RG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.44Å | |
| C15 | S | sing | 1.81Å | 1.75Å | |
| S | C11 | sing | 1.76Å | 1.77Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.43Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| 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 | |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N1 | C22 | sing | 1.35Å | 1.37Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| CL | C18 | sing | 1.74Å | 1.74Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.47Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | O4 | doub | 1.22Å | 1.22Å | |
| C19 | C20 | 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 | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | C15 | 108.7° | 110.5° |
| O3 | S | C11 | 108.3° | 104.3° |
| O3 | S | O2 | 117.9° | 121.0° |
| C15 | S | C11 | 104.7° | 104.5° |
| C15 | S | O2 | 108.5° | 110.6° |
| S | C15 | H6 | 109.5° | 109.5° |
| S | C15 | H7 | 109.5° | 109.4° |
| S | C15 | H8 | 109.4° | 109.4° |
| C11 | S | O2 | 108.1° | 104.3° |
| S | C11 | C10 | 119.0° | 119.5° |
| S | C11 | C12 | 119.3° | 119.5° |
| C11 | C10 | C9 | 119.9° | 119.6° |
| C10 | C11 | C12 | 121.6° | 121.0° |
| C11 | C10 | H4 | 120.1° | 120.2° |
| C10 | C9 | C8 | 123.3° | 122.1° |
| C10 | C9 | C14 | 119.0° | 119.3° |
| C9 | C10 | H4 | 120.0° | 120.2° |
| C11 | C12 | C13 | 119.9° | 121.0° |
| C11 | C12 | H21 | 120.0° | 119.5° |
| C9 | C8 | N3 | 124.2° | 120.2° |
| C8 | C9 | C14 | 117.6° | 118.7° |
| C9 | C8 | H3 | 117.9° | 119.9° |
| C8 | N3 | C7 | 117.5° | 122.9° |
| N3 | C8 | H3 | 117.9° | 119.9° |
| C9 | C14 | C13 | 118.2° | 119.6° |
| C9 | C14 | C6 | 118.2° | 118.2° |
| N3 | C7 | C6 | 125.2° | 121.6° |
| N3 | C7 | H2 | 117.4° | 119.2° |
| C12 | C13 | C14 | 121.4° | 119.5° |
| C12 | C13 | H5 | 119.3° | 120.2° |
| C13 | C12 | H21 | 120.1° | 119.5° |
| C13 | C14 | C6 | 123.6° | 122.2° |
| C14 | C13 | H5 | 119.3° | 120.2° |
| C14 | C6 | C7 | 117.2° | 118.4° |
| C14 | C6 | N2 | 118.1° | 120.8° |
| C7 | C6 | N2 | 124.6° | 120.8° |
| C6 | C7 | H2 | 117.4° | 119.2° |
| C6 | N2 | C5 | 128.1° | 120.0° |
| C6 | N2 | H20 | 116.0° | 120.0° |
| N2 | C5 | C4 | 115.0° | 120.0° |
| N2 | C5 | O1 | 122.9° | 120.0° |
| C5 | N2 | H20 | 116.0° | 120.0° |
| C4 | C5 | O1 | 122.1° | 120.0° |
| C5 | C4 | C3 | 108.5° | 109.4° |
| C5 | C4 | C16 | 108.6° | 109.4° |
| C5 | C4 | H1 | 109.9° | 109.3° |
| C3 | C4 | C16 | 109.6° | 110.0° |
| C4 | C3 | N1 | 111.0° | 111.0° |
| C3 | C4 | H1 | 110.0° | 109.4° |
| C4 | C3 | H18 | 109.1° | 109.2° |
| C4 | C3 | H19 | 109.1° | 109.2° |
| C4 | C16 | C17 | 120.4° | 120.9° |
| C4 | C16 | C21 | 120.5° | 119.2° |
| C16 | C4 | H1 | 110.2° | 109.4° |
| C3 | N1 | C2 | 115.7° | 119.4° |
| C3 | N1 | C22 | 123.5° | 121.2° |
| N1 | C3 | H18 | 109.1° | 109.1° |
| N1 | C3 | H19 | 109.1° | 109.1° |
| C | N | C1 | 122.2° | 120.0° |
| C | N | H13 | 118.9° | 120.0° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.4° | 109.5° |
| N | C | H16 | 109.5° | 109.5° |
| N | C1 | C2 | 117.3° | 120.0° |
| N | C1 | O | 122.2° | 120.0° |
| C1 | N | H13 | 118.9° | 120.0° |
| C17 | C16 | C21 | 118.9° | 119.8° |
| C16 | C17 | C18 | 119.6° | 119.9° |
| C16 | C17 | H9 | 120.2° | 120.1° |
| C16 | C21 | C22 | 120.6° | 118.7° |
| C16 | C21 | C20 | 120.1° | 120.2° |
| C17 | C18 | CL | 119.2° | 119.8° |
| C17 | C18 | C19 | 121.8° | 120.4° |
| C18 | C17 | H9 | 120.2° | 120.0° |
| N1 | C2 | C1 | 118.3° | 109.5° |
| C2 | N1 | C22 | 119.9° | 119.4° |
| N1 | C2 | H11 | 107.2° | 109.5° |
| N1 | C2 | H12 | 107.2° | 109.5° |
| C2 | C1 | O | 120.4° | 120.0° |
| C1 | C2 | H11 | 107.2° | 109.5° |
| C1 | C2 | H12 | 107.2° | 109.4° |
| N1 | C22 | C21 | 116.4° | 119.1° |
| N1 | C22 | O4 | 122.0° | 120.5° |
| CL | C18 | C19 | 119.0° | 119.7° |
| C18 | C19 | C20 | 119.1° | 120.1° |
| C18 | C19 | H17 | 120.4° | 120.0° |
| C22 | C21 | C20 | 118.9° | 121.2° |
| C21 | C22 | O4 | 121.1° | 120.4° |
| C21 | C20 | C19 | 120.5° | 119.6° |
| C21 | C20 | H10 | 119.8° | 120.2° |
| C19 | C20 | H10 | 119.8° | 120.2° |
| C20 | C19 | H17 | 120.5° | 119.9° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | C15 | C11 | 115.5° | 111.6° |
| O3 | S | C15 | O2 | 129.3° | 136.7° |
| O3 | S | C11 | O2 | 128.7° | 127.9° |
| O3 | S | C11 | C10 | 25.3° | 154.0° |
| O3 | S | C11 | C12 | 159.2° | 26.1° |
| O3 | S | C15 | H6 | 180.0° | 51.6° |
| O3 | S | C15 | H7 | 60.0° | 68.4° |
| O3 | S | C15 | H8 | 60.0° | 171.7° |
| C15 | S | C11 | O2 | 115.5° | 116.1° |
| C15 | S | C11 | C10 | 141.1° | 90.0° |
| C15 | S | C11 | C12 | 43.4° | 89.9° |
| S | C15 | H6 | H7 | 120.0° | 120.0° |
| S | C15 | H6 | H8 | 120.0° | 120.0° |
| S | C15 | H7 | H8 | 120.0° | 119.9° |
| S | C11 | C10 | C12 | 175.4° | 179.9° |
| S | C11 | C10 | C9 | 175.1° | 180.0° |
| S | C11 | C12 | C13 | 173.9° | 180.0° |
| S | C11 | C10 | H4 | 4.9° | 0.0° |
| C11 | S | C15 | H6 | 64.5° | 60.0° |
| C11 | S | C15 | H7 | 175.5° | 180.0° |
| C11 | S | C15 | H8 | 55.6° | 60.1° |
| S | C11 | C12 | H21 | 6.1° | 0.0° |
| O2 | S | C11 | C10 | 103.4° | 26.1° |
| O2 | S | C11 | C12 | 72.1° | 154.0° |
| O2 | S | C15 | H6 | 50.7° | 171.6° |
| O2 | S | C15 | H7 | 69.3° | 68.4° |
| O2 | S | C15 | H8 | 170.8° | 51.6° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 177.6° | 180.0° |
| C11 | C10 | C9 | C14 | 1.1° | 0.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C10 | C11 | C12 | H21 | 178.6° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C9 | C8 | C14 | 178.8° | 180.0° |
| C10 | C9 | C8 | N3 | 179.1° | 180.0° |
| C10 | C9 | C14 | C13 | 1.5° | 0.0° |
| C10 | C9 | C14 | C6 | 179.2° | 180.0° |
| C10 | C9 | C8 | H3 | 0.9° | 0.0° |
| C11 | C12 | C13 | H21 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C11 | C10 | H4 | 179.7° | 180.0° |
| C11 | C12 | C13 | H5 | 179.0° | 180.0° |
| C9 | C8 | N3 | H3 | 180.0° | 180.0° |
| C9 | C8 | N3 | C7 | 1.0° | 0.0° |
| C8 | C9 | C14 | C13 | 177.4° | 180.0° |
| C8 | C9 | C14 | C6 | 2.0° | 0.0° |
| C8 | C9 | C10 | H4 | 2.4° | 0.0° |
| N3 | C8 | C9 | C14 | 0.3° | 0.1° |
| C8 | N3 | C7 | C6 | 0.5° | 0.0° |
| C8 | N3 | C7 | H2 | 179.5° | 180.0° |
| C9 | C14 | C13 | C12 | 0.4° | 0.0° |
| C9 | C14 | C13 | C6 | 179.3° | 180.0° |
| C9 | C14 | C6 | C7 | 2.4° | 0.0° |
| C9 | C14 | C6 | N2 | 174.3° | 180.0° |
| C14 | C9 | C8 | H3 | 179.7° | 180.0° |
| C14 | C9 | C10 | H4 | 178.9° | 180.0° |
| C9 | C14 | C13 | H5 | 179.6° | 179.9° |
| N3 | C7 | C6 | C14 | 1.2° | 0.1° |
| N3 | C7 | C6 | H2 | 180.0° | 179.9° |
| N3 | C7 | C6 | N2 | 175.2° | 180.0° |
| C7 | N3 | C8 | H3 | 179.0° | 180.0° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C6 | 179.7° | 180.0° |
| C13 | C14 | C6 | C7 | 176.9° | 179.9° |
| C13 | C14 | C6 | N2 | 6.4° | 0.0° |
| C14 | C13 | C12 | H21 | 179.0° | 180.0° |
| C14 | C6 | C7 | N2 | 176.4° | 179.9° |
| C14 | C6 | N2 | C5 | 85.4° | 155.2° |
| C14 | C6 | C7 | H2 | 178.8° | 180.0° |
| C6 | C14 | C13 | H5 | 0.3° | 0.0° |
| C14 | C6 | N2 | H20 | 94.6° | 24.8° |
| C7 | C6 | N2 | C5 | 91.0° | 24.9° |
| C7 | C6 | N2 | H20 | 89.0° | 155.2° |
| C6 | N2 | C5 | H20 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 176.4° | 174.5° |
| C6 | N2 | C5 | O1 | 1.2° | 5.5° |
| N2 | C6 | C7 | H2 | 4.8° | 0.1° |
| N2 | C5 | C4 | O1 | 177.6° | 180.0° |
| N2 | C5 | C4 | C3 | 97.9° | 174.8° |
| N2 | C5 | C4 | C16 | 143.0° | 64.6° |
| N2 | C5 | C4 | H1 | 22.4° | 55.1° |
| C5 | C4 | C3 | C16 | 118.4° | 120.2° |
| C5 | C4 | C3 | H1 | 120.3° | 119.6° |
| C5 | C4 | C16 | H1 | 120.5° | 119.7° |
| C5 | C4 | C3 | N1 | 70.4° | 69.1° |
| C5 | C4 | C16 | C17 | 87.8° | 93.8° |
| C5 | C4 | C16 | C21 | 86.6° | 86.5° |
| C5 | C4 | C3 | H18 | 49.8° | 170.6° |
| C5 | C4 | C3 | H19 | 169.4° | 51.3° |
| C4 | C5 | N2 | H20 | 3.6° | 5.6° |
| O1 | C5 | C4 | C3 | 79.7° | 5.2° |
| O1 | C5 | C4 | C16 | 39.4° | 115.4° |
| O1 | C5 | C4 | H1 | 160.0° | 124.9° |
| O1 | C5 | N2 | H20 | 178.9° | 174.4° |
| C3 | C4 | C16 | H1 | 121.2° | 120.2° |
| C4 | C3 | N1 | H18 | 120.2° | 120.4° |
| C4 | C3 | N1 | H19 | 120.2° | 120.4° |
| C3 | C4 | C16 | C17 | 153.9° | 146.0° |
| C3 | C4 | C16 | C21 | 31.8° | 33.7° |
| C4 | C3 | N1 | C2 | 151.0° | 142.0° |
| C4 | C3 | N1 | C22 | 40.1° | 37.7° |
| C4 | C3 | H18 | H19 | 119.4° | 119.3° |
| C16 | C4 | C3 | N1 | 48.0° | 51.1° |
| C4 | C16 | C17 | C21 | 174.4° | 179.7° |
| C4 | C16 | C17 | C18 | 171.8° | 180.0° |
| C4 | C16 | C21 | C22 | 1.6° | 0.5° |
| C4 | C16 | C21 | C20 | 171.0° | 179.9° |
| C4 | C16 | C17 | H9 | 8.2° | 0.0° |
| C16 | C4 | C3 | H18 | 168.2° | 69.2° |
| C16 | C4 | C3 | H19 | 72.2° | 171.5° |
| C3 | N1 | C2 | C22 | 169.4° | 179.7° |
| C3 | N1 | C2 | C1 | 113.5° | 85.3° |
| C3 | N1 | C22 | C21 | 9.1° | 2.4° |
| C3 | N1 | C22 | O4 | 178.5° | 177.6° |
| N1 | C3 | C4 | H1 | 169.3° | 171.3° |
| C3 | N1 | C2 | H11 | 7.8° | 154.7° |
| C3 | N1 | C2 | H12 | 125.3° | 34.7° |
| N1 | C3 | H18 | H19 | 119.3° | 119.2° |
| C | N | C1 | H13 | 180.0° | 180.0° |
| C | N | C1 | C2 | 169.7° | 180.0° |
| C | N | C1 | O | 9.2° | 0.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| N | C1 | C2 | N1 | 12.6° | 175.0° |
| N | C1 | C2 | O | 179.0° | 180.0° |
| N | C1 | C2 | H11 | 108.7° | 65.0° |
| N | C1 | C2 | H12 | 133.8° | 55.0° |
| C1 | N | C | H14 | 180.0° | 60.0° |
| C1 | N | C | H15 | 60.0° | 60.0° |
| C1 | N | C | H16 | 60.0° | 180.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.6° |
| C17 | C16 | C21 | C22 | 176.1° | 179.8° |
| C17 | C16 | C21 | C20 | 3.4° | 0.4° |
| C17 | C16 | C4 | H1 | 32.7° | 25.8° |
| C21 | C16 | C17 | C18 | 2.7° | 0.4° |
| C16 | C21 | C22 | N1 | 11.6° | 18.3° |
| C16 | C21 | C22 | C20 | 172.7° | 179.4° |
| C16 | C21 | C22 | O4 | 160.8° | 161.8° |
| C16 | C21 | C20 | C19 | 1.8° | 0.6° |
| C21 | C16 | C4 | H1 | 153.0° | 153.8° |
| C21 | C16 | C17 | H9 | 177.4° | 179.6° |
| C16 | C21 | C20 | H10 | 178.2° | 179.3° |
| C17 | C18 | CL | C19 | 179.7° | 179.4° |
| C17 | C18 | C19 | C20 | 1.4° | 0.8° |
| C17 | C18 | C19 | H17 | 178.6° | 179.9° |
| N1 | C2 | C1 | H11 | 121.3° | 120.0° |
| N1 | C2 | C1 | H12 | 121.3° | 120.0° |
| N1 | C2 | C1 | O | 168.5° | 5.0° |
| C2 | N1 | C22 | C21 | 177.6° | 177.3° |
| C2 | N1 | C22 | O4 | 10.0° | 2.7° |
| N1 | C2 | H11 | H12 | 116.0° | 120.0° |
| C2 | N1 | C3 | H18 | 30.8° | 97.6° |
| C2 | N1 | C3 | H19 | 88.8° | 21.6° |
| C1 | C2 | N1 | C22 | 77.2° | 95.0° |
| C1 | C2 | H11 | H12 | 116.0° | 120.0° |
| C2 | C1 | N | H13 | 10.3° | 0.0° |
| N1 | C22 | C21 | O4 | 172.4° | 180.0° |
| N1 | C22 | C21 | C20 | 175.7° | 162.3° |
| C22 | N1 | C2 | H11 | 161.6° | 25.0° |
| C22 | N1 | C2 | H12 | 44.1° | 145.0° |
| C22 | N1 | C3 | H18 | 160.3° | 82.7° |
| C22 | N1 | C3 | H19 | 80.2° | 158.1° |
| O | C1 | C2 | H11 | 70.3° | 115.0° |
| O | C1 | C2 | H12 | 47.2° | 125.0° |
| O | C1 | N | H13 | 170.8° | 180.0° |
| CL | C18 | C19 | C20 | 178.9° | 179.8° |
| CL | C18 | C17 | H9 | 0.5° | 0.0° |
| CL | C18 | C19 | H17 | 1.1° | 0.6° |
| C18 | C19 | C20 | C21 | 0.6° | 0.8° |
| C18 | C19 | C20 | H17 | 180.0° | 179.2° |
| C19 | C18 | C17 | H9 | 179.8° | 179.4° |
| C18 | C19 | C20 | H10 | 179.4° | 179.1° |
| C22 | C21 | C20 | C19 | 174.6° | 180.0° |
| C22 | C21 | C20 | H10 | 5.4° | 0.1° |
| C20 | C21 | C22 | O4 | 11.9° | 17.7° |
| C21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C21 | C20 | C19 | H17 | 179.4° | 179.9° |
| H1 | C4 | C3 | H18 | 70.5° | 51.0° |
| H1 | C4 | C3 | H19 | 49.1° | 68.3° |
| H5 | C13 | C12 | H21 | 1.1° | 0.0° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
| H10 | C20 | C19 | H17 | 0.6° | 0.0° |
| H13 | N | C | H14 | 0.0° | 120.0° |
| H13 | N | C | H15 | 120.0° | 120.0° |
| H13 | N | C | H16 | 120.0° | 0.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
