81A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | O4 | doub | 1.42Å | 1.43Å | |
| S | O5 | doub | 1.42Å | 1.43Å | |
| S | C16 | sing | 1.81Å | 1.78Å | |
| S | C27 | sing | 1.76Å | 1.77Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.43Å | Aromatic |
| C26 | S20 | sing | 1.76Å | 1.86Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C2 | C2A | sing | 1.51Å | 1.49Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2A | H21A | sing | 1.09Å | 1.10Å | |
| C2A | H22A | sing | 1.09Å | 1.10Å | |
| C2A | H23A | sing | 1.09Å | 1.10Å | |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | O8 | sing | 1.36Å | 1.39Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | O7 | sing | 1.36Å | 1.40Å | |
| O8 | S20 | sing | 1.52Å | 1.59Å | |
| S20 | O21 | doub | 1.42Å | 1.44Å | |
| S20 | O22 | doub | 1.42Å | 1.44Å | |
| O7 | C10 | sing | 1.43Å | 1.46Å | |
| C10 | C14 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C14 | CEA | sing | 1.53Å | 1.55Å | |
| C14 | CEB | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| CEA | CEB | sing | 1.53Å | 1.55Å | |
| CEA | H141 | sing | 1.09Å | 1.10Å | |
| CEA | H142 | sing | 1.09Å | 1.10Å | |
| CEB | H143 | sing | 1.09Å | 1.10Å | |
| CEB | H144 | sing | 1.09Å | 1.10Å | |
| C15 | O16 | sing | 1.43Å | 1.42Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O16 | N10 | sing | 1.42Å | 1.28Å | |
| N10 | C17 | sing | 1.37Å | 1.32Å | |
| N10 | HE | sing | 0.97Å | 1.00Å | |
| C17 | N11 | doub | 1.30Å | 1.30Å | |
| C17 | N12 | sing | 1.37Å | 1.34Å | |
| N11 | HH12 | sing | 0.97Å | 1.00Å | |
| N12 | HH21 | sing | 0.97Å | 1.00Å | |
| N12 | HH22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S | O5 | 115.3° | 122.1° |
| O4 | S | C16 | 108.3° | 111.6° |
| O4 | S | C27 | 105.5° | 102.8° |
| O5 | S | C16 | 109.6° | 111.6° |
| O5 | S | C27 | 116.4° | 102.9° |
| C16 | S | C27 | 100.6° | 103.1° |
| S | C16 | H161 | 109.5° | 109.5° |
| S | C16 | H162 | 109.5° | 109.5° |
| S | C16 | H163 | 109.4° | 109.5° |
| S | C27 | C26 | 121.8° | 120.0° |
| S | C27 | C28 | 117.6° | 120.0° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.4° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| C25 | C26 | C27 | 118.6° | 120.0° |
| C25 | C26 | S20 | 120.1° | 120.0° |
| C26 | C25 | C24 | 120.9° | 120.0° |
| C26 | C25 | H25 | 119.6° | 120.0° |
| C27 | C26 | S20 | 121.2° | 120.0° |
| C26 | C27 | C28 | 120.6° | 120.0° |
| C26 | S20 | O8 | 108.8° | 107.4° |
| C26 | S20 | O21 | 117.1° | 105.7° |
| C26 | S20 | O22 | 103.6° | 105.8° |
| C24 | C25 | H25 | 119.5° | 120.0° |
| C25 | C24 | C23 | 119.2° | 120.0° |
| C25 | C24 | H24 | 120.4° | 119.9° |
| C23 | C24 | H24 | 120.4° | 120.0° |
| C24 | C23 | C28 | 121.3° | 120.0° |
| C24 | C23 | H23 | 119.3° | 120.0° |
| C28 | C23 | H23 | 119.3° | 120.0° |
| C23 | C28 | C27 | 119.3° | 120.0° |
| C23 | C28 | H28 | 120.3° | 120.0° |
| C27 | C28 | H28 | 120.3° | 120.0° |
| C2A | C2 | C1 | 119.3° | 120.0° |
| C2A | C2 | C3 | 120.4° | 120.0° |
| C2 | C2A | H21A | 109.5° | 109.5° |
| C2 | C2A | H22A | 109.5° | 109.5° |
| C2 | C2A | H23A | 109.5° | 109.4° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C2 | C1 | C6 | 120.1° | 120.1° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| H21A | C2A | H22A | 109.4° | 109.5° |
| H21A | C2A | H23A | 109.5° | 109.5° |
| H22A | C2A | H23A | 109.5° | 109.4° |
| C1 | C6 | C5 | 119.9° | 119.9° |
| C1 | C6 | O8 | 120.4° | 120.1° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C5 | C6 | O8 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.7° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| C6 | O8 | S20 | 119.9° | 106.8° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 118.9° | 119.9° |
| C3 | C4 | O7 | 122.3° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C5 | C4 | O7 | 118.8° | 120.1° |
| C4 | O7 | C10 | 114.7° | 106.8° |
| O8 | S20 | O21 | 108.8° | 105.7° |
| O8 | S20 | O22 | 110.6° | 105.8° |
| O21 | S20 | O22 | 107.8° | 125.4° |
| O7 | C10 | C14 | 111.4° | 109.5° |
| O7 | C10 | H101 | 108.8° | 109.5° |
| O7 | C10 | H102 | 108.4° | 109.4° |
| C14 | C10 | H101 | 108.9° | 109.6° |
| C14 | C10 | H102 | 108.4° | 109.4° |
| C10 | C14 | CEA | 121.7° | 117.5° |
| C10 | C14 | CEB | 119.6° | 117.5° |
| C10 | C14 | C15 | 119.2° | 115.5° |
| H101 | C10 | H102 | 111.0° | 109.4° |
| CEA | C14 | CEB | 59.9° | 60.0° |
| CEA | C14 | C15 | 109.7° | 117.5° |
| C14 | CEA | CEB | 59.6° | 60.0° |
| C14 | CEA | H141 | 131.1° | 117.5° |
| C14 | CEA | H142 | 136.2° | 117.5° |
| CEB | C14 | C15 | 112.8° | 117.5° |
| C14 | CEB | CEA | 60.5° | 60.0° |
| C14 | CEB | H143 | 130.6° | 117.5° |
| C14 | CEB | H144 | 135.7° | 117.4° |
| C14 | C15 | O16 | 117.8° | 109.5° |
| C14 | C15 | H151 | 106.8° | 109.5° |
| C14 | C15 | H152 | 104.9° | 109.5° |
| CEB | CEA | H141 | 131.1° | 117.5° |
| CEB | CEA | H142 | 136.2° | 117.5° |
| CEA | CEB | H143 | 130.6° | 117.5° |
| CEA | CEB | H144 | 135.7° | 117.5° |
| H141 | CEA | H142 | 74.4° | 115.5° |
| H143 | CEB | H144 | 75.1° | 115.6° |
| O16 | C15 | H151 | 106.8° | 109.5° |
| O16 | C15 | H152 | 104.9° | 109.4° |
| C15 | O16 | N10 | 112.8° | 106.8° |
| H151 | C15 | H152 | 116.2° | 109.5° |
| O16 | N10 | C17 | 120.1° | 120.0° |
| O16 | N10 | HE | 120.0° | 120.0° |
| C17 | N10 | HE | 120.0° | 120.0° |
| N10 | C17 | N11 | 120.6° | 120.1° |
| N10 | C17 | N12 | 119.7° | 120.0° |
| N11 | C17 | N12 | 119.7° | 120.0° |
| C17 | N11 | HH12 | 111.3° | 120.0° |
| C17 | N12 | HH21 | 111.3° | 120.1° |
| C17 | N12 | HH22 | 124.3° | 120.0° |
| HH21 | N12 | HH22 | 124.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S | O5 | C16 | 122.5° | 135.7° |
| O4 | S | O5 | C27 | 124.3° | 114.4° |
| O4 | S | C16 | C27 | 110.4° | 109.7° |
| O4 | S | C16 | H161 | 63.2° | 52.0° |
| O4 | S | C16 | H162 | 56.8° | 68.0° |
| O4 | S | C16 | H163 | 176.9° | 172.0° |
| O4 | S | C27 | C26 | 170.6° | 170.4° |
| O4 | S | C27 | C28 | 8.4° | 10.1° |
| O5 | S | C16 | C27 | 123.1° | 109.8° |
| O5 | S | C16 | H161 | 63.4° | 88.5° |
| O5 | S | C16 | H162 | 176.6° | 151.4° |
| O5 | S | C16 | H163 | 56.6° | 31.5° |
| O5 | S | C27 | C26 | 41.5° | 61.9° |
| O5 | S | C27 | C28 | 137.6° | 117.6° |
| S | C16 | H161 | H162 | 120.0° | 120.0° |
| S | C16 | H161 | H163 | 120.0° | 120.0° |
| S | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | S | C27 | C26 | 76.8° | 54.3° |
| C16 | S | C27 | C28 | 104.2° | 126.2° |
| C27 | S | C16 | H161 | 173.5° | 161.7° |
| C27 | S | C16 | H162 | 53.5° | 41.7° |
| C27 | S | C16 | H163 | 66.5° | 78.3° |
| S | C27 | C26 | C25 | 177.4° | 180.0° |
| S | C27 | C26 | C28 | 179.0° | 179.5° |
| S | C27 | C26 | S20 | 1.0° | 0.3° |
| S | C27 | C28 | C23 | 177.9° | 179.9° |
| S | C27 | C28 | H28 | 2.1° | 0.2° |
| H161 | C16 | H162 | H163 | 120.0° | 119.9° |
| C25 | C26 | C27 | S20 | 178.4° | 179.7° |
| C26 | C25 | C24 | H25 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.8° | 0.0° |
| C26 | C25 | C24 | H24 | 179.2° | 180.0° |
| C25 | C26 | C27 | C28 | 1.6° | 0.5° |
| C25 | C26 | S20 | O8 | 112.5° | 98.7° |
| C25 | C26 | S20 | O21 | 123.7° | 148.7° |
| C25 | C26 | S20 | O22 | 5.2° | 14.0° |
| C27 | C26 | C25 | C24 | 1.4° | 0.3° |
| C27 | C26 | C25 | H25 | 178.6° | 179.8° |
| C26 | C27 | C28 | C23 | 1.2° | 0.4° |
| C26 | C27 | C28 | H28 | 178.8° | 179.7° |
| C27 | C26 | S20 | O8 | 65.9° | 81.0° |
| C27 | C26 | S20 | O21 | 58.0° | 31.5° |
| C27 | C26 | S20 | O22 | 176.4° | 166.3° |
| S20 | C26 | C25 | C24 | 179.8° | 180.0° |
| S20 | C26 | C25 | H25 | 0.2° | 0.1° |
| S20 | C26 | C27 | C28 | 180.0° | 179.8° |
| C26 | S20 | O8 | C6 | 89.0° | 73.8° |
| C26 | S20 | O8 | O21 | 128.6° | 112.6° |
| C26 | S20 | O8 | O22 | 113.2° | 112.6° |
| C26 | S20 | O21 | O22 | 116.2° | 123.1° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C28 | 0.3° | 0.0° |
| C25 | C24 | C23 | H23 | 179.6° | 180.0° |
| H25 | C25 | C24 | C23 | 179.2° | 180.0° |
| H25 | C25 | C24 | H24 | 0.8° | 0.0° |
| C24 | C23 | C28 | H23 | 180.0° | 180.0° |
| C24 | C23 | C28 | C27 | 0.6° | 0.2° |
| C24 | C23 | C28 | H28 | 179.4° | 179.9° |
| H24 | C24 | C23 | C28 | 179.7° | 180.0° |
| H24 | C24 | C23 | H23 | 0.4° | 0.0° |
| C23 | C28 | C27 | H28 | 180.0° | 179.9° |
| H23 | C23 | C28 | C27 | 179.4° | 179.8° |
| H23 | C23 | C28 | H28 | 0.6° | 0.1° |
| C2A | C2 | C1 | C3 | 179.1° | 179.7° |
| C2 | C2A | H21A | H22A | 120.0° | 120.1° |
| C2 | C2A | H21A | H23A | 120.0° | 119.9° |
| C2 | C2A | H22A | H23A | 120.0° | 119.9° |
| C2A | C2 | C1 | C6 | 178.9° | 179.7° |
| C2A | C2 | C1 | H1 | 1.1° | 0.3° |
| C2A | C2 | C3 | C4 | 178.5° | 180.0° |
| C2A | C2 | C3 | H3 | 1.5° | 0.1° |
| C1 | C2 | C2A | H21A | 128.1° | 90.3° |
| C1 | C2 | C2A | H22A | 111.9° | 29.7° |
| C1 | C2 | C2A | H23A | 8.1° | 149.7° |
| C2 | C1 | C6 | H1 | 180.0° | 179.4° |
| C2 | C1 | C6 | C5 | 0.3° | 0.6° |
| C2 | C1 | C6 | O8 | 179.3° | 179.7° |
| C1 | C2 | C3 | C4 | 0.6° | 0.3° |
| C1 | C2 | C3 | H3 | 179.4° | 179.7° |
| C3 | C2 | C2A | H21A | 52.8° | 90.0° |
| C3 | C2 | C2A | H22A | 67.2° | 149.9° |
| C3 | C2 | C2A | H23A | 172.8° | 30.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.6° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.2° | 0.1° |
| C2 | C3 | C4 | O7 | 178.8° | 180.0° |
| H21A | C2A | H22A | H23A | 120.0° | 120.0° |
| C1 | C6 | C5 | O8 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.9° | 0.3° |
| C1 | C6 | C5 | H5 | 179.1° | 179.8° |
| C1 | C6 | O8 | S20 | 105.4° | 83.5° |
| C5 | C6 | C1 | H1 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | O7 | 178.7° | 180.0° |
| C5 | C6 | O8 | S20 | 74.2° | 96.2° |
| O8 | C6 | C1 | H1 | 0.7° | 0.3° |
| O8 | C6 | C5 | C4 | 178.8° | 180.0° |
| O8 | C6 | C5 | H5 | 1.2° | 0.1° |
| C6 | O8 | S20 | O21 | 142.4° | 173.6° |
| C6 | O8 | S20 | O22 | 24.2° | 38.8° |
| C3 | C4 | C5 | O7 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 178.7° | 179.9° |
| C3 | C4 | O7 | C10 | 38.2° | 180.0° |
| H3 | C3 | C4 | C5 | 178.8° | 180.0° |
| H3 | C3 | C4 | O7 | 1.2° | 0.1° |
| C5 | C4 | O7 | C10 | 141.8° | 0.1° |
| H5 | C5 | C4 | O7 | 1.3° | 0.1° |
| C4 | O7 | C10 | C14 | 165.5° | 179.9° |
| C4 | O7 | C10 | H101 | 45.5° | 59.9° |
| C4 | O7 | C10 | H102 | 75.3° | 60.0° |
| O8 | S20 | O21 | O22 | 120.0° | 123.1° |
| O7 | C10 | C14 | H101 | 120.0° | 120.1° |
| O7 | C10 | C14 | H102 | 119.2° | 120.0° |
| O7 | C10 | H101 | H102 | 119.2° | 119.9° |
| O7 | C10 | C14 | CEA | 102.4° | 180.0° |
| O7 | C10 | C14 | CEB | 173.3° | 111.4° |
| O7 | C10 | C14 | C15 | 40.8° | 34.4° |
| C14 | C10 | H101 | H102 | 119.3° | 120.0° |
| C10 | C14 | CEA | CEB | 108.2° | 107.5° |
| C10 | C14 | CEA | C15 | 146.3° | 144.9° |
| C10 | C14 | CEB | C15 | 147.9° | 145.1° |
| C10 | C14 | CEA | H141 | 11.8° | 0.0° |
| C10 | C14 | CEA | H142 | 125.1° | 145.0° |
| C10 | C14 | CEB | H143 | 128.3° | 0.0° |
| C10 | C14 | CEB | H144 | 15.0° | 145.0° |
| C10 | C14 | C15 | O16 | 61.4° | 34.5° |
| C10 | C14 | C15 | H151 | 58.7° | 85.5° |
| C10 | C14 | C15 | H152 | 177.5° | 154.4° |
| H101 | C10 | C14 | CEA | 137.6° | 59.9° |
| H101 | C10 | C14 | CEB | 66.7° | 128.6° |
| H101 | C10 | C14 | C15 | 79.2° | 85.7° |
| H102 | C10 | C14 | CEA | 16.8° | 60.0° |
| H102 | C10 | C14 | CEB | 54.1° | 8.6° |
| H102 | C10 | C14 | C15 | 160.0° | 154.3° |
| CEA | C14 | CEB | C15 | 100.4° | 107.5° |
| C14 | CEA | CEB | H141 | 120.0° | 107.5° |
| C14 | CEA | CEB | H142 | 126.7° | 107.5° |
| C14 | CEA | H141 | H142 | 138.7° | 145.7° |
| CEA | C14 | CEB | H143 | 120.0° | 107.5° |
| CEA | C14 | CEB | H144 | 126.8° | 107.5° |
| CEA | C14 | C15 | O16 | 85.9° | 179.9° |
| CEA | C14 | C15 | H151 | 154.1° | 60.1° |
| CEA | C14 | C15 | H152 | 30.2° | 60.0° |
| C14 | CEB | H143 | H144 | 138.4° | 145.6° |
| CEB | C14 | C15 | O16 | 150.6° | 111.3° |
| CEB | C14 | C15 | H151 | 89.3° | 128.7° |
| CEB | C14 | C15 | H152 | 34.5° | 8.6° |
| C15 | C14 | CEA | H141 | 134.5° | 145.0° |
| C15 | C14 | CEA | H142 | 21.1° | 0.0° |
| C15 | C14 | CEB | H143 | 19.6° | 145.0° |
| C15 | C14 | CEB | H144 | 132.9° | 0.0° |
| C14 | C15 | O16 | H151 | 120.0° | 120.0° |
| C14 | C15 | O16 | H152 | 116.1° | 119.9° |
| C14 | C15 | H151 | H152 | 116.6° | 120.0° |
| C14 | C15 | O16 | N10 | 52.5° | 180.0° |
| CEB | CEA | H141 | H142 | 138.8° | 145.6° |
| CEA | CEB | H143 | H144 | 138.4° | 145.7° |
| H141 | CEA | CEB | H143 | 120.0° | 0.1° |
| H141 | CEA | CEB | H144 | 6.7° | 145.0° |
| H142 | CEA | CEB | H143 | 6.6° | 145.0° |
| H142 | CEA | CEB | H144 | 106.6° | 0.1° |
| O16 | C15 | H151 | H152 | 116.6° | 120.0° |
| C15 | O16 | N10 | C17 | 102.8° | 179.9° |
| C15 | O16 | N10 | HE | 77.3° | 0.0° |
| H151 | C15 | O16 | N10 | 172.5° | 60.0° |
| H152 | C15 | O16 | N10 | 63.6° | 60.1° |
| O16 | N10 | C17 | HE | 180.0° | 180.0° |
| O16 | N10 | C17 | N11 | 175.8° | 0.0° |
| O16 | N10 | C17 | N12 | 5.6° | 180.0° |
| N10 | C17 | N11 | N12 | 178.6° | 179.9° |
| N10 | C17 | N11 | HH12 | 180.0° | 180.0° |
| N10 | C17 | N12 | HH21 | 0.7° | 180.0° |
| N10 | C17 | N12 | HH22 | 179.3° | 0.1° |
| HE | N10 | C17 | N11 | 4.2° | 180.0° |
| HE | N10 | C17 | N12 | 174.4° | 0.1° |
| N11 | C17 | N12 | HH21 | 179.3° | 0.0° |
| N11 | C17 | N12 | HH22 | 0.7° | 180.0° |
| N12 | C17 | N11 | HH12 | 1.4° | 0.1° |
| C17 | N12 | HH21 | HH22 | 180.0° | 180.0° |
