X8Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C4 | doub | 1.21Å | 1.27Å | |
| C4 | C2 | sing | 1.51Å | 1.53Å | |
| C4 | N | sing | 1.35Å | 1.35Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | S | sing | 1.81Å | 1.79Å | |
| N | C8 | sing | 1.47Å | 1.51Å | |
| N | C5 | sing | 1.47Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.55Å | |
| C8 | C7 | sing | 1.54Å | 1.50Å | |
| C9 | O3 | doub | 1.21Å | 1.21Å | |
| C9 | O2 | sing | 1.34Å | 1.29Å | |
| C5 | C6 | sing | 1.55Å | 1.48Å | |
| C6 | C7 | sing | 1.55Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| S | H | sing | 1.34Å | 1.30Å | |
| C8 | H8 | 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 | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C4 | C2 | 118.8° | 120.0° |
| O1 | C4 | N | 119.2° | 120.0° |
| C2 | C4 | N | 122.0° | 120.0° |
| C4 | C2 | C1 | 108.3° | 109.5° |
| C4 | C2 | C3 | 107.4° | 109.5° |
| C4 | C2 | H2 | 112.9° | 109.5° |
| C4 | N | C8 | 122.2° | 125.7° |
| C4 | N | C5 | 128.2° | 125.6° |
| C1 | C2 | C3 | 113.1° | 109.5° |
| C2 | C1 | S | 114.6° | 109.5° |
| C1 | C2 | H2 | 107.2° | 109.4° |
| C2 | C1 | H11C | 107.8° | 109.5° |
| C2 | C1 | H12C | 106.6° | 109.4° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C3 | H33C | 109.4° | 109.5° |
| S | C1 | H11C | 107.8° | 109.5° |
| S | C1 | H12C | 106.6° | 109.5° |
| C1 | S | H | 109.5° | 103.0° |
| C8 | N | C5 | 109.6° | 108.7° |
| N | C8 | C9 | 110.8° | 109.9° |
| N | C8 | C7 | 105.7° | 107.3° |
| N | C8 | H8 | 111.5° | 109.8° |
| N | C5 | C6 | 106.4° | 104.8° |
| N | C5 | H51C | 110.5° | 110.4° |
| N | C5 | H52C | 111.2° | 110.3° |
| C9 | C8 | C7 | 110.8° | 109.9° |
| C8 | C9 | O3 | 122.2° | 120.0° |
| C8 | C9 | O2 | 116.5° | 120.0° |
| C9 | C8 | H8 | 106.5° | 109.9° |
| C8 | C7 | C6 | 108.3° | 102.9° |
| C7 | C8 | H8 | 111.6° | 110.0° |
| C8 | C7 | H71C | 109.9° | 110.7° |
| C8 | C7 | H72C | 110.1° | 110.7° |
| O3 | C9 | O2 | 121.2° | 120.0° |
| C9 | O2 | HA | 109.5° | 117.1° |
| C5 | C6 | C7 | 108.7° | 101.6° |
| C6 | C5 | H51C | 110.5° | 110.3° |
| C6 | C5 | H52C | 111.2° | 110.4° |
| C5 | C6 | H61C | 109.7° | 111.0° |
| C5 | C6 | H62C | 109.9° | 111.0° |
| C6 | C7 | H71C | 109.9° | 110.8° |
| C6 | C7 | H72C | 110.1° | 110.6° |
| C7 | C6 | H61C | 109.7° | 110.9° |
| C7 | C6 | H62C | 109.9° | 111.0° |
| H11C | C1 | H12C | 113.6° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.4° |
| H32C | C3 | H33C | 109.5° | 109.4° |
| H51C | C5 | H52C | 107.1° | 110.4° |
| H71C | C7 | H72C | 108.6° | 110.9° |
| H61C | C6 | H62C | 108.9° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C4 | C2 | N | 179.4° | 179.7° |
| O1 | C4 | C2 | C1 | 30.8° | 0.0° |
| O1 | C4 | C2 | C3 | 91.6° | 120.1° |
| O1 | C4 | N | C8 | 1.0° | 0.0° |
| O1 | C4 | N | C5 | 179.9° | 179.7° |
| O1 | C4 | C2 | H2 | 149.4° | 120.0° |
| C4 | C2 | C1 | C3 | 118.8° | 120.0° |
| C4 | C2 | C1 | H2 | 122.1° | 120.0° |
| C4 | C2 | C3 | H2 | 122.1° | 120.0° |
| C4 | C2 | C1 | S | 84.4° | 175.0° |
| C2 | C4 | N | C8 | 178.4° | 179.7° |
| C2 | C4 | N | C5 | 0.6° | 0.6° |
| C4 | C2 | C1 | H11C | 35.6° | 55.0° |
| C4 | C2 | C1 | H12C | 157.8° | 65.0° |
| C4 | C2 | C3 | H31C | 85.8° | 59.9° |
| C4 | C2 | C3 | H32C | 34.2° | 180.0° |
| C4 | C2 | C3 | H33C | 154.2° | 60.0° |
| N | C4 | C2 | C1 | 149.8° | 179.7° |
| N | C4 | C2 | C3 | 87.8° | 59.7° |
| C4 | N | C8 | C5 | 179.1° | 179.7° |
| C4 | N | C8 | C9 | 64.6° | 61.7° |
| C4 | N | C8 | C7 | 175.3° | 178.9° |
| C4 | N | C5 | C6 | 177.5° | 155.8° |
| N | C4 | C2 | H2 | 31.2° | 60.3° |
| C4 | N | C8 | H8 | 53.9° | 59.3° |
| C4 | N | C5 | H51C | 62.5° | 37.0° |
| C4 | N | C5 | H52C | 56.3° | 85.3° |
| C1 | C2 | C3 | H2 | 118.5° | 120.0° |
| C2 | C1 | S | H11C | 120.0° | 120.0° |
| C2 | C1 | S | H12C | 117.7° | 120.0° |
| C2 | C1 | H11C | H12C | 117.9° | 120.0° |
| C1 | C2 | C3 | H31C | 33.5° | 180.0° |
| C1 | C2 | C3 | H32C | 153.6° | 59.9° |
| C1 | C2 | C3 | H33C | 86.4° | 60.0° |
| C2 | C1 | S | H | 22.0° | 180.0° |
| C3 | C2 | C1 | S | 156.7° | 65.0° |
| C3 | C2 | C1 | H11C | 83.3° | 175.0° |
| C3 | C2 | C1 | H12C | 39.0° | 55.0° |
| C2 | C3 | H31C | H32C | 120.0° | 120.1° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 119.9° | 120.0° |
| S | C1 | C2 | H2 | 37.7° | 55.0° |
| S | C1 | H11C | H12C | 117.9° | 120.0° |
| N | C8 | C9 | C7 | 117.0° | 117.9° |
| N | C8 | C9 | H8 | 121.5° | 120.9° |
| N | C8 | C7 | H8 | 121.4° | 119.5° |
| N | C8 | C9 | O3 | 21.0° | 0.0° |
| N | C8 | C9 | O2 | 158.9° | 180.0° |
| C8 | N | C5 | C6 | 1.5° | 23.9° |
| N | C8 | C7 | C6 | 10.5° | 22.3° |
| C8 | N | C5 | H51C | 118.5° | 142.7° |
| C8 | N | C5 | H52C | 122.7° | 95.0° |
| N | C8 | C7 | H71C | 130.5° | 96.1° |
| N | C8 | C7 | H72C | 109.9° | 140.5° |
| C5 | N | C8 | C9 | 114.5° | 118.6° |
| C5 | N | C8 | C7 | 5.6° | 0.8° |
| N | C5 | C6 | H51C | 120.0° | 118.9° |
| N | C5 | C6 | H52C | 121.2° | 118.8° |
| N | C5 | C6 | C7 | 8.1° | 36.9° |
| C5 | N | C8 | H8 | 127.0° | 120.4° |
| N | C5 | H51C | H52C | 121.2° | 122.3° |
| N | C5 | C6 | H61C | 128.2° | 81.1° |
| N | C5 | C6 | H62C | 112.2° | 155.0° |
| C9 | C8 | C7 | H8 | 118.5° | 121.1° |
| C8 | C9 | O3 | O2 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 109.6° | 141.8° |
| C9 | C8 | C7 | H71C | 10.4° | 23.3° |
| C9 | C8 | C7 | H72C | 130.0° | 100.0° |
| C8 | C9 | O2 | HA | 179.9° | 180.0° |
| C7 | C8 | C9 | O3 | 96.0° | 117.8° |
| C7 | C8 | C9 | O2 | 84.1° | 62.2° |
| C8 | C7 | C6 | C5 | 11.9° | 35.5° |
| C8 | C7 | C6 | H71C | 120.0° | 118.4° |
| C8 | C7 | C6 | H72C | 120.5° | 118.3° |
| C8 | C7 | H71C | H72C | 120.5° | 123.3° |
| C8 | C7 | C6 | H61C | 131.9° | 82.6° |
| C8 | C7 | C6 | H62C | 108.4° | 153.6° |
| O3 | C9 | C8 | H8 | 142.5° | 121.0° |
| O3 | C9 | O2 | HA | 0.0° | 0.0° |
| O2 | C9 | C8 | H8 | 37.4° | 59.0° |
| C5 | C6 | C7 | H61C | 120.0° | 118.1° |
| C5 | C6 | C7 | H62C | 120.3° | 118.1° |
| C6 | C5 | H51C | H52C | 121.3° | 122.3° |
| C5 | C6 | C7 | H71C | 131.9° | 82.8° |
| C5 | C6 | C7 | H72C | 108.6° | 153.8° |
| C5 | C6 | H61C | H62C | 120.3° | 123.9° |
| C6 | C7 | C8 | H8 | 131.9° | 97.1° |
| C7 | C6 | C5 | H51C | 111.8° | 155.8° |
| C7 | C6 | C5 | H52C | 129.3° | 81.9° |
| C6 | C7 | H71C | H72C | 120.5° | 123.2° |
| C7 | C6 | H61C | H62C | 120.3° | 123.9° |
| H2 | C2 | C1 | H11C | 157.7° | 65.0° |
| H2 | C2 | C1 | H12C | 80.1° | 175.0° |
| H2 | C2 | C3 | H31C | 152.1° | 60.0° |
| H2 | C2 | C3 | H32C | 87.9° | 60.1° |
| H2 | C2 | C3 | H33C | 32.1° | 180.0° |
| H11C | C1 | S | H | 142.0° | 60.0° |
| H12C | C1 | S | H | 95.7° | 60.0° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H8 | C8 | C7 | H71C | 108.1° | 144.4° |
| H8 | C8 | C7 | H72C | 11.5° | 21.1° |
| H51C | C5 | C6 | H61C | 8.2° | 37.8° |
| H51C | C5 | C6 | H62C | 127.8° | 86.1° |
| H52C | C5 | C6 | H61C | 110.7° | 160.1° |
| H52C | C5 | C6 | H62C | 9.0° | 36.2° |
| H71C | C7 | C6 | H61C | 108.1° | 159.1° |
| H71C | C7 | C6 | H62C | 11.6° | 35.2° |
| H72C | C7 | C6 | H61C | 11.4° | 35.7° |
| H72C | C7 | C6 | H62C | 131.1° | 88.1° |
