S57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O4 | sing | 1.43Å | 1.36Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| O4 | C4A | sing | 1.36Å | 1.40Å | |
| C4A | C3A | doub | 1.39Å | 1.41Å | Aromatic |
| C4A | C5A | sing | 1.39Å | 1.40Å | Aromatic |
| C3A | C2A | sing | 1.38Å | 1.40Å | Aromatic |
| C3A | H3A | sing | 1.08Å | 1.10Å | |
| C2A | CL | sing | 1.74Å | 1.75Å | |
| C2A | C1A | doub | 1.39Å | 1.37Å | Aromatic |
| C1A | C6A | sing | 1.39Å | 1.38Å | Aromatic |
| C1A | O1 | sing | 1.36Å | 1.34Å | |
| C6A | C5A | doub | 1.38Å | 1.40Å | Aromatic |
| C6A | H6A | sing | 1.08Å | 1.10Å | |
| C5A | H5A | sing | 1.08Å | 1.10Å | |
| O1 | C6B | sing | 1.43Å | 1.37Å | |
| C6B | C5B | sing | 1.53Å | 1.53Å | |
| C6B | H6B1 | sing | 1.09Å | 1.11Å | |
| C6B | H6B2 | sing | 1.09Å | 1.12Å | |
| C5B | C4B | sing | 1.53Å | 1.54Å | |
| C5B | H5B1 | sing | 1.09Å | 1.12Å | |
| C5B | H5B2 | sing | 1.09Å | 1.11Å | |
| C4B | C3B | sing | 1.53Å | 1.54Å | |
| C4B | H4B1 | sing | 1.09Å | 1.12Å | |
| C4B | H4B2 | sing | 1.09Å | 1.11Å | |
| C3B | C2B | sing | 1.53Å | 1.54Å | |
| C3B | H3B1 | sing | 1.09Å | 1.11Å | |
| C3B | H3B2 | sing | 1.09Å | 1.12Å | |
| C2B | C1B | sing | 1.53Å | 1.54Å | |
| C2B | H2B1 | sing | 1.09Å | 1.11Å | |
| C2B | H2B2 | sing | 1.09Å | 1.11Å | |
| C1B | N1 | sing | 1.46Å | 1.44Å | |
| C1B | H1B1 | sing | 1.09Å | 1.11Å | |
| C1B | H1B2 | sing | 1.09Å | 1.12Å | |
| N1 | C2C | sing | 1.35Å | 1.33Å | Aromatic |
| N1 | C5C | sing | 1.37Å | 1.37Å | Aromatic |
| C2C | N3 | doub | 1.31Å | 1.28Å | Aromatic |
| C2C | H2C | sing | 1.08Å | 1.10Å | |
| N3 | C4C | sing | 1.34Å | 1.30Å | Aromatic |
| C4C | C5C | doub | 1.35Å | 1.29Å | Aromatic |
| C4C | H4C | sing | 1.08Å | 1.10Å | |
| C5C | H5C | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C1 | H11 | 120.0° | 109.5° |
| O4 | C1 | H12 | 108.4° | 109.5° |
| O4 | C1 | H13 | 108.4° | 109.6° |
| C1 | O4 | C4A | 120.0° | 106.8° |
| H11 | C1 | H12 | 108.5° | 109.4° |
| H11 | C1 | H13 | 108.5° | 109.5° |
| H12 | C1 | H13 | 101.5° | 109.4° |
| O4 | C4A | C3A | 120.0° | 120.0° |
| O4 | C4A | C5A | 120.3° | 120.0° |
| C3A | C4A | C5A | 119.5° | 120.0° |
| C4A | C3A | C2A | 119.9° | 120.0° |
| C4A | C3A | H3A | 120.2° | 120.0° |
| C4A | C5A | C6A | 119.9° | 120.1° |
| C4A | C5A | H5A | 120.0° | 120.0° |
| C2A | C3A | H3A | 119.9° | 120.0° |
| C3A | C2A | CL | 120.0° | 120.0° |
| C3A | C2A | C1A | 119.3° | 120.0° |
| CL | C2A | C1A | 120.7° | 120.0° |
| C2A | C1A | C6A | 122.2° | 120.0° |
| C2A | C1A | O1 | 113.9° | 120.0° |
| C6A | C1A | O1 | 123.6° | 120.0° |
| C1A | C6A | C5A | 119.2° | 120.0° |
| C1A | C6A | H6A | 119.5° | 120.0° |
| C1A | O1 | C6B | 123.5° | 106.8° |
| C5A | C6A | H6A | 121.3° | 120.0° |
| C6A | C5A | H5A | 120.1° | 120.0° |
| O1 | C6B | C5B | 115.3° | 109.5° |
| O1 | C6B | H6B1 | 110.1° | 109.5° |
| O1 | C6B | H6B2 | 110.1° | 109.4° |
| C5B | C6B | H6B1 | 110.1° | 109.5° |
| C5B | C6B | H6B2 | 110.0° | 109.5° |
| C6B | C5B | C4B | 111.9° | 109.5° |
| C6B | C5B | H5B1 | 111.4° | 109.5° |
| C6B | C5B | H5B2 | 111.3° | 109.5° |
| H6B1 | C6B | H6B2 | 100.2° | 109.5° |
| C4B | C5B | H5B1 | 111.3° | 109.5° |
| C4B | C5B | H5B2 | 111.3° | 109.5° |
| C5B | C4B | C3B | 114.6° | 109.5° |
| C5B | C4B | H4B1 | 110.4° | 109.5° |
| C5B | C4B | H4B2 | 110.3° | 109.4° |
| H5B1 | C5B | H5B2 | 99.0° | 109.4° |
| C3B | C4B | H4B1 | 110.3° | 109.5° |
| C3B | C4B | H4B2 | 110.3° | 109.5° |
| C4B | C3B | C2B | 111.8° | 109.4° |
| C4B | C3B | H3B1 | 111.3° | 109.5° |
| C4B | C3B | H3B2 | 111.3° | 109.5° |
| H4B1 | C4B | H4B2 | 100.0° | 109.5° |
| C2B | C3B | H3B1 | 111.4° | 109.4° |
| C2B | C3B | H3B2 | 111.4° | 109.5° |
| C3B | C2B | C1B | 115.5° | 109.4° |
| C3B | C2B | H2B1 | 110.0° | 109.5° |
| C3B | C2B | H2B2 | 110.0° | 109.5° |
| H3B1 | C3B | H3B2 | 99.0° | 109.5° |
| C1B | C2B | H2B1 | 110.0° | 109.4° |
| C1B | C2B | H2B2 | 110.0° | 109.4° |
| C2B | C1B | N1 | 111.4° | 109.5° |
| C2B | C1B | H1B1 | 111.5° | 109.5° |
| C2B | C1B | H1B2 | 111.5° | 109.4° |
| H2B1 | C2B | H2B2 | 100.2° | 109.6° |
| N1 | C1B | H1B1 | 111.5° | 109.5° |
| N1 | C1B | H1B2 | 111.5° | 109.5° |
| C1B | N1 | C2C | 126.5° | 126.4° |
| C1B | N1 | C5C | 130.9° | 126.4° |
| H1B1 | C1B | H1B2 | 98.9° | 109.5° |
| C2C | N1 | C5C | 102.5° | 107.2° |
| N1 | C2C | N3 | 108.4° | 108.7° |
| N1 | C2C | H2C | 127.4° | 125.6° |
| N1 | C5C | C4C | 112.3° | 106.9° |
| N1 | C5C | H5C | 126.4° | 126.5° |
| N3 | C2C | H2C | 124.2° | 125.7° |
| C2C | N3 | C4C | 113.1° | 109.3° |
| N3 | C4C | C5C | 103.6° | 108.0° |
| N3 | C4C | H4C | 128.5° | 125.9° |
| C5C | C4C | H4C | 128.0° | 126.0° |
| C4C | C5C | H5C | 121.4° | 126.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C1 | H11 | H12 | 125.2° | 120.0° |
| O4 | C1 | H11 | H13 | 125.3° | 120.2° |
| O4 | C1 | H12 | H13 | 114.1° | 120.1° |
| C1 | O4 | C4A | C3A | 12.9° | 0.2° |
| C1 | O4 | C4A | C5A | 172.1° | 180.0° |
| H11 | C1 | H12 | H13 | 114.1° | 119.9° |
| H11 | C1 | O4 | C4A | 180.0° | 180.0° |
| H12 | C1 | O4 | C4A | 54.7° | 60.0° |
| H13 | C1 | O4 | C4A | 54.7° | 59.9° |
| O4 | C4A | C3A | C5A | 175.0° | 179.8° |
| O4 | C4A | C3A | C2A | 178.3° | 179.7° |
| O4 | C4A | C3A | H3A | 1.7° | 0.2° |
| O4 | C4A | C5A | C6A | 177.4° | 180.0° |
| O4 | C4A | C5A | H5A | 2.6° | 0.0° |
| C4A | C3A | C2A | H3A | 180.0° | 179.5° |
| C4A | C3A | C2A | CL | 179.9° | 179.8° |
| C4A | C3A | C2A | C1A | 2.9° | 0.5° |
| C3A | C4A | C5A | C6A | 2.4° | 0.2° |
| C3A | C4A | C5A | H5A | 177.5° | 179.8° |
| C5A | C4A | C3A | C2A | 3.3° | 0.5° |
| C5A | C4A | C3A | H3A | 176.7° | 180.0° |
| C4A | C5A | C6A | C1A | 1.2° | 0.0° |
| C4A | C5A | C6A | H5A | 180.0° | 179.9° |
| C4A | C5A | C6A | H6A | 178.9° | 179.9° |
| C3A | C2A | CL | C1A | 177.1° | 179.7° |
| C3A | C2A | C1A | C6A | 1.7° | 0.2° |
| C3A | C2A | C1A | O1 | 171.1° | 179.7° |
| H3A | C3A | C2A | CL | 0.1° | 0.3° |
| H3A | C3A | C2A | C1A | 177.1° | 180.0° |
| CL | C2A | C1A | C6A | 178.9° | 179.9° |
| CL | C2A | C1A | O1 | 6.1° | 0.0° |
| C2A | C1A | C6A | O1 | 172.1° | 180.0° |
| C2A | C1A | C6A | C5A | 0.9° | 0.0° |
| C2A | C1A | C6A | H6A | 179.2° | 179.9° |
| C2A | C1A | O1 | C6B | 11.9° | 180.0° |
| C1A | C6A | C5A | H6A | 179.9° | 179.9° |
| C1A | C6A | C5A | H5A | 178.8° | 179.9° |
| C6A | C1A | O1 | C6B | 175.4° | 0.1° |
| O1 | C1A | C6A | C5A | 171.2° | 180.0° |
| O1 | C1A | C6A | H6A | 8.7° | 0.1° |
| C1A | O1 | C6B | C5B | 176.2° | 180.0° |
| C1A | O1 | C6B | H6B1 | 50.9° | 60.0° |
| C1A | O1 | C6B | H6B2 | 58.6° | 60.1° |
| H6A | C6A | C5A | H5A | 1.2° | 0.0° |
| O1 | C6B | C5B | H6B1 | 125.3° | 120.1° |
| O1 | C6B | C5B | H6B2 | 125.3° | 119.9° |
| O1 | C6B | H6B1 | H6B2 | 115.9° | 120.0° |
| O1 | C6B | C5B | C4B | 176.1° | 180.0° |
| O1 | C6B | C5B | H5B1 | 58.6° | 60.0° |
| O1 | C6B | C5B | H5B2 | 50.9° | 60.0° |
| C5B | C6B | H6B1 | H6B2 | 115.9° | 120.0° |
| C6B | C5B | C4B | H5B1 | 125.3° | 120.0° |
| C6B | C5B | C4B | H5B2 | 125.3° | 120.1° |
| C6B | C5B | H5B1 | H5B2 | 117.2° | 120.0° |
| C6B | C5B | C4B | C3B | 129.2° | 180.0° |
| C6B | C5B | C4B | H4B1 | 105.6° | 60.0° |
| C6B | C5B | C4B | H4B2 | 3.9° | 60.0° |
| H6B1 | C6B | C5B | C4B | 50.8° | 60.0° |
| H6B1 | C6B | C5B | H5B1 | 176.1° | 180.0° |
| H6B1 | C6B | C5B | H5B2 | 74.4° | 60.1° |
| H6B2 | C6B | C5B | C4B | 58.6° | 60.0° |
| H6B2 | C6B | C5B | H5B1 | 66.6° | 59.9° |
| H6B2 | C6B | C5B | H5B2 | 176.1° | 179.9° |
| C4B | C5B | H5B1 | H5B2 | 117.2° | 120.0° |
| C5B | C4B | C3B | H4B1 | 125.3° | 120.0° |
| C5B | C4B | C3B | H4B2 | 125.2° | 119.9° |
| C5B | C4B | H4B1 | H4B2 | 116.2° | 120.0° |
| C5B | C4B | C3B | C2B | 176.4° | 180.0° |
| C5B | C4B | C3B | H3B1 | 51.1° | 60.1° |
| C5B | C4B | C3B | H3B2 | 58.3° | 60.0° |
| H5B1 | C5B | C4B | C3B | 3.9° | 60.0° |
| H5B1 | C5B | C4B | H4B1 | 129.1° | 180.0° |
| H5B1 | C5B | C4B | H4B2 | 121.3° | 60.0° |
| H5B2 | C5B | C4B | C3B | 105.5° | 59.9° |
| H5B2 | C5B | C4B | H4B1 | 19.7° | 60.0° |
| H5B2 | C5B | C4B | H4B2 | 129.2° | 179.9° |
| C3B | C4B | H4B1 | H4B2 | 116.2° | 120.0° |
| C4B | C3B | C2B | H3B1 | 125.3° | 120.0° |
| C4B | C3B | C2B | H3B2 | 125.3° | 120.0° |
| C4B | C3B | H3B1 | H3B2 | 117.2° | 120.1° |
| C4B | C3B | C2B | C1B | 175.9° | 180.0° |
| C4B | C3B | C2B | H2B1 | 50.7° | 60.1° |
| C4B | C3B | C2B | H2B2 | 58.8° | 60.0° |
| H4B1 | C4B | C3B | C2B | 58.3° | 60.0° |
| H4B1 | C4B | C3B | H3B1 | 176.4° | 180.0° |
| H4B1 | C4B | C3B | H3B2 | 66.9° | 60.0° |
| H4B2 | C4B | C3B | C2B | 51.2° | 60.1° |
| H4B2 | C4B | C3B | H3B1 | 74.1° | 59.9° |
| H4B2 | C4B | C3B | H3B2 | 176.4° | 179.9° |
| C2B | C3B | H3B1 | H3B2 | 117.3° | 120.0° |
| C3B | C2B | C1B | H2B1 | 125.2° | 119.9° |
| C3B | C2B | C1B | H2B2 | 125.3° | 120.0° |
| C3B | C2B | H2B1 | H2B2 | 115.8° | 120.1° |
| C3B | C2B | C1B | N1 | 151.7° | 180.0° |
| C3B | C2B | C1B | H1B1 | 83.0° | 60.0° |
| C3B | C2B | C1B | H1B2 | 26.4° | 59.9° |
| H3B1 | C3B | C2B | C1B | 58.8° | 60.0° |
| H3B1 | C3B | C2B | H2B1 | 175.9° | 180.0° |
| H3B1 | C3B | C2B | H2B2 | 66.4° | 59.9° |
| H3B2 | C3B | C2B | C1B | 50.7° | 60.0° |
| H3B2 | C3B | C2B | H2B1 | 74.6° | 59.9° |
| H3B2 | C3B | C2B | H2B2 | 175.9° | 179.9° |
| C1B | C2B | H2B1 | H2B2 | 115.8° | 120.0° |
| C2B | C1B | N1 | H1B1 | 125.3° | 120.0° |
| C2B | C1B | N1 | H1B2 | 125.2° | 120.0° |
| C2B | C1B | H1B1 | H1B2 | 117.4° | 120.0° |
| C2B | C1B | N1 | C2C | 178.2° | 90.4° |
| C2B | C1B | N1 | C5C | 6.3° | 90.1° |
| H2B1 | C2B | C1B | N1 | 26.5° | 60.1° |
| H2B1 | C2B | C1B | H1B1 | 151.7° | 180.0° |
| H2B1 | C2B | C1B | H1B2 | 98.8° | 60.0° |
| H2B2 | C2B | C1B | N1 | 83.0° | 60.0° |
| H2B2 | C2B | C1B | H1B1 | 42.2° | 60.0° |
| H2B2 | C2B | C1B | H1B2 | 151.7° | 180.0° |
| N1 | C1B | H1B1 | H1B2 | 117.4° | 120.1° |
| C1B | N1 | C2C | C5C | 176.5° | 179.6° |
| C1B | N1 | C2C | N3 | 173.7° | 179.9° |
| C1B | N1 | C2C | H2C | 6.2° | 0.3° |
| C1B | N1 | C5C | C4C | 172.0° | 180.0° |
| C1B | N1 | C5C | H5C | 8.0° | 0.1° |
| H1B1 | C1B | N1 | C2C | 52.9° | 149.7° |
| H1B1 | C1B | N1 | C5C | 131.6° | 29.9° |
| H1B2 | C1B | N1 | C2C | 56.5° | 29.6° |
| H1B2 | C1B | N1 | C5C | 119.0° | 149.9° |
| N1 | C2C | N3 | H2C | 180.0° | 179.5° |
| N1 | C2C | N3 | C4C | 0.5° | 0.5° |
| C2C | N1 | C5C | C4C | 4.4° | 0.3° |
| C2C | N1 | C5C | H5C | 175.7° | 179.8° |
| C5C | N1 | C2C | N3 | 2.8° | 0.5° |
| C5C | N1 | C2C | H2C | 177.2° | 180.0° |
| N1 | C5C | C4C | N3 | 4.1° | 0.0° |
| N1 | C5C | C4C | H5C | 179.9° | 179.9° |
| N1 | C5C | C4C | H4C | 175.9° | 179.9° |
| C2C | N3 | C4C | C5C | 2.2° | 0.3° |
| C2C | N3 | C4C | H4C | 177.8° | 179.7° |
| H2C | C2C | N3 | C4C | 179.5° | 180.0° |
| N3 | C4C | C5C | H4C | 179.9° | 180.0° |
| N3 | C4C | C5C | H5C | 176.0° | 179.9° |
| H4C | C4C | C5C | H5C | 4.1° | 0.0° |
