RS2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.07Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O12 | sing | 1.36Å | 1.36Å | |
| C6 | H6 | sing | 1.08Å | 1.07Å | |
| O12 | C13 | sing | 1.36Å | 1.40Å | |
| C13 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | S23 | sing | 1.76Å | 1.79Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| S23 | C24 | sing | 1.81Å | 1.79Å | |
| S23 | O25 | doub | 1.42Å | 1.45Å | |
| S23 | O26 | doub | 1.42Å | 1.42Å | |
| C24 | C27 | sing | 1.53Å | 1.59Å | |
| C24 | C36 | sing | 1.53Å | 1.57Å | |
| C24 | C40 | sing | 1.53Å | 1.57Å | |
| C27 | C28 | sing | 1.51Å | 1.57Å | |
| C27 | H271 | sing | 1.09Å | 1.08Å | |
| C27 | H272 | sing | 1.09Å | 1.07Å | |
| C28 | O31 | doub | 1.21Å | 1.22Å | |
| C28 | N32 | sing | 1.35Å | 1.34Å | |
| N32 | O33 | sing | 1.42Å | 1.42Å | |
| N32 | HNW | sing | 0.97Å | 1.02Å | |
| O33 | HOX | sing | 0.97Å | 0.94Å | |
| C36 | C37 | sing | 1.53Å | 1.56Å | |
| C36 | H361 | sing | 1.09Å | 1.07Å | |
| C36 | H362 | sing | 1.09Å | 1.08Å | |
| C37 | O38 | sing | 1.43Å | 1.43Å | |
| C37 | H371 | sing | 1.09Å | 1.07Å | |
| C37 | H372 | sing | 1.09Å | 1.08Å | |
| O38 | C39 | sing | 1.43Å | 1.43Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| C39 | H391 | sing | 1.09Å | 1.07Å | |
| C39 | H392 | sing | 1.09Å | 1.08Å | |
| C40 | H401 | sing | 1.09Å | 1.08Å | |
| C40 | H402 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.5° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.2° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C6 | C1 | H1 | 120.7° | 120.0° |
| C1 | C6 | C5 | 120.7° | 119.9° |
| C1 | C6 | H6 | 117.4° | 120.0° |
| C3 | C2 | H2 | 120.8° | 119.9° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | H3 | 117.9° | 120.0° |
| C4 | C3 | H3 | 120.8° | 120.0° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| C3 | C4 | H4 | 119.2° | 120.0° |
| C5 | C4 | H4 | 121.4° | 120.1° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | O12 | 119.5° | 120.0° |
| C6 | C5 | O12 | 120.9° | 120.0° |
| C5 | C6 | H6 | 121.8° | 120.1° |
| C5 | O12 | C13 | 119.3° | 106.8° |
| O12 | C13 | C14 | 124.9° | 120.0° |
| O12 | C13 | C18 | 115.8° | 120.1° |
| C14 | C13 | C18 | 119.2° | 119.9° |
| C13 | C14 | C15 | 120.3° | 119.9° |
| C13 | C14 | H14 | 122.1° | 120.0° |
| C13 | C18 | C17 | 120.4° | 119.9° |
| C13 | C18 | H18 | 119.6° | 120.0° |
| C15 | C14 | H14 | 117.6° | 120.0° |
| C14 | C15 | C16 | 118.7° | 120.0° |
| C14 | C15 | H15 | 120.6° | 119.9° |
| C16 | C15 | H15 | 120.7° | 120.0° |
| C15 | C16 | C17 | 122.3° | 120.2° |
| C15 | C16 | S23 | 118.5° | 119.9° |
| C17 | C16 | S23 | 119.2° | 120.0° |
| C16 | C17 | C18 | 118.8° | 120.1° |
| C16 | C17 | H17 | 122.3° | 120.0° |
| C16 | S23 | C24 | 106.4° | 103.2° |
| C16 | S23 | O25 | 108.2° | 102.8° |
| C16 | S23 | O26 | 105.4° | 102.8° |
| C18 | C17 | H17 | 118.9° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C24 | S23 | O25 | 110.3° | 111.6° |
| C24 | S23 | O26 | 109.3° | 111.7° |
| S23 | C24 | C27 | 110.8° | 109.6° |
| S23 | C24 | C36 | 100.3° | 109.6° |
| S23 | C24 | C40 | 112.3° | 109.7° |
| O25 | S23 | O26 | 116.7° | 122.1° |
| C27 | C24 | C36 | 111.0° | 109.6° |
| C27 | C24 | C40 | 114.7° | 109.6° |
| C24 | C27 | C28 | 119.9° | 109.5° |
| C24 | C27 | H271 | 108.2° | 109.4° |
| C24 | C27 | H272 | 112.6° | 109.4° |
| C36 | C24 | C40 | 106.7° | 108.7° |
| C24 | C36 | C37 | 111.3° | 109.0° |
| C24 | C36 | H361 | 113.6° | 109.5° |
| C24 | C36 | H362 | 109.9° | 109.6° |
| C24 | C40 | C39 | 108.5° | 109.0° |
| C24 | C40 | H401 | 110.5° | 109.5° |
| C24 | C40 | H402 | 112.8° | 109.5° |
| C28 | C27 | H271 | 107.8° | 109.5° |
| C28 | C27 | H272 | 104.7° | 109.6° |
| C27 | C28 | O31 | 123.6° | 120.0° |
| C27 | C28 | N32 | 115.4° | 120.0° |
| H271 | C27 | H272 | 102.1° | 109.5° |
| O31 | C28 | N32 | 121.0° | 120.0° |
| C28 | N32 | O33 | 123.9° | 120.0° |
| C28 | N32 | HNW | 115.5° | 119.9° |
| O33 | N32 | HNW | 120.4° | 120.0° |
| N32 | O33 | HOX | 109.9° | 106.8° |
| C37 | C36 | H361 | 111.2° | 109.5° |
| C37 | C36 | H362 | 105.4° | 109.6° |
| C36 | C37 | O38 | 109.6° | 109.8° |
| C36 | C37 | H371 | 113.7° | 109.5° |
| C36 | C37 | H372 | 111.5° | 109.4° |
| H361 | C36 | H362 | 104.9° | 109.6° |
| O38 | C37 | H371 | 108.9° | 109.4° |
| O38 | C37 | H372 | 107.6° | 109.4° |
| C37 | O38 | C39 | 120.7° | 107.6° |
| H371 | C37 | H372 | 105.2° | 109.3° |
| O38 | C39 | C40 | 109.8° | 109.8° |
| O38 | C39 | H391 | 108.3° | 109.4° |
| O38 | C39 | H392 | 108.8° | 109.4° |
| C40 | C39 | H391 | 112.8° | 109.4° |
| C40 | C39 | H392 | 111.6° | 109.5° |
| C39 | C40 | H401 | 108.7° | 109.6° |
| C39 | C40 | H402 | 111.1° | 109.5° |
| H391 | C39 | H392 | 105.3° | 109.4° |
| H401 | C40 | H402 | 105.1° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 179.3° | 179.7° |
| C1 | C2 | C3 | H2 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 2.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.0° | 179.9° |
| C2 | C1 | C6 | C5 | 1.8° | 0.6° |
| C2 | C1 | C6 | H6 | 178.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 3.3° | 0.6° |
| C1 | C6 | C5 | H6 | 177.0° | 179.5° |
| C1 | C6 | C5 | O12 | 175.5° | 179.7° |
| H1 | C1 | C2 | C3 | 178.4° | 180.0° |
| H1 | C1 | C2 | H2 | 0.6° | 0.0° |
| H1 | C1 | C6 | C5 | 179.0° | 179.7° |
| H1 | C1 | C6 | H6 | 1.9° | 0.2° |
| C2 | C3 | C4 | H3 | 178.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H4 | 178.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 2.1° | 0.3° |
| C3 | C4 | C5 | O12 | 176.7° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 179.9° |
| H3 | C3 | C4 | H4 | 0.9° | 0.0° |
| C4 | C5 | C6 | O12 | 178.8° | 179.7° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C4 | C5 | O12 | C13 | 96.3° | 5.8° |
| H4 | C4 | C5 | C6 | 179.3° | 179.8° |
| H4 | C4 | C5 | O12 | 1.9° | 0.1° |
| C6 | C5 | O12 | C13 | 82.4° | 174.5° |
| O12 | C5 | C6 | H6 | 1.5° | 0.2° |
| C5 | O12 | C13 | C14 | 7.6° | 94.8° |
| C5 | O12 | C13 | C18 | 173.4° | 85.3° |
| O12 | C13 | C14 | C18 | 179.0° | 179.9° |
| O12 | C13 | C14 | C15 | 178.9° | 180.0° |
| O12 | C13 | C14 | H14 | 2.4° | 0.0° |
| O12 | C13 | C18 | C17 | 178.1° | 179.8° |
| O12 | C13 | C18 | H18 | 2.1° | 0.1° |
| C13 | C14 | C15 | H14 | 178.8° | 180.0° |
| C13 | C14 | C15 | C16 | 2.4° | 0.1° |
| C13 | C14 | C15 | H15 | 177.9° | 180.0° |
| C14 | C13 | C18 | C17 | 2.8° | 0.2° |
| C14 | C13 | C18 | H18 | 177.0° | 180.0° |
| C18 | C13 | C14 | C15 | 2.1° | 0.0° |
| C18 | C13 | C14 | H14 | 176.6° | 179.9° |
| C13 | C18 | C17 | C16 | 0.9° | 0.5° |
| C13 | C18 | C17 | H18 | 179.8° | 179.9° |
| C13 | C18 | C17 | H17 | 178.9° | 180.0° |
| C14 | C15 | C16 | H15 | 179.6° | 179.9° |
| C14 | C15 | C16 | C17 | 6.4° | 0.4° |
| C14 | C15 | C16 | S23 | 172.3° | 180.0° |
| H14 | C14 | C15 | C16 | 178.8° | 180.0° |
| H14 | C14 | C15 | H15 | 0.8° | 0.1° |
| C15 | C16 | C17 | S23 | 178.7° | 179.7° |
| C15 | C16 | C17 | C18 | 5.7° | 0.6° |
| C15 | C16 | C17 | H17 | 176.3° | 179.9° |
| C15 | C16 | S23 | C24 | 93.5° | 90.0° |
| C15 | C16 | S23 | O25 | 148.0° | 26.2° |
| C15 | C16 | S23 | O26 | 22.4° | 153.8° |
| H15 | C15 | C16 | C17 | 174.0° | 179.8° |
| H15 | C15 | C16 | S23 | 7.4° | 0.1° |
| C16 | C17 | C18 | H17 | 178.0° | 179.5° |
| C16 | C17 | C18 | H18 | 179.3° | 179.7° |
| C17 | C16 | S23 | C24 | 87.7° | 90.3° |
| C17 | C16 | S23 | O25 | 30.8° | 153.5° |
| C17 | C16 | S23 | O26 | 156.3° | 25.9° |
| S23 | C16 | C17 | C18 | 173.0° | 179.8° |
| S23 | C16 | C17 | H17 | 5.0° | 0.3° |
| C16 | S23 | C24 | O25 | 117.1° | 109.8° |
| C16 | S23 | C24 | O26 | 113.4° | 109.7° |
| C16 | S23 | O25 | O26 | 118.6° | 114.2° |
| C16 | S23 | C24 | C27 | 72.5° | 54.8° |
| C16 | S23 | C24 | C36 | 170.2° | 175.1° |
| C16 | S23 | C24 | C40 | 57.1° | 65.6° |
| H17 | C17 | C18 | H18 | 1.2° | 0.2° |
| C24 | S23 | O25 | O26 | 125.4° | 135.8° |
| S23 | C24 | C27 | C36 | 110.5° | 120.3° |
| S23 | C24 | C27 | C40 | 128.4° | 120.5° |
| S23 | C24 | C36 | C40 | 117.2° | 119.9° |
| S23 | C24 | C27 | C28 | 89.4° | 62.7° |
| S23 | C24 | C27 | H271 | 34.7° | 177.3° |
| S23 | C24 | C27 | H272 | 146.8° | 57.4° |
| S23 | C24 | C36 | C37 | 175.5° | 173.6° |
| S23 | C24 | C36 | H361 | 58.0° | 53.8° |
| S23 | C24 | C36 | H362 | 59.2° | 66.4° |
| S23 | C24 | C40 | C39 | 170.2° | 173.5° |
| S23 | C24 | C40 | H401 | 51.2° | 66.6° |
| S23 | C24 | C40 | H402 | 66.2° | 53.7° |
| O25 | S23 | C24 | C27 | 44.6° | 54.9° |
| O25 | S23 | C24 | C36 | 72.7° | 65.4° |
| O25 | S23 | C24 | C40 | 174.3° | 175.3° |
| O26 | S23 | C24 | C27 | 174.1° | 164.5° |
| O26 | S23 | C24 | C36 | 56.8° | 75.2° |
| O26 | S23 | C24 | C40 | 56.2° | 44.1° |
| C27 | C24 | C36 | C40 | 125.7° | 119.8° |
| C24 | C27 | C28 | H271 | 124.3° | 119.9° |
| C24 | C27 | C28 | H272 | 127.5° | 120.0° |
| C24 | C27 | H271 | H272 | 118.9° | 119.9° |
| C24 | C27 | C28 | O31 | 41.1° | 6.2° |
| C24 | C27 | C28 | N32 | 139.1° | 173.7° |
| C27 | C24 | C36 | C37 | 67.3° | 66.1° |
| C27 | C24 | C36 | H361 | 59.1° | 174.1° |
| C27 | C24 | C36 | H362 | 176.3° | 53.8° |
| C27 | C24 | C40 | C39 | 62.1° | 66.1° |
| C27 | C24 | C40 | H401 | 178.8° | 53.8° |
| C27 | C24 | C40 | H402 | 61.5° | 174.1° |
| C36 | C24 | C27 | C28 | 160.1° | 57.6° |
| C36 | C24 | C27 | H271 | 75.8° | 62.4° |
| C36 | C24 | C27 | H272 | 36.3° | 177.7° |
| C24 | C36 | C37 | H361 | 127.7° | 119.8° |
| C24 | C36 | C37 | H362 | 119.1° | 119.9° |
| C24 | C36 | H361 | H362 | 120.1° | 120.2° |
| C24 | C36 | C37 | O38 | 50.4° | 61.2° |
| C24 | C36 | C37 | H371 | 71.8° | 178.7° |
| C24 | C36 | C37 | H372 | 169.5° | 58.9° |
| C36 | C24 | C40 | C39 | 61.3° | 53.7° |
| C36 | C24 | C40 | H401 | 57.8° | 173.5° |
| C36 | C24 | C40 | H402 | 175.1° | 66.1° |
| C40 | C24 | C27 | C28 | 39.0° | 176.8° |
| C40 | C24 | C27 | H271 | 163.1° | 56.9° |
| C40 | C24 | C27 | H272 | 84.8° | 63.1° |
| C40 | C24 | C36 | C37 | 58.3° | 53.7° |
| C40 | C24 | C36 | H361 | 175.3° | 66.1° |
| C40 | C24 | C36 | H362 | 58.0° | 173.6° |
| C24 | C40 | C39 | O38 | 57.7° | 61.2° |
| C24 | C40 | C39 | H401 | 120.2° | 119.9° |
| C24 | C40 | C39 | H402 | 124.6° | 119.8° |
| C24 | C40 | C39 | H391 | 63.3° | 178.7° |
| C24 | C40 | C39 | H392 | 178.4° | 58.8° |
| C24 | C40 | H401 | H402 | 121.9° | 120.2° |
| C28 | C27 | H271 | H272 | 109.9° | 120.1° |
| C27 | C28 | O31 | N32 | 179.8° | 179.9° |
| C27 | C28 | N32 | O33 | 177.2° | 179.9° |
| C27 | C28 | N32 | HNW | 1.7° | 0.0° |
| H271 | C27 | C28 | O31 | 165.4° | 113.7° |
| H271 | C27 | C28 | N32 | 14.8° | 66.4° |
| H272 | C27 | C28 | O31 | 86.4° | 126.3° |
| H272 | C27 | C28 | N32 | 93.4° | 53.6° |
| O31 | C28 | N32 | O33 | 3.0° | 0.0° |
| O31 | C28 | N32 | HNW | 178.4° | 179.9° |
| C28 | N32 | O33 | HNW | 175.3° | 179.9° |
| C28 | N32 | O33 | HOX | 164.9° | 180.0° |
| HNW | N32 | O33 | HOX | 19.8° | 0.1° |
| C37 | C36 | H361 | H362 | 113.4° | 120.3° |
| C36 | C37 | O38 | H371 | 125.0° | 120.2° |
| C36 | C37 | O38 | H372 | 121.5° | 120.1° |
| C36 | C37 | H371 | H372 | 122.3° | 119.8° |
| C36 | C37 | O38 | C39 | 49.9° | 67.5° |
| H361 | C36 | C37 | O38 | 178.1° | 58.6° |
| H361 | C36 | C37 | H371 | 55.9° | 61.5° |
| H361 | C36 | C37 | H372 | 62.8° | 178.7° |
| H362 | C36 | C37 | O38 | 68.7° | 178.9° |
| H362 | C36 | C37 | H371 | 169.1° | 58.7° |
| H362 | C36 | C37 | H372 | 50.4° | 61.0° |
| O38 | C37 | H371 | H372 | 115.1° | 119.8° |
| C37 | O38 | C39 | C40 | 54.4° | 67.6° |
| C37 | O38 | C39 | H391 | 69.2° | 172.3° |
| C37 | O38 | C39 | H392 | 176.8° | 52.6° |
| H371 | C37 | O38 | C39 | 75.2° | 172.3° |
| H372 | C37 | O38 | C39 | 171.3° | 52.6° |
| O38 | C39 | C40 | H391 | 120.9° | 120.1° |
| O38 | C39 | C40 | H392 | 120.7° | 120.1° |
| O38 | C39 | H391 | H392 | 116.3° | 119.7° |
| O38 | C39 | C40 | H401 | 62.5° | 178.9° |
| O38 | C39 | C40 | H402 | 177.7° | 58.6° |
| C40 | C39 | H391 | H392 | 122.0° | 119.9° |
| C39 | C40 | H401 | H402 | 119.1° | 120.3° |
| H391 | C39 | C40 | H401 | 176.6° | 58.8° |
| H391 | C39 | C40 | H402 | 61.3° | 61.5° |
| H392 | C39 | C40 | H401 | 58.2° | 61.0° |
| H392 | C39 | C40 | H402 | 57.1° | 178.7° |
