RS1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | CL2 | sing | 1.74Å | 1.74Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | O11 | sing | 1.36Å | 1.38Å | |
| C6 | H6 | sing | 1.08Å | 1.07Å | |
| O11 | C12 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.09Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.09Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | S22 | sing | 1.76Å | 1.74Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.09Å | |
| C17 | H17 | sing | 1.08Å | 1.07Å | |
| S22 | O23 | doub | 1.42Å | 1.43Å | |
| S22 | O24 | doub | 1.42Å | 1.43Å | |
| S22 | C25 | sing | 1.81Å | 1.80Å | |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C25 | H251 | sing | 1.09Å | 1.08Å | |
| C25 | H252 | sing | 1.09Å | 1.09Å | |
| C26 | C29 | sing | 1.53Å | 1.57Å | |
| C26 | C33 | sing | 1.53Å | 1.54Å | |
| C26 | C40 | sing | 1.51Å | 1.56Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | H291 | sing | 1.09Å | 1.07Å | |
| C29 | H292 | sing | 1.09Å | 1.08Å | |
| C30 | O31 | sing | 1.43Å | 1.42Å | |
| C30 | H301 | sing | 1.09Å | 1.08Å | |
| C30 | H302 | sing | 1.09Å | 1.09Å | |
| O31 | C32 | sing | 1.43Å | 1.44Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C32 | H321 | sing | 1.09Å | 1.08Å | |
| C32 | H322 | sing | 1.09Å | 1.08Å | |
| C33 | H331 | sing | 1.09Å | 1.08Å | |
| C33 | H332 | sing | 1.09Å | 1.08Å | |
| C40 | N41 | sing | 1.35Å | 1.33Å | |
| C40 | O42 | doub | 1.21Å | 1.23Å | |
| N41 | O43 | sing | 1.42Å | 1.43Å | |
| N41 | HN | sing | 0.97Å | 1.02Å | |
| O43 | HO | sing | 0.97Å | 0.99Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.9° | 120.0° |
| C2 | C1 | H1 | 123.1° | 120.0° |
| C1 | C2 | C3 | 122.8° | 120.1° |
| C1 | C2 | CL2 | 118.0° | 119.9° |
| C6 | C1 | H1 | 119.0° | 120.0° |
| C1 | C6 | C5 | 119.3° | 119.9° |
| C1 | C6 | H6 | 119.2° | 120.0° |
| C3 | C2 | CL2 | 119.2° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.0° |
| C2 | C3 | H3 | 121.0° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 118.6° | 120.0° |
| C3 | C4 | H4 | 121.3° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C6 | 122.3° | 119.9° |
| C4 | C5 | O11 | 115.2° | 120.1° |
| C6 | C5 | O11 | 122.5° | 120.0° |
| C5 | C6 | H6 | 121.4° | 120.1° |
| C5 | O11 | C12 | 121.5° | 106.8° |
| O11 | C12 | C13 | 116.1° | 120.1° |
| O11 | C12 | C17 | 124.4° | 120.1° |
| C13 | C12 | C17 | 119.5° | 119.9° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| C12 | C13 | H13 | 120.6° | 120.0° |
| C12 | C17 | C16 | 121.5° | 119.9° |
| C12 | C17 | H17 | 122.1° | 120.0° |
| C14 | C13 | H13 | 119.3° | 120.1° |
| C13 | C14 | C15 | 119.1° | 120.1° |
| C13 | C14 | H14 | 119.1° | 120.0° |
| C15 | C14 | H14 | 121.8° | 120.0° |
| C14 | C15 | C16 | 122.1° | 120.2° |
| C14 | C15 | S22 | 120.7° | 120.0° |
| C16 | C15 | S22 | 117.2° | 119.9° |
| C15 | C16 | C17 | 117.6° | 120.0° |
| C15 | C16 | H16 | 121.5° | 120.1° |
| C15 | S22 | O23 | 107.7° | 102.8° |
| C15 | S22 | O24 | 107.5° | 102.8° |
| C15 | S22 | C25 | 107.6° | 103.2° |
| C17 | C16 | H16 | 120.9° | 119.9° |
| C16 | C17 | H17 | 116.3° | 120.1° |
| O23 | S22 | O24 | 115.7° | 122.1° |
| O23 | S22 | C25 | 114.0° | 111.6° |
| O24 | S22 | C25 | 103.8° | 111.6° |
| S22 | C25 | C26 | 117.0° | 109.5° |
| S22 | C25 | H251 | 104.6° | 109.5° |
| S22 | C25 | H252 | 109.5° | 109.5° |
| C26 | C25 | H251 | 106.7° | 109.5° |
| C26 | C25 | H252 | 112.9° | 109.4° |
| C25 | C26 | C29 | 109.9° | 109.6° |
| C25 | C26 | C33 | 106.9° | 109.7° |
| C25 | C26 | C40 | 112.4° | 109.6° |
| H251 | C25 | H252 | 104.9° | 109.4° |
| C29 | C26 | C33 | 110.3° | 108.6° |
| C29 | C26 | C40 | 112.1° | 109.7° |
| C26 | C29 | C30 | 116.2° | 109.1° |
| C26 | C29 | H291 | 111.6° | 109.6° |
| C26 | C29 | H292 | 107.8° | 109.5° |
| C33 | C26 | C40 | 105.0° | 109.6° |
| C26 | C33 | C32 | 109.6° | 109.0° |
| C26 | C33 | H331 | 110.3° | 109.6° |
| C26 | C33 | H332 | 114.9° | 109.6° |
| C26 | C40 | N41 | 126.1° | 119.9° |
| C26 | C40 | O42 | 122.3° | 120.0° |
| C30 | C29 | H291 | 104.1° | 109.6° |
| C30 | C29 | H292 | 109.4° | 109.5° |
| C29 | C30 | O31 | 106.0° | 109.8° |
| C29 | C30 | H301 | 111.1° | 109.4° |
| C29 | C30 | H302 | 111.8° | 109.5° |
| H291 | C29 | H292 | 107.5° | 109.6° |
| O31 | C30 | H301 | 110.5° | 109.4° |
| O31 | C30 | H302 | 111.2° | 109.3° |
| C30 | O31 | C32 | 115.7° | 107.6° |
| H301 | C30 | H302 | 106.3° | 109.4° |
| O31 | C32 | C33 | 108.8° | 109.8° |
| O31 | C32 | H321 | 110.5° | 109.4° |
| O31 | C32 | H322 | 107.5° | 109.4° |
| C33 | C32 | H321 | 115.4° | 109.4° |
| C33 | C32 | H322 | 110.0° | 109.4° |
| C32 | C33 | H331 | 106.2° | 109.5° |
| C32 | C33 | H332 | 111.4° | 109.6° |
| H321 | C32 | H322 | 104.3° | 109.4° |
| H331 | C33 | H332 | 104.0° | 109.6° |
| N41 | C40 | O42 | 111.6° | 120.1° |
| C40 | N41 | O43 | 111.5° | 120.0° |
| C40 | N41 | HN | 126.2° | 120.0° |
| O43 | N41 | HN | 122.0° | 120.0° |
| N41 | O43 | HO | 103.2° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 178.2° | 179.8° |
| C1 | C2 | C3 | CL2 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | H3 | 178.2° | 179.9° |
| C2 | C1 | C6 | C5 | 0.9° | 0.5° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.2° |
| C6 | C1 | C2 | CL2 | 178.5° | 179.8° |
| C1 | C6 | C5 | C4 | 2.6° | 0.6° |
| C1 | C6 | C5 | H6 | 179.3° | 179.5° |
| C1 | C6 | C5 | O11 | 176.3° | 179.8° |
| H1 | C1 | C2 | C3 | 179.1° | 180.0° |
| H1 | C1 | C2 | CL2 | 0.3° | 0.1° |
| H1 | C1 | C6 | C5 | 177.3° | 179.7° |
| H1 | C1 | C6 | H6 | 2.0° | 0.2° |
| C2 | C3 | C4 | H3 | 179.5° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| CL2 | C2 | C3 | C4 | 178.2° | 180.0° |
| CL2 | C2 | C3 | H3 | 2.3° | 0.1° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 2.3° | 0.3° |
| C3 | C4 | C5 | O11 | 176.7° | 179.9° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| C4 | C5 | C6 | O11 | 178.9° | 179.6° |
| C4 | C5 | C6 | H6 | 178.1° | 180.0° |
| C4 | C5 | O11 | C12 | 127.3° | 5.8° |
| H4 | C4 | C5 | C6 | 177.3° | 179.7° |
| H4 | C4 | C5 | O11 | 3.6° | 0.1° |
| C6 | C5 | O11 | C12 | 53.7° | 173.8° |
| O11 | C5 | C6 | H6 | 3.0° | 0.4° |
| C5 | O11 | C12 | C13 | 167.6° | 85.3° |
| C5 | O11 | C12 | C17 | 14.0° | 94.7° |
| O11 | C12 | C13 | C17 | 178.5° | 180.0° |
| O11 | C12 | C13 | C14 | 177.4° | 179.9° |
| O11 | C12 | C13 | H13 | 1.7° | 0.0° |
| O11 | C12 | C17 | C16 | 176.9° | 179.7° |
| O11 | C12 | C17 | H17 | 1.8° | 0.0° |
| C12 | C13 | C14 | H13 | 179.1° | 180.0° |
| C12 | C13 | C14 | C15 | 1.3° | 0.0° |
| C12 | C13 | C14 | H14 | 179.1° | 179.9° |
| C13 | C12 | C17 | C16 | 1.5° | 0.3° |
| C13 | C12 | C17 | H17 | 179.9° | 180.0° |
| C17 | C12 | C13 | C14 | 1.1° | 0.0° |
| C17 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C17 | C16 | C15 | 0.6° | 0.5° |
| C12 | C17 | C16 | H17 | 178.7° | 179.7° |
| C12 | C17 | C16 | H16 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 177.6° | 179.9° |
| C13 | C14 | C15 | C16 | 3.5° | 0.3° |
| C13 | C14 | C15 | S22 | 174.9° | 180.0° |
| H13 | C13 | C14 | C15 | 177.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| C14 | C15 | C16 | S22 | 178.4° | 179.7° |
| C14 | C15 | C16 | C17 | 3.1° | 0.5° |
| C14 | C15 | C16 | H16 | 177.6° | 180.0° |
| C14 | C15 | S22 | O23 | 26.4° | 26.2° |
| C14 | C15 | S22 | O24 | 151.8° | 153.8° |
| C14 | C15 | S22 | C25 | 97.0° | 90.0° |
| H14 | C14 | C15 | C16 | 178.9° | 179.8° |
| H14 | C14 | C15 | S22 | 2.8° | 0.1° |
| C15 | C16 | C17 | H16 | 179.4° | 179.5° |
| C15 | C16 | C17 | H17 | 178.2° | 179.7° |
| C16 | C15 | S22 | O23 | 152.0° | 153.5° |
| C16 | C15 | S22 | O24 | 26.7° | 25.9° |
| C16 | C15 | S22 | C25 | 84.6° | 90.3° |
| S22 | C15 | C16 | C17 | 175.3° | 179.8° |
| S22 | C15 | C16 | H16 | 4.0° | 0.3° |
| C15 | S22 | O23 | O24 | 120.3° | 114.3° |
| C15 | S22 | O23 | C25 | 119.4° | 110.0° |
| C15 | S22 | O24 | C25 | 113.9° | 110.0° |
| C15 | S22 | C25 | C26 | 89.4° | 180.0° |
| C15 | S22 | C25 | H251 | 152.7° | 60.0° |
| C15 | S22 | C25 | H252 | 40.7° | 60.0° |
| H16 | C16 | C17 | H17 | 1.2° | 0.3° |
| O23 | S22 | O24 | C25 | 125.7° | 135.8° |
| O23 | S22 | C25 | C26 | 30.0° | 70.3° |
| O23 | S22 | C25 | H251 | 87.8° | 169.7° |
| O23 | S22 | C25 | H252 | 160.1° | 49.7° |
| O24 | S22 | C25 | C26 | 156.8° | 70.3° |
| O24 | S22 | C25 | H251 | 38.9° | 49.8° |
| O24 | S22 | C25 | H252 | 73.1° | 169.8° |
| S22 | C25 | C26 | H251 | 116.7° | 120.1° |
| S22 | C25 | C26 | H252 | 128.5° | 120.0° |
| S22 | C25 | H251 | H252 | 115.2° | 120.0° |
| S22 | C25 | C26 | C29 | 51.1° | 179.6° |
| S22 | C25 | C26 | C33 | 170.8° | 60.4° |
| S22 | C25 | C26 | C40 | 74.5° | 60.0° |
| C26 | C25 | H251 | H252 | 120.1° | 119.9° |
| C25 | C26 | C29 | C33 | 117.6° | 119.9° |
| C25 | C26 | C29 | C40 | 125.8° | 120.4° |
| C25 | C26 | C33 | C40 | 119.6° | 120.4° |
| C25 | C26 | C29 | C30 | 163.5° | 173.7° |
| C25 | C26 | C29 | H291 | 77.4° | 53.7° |
| C25 | C26 | C29 | H292 | 40.4° | 66.5° |
| C25 | C26 | C33 | C32 | 166.0° | 173.6° |
| C25 | C26 | C33 | H331 | 49.4° | 66.6° |
| C25 | C26 | C33 | H332 | 67.7° | 53.7° |
| C25 | C26 | C40 | N41 | 119.2° | 56.5° |
| C25 | C26 | C40 | O42 | 63.4° | 123.6° |
| H251 | C25 | C26 | C29 | 65.6° | 60.3° |
| H251 | C25 | C26 | C33 | 54.1° | 179.5° |
| H251 | C25 | C26 | C40 | 168.8° | 60.1° |
| H252 | C25 | C26 | C29 | 179.6° | 59.6° |
| H252 | C25 | C26 | C33 | 60.7° | 59.6° |
| H252 | C25 | C26 | C40 | 54.0° | 180.0° |
| C29 | C26 | C33 | C40 | 121.0° | 119.8° |
| C26 | C29 | C30 | H291 | 123.1° | 120.0° |
| C26 | C29 | C30 | H292 | 122.3° | 119.8° |
| C26 | C29 | H291 | H292 | 118.0° | 120.2° |
| C26 | C29 | C30 | O31 | 50.4° | 61.3° |
| C26 | C29 | C30 | H301 | 170.5° | 178.6° |
| C26 | C29 | C30 | H302 | 71.0° | 58.7° |
| C29 | C26 | C33 | C32 | 46.6° | 53.7° |
| C29 | C26 | C33 | H331 | 70.0° | 173.6° |
| C29 | C26 | C33 | H332 | 172.9° | 66.1° |
| C29 | C26 | C40 | N41 | 5.1° | 63.9° |
| C29 | C26 | C40 | O42 | 172.2° | 116.0° |
| C33 | C26 | C29 | C30 | 46.0° | 53.8° |
| C33 | C26 | C29 | H291 | 165.0° | 66.2° |
| C33 | C26 | C29 | H292 | 77.2° | 173.6° |
| C26 | C33 | C32 | O31 | 56.5° | 61.3° |
| C26 | C33 | C32 | H331 | 119.1° | 119.8° |
| C26 | C33 | C32 | H332 | 128.3° | 119.9° |
| C26 | C33 | C32 | H321 | 68.3° | 178.7° |
| C26 | C33 | C32 | H322 | 174.0° | 58.8° |
| C26 | C33 | H331 | H332 | 123.7° | 120.3° |
| C33 | C26 | C40 | N41 | 124.9° | 177.0° |
| C33 | C26 | C40 | O42 | 52.4° | 3.1° |
| C40 | C26 | C29 | C30 | 70.7° | 65.9° |
| C40 | C26 | C29 | H291 | 48.4° | 174.1° |
| C40 | C26 | C29 | H292 | 166.2° | 53.9° |
| C40 | C26 | C33 | C32 | 74.4° | 66.0° |
| C40 | C26 | C33 | H331 | 169.0° | 53.8° |
| C40 | C26 | C33 | H332 | 51.9° | 174.1° |
| C26 | C40 | N41 | O42 | 177.6° | 179.9° |
| C26 | C40 | N41 | O43 | 170.3° | 175.0° |
| C26 | C40 | N41 | HN | 16.7° | 5.0° |
| C30 | C29 | H291 | H292 | 116.0° | 120.2° |
| C29 | C30 | O31 | H301 | 120.5° | 120.1° |
| C29 | C30 | O31 | H302 | 121.7° | 120.1° |
| C29 | C30 | H301 | H302 | 121.8° | 119.9° |
| C29 | C30 | O31 | C32 | 62.7° | 67.6° |
| H291 | C29 | C30 | O31 | 173.6° | 58.7° |
| H291 | C29 | C30 | H301 | 66.4° | 61.4° |
| H291 | C29 | C30 | H302 | 52.2° | 178.7° |
| H292 | C29 | C30 | O31 | 71.9° | 178.9° |
| H292 | C29 | C30 | H301 | 48.2° | 58.8° |
| H292 | C29 | C30 | H302 | 166.8° | 61.1° |
| O31 | C30 | H301 | H302 | 120.8° | 119.7° |
| C30 | O31 | C32 | C33 | 68.4° | 67.6° |
| C30 | O31 | C32 | H321 | 59.2° | 172.3° |
| C30 | O31 | C32 | H322 | 172.5° | 52.5° |
| H301 | C30 | O31 | C32 | 176.9° | 172.3° |
| H302 | C30 | O31 | C32 | 59.0° | 52.6° |
| O31 | C32 | C33 | H321 | 124.8° | 120.1° |
| O31 | C32 | C33 | H322 | 117.6° | 120.1° |
| O31 | C32 | H321 | H322 | 115.3° | 119.8° |
| O31 | C32 | C33 | H331 | 62.6° | 178.9° |
| O31 | C32 | C33 | H332 | 175.2° | 58.6° |
| C33 | C32 | H321 | H322 | 120.8° | 119.9° |
| C32 | C33 | H331 | H332 | 117.6° | 120.2° |
| H321 | C32 | C33 | H331 | 172.6° | 58.8° |
| H321 | C32 | C33 | H332 | 60.0° | 61.4° |
| H322 | C32 | C33 | H331 | 54.9° | 61.0° |
| H322 | C32 | C33 | H332 | 57.6° | 178.7° |
| C40 | N41 | O43 | HN | 173.3° | 180.0° |
| C40 | N41 | O43 | HO | 173.8° | 180.0° |
| O42 | C40 | N41 | O43 | 7.4° | 5.1° |
| O42 | C40 | N41 | HN | 165.6° | 174.9° |
| HN | N41 | O43 | HO | 0.5° | 0.0° |
