 | N1 | C2 | 114.1° | 119.4° |
| C3 | N1 | C22 | 122.6° | 121.2° |
| N1 | C3 | H17 | 109.2° | 109.2° |
| N1 | C3 | H18 | 109.2° | 109.2° |
| O | C1 | N | 122.4° | 120.0° |
| O | C1 | C2 | 120.3° | 120.0° |
| C | N | C1 | 122.4° | 120.0° |
| C | N | H12 | 118.8° | 120.0° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.4° |
| N | C1 | C2 | 117.3° | 120.0° |
| C1 | N | H12 | 118.8° | 120.0° |
| C1 | C2 | N1 | 116.6° | 109.5° |
| C1 | C2 | H10 | 107.7° | 109.4° |
| C1 | C2 | H11 | 107.7° | 109.5° |
| C2 | N1 | C22 | 119.5° | 119.4° |
| N1 | C2 | H10 | 107.7° | 109.5° |
| N1 | C2 | H11 | 107.7° | 109.5° |
| N1 | C22 | C21 | 116.5° | 119.1° |
| N1 | C22 | O4 | 121.9° | 120.4° |
| C17 | C16 | C21 | 119.1° | 119.9° |
| C16 | C17 | C18 | 119.7° | 119.9° |
| C16 | C17 | H8 | 120.1° | 120.0° |
| C16 | C21 | C22 | 120.6° | 118.7° |
| C16 | C21 | C20 | 119.9° | 120.1° |
| C17 | C18 | CL | 119.1° | 119.7° |
| C17 | C18 | C19 | 121.6° | 120.5° |
| C18 | C17 | H8 | 120.1° | 120.1° |
| C21 | C22 | O4 | 121.4° | 120.5° |
| C22 | C21 | C20 | 119.4° | 121.1° |
| C21 | C20 | C19 | 120.4° | 119.6° |
| C21 | C20 | H9 | 119.8° | 120.2° |
| CL | C18 | C19 | 119.3° | 119.8° |
| C18 | C19 | C20 | 119.1° | 120.0° |
| C18 | C19 | H16 | 120.4° | 120.1° |
| C19 | C20 | H9 | 119.8° | 120.2° |
| C20 | C19 | H16 | 120.4° | 119.9° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H5 | C13 | H7 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.4° | 109.4° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O3 | N4 | 121.7° | 116.7° |
| O2 | S | O3 | C13 | 124.4° | 131.5° |
| O2 | S | N4 | C13 | 116.6° | 116.1° |
| O2 | S | N4 | C12 | 48.8° | 176.5° |
| O2 | S | C13 | H5 | 180.0° | 65.0° |
| O2 | S | C13 | H6 | 60.0° | 54.9° |
| O2 | S | C13 | H7 | 60.0° | 175.0° |
| O2 | S | N4 | H22 | 171.3° | 3.5° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | H21 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.1° | 179.9° |
| C11 | C10 | C9 | C15 | 1.0° | 0.0° |
| C10 | C11 | C12 | N4 | 178.4° | 180.0° |
| C10 | C11 | C12 | C14 | 0.8° | 0.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | C15 | 179.9° | 179.9° |
| C10 | C9 | C8 | N3 | 179.4° | 180.0° |
| C10 | C9 | C15 | C14 | 1.6° | 0.0° |
| C10 | C9 | C15 | C6 | 178.1° | 180.0° |
| C10 | C9 | C8 | H3 | 0.6° | 0.0° |
| C9 | C10 | C11 | H21 | 179.8° | 180.0° |
| C11 | C12 | N4 | S | 2.4° | 46.6° |
| C11 | C12 | N4 | C14 | 179.2° | 180.0° |
| C11 | C12 | C14 | C15 | 0.1° | 0.0° |
| C12 | C11 | C10 | H4 | 179.8° | 180.0° |
| C11 | C12 | C14 | H20 | 179.9° | 180.0° |
| C11 | C12 | N4 | H22 | 124.8° | 133.4° |
| O3 | S | N4 | C13 | 115.1° | 116.1° |
| O3 | S | N4 | C12 | 177.1° | 55.7° |
| O3 | S | C13 | H5 | 49.7° | 71.7° |
| O3 | S | C13 | H6 | 169.8° | 168.3° |
| O3 | S | C13 | H7 | 70.2° | 48.3° |
| O3 | S | N4 | H22 | 60.4° | 124.3° |
| S | N4 | C12 | H22 | 122.5° | 180.0° |
| S | N4 | C12 | C14 | 178.4° | 133.4° |
| N4 | S | C13 | H5 | 63.6° | 176.7° |
| N4 | S | C13 | H6 | 56.4° | 56.7° |
| N4 | S | C13 | H7 | 176.4° | 63.3° |
| C13 | S | N4 | C12 | 67.8° | 60.4° |
| S | C13 | H5 | H6 | 120.0° | 120.0° |
| S | C13 | H5 | H7 | 120.0° | 120.1° |
| S | C13 | H6 | H7 | 120.0° | 120.1° |
| C13 | S | N4 | H22 | 54.7° | 119.6° |
| C9 | C8 | N3 | H3 | 180.0° | 180.0° |
| C9 | C8 | N3 | C7 | 0.5° | 0.0° |
| C8 | C9 | C15 | C14 | 178.5° | 179.9° |
| C8 | C9 | C15 | C6 | 1.8° | 0.0° |
| C8 | C9 | C10 | H4 | 0.9° | 0.1° |
| N3 | C8 | C9 | C15 | 0.5° | 0.0° |
| C8 | N3 | C7 | C6 | 0.2° | 0.0° |
| C8 | N3 | C7 | H2 | 179.8° | 180.0° |
| C9 | C15 | C14 | C12 | 1.1° | 0.0° |
| C9 | C15 | C14 | C6 | 179.7° | 179.9° |
| C9 | C15 | C6 | C7 | 2.1° | 0.0° |
| C9 | C15 | C6 | N2 | 172.0° | 180.0° |
| C15 | C9 | C8 | H3 | 179.5° | 180.0° |
| C15 | C9 | C10 | H4 | 179.0° | 180.0° |
| C9 | C15 | C14 | H20 | 178.9° | 180.0° |
| N4 | C12 | C14 | C15 | 179.1° | 180.0° |
| N4 | C12 | C14 | H20 | 0.9° | 0.1° |
| N4 | C12 | C11 | H21 | 1.6° | 0.0° |
| C12 | C14 | C15 | H20 | 180.0° | 179.9° |
| C12 | C14 | C15 | C6 | 178.6° | 180.0° |
| C14 | C12 | C11 | H21 | 179.2° | 180.0° |
| C14 | C12 | N4 | H22 | 56.0° | 46.6° |
| N3 | C7 | C6 | C15 | 1.1° | 0.0° |
| N3 | C7 | C6 | H2 | 180.0° | 180.0° |
| N3 | C7 | C6 | N2 | 172.5° | 180.0° |
| C7 | N3 | C8 | H3 | 179.5° | 180.0° |
| C14 | C15 | C6 | C7 | 178.2° | 179.9° |
| C14 | C15 | C6 | N2 | 7.8° | 0.1° |
| C15 | C6 | C7 | N2 | 173.7° | 180.0° |
| C15 | C6 | N2 | C5 | 92.3° | 155.7° |
| C15 | C6 | C7 | H2 | 178.9° | 180.0° |
| C15 | C6 | N2 | H19 | 87.7° | 24.3° |
| C6 | C15 | C14 | H20 | 1.4° | 0.1° |
| C7 | C6 | N2 | C5 | 81.4° | 24.3° |
| C7 | C6 | N2 | H19 | 98.7° | 155.7° |
| C6 | N2 | C5 | H19 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 174.2° | 174.6° |
| C6 | N2 | C5 | O1 | 2.2° | 5.4° |
| N2 | C6 | C7 | H2 | 7.5° | 0.0° |
| N2 | C5 | C4 | O1 | 176.4° | 180.0° |
| N2 | C5 | C4 | C3 | 90.6° | 174.6° |
| N2 | C5 | C4 | C16 | 150.3° | 64.9° |
| N2 | C5 | C4 | H1 | 29.2° | 54.8° |
| C5 | C4 | C3 | C16 | 118.9° | 120.1° |
| C5 | C4 | C3 | H1 | 119.8° | 119.7° |
| C5 | C4 | C16 | H1 | 120.9° | 119.7° |
| C5 | C4 | C3 | N1 | 69.7° | 69.0° |
| C5 | C4 | C16 | C17 | 91.1° | 93.9° |
| C5 | C4 | C16 | C21 | 85.5° | 86.5° |
| C5 | C4 | C3 | H17 | 50.4° | 170.6° |
| C5 | C4 | C3 | H18 | 170.1° | 51.4° |
| C4 | C5 | N2 | H19 | 5.8° | 5.4° |
| O1 | C5 | C4 | C3 | 85.8° | 5.4° |
| O1 | C5 | C4 | C16 | 33.3° | 115.1° |
| O1 | C5 | C4 | H1 | 154.3° | 125.2° |
| O1 | C5 | N2 | H19 | 177.8° | 174.6° |
| C3 | C4 | C16 | H1 | 121.2° | 120.1° |
| C4 | C3 | N1 | H17 | 120.2° | 120.4° |
| C4 | C3 | N1 | H18 | 120.1° | 120.4° |
| C4 | C3 | N1 | C2 | 158.1° | 142.0° |
| C4 | C3 | N1 | C22 | 44.0° | 37.8° |
| C3 | C4 | C16 | C17 | 151.0° | 146.0° |
| C3 | C4 | C16 | C21 | 32.3° | 33.7° |
| C4 | C3 | H17 | H18 | 119.5° | 119.2° |
| C16 | C4 | C3 | N1 | 49.2° | 51.2° |
| C4 | C16 | C17 | C21 | 176.7° | 179.6° |
| C4 | C16 | C17 | C18 | 174.1° | 180.0° |
| C4 | C16 | C21 | C22 | 4.0° | 0.5° |
| C4 | C16 | C21 | C20 | 173.4° | 179.9° |
| C4 | C16 | C17 | H8 | 5.9° | 0.0° |
| C16 | C4 | C3 | H17 | 169.4° | 69.3° |
| C16 | C4 | C3 | H18 | 70.9° | 171.5° |
| C3 | N1 | C2 | C1 | 112.9° | 85.3° |
| C3 | N1 | C2 | C22 | 158.6° | 179.8° |
| C3 | N1 | C22 | C21 | 14.9° | 2.6° |
| C3 | N1 | C22 | O4 | 170.7° | 177.5° |
| N1 | C3 | C4 | H1 | 170.5° | 171.3° |
| C3 | N1 | C2 | H10 | 126.1° | 154.8° |
| C3 | N1 | C2 | H11 | 8.2° | 34.7° |
| N1 | C3 | H17 | H18 | 119.5° | 119.3° |
| O | C1 | N | C | 3.7° | 0.1° |
| O | C1 | N | C2 | 179.9° | 179.9° |
| O | C1 | C2 | N1 | 177.2° | 5.0° |
| O | C1 | C2 | H10 | 61.8° | 115.0° |
| O | C1 | C2 | H11 | 56.1° | 125.0° |
| O | C1 | N | H12 | 176.3° | 180.0° |
| C | N | C1 | H12 | 180.0° | 179.9° |
| C | N | C1 | C2 | 176.2° | 180.0° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 119.9° |
| N | C1 | C2 | N1 | 2.7° | 174.9° |
| N | C1 | C2 | H10 | 118.3° | 65.1° |
| N | C1 | C2 | H11 | 123.7° | 54.9° |
| C1 | N | C | H13 | 180.0° | 60.1° |
| C1 | N | C | H14 | 60.0° | 60.0° |
| C1 | N | C | H15 | 60.0° | 179.9° |
| C1 | C2 | N1 | H10 | 121.0° | 120.0° |
| C1 | C2 | N1 | H11 | 121.0° | 120.0° |
| C1 | C2 | N1 | C22 | 88.5° | 94.9° |
| C1 | C2 | H10 | H11 | 116.8° | 120.0° |
| C2 | C1 | N | H12 | 3.8° | 0.1° |
| C2 | N1 | C22 | C21 | 171.7° | 177.3° |
| C2 | N1 | C22 | O4 | 13.9° | 2.6° |
| N1 | C2 | H10 | H11 | 116.8° | 120.0° |
| C2 | N1 | C3 | H17 | 37.9° | 97.6° |
| C2 | N1 | C3 | H18 | 81.8° | 21.6° |
| N1 | C22 | C21 | C16 | 6.7° | 18.2° |
| N1 | C22 | C21 | O4 | 174.4° | 179.9° |
| N1 | C22 | C21 | C20 | 176.0° | 162.4° |
| C22 | N1 | C2 | H10 | 32.5° | 25.1° |
| C22 | N1 | C2 | H11 | 150.5° | 145.1° |
| C22 | N1 | C3 | H17 | 164.2° | 82.6° |
| C22 | N1 | C3 | H18 | 76.1° | 158.2° |
| C16 | C17 | C18 | H8 | 180.0° | 179.9° |
| C17 | C16 | C21 | C22 | 179.3° | 179.9° |
| C17 | C16 | C21 | C20 | 3.3° | 0.4° |
| C16 | C17 | C18 | CL | 177.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.6° |
| C17 | C16 | C4 | H1 | 29.8° | 25.8° |
| C21 | C16 | C17 | C18 | 2.6° | 0.4° |
| C16 | C21 | C22 | C20 | 177.3° | 179.4° |
| C16 | C21 | C22 | O4 | 167.7° | 161.7° |
| C16 | C21 | C20 | C19 | 2.0° | 0.6° |
| C21 | C16 | C4 | H1 | 153.5° | 153.8° |
| C21 | C16 | C17 | H8 | 177.4° | 179.7° |
| C16 | C21 | C20 | H9 | 178.0° | 179.8° |
| C17 | C18 | CL | C19 | 178.2° | 179.4° |
| C17 | C18 | C19 | C20 | 0.8° | 0.8° |
| C17 | C18 | C19 | H16 | 179.2° | 179.2° |
| C22 | C21 | C20 | C19 | 179.4° | 179.9° |
| C22 | C21 | C20 | H9 | 0.6° | 0.8° |
| O4 | C22 | C21 | C20 | 9.6° | 17.7° |
| C21 | C20 | C19 | C18 | 0.0° | 0.8° |
| C21 | C20 | C19 | H9 | 180.0° | 179.2° |
| C21 | C20 | C19 | H16 | 180.0° | 179.2° |
| CL | C18 | C19 | C20 | 178.9° | 179.8° |
| CL | C18 | C17 | H8 | 2.5° | 0.1° |
| CL | C18 | C19 | H16 | 1.1° | 0.2° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | H8 | 179.4° | 179.5° |
| C18 | C19 | C20 | H9 | 179.9° | 180.0° |
| H1 | C4 | C3 | H17 | 69.3° | 50.9° |
| H1 | C4 | C3 | H18 | 50.4° | 68.3° |
| H4 | C10 | C11 | H21 | 0.2° | 0.0° |
| H5 | C13 | H6 | H7 | 120.0° | 119.9° |
| H9 | C20 | C19 | H16 | 0.0° | 0.0° |
| H12 | N | C | H13 | 0.0° | 120.0° |
| H12 | N | C | H14 | 120.0° | 119.9° |
| H12 | N | C | H15 | 120.0° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
