X1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | S5 | sing | 1.81Å | 1.66Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | S5 | sing | 1.81Å | 1.67Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | O3 | doub | 1.21Å | 1.25Å | |
| C9 | O4 | sing | 1.34Å | 1.25Å | |
| O1 | S5 | doub | 1.42Å | 1.44Å | |
| O2 | S5 | doub | 1.42Å | 1.43Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 113.0° | 109.5° |
| C4 | C3 | H31C | 109.5° | 109.5° |
| C4 | C3 | H32C | 109.4° | 109.5° |
| C4 | C3 | H33C | 109.5° | 109.5° |
| C3 | C4 | H41C | 108.3° | 109.5° |
| C3 | C4 | H42C | 107.5° | 109.5° |
| C4 | C5 | S5 | 108.6° | 109.5° |
| C5 | C4 | H41C | 108.3° | 109.4° |
| C5 | C4 | H42C | 107.5° | 109.4° |
| C4 | C5 | H51C | 109.8° | 109.5° |
| C4 | C5 | H52C | 109.9° | 109.5° |
| C5 | S5 | C7 | 110.2° | 101.9° |
| C5 | S5 | O1 | 108.5° | 108.6° |
| C5 | S5 | O2 | 109.6° | 108.6° |
| S5 | C5 | H51C | 109.8° | 109.5° |
| S5 | C5 | H52C | 110.0° | 109.5° |
| C8 | C7 | S5 | 110.3° | 109.5° |
| C7 | C8 | C9 | 111.0° | 109.5° |
| C8 | C7 | H71C | 109.2° | 109.5° |
| C8 | C7 | H72C | 109.0° | 109.5° |
| C7 | C8 | H81C | 109.0° | 109.5° |
| C7 | C8 | H82C | 108.7° | 109.5° |
| C7 | S5 | O1 | 108.0° | 108.6° |
| C7 | S5 | O2 | 111.4° | 108.6° |
| S5 | C7 | H71C | 109.2° | 109.5° |
| S5 | C7 | H72C | 109.0° | 109.5° |
| C8 | C9 | O3 | 118.6° | 120.0° |
| C8 | C9 | O4 | 119.2° | 120.0° |
| C9 | C8 | H81C | 109.0° | 109.5° |
| C9 | C8 | H82C | 108.6° | 109.5° |
| O3 | C9 | O4 | 122.2° | 120.0° |
| C9 | O4 | H4 | 109.5° | 117.0° |
| O1 | S5 | O2 | 109.0° | 119.2° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H41C | C4 | H42C | 112.3° | 109.5° |
| H51C | C5 | H52C | 108.8° | 109.4° |
| H71C | C7 | H72C | 110.2° | 109.4° |
| H81C | C8 | H82C | 110.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H41C | 120.0° | 120.0° |
| C3 | C4 | C5 | H42C | 118.5° | 120.0° |
| C3 | C4 | C5 | S5 | 171.2° | 180.0° |
| C4 | C3 | H31C | H32C | 120.0° | 120.0° |
| C4 | C3 | H31C | H33C | 120.0° | 120.0° |
| C4 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | C4 | H41C | H42C | 118.5° | 120.0° |
| C3 | C4 | C5 | H51C | 68.8° | 60.0° |
| C3 | C4 | C5 | H52C | 50.9° | 60.0° |
| C4 | C5 | S5 | H51C | 120.0° | 120.0° |
| C4 | C5 | S5 | H52C | 120.3° | 120.0° |
| C4 | C5 | S5 | C7 | 169.2° | 180.0° |
| C4 | C5 | S5 | O1 | 72.7° | 65.5° |
| C4 | C5 | S5 | O2 | 46.3° | 65.5° |
| C5 | C4 | C3 | H31C | 91.2° | 180.0° |
| C5 | C4 | C3 | H32C | 28.8° | 60.0° |
| C5 | C4 | C3 | H33C | 148.8° | 60.0° |
| C5 | C4 | H41C | H42C | 118.6° | 119.9° |
| C4 | C5 | H51C | H52C | 120.3° | 120.0° |
| C5 | S5 | C7 | C8 | 178.7° | 180.0° |
| C5 | S5 | C7 | O1 | 118.4° | 114.5° |
| C5 | S5 | C7 | O2 | 121.9° | 114.5° |
| C5 | S5 | O1 | O2 | 119.3° | 125.0° |
| S5 | C5 | C4 | H41C | 51.2° | 60.0° |
| S5 | C5 | C4 | H42C | 70.3° | 60.0° |
| S5 | C5 | H51C | H52C | 120.4° | 120.0° |
| C5 | S5 | C7 | H71C | 61.3° | 60.0° |
| C5 | S5 | C7 | H72C | 59.0° | 60.0° |
| C8 | C7 | S5 | H71C | 120.0° | 120.0° |
| C8 | C7 | S5 | H72C | 119.7° | 120.0° |
| C7 | C8 | C9 | H81C | 120.0° | 120.0° |
| C7 | C8 | C9 | H82C | 119.4° | 120.0° |
| C7 | C8 | C9 | O3 | 176.2° | 0.0° |
| C7 | C8 | C9 | O4 | 4.0° | 180.0° |
| C8 | C7 | S5 | O1 | 62.9° | 65.5° |
| C8 | C7 | S5 | O2 | 56.8° | 65.5° |
| C8 | C7 | H71C | H72C | 119.7° | 120.0° |
| C7 | C8 | H81C | H82C | 119.4° | 120.0° |
| S5 | C7 | C8 | C9 | 179.7° | 180.0° |
| C7 | S5 | O1 | O2 | 121.2° | 124.9° |
| C7 | S5 | C5 | H51C | 49.2° | 60.0° |
| C7 | S5 | C5 | H52C | 70.5° | 60.0° |
| S5 | C7 | H71C | H72C | 119.6° | 120.0° |
| S5 | C7 | C8 | H81C | 59.8° | 60.0° |
| S5 | C7 | C8 | H82C | 60.9° | 60.0° |
| C8 | C9 | O3 | O4 | 179.8° | 180.0° |
| C9 | C8 | C7 | H71C | 59.8° | 60.0° |
| C9 | C8 | C7 | H72C | 60.6° | 60.0° |
| C9 | C8 | H81C | H82C | 119.4° | 120.0° |
| C8 | C9 | O4 | H4 | 179.8° | 180.0° |
| O3 | C9 | C8 | H81C | 56.2° | 120.0° |
| O3 | C9 | C8 | H82C | 64.4° | 120.0° |
| O3 | C9 | O4 | H4 | 0.0° | 0.0° |
| O4 | C9 | C8 | H81C | 124.0° | 60.0° |
| O4 | C9 | C8 | H82C | 115.4° | 60.0° |
| O1 | S5 | C5 | H51C | 167.3° | 174.5° |
| O1 | S5 | C5 | H52C | 47.7° | 54.5° |
| O1 | S5 | C7 | H71C | 57.1° | 54.5° |
| O1 | S5 | C7 | H72C | 177.4° | 174.5° |
| O2 | S5 | C5 | H51C | 73.8° | 54.5° |
| O2 | S5 | C5 | H52C | 166.6° | 174.4° |
| O2 | S5 | C7 | H71C | 176.8° | 174.5° |
| O2 | S5 | C7 | H72C | 62.8° | 54.5° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H31C | C3 | C4 | H41C | 28.8° | 60.0° |
| H31C | C3 | C4 | H42C | 150.3° | 60.0° |
| H32C | C3 | C4 | H41C | 148.8° | 60.0° |
| H32C | C3 | C4 | H42C | 89.7° | 180.0° |
| H33C | C3 | C4 | H41C | 91.2° | 180.0° |
| H33C | C3 | C4 | H42C | 30.3° | 60.0° |
| H41C | C4 | C5 | H51C | 171.2° | 180.0° |
| H41C | C4 | C5 | H52C | 69.1° | 60.0° |
| H42C | C4 | C5 | H51C | 49.7° | 60.0° |
| H42C | C4 | C5 | H52C | 169.3° | 180.0° |
| H71C | C7 | C8 | H81C | 60.2° | 60.0° |
| H71C | C7 | C8 | H82C | 179.1° | 180.0° |
| H72C | C7 | C8 | H81C | 179.4° | 180.0° |
| H72C | C7 | C8 | H82C | 58.7° | 60.0° |
