158
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | N4 | sing | 1.35Å | 1.32Å | |
| C6 | S7 | sing | 1.81Å | 1.80Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| S7 | H7 | sing | 1.34Å | 0.95Å | |
| N4 | C3 | sing | 1.46Å | 1.45Å | |
| N4 | H4 | sing | 0.97Å | 1.02Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C9 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C2 | O8 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12A | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | O11 | doub | 1.21Å | 1.25Å | |
| C10 | O12 | sing | 1.34Å | 1.25Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C5 | C6 | 121.6° | 120.0° |
| O13 | C5 | N4 | 123.6° | 120.0° |
| C6 | C5 | N4 | 114.9° | 120.0° |
| C5 | C6 | S7 | 108.7° | 109.5° |
| C5 | C6 | H61 | 112.4° | 109.5° |
| C5 | C6 | H62 | 112.5° | 109.5° |
| C5 | N4 | C3 | 121.5° | 120.0° |
| C5 | N4 | H4 | 114.4° | 119.9° |
| S7 | C6 | H61 | 112.5° | 109.4° |
| S7 | C6 | H62 | 112.5° | 109.4° |
| C6 | S7 | H7 | 108.7° | 100.0° |
| H61 | C6 | H62 | 98.0° | 109.5° |
| C3 | N4 | H4 | 124.0° | 120.0° |
| N4 | C3 | C2 | 109.9° | 109.5° |
| N4 | C3 | C9 | 107.9° | 109.5° |
| N4 | C3 | H3 | 112.0° | 109.4° |
| C2 | C3 | C9 | 114.3° | 109.5° |
| C2 | C3 | H3 | 105.3° | 109.4° |
| C3 | C2 | O8 | 121.0° | 119.9° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C9 | C3 | H3 | 107.4° | 109.5° |
| C3 | C9 | C10 | 111.2° | 109.5° |
| C3 | C9 | H91 | 111.6° | 109.5° |
| C3 | C9 | H92 | 111.6° | 109.5° |
| O8 | C2 | C1 | 119.2° | 120.0° |
| C2 | C1 | H11 | 119.8° | 109.5° |
| C2 | C1 | H12A | 108.5° | 109.5° |
| C2 | C1 | H13 | 108.5° | 109.4° |
| H11 | C1 | H12A | 108.5° | 109.5° |
| H11 | C1 | H13 | 108.5° | 109.5° |
| H12A | C1 | H13 | 101.5° | 109.5° |
| C10 | C9 | H91 | 111.6° | 109.5° |
| C10 | C9 | H92 | 111.6° | 109.4° |
| C9 | C10 | O11 | 119.9° | 120.0° |
| C9 | C10 | O12 | 119.6° | 120.0° |
| H91 | C9 | H92 | 98.8° | 109.5° |
| O11 | C10 | O12 | 120.5° | 120.0° |
| C10 | O12 | H12 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C5 | C6 | N4 | 179.5° | 180.0° |
| O13 | C5 | C6 | S7 | 75.2° | 0.0° |
| O13 | C5 | C6 | H61 | 50.1° | 120.0° |
| O13 | C5 | C6 | H62 | 159.5° | 120.0° |
| O13 | C5 | N4 | C3 | 5.1° | 0.1° |
| O13 | C5 | N4 | H4 | 174.9° | 180.0° |
| C5 | C6 | S7 | H61 | 125.2° | 120.0° |
| C5 | C6 | S7 | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 118.4° | 120.0° |
| C5 | C6 | S7 | H7 | 180.0° | 180.0° |
| C6 | C5 | N4 | C3 | 174.5° | 180.0° |
| C6 | C5 | N4 | H4 | 5.6° | 0.1° |
| N4 | C5 | C6 | S7 | 104.3° | 180.0° |
| N4 | C5 | C6 | H61 | 130.4° | 60.0° |
| N4 | C5 | C6 | H62 | 21.0° | 60.0° |
| C5 | N4 | C3 | H4 | 179.9° | 179.9° |
| C5 | N4 | C3 | C2 | 101.2° | 90.0° |
| C5 | N4 | C3 | C9 | 133.6° | 150.0° |
| C5 | N4 | C3 | H3 | 15.5° | 29.9° |
| S7 | C6 | H61 | H62 | 118.5° | 119.9° |
| H61 | C6 | S7 | H7 | 54.8° | 60.0° |
| H62 | C6 | S7 | H7 | 54.8° | 60.0° |
| N4 | C3 | C2 | C9 | 121.5° | 120.1° |
| N4 | C3 | C2 | H3 | 120.9° | 119.9° |
| N4 | C3 | C9 | H3 | 121.0° | 120.0° |
| N4 | C3 | C2 | O8 | 163.0° | 30.0° |
| N4 | C3 | C2 | C1 | 16.6° | 150.0° |
| N4 | C3 | C9 | C10 | 79.8° | 60.0° |
| N4 | C3 | C9 | H91 | 45.5° | 60.0° |
| N4 | C3 | C9 | H92 | 154.9° | 180.0° |
| H4 | N4 | C3 | C2 | 78.8° | 90.1° |
| H4 | N4 | C3 | C9 | 46.4° | 29.9° |
| H4 | N4 | C3 | H3 | 164.5° | 150.0° |
| C2 | C3 | C9 | H3 | 116.4° | 120.0° |
| C3 | C2 | O8 | C1 | 179.5° | 180.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H12A | 54.7° | 60.0° |
| C3 | C2 | C1 | H13 | 54.8° | 60.0° |
| C2 | C3 | C9 | C10 | 157.6° | 180.0° |
| C2 | C3 | C9 | H91 | 77.1° | 60.1° |
| C2 | C3 | C9 | H92 | 32.3° | 60.0° |
| C9 | C3 | C2 | O8 | 41.4° | 90.1° |
| C9 | C3 | C2 | C1 | 138.1° | 90.0° |
| C3 | C9 | C10 | H91 | 125.3° | 120.0° |
| C3 | C9 | C10 | H92 | 125.3° | 120.0° |
| C3 | C9 | H91 | H92 | 117.4° | 120.1° |
| C3 | C9 | C10 | O11 | 26.2° | 0.0° |
| C3 | C9 | C10 | O12 | 155.1° | 180.0° |
| H3 | C3 | C2 | O8 | 76.2° | 149.9° |
| H3 | C3 | C2 | C1 | 104.3° | 30.0° |
| H3 | C3 | C9 | C10 | 41.2° | 60.0° |
| H3 | C3 | C9 | H91 | 166.5° | 180.0° |
| H3 | C3 | C9 | H92 | 84.1° | 60.0° |
| O8 | C2 | C1 | H11 | 0.5° | 0.0° |
| O8 | C2 | C1 | H12A | 124.8° | 120.0° |
| O8 | C2 | C1 | H13 | 125.7° | 120.1° |
| C2 | C1 | H11 | H12A | 125.3° | 120.0° |
| C2 | C1 | H11 | H13 | 125.2° | 120.0° |
| C2 | C1 | H12A | H13 | 114.2° | 119.9° |
| H11 | C1 | H12A | H13 | 114.2° | 120.1° |
| C10 | C9 | H91 | H92 | 117.5° | 119.9° |
| C9 | C10 | O11 | O12 | 178.7° | 180.0° |
| C9 | C10 | O12 | H12 | 179.9° | 180.0° |
| H91 | C9 | C10 | O11 | 151.5° | 120.0° |
| H91 | C9 | C10 | O12 | 29.8° | 60.0° |
| H92 | C9 | C10 | O11 | 99.1° | 120.0° |
| H92 | C9 | C10 | O12 | 79.6° | 60.0° |
| O11 | C10 | O12 | H12 | 1.2° | 0.0° |
