S62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.40Å | 1.49Å | Aromatic |
| C2 | N15 | sing | 1.35Å | 1.36Å | Aromatic |
| S13 | C3 | sing | 1.76Å | 1.67Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | S28 | sing | 1.76Å | 1.60Å | |
| S13 | C14 | sing | 1.71Å | 1.75Å | Aromatic |
| C14 | S20 | sing | 1.76Å | 1.64Å | |
| C14 | N15 | doub | 1.28Å | 1.35Å | Aromatic |
| O24 | S20 | doub | 1.42Å | 1.48Å | |
| S20 | O22 | doub | 1.42Å | 1.48Å | |
| S20 | O26 | sing | 1.52Å | 1.48Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| O30 | S28 | doub | 1.42Å | 1.48Å | |
| S28 | O34 | doub | 1.42Å | 1.48Å | |
| S28 | O32 | sing | 1.52Å | 1.49Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.7° | 120.4° |
| C2 | C1 | H1 | 120.1° | 119.8° |
| C1 | C2 | C3 | 118.0° | 118.5° |
| C1 | C2 | N15 | 130.9° | 129.7° |
| C6 | C1 | H1 | 120.1° | 119.8° |
| C1 | C6 | C5 | 121.8° | 120.8° |
| C1 | C6 | S28 | 116.6° | 119.6° |
| C3 | C2 | N15 | 111.1° | 111.7° |
| C2 | C3 | S13 | 112.5° | 108.0° |
| C2 | C3 | C4 | 121.5° | 120.3° |
| C2 | N15 | C14 | 111.2° | 117.9° |
| S13 | C3 | C4 | 125.9° | 131.7° |
| C3 | S13 | C14 | 88.8° | 90.8° |
| C3 | C4 | C5 | 117.5° | 119.9° |
| C3 | C4 | H4 | 121.3° | 120.1° |
| C5 | C4 | H4 | 121.3° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C5 | C6 | S28 | 121.6° | 119.6° |
| C6 | S28 | O30 | 109.6° | 106.5° |
| C6 | S28 | O34 | 108.4° | 106.4° |
| C6 | S28 | O32 | 109.0° | 107.2° |
| S13 | C14 | S20 | 125.9° | 124.2° |
| S13 | C14 | N15 | 116.3° | 111.5° |
| S20 | C14 | N15 | 117.8° | 124.3° |
| C14 | S20 | O24 | 111.0° | 106.4° |
| C14 | S20 | O22 | 107.7° | 106.4° |
| C14 | S20 | O26 | 108.1° | 107.2° |
| O24 | S20 | O22 | 110.4° | 123.1° |
| O24 | S20 | O26 | 109.3° | 106.4° |
| O22 | S20 | O26 | 110.3° | 106.4° |
| S20 | O26 | HO26 | 109.5° | 114.0° |
| O30 | S28 | O34 | 110.8° | 123.2° |
| O30 | S28 | O32 | 109.5° | 106.4° |
| O34 | S28 | O32 | 109.5° | 106.3° |
| S28 | O32 | HO32 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | N15 | 179.9° | 179.9° |
| C1 | C2 | C3 | S13 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | S28 | 179.8° | 180.0° |
| C1 | C2 | N15 | C14 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | N15 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | S28 | 179.9° | 179.5° |
| C1 | C6 | C5 | H5 | 179.8° | 179.7° |
| C1 | C6 | S28 | O30 | 153.4° | 156.0° |
| C1 | C6 | S28 | O34 | 85.6° | 23.1° |
| C1 | C6 | S28 | O32 | 33.5° | 90.4° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | N15 | 0.2° | 0.0° |
| H1 | C1 | C6 | C5 | 179.7° | 179.8° |
| H1 | C1 | C6 | S28 | 0.2° | 0.3° |
| C2 | C3 | S13 | C4 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | S13 | C14 | 0.0° | 0.0° |
| C3 | C2 | N15 | C14 | 0.2° | 0.1° |
| N15 | C2 | C3 | S13 | 0.1° | 0.0° |
| N15 | C2 | C3 | C4 | 180.0° | 179.9° |
| C2 | N15 | C14 | S13 | 0.3° | 0.1° |
| C2 | N15 | C14 | S20 | 180.0° | 180.0° |
| S13 | C3 | C4 | C5 | 180.0° | 180.0° |
| S13 | C3 | C4 | H4 | 0.0° | 0.1° |
| C3 | S13 | C14 | S20 | 179.9° | 180.0° |
| C3 | S13 | C14 | N15 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | S13 | C14 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | S28 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.8° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C6 | S28 | O30 | 26.7° | 23.5° |
| C5 | C6 | S28 | O34 | 94.3° | 156.5° |
| C5 | C6 | S28 | O32 | 146.6° | 90.0° |
| H5 | C5 | C6 | S28 | 0.1° | 0.2° |
| C6 | S28 | O30 | O34 | 119.6° | 123.0° |
| C6 | S28 | O30 | O32 | 119.5° | 114.1° |
| C6 | S28 | O34 | O32 | 118.8° | 114.1° |
| C6 | S28 | O32 | HO32 | 118.4° | 180.0° |
| S13 | C14 | S20 | N15 | 179.8° | 180.0° |
| S13 | C14 | S20 | O24 | 10.9° | 113.5° |
| S13 | C14 | S20 | O22 | 110.0° | 113.6° |
| S13 | C14 | S20 | O26 | 130.8° | 0.0° |
| C14 | S20 | O24 | O22 | 119.4° | 122.9° |
| C14 | S20 | O24 | O26 | 119.2° | 114.1° |
| C14 | S20 | O22 | O26 | 117.8° | 114.1° |
| C14 | S20 | O26 | HO26 | 120.9° | 180.0° |
| N15 | C14 | S20 | O24 | 169.4° | 66.4° |
| N15 | C14 | S20 | O22 | 69.7° | 66.4° |
| N15 | C14 | S20 | O26 | 49.5° | 180.0° |
| O24 | S20 | O22 | O26 | 120.9° | 123.0° |
| O24 | S20 | O26 | HO26 | 0.0° | 66.4° |
| O22 | S20 | O26 | HO26 | 121.5° | 66.5° |
| O30 | S28 | O34 | O32 | 120.9° | 122.9° |
| O30 | S28 | O32 | HO32 | 121.7° | 66.4° |
| O34 | S28 | O32 | HO32 | 0.0° | 66.5° |
