ENT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | S1 | sing | 1.42Å | 1.52Å | |
| O6 | HO6 | sing | 5.68Å | 0.95Å | |
| S1 | O4 | doub | 1.52Å | 1.49Å | |
| S1 | O5 | doub | 1.42Å | 1.49Å | |
| S1 | N1 | sing | 1.66Å | 1.61Å | |
| N1 | C5 | sing | 1.40Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C1 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C6 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| N2 | C11 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | O3 | doub | 1.21Å | 1.22Å | |
| C10 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | O2 | sing | 1.35Å | 1.47Å | |
| O2 | C12 | sing | 1.45Å | 1.44Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | O6 | HO6 | 117.5° | 75.6° |
| O6 | S1 | O4 | 117.4° | 105.8° |
| O6 | S1 | O5 | 114.8° | 125.4° |
| O6 | S1 | N1 | 97.4° | 105.8° |
| O4 | S1 | O5 | 118.4° | 105.7° |
| O4 | S1 | N1 | 100.6° | 107.4° |
| O5 | S1 | N1 | 102.8° | 105.8° |
| S1 | N1 | C5 | 129.0° | 120.0° |
| S1 | N1 | HN1 | 105.4° | 120.0° |
| C5 | N1 | HN1 | 105.4° | 120.1° |
| N1 | C5 | C4 | 121.3° | 120.2° |
| N1 | C5 | C2 | 116.6° | 120.2° |
| C4 | C5 | C2 | 122.0° | 119.6° |
| C5 | C4 | C1 | 122.2° | 119.8° |
| C5 | C4 | H4 | 119.1° | 120.1° |
| C5 | C2 | C6 | 115.5° | 120.5° |
| C5 | C2 | H2 | 122.1° | 119.8° |
| C1 | C4 | H4 | 118.7° | 120.2° |
| C4 | C1 | C3 | 116.2° | 120.7° |
| C4 | C1 | H1 | 122.1° | 119.7° |
| C3 | C1 | H1 | 121.7° | 119.6° |
| C1 | C3 | C6 | 121.1° | 119.6° |
| C1 | C3 | C7 | 117.3° | 117.6° |
| C6 | C2 | H2 | 122.4° | 119.8° |
| C2 | C6 | C8 | 114.3° | 117.7° |
| C2 | C6 | C3 | 123.0° | 119.9° |
| C8 | C6 | C3 | 122.7° | 122.3° |
| C6 | C8 | N2 | 112.5° | 109.7° |
| C6 | C8 | H81 | 111.1° | 109.5° |
| C6 | C8 | H82 | 111.1° | 109.4° |
| C6 | C3 | C7 | 121.6° | 122.8° |
| N2 | C8 | H81 | 111.1° | 109.4° |
| N2 | C8 | H82 | 111.1° | 109.4° |
| C8 | N2 | C9 | 120.9° | 117.3° |
| C8 | N2 | C11 | 122.4° | 121.4° |
| H81 | C8 | H82 | 99.2° | 109.4° |
| C9 | N2 | C11 | 116.7° | 121.3° |
| N2 | C9 | C10 | 114.9° | 109.8° |
| N2 | C9 | C7 | 113.9° | 107.9° |
| N2 | C9 | H9 | 102.0° | 109.7° |
| N2 | C11 | O1 | 122.4° | 120.1° |
| N2 | C11 | O2 | 118.0° | 120.0° |
| C10 | C9 | C7 | 109.1° | 109.8° |
| C10 | C9 | H9 | 107.6° | 109.8° |
| C9 | C10 | O3 | 116.0° | 120.0° |
| C9 | C10 | N3 | 123.9° | 120.0° |
| C7 | C9 | H9 | 108.7° | 109.8° |
| C9 | C7 | C3 | 107.8° | 110.9° |
| C9 | C7 | H71 | 112.9° | 109.2° |
| C9 | C7 | H72 | 112.8° | 109.2° |
| O3 | C10 | N3 | 120.1° | 120.0° |
| C10 | N3 | C16 | 128.0° | 119.9° |
| C10 | N3 | HN3 | 111.0° | 120.0° |
| C16 | N3 | HN3 | 121.0° | 120.0° |
| N3 | C16 | H161 | 105.7° | 109.5° |
| N3 | C16 | H162 | 128.0° | 109.4° |
| N3 | C16 | H163 | 105.7° | 109.5° |
| H161 | C16 | H162 | 105.7° | 109.4° |
| H161 | C16 | H163 | 103.6° | 109.5° |
| H162 | C16 | H163 | 105.7° | 109.5° |
| C3 | C7 | H71 | 112.8° | 109.2° |
| C3 | C7 | H72 | 112.8° | 109.2° |
| H71 | C7 | H72 | 97.6° | 109.1° |
| O1 | C11 | O2 | 119.5° | 120.0° |
| C11 | O2 | C12 | 114.2° | 120.0° |
| O2 | C12 | C15 | 115.1° | 109.5° |
| O2 | C12 | C14 | 115.8° | 109.5° |
| O2 | C12 | C13 | 110.0° | 109.4° |
| C15 | C12 | C14 | 103.8° | 109.5° |
| C15 | C12 | C13 | 102.8° | 109.5° |
| C12 | C15 | H151 | 110.2° | 109.5° |
| C12 | C15 | H152 | 115.1° | 109.4° |
| C12 | C15 | H153 | 110.2° | 109.5° |
| C14 | C12 | C13 | 108.4° | 109.5° |
| C12 | C14 | H141 | 109.9° | 109.5° |
| C12 | C14 | H142 | 115.8° | 109.5° |
| C12 | C14 | H143 | 109.9° | 109.5° |
| C12 | C13 | H131 | 112.0° | 109.5° |
| C12 | C13 | H132 | 110.0° | 109.5° |
| C12 | C13 | H133 | 112.0° | 109.5° |
| H151 | C15 | H152 | 110.1° | 109.5° |
| H151 | C15 | H153 | 100.1° | 109.5° |
| H152 | C15 | H153 | 110.1° | 109.5° |
| H141 | C14 | H142 | 109.9° | 109.4° |
| H141 | C14 | H143 | 100.3° | 109.5° |
| H142 | C14 | H143 | 109.9° | 109.5° |
| H131 | C13 | H132 | 112.0° | 109.4° |
| H131 | C13 | H133 | 98.4° | 109.4° |
| H132 | C13 | H133 | 112.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | S1 | O4 | O5 | 144.9° | 134.8° |
| O6 | S1 | O4 | N1 | 104.1° | 112.6° |
| O6 | S1 | O5 | N1 | 104.5° | 123.2° |
| O6 | S1 | N1 | C5 | 178.3° | 47.6° |
| O6 | S1 | N1 | HN1 | 53.0° | 132.4° |
| HO6 | O6 | S1 | O4 | 180.0° | 73.7° |
| HO6 | O6 | S1 | O5 | 33.9° | 163.2° |
| HO6 | O6 | S1 | N1 | 73.9° | 40.0° |
| O4 | S1 | O5 | N1 | 109.7° | 113.7° |
| O4 | S1 | N1 | C5 | 58.5° | 65.0° |
| O4 | S1 | N1 | HN1 | 66.8° | 115.0° |
| O5 | S1 | N1 | C5 | 64.1° | 177.6° |
| O5 | S1 | N1 | HN1 | 170.6° | 2.4° |
| S1 | N1 | C5 | HN1 | 125.2° | 180.0° |
| S1 | N1 | C5 | C4 | 82.5° | 45.0° |
| S1 | N1 | C5 | C2 | 99.4° | 135.0° |
| N1 | C5 | C4 | C2 | 178.0° | 180.0° |
| N1 | C5 | C4 | C1 | 179.0° | 179.8° |
| N1 | C5 | C4 | H4 | 1.0° | 0.3° |
| N1 | C5 | C2 | C6 | 178.0° | 180.0° |
| N1 | C5 | C2 | H2 | 2.0° | 0.0° |
| HN1 | N1 | C5 | C4 | 42.8° | 135.0° |
| HN1 | N1 | C5 | C2 | 135.3° | 45.0° |
| C5 | C4 | C1 | H4 | 180.0° | 180.0° |
| C5 | C4 | C1 | C3 | 0.9° | 0.1° |
| C5 | C4 | C1 | H1 | 179.1° | 179.9° |
| C4 | C5 | C2 | C6 | 0.1° | 0.0° |
| C4 | C5 | C2 | H2 | 179.9° | 180.0° |
| C2 | C5 | C4 | C1 | 0.9° | 0.3° |
| C2 | C5 | C4 | H4 | 179.1° | 179.7° |
| C5 | C2 | C6 | H2 | 180.0° | 180.0° |
| C5 | C2 | C6 | C8 | 178.4° | 178.8° |
| C5 | C2 | C6 | C3 | 1.2° | 0.5° |
| C4 | C1 | C3 | H1 | 180.0° | 180.0° |
| C4 | C1 | C3 | C6 | 0.2° | 0.4° |
| C4 | C1 | C3 | C7 | 179.8° | 179.6° |
| H4 | C4 | C1 | C3 | 179.1° | 179.9° |
| H4 | C4 | C1 | H1 | 0.9° | 0.1° |
| C1 | C3 | C6 | C2 | 1.2° | 0.6° |
| C1 | C3 | C6 | C8 | 178.3° | 178.6° |
| C1 | C3 | C6 | C7 | 179.7° | 179.9° |
| C1 | C3 | C7 | C9 | 147.1° | 159.9° |
| C1 | C3 | C7 | H71 | 21.9° | 39.5° |
| C1 | C3 | C7 | H72 | 87.6° | 79.7° |
| H1 | C1 | C3 | C6 | 179.8° | 179.6° |
| H1 | C1 | C3 | C7 | 0.2° | 0.4° |
| C2 | C6 | C8 | C3 | 179.6° | 179.3° |
| C2 | C6 | C8 | N2 | 167.8° | 169.2° |
| C2 | C6 | C8 | H81 | 42.5° | 70.7° |
| C2 | C6 | C8 | H82 | 66.9° | 49.2° |
| C2 | C6 | C3 | C7 | 179.1° | 179.3° |
| H2 | C2 | C6 | C8 | 1.6° | 1.2° |
| H2 | C2 | C6 | C3 | 178.8° | 179.5° |
| C6 | C8 | N2 | H81 | 125.3° | 120.1° |
| C6 | C8 | N2 | H82 | 125.3° | 120.1° |
| C6 | C8 | H81 | H82 | 117.0° | 119.9° |
| C6 | C8 | N2 | C9 | 9.7° | 44.4° |
| C6 | C8 | N2 | C11 | 169.0° | 135.6° |
| C8 | C6 | C3 | C7 | 1.4° | 1.4° |
| C3 | C6 | C8 | N2 | 11.8° | 11.6° |
| C3 | C6 | C8 | H81 | 137.1° | 108.5° |
| C3 | C6 | C8 | H82 | 113.5° | 131.6° |
| C6 | C3 | C7 | C9 | 32.6° | 20.1° |
| C6 | C3 | C7 | H71 | 157.8° | 140.5° |
| C6 | C3 | C7 | H72 | 92.7° | 100.2° |
| N2 | C8 | H81 | H82 | 117.0° | 119.8° |
| C8 | N2 | C9 | C11 | 178.8° | 179.9° |
| C8 | N2 | C9 | C10 | 83.9° | 176.2° |
| C8 | N2 | C9 | C7 | 43.1° | 64.2° |
| C8 | N2 | C9 | H9 | 160.0° | 55.4° |
| C8 | N2 | C11 | O1 | 0.8° | 173.2° |
| C8 | N2 | C11 | O2 | 177.3° | 6.9° |
| H81 | C8 | N2 | C9 | 115.6° | 75.7° |
| H81 | C8 | N2 | C11 | 65.7° | 104.3° |
| H82 | C8 | N2 | C9 | 135.0° | 164.4° |
| H82 | C8 | N2 | C11 | 43.8° | 15.5° |
| N2 | C9 | C10 | C7 | 129.4° | 118.5° |
| N2 | C9 | C10 | H9 | 112.8° | 120.7° |
| N2 | C9 | C7 | H9 | 113.0° | 119.6° |
| N2 | C9 | C10 | O3 | 163.1° | 70.2° |
| N2 | C9 | C10 | N3 | 16.7° | 109.7° |
| N2 | C9 | C7 | C3 | 51.5° | 47.4° |
| N2 | C9 | C7 | H71 | 176.8° | 167.8° |
| N2 | C9 | C7 | H72 | 73.7° | 72.9° |
| C9 | N2 | C11 | O1 | 179.6° | 6.9° |
| C9 | N2 | C11 | O2 | 1.5° | 173.1° |
| C11 | N2 | C9 | C10 | 97.3° | 3.9° |
| C11 | N2 | C9 | C7 | 135.7° | 115.8° |
| C11 | N2 | C9 | H9 | 18.8° | 124.6° |
| N2 | C11 | O1 | O2 | 178.1° | 179.9° |
| N2 | C11 | O2 | C12 | 133.1° | 180.0° |
| C10 | C9 | C7 | H9 | 117.1° | 120.8° |
| C9 | C10 | O3 | N3 | 179.8° | 179.9° |
| C9 | C10 | N3 | C16 | 179.7° | 180.0° |
| C9 | C10 | N3 | HN3 | 0.3° | 0.0° |
| C10 | C9 | C7 | C3 | 78.4° | 167.1° |
| C10 | C9 | C7 | H71 | 46.8° | 72.5° |
| C10 | C9 | C7 | H72 | 156.4° | 46.8° |
| C7 | C9 | C10 | O3 | 33.7° | 48.3° |
| C7 | C9 | C10 | N3 | 146.1° | 131.8° |
| C9 | C7 | C3 | H71 | 125.3° | 120.4° |
| C9 | C7 | C3 | H72 | 125.3° | 120.4° |
| C9 | C7 | H71 | H72 | 118.8° | 119.3° |
| H9 | C9 | C10 | O3 | 84.1° | 169.0° |
| H9 | C9 | C10 | N3 | 96.1° | 11.1° |
| H9 | C9 | C7 | C3 | 164.5° | 72.1° |
| H9 | C9 | C7 | H71 | 70.2° | 48.3° |
| H9 | C9 | C7 | H72 | 39.3° | 167.5° |
| O3 | C10 | N3 | C16 | 0.1° | 0.1° |
| O3 | C10 | N3 | HN3 | 179.9° | 179.9° |
| C10 | N3 | C16 | HN3 | 180.0° | 180.0° |
| C10 | N3 | C16 | H161 | 54.7° | 60.0° |
| C10 | N3 | C16 | H162 | 180.0° | 180.0° |
| C10 | N3 | C16 | H163 | 54.8° | 60.1° |
| N3 | C16 | H161 | H162 | 138.0° | 120.0° |
| N3 | C16 | H161 | H163 | 111.0° | 120.1° |
| N3 | C16 | H162 | H163 | 125.2° | 120.0° |
| HN3 | N3 | C16 | H161 | 125.2° | 120.0° |
| HN3 | N3 | C16 | H162 | 0.0° | 0.0° |
| HN3 | N3 | C16 | H163 | 125.2° | 120.0° |
| H161 | C16 | H162 | H163 | 109.5° | 120.0° |
| C3 | C7 | H71 | H72 | 118.7° | 119.3° |
| O1 | C11 | O2 | C12 | 45.0° | 0.1° |
| C11 | O2 | C12 | C15 | 99.9° | 60.0° |
| C11 | O2 | C12 | C14 | 21.4° | 180.0° |
| C11 | O2 | C12 | C13 | 144.6° | 60.1° |
| O2 | C12 | C15 | C14 | 127.6° | 120.0° |
| O2 | C12 | C15 | C13 | 119.5° | 120.0° |
| O2 | C12 | C14 | C13 | 124.1° | 119.9° |
| O2 | C12 | C15 | H151 | 54.8° | 60.0° |
| O2 | C12 | C15 | H152 | 180.0° | 180.0° |
| O2 | C12 | C15 | H153 | 54.8° | 60.0° |
| O2 | C12 | C14 | H141 | 54.7° | 60.0° |
| O2 | C12 | C14 | H142 | 180.0° | 180.0° |
| O2 | C12 | C14 | H143 | 54.7° | 60.1° |
| O2 | C12 | C13 | H131 | 54.7° | 60.0° |
| O2 | C12 | C13 | H132 | 180.0° | 180.0° |
| O2 | C12 | C13 | H133 | 54.8° | 59.9° |
| C15 | C12 | C14 | C13 | 108.8° | 120.1° |
| C12 | C15 | H151 | H152 | 128.0° | 120.0° |
| C12 | C15 | H151 | H153 | 116.0° | 120.0° |
| C12 | C15 | H152 | H153 | 125.3° | 120.0° |
| C15 | C12 | C14 | H141 | 178.1° | 180.0° |
| C15 | C12 | C14 | H142 | 52.8° | 60.0° |
| C15 | C12 | C14 | H143 | 72.4° | 59.9° |
| C15 | C12 | C13 | H131 | 68.3° | 60.0° |
| C15 | C12 | C13 | H132 | 56.9° | 60.0° |
| C15 | C12 | C13 | H133 | 177.8° | 180.0° |
| C14 | C12 | C15 | H151 | 72.8° | 60.0° |
| C14 | C12 | C15 | H152 | 52.4° | 60.0° |
| C14 | C12 | C15 | H153 | 177.7° | 180.0° |
| C12 | C14 | H141 | H142 | 128.6° | 120.0° |
| C12 | C14 | H141 | H143 | 115.7° | 120.0° |
| C12 | C14 | H142 | H143 | 125.3° | 120.0° |
| C14 | C12 | C13 | H131 | 177.8° | 180.0° |
| C14 | C12 | C13 | H132 | 52.5° | 60.1° |
| C14 | C12 | C13 | H133 | 72.7° | 60.0° |
| C13 | C12 | C15 | H151 | 174.3° | 180.0° |
| C13 | C12 | C15 | H152 | 60.5° | 60.0° |
| C13 | C12 | C15 | H153 | 64.8° | 60.0° |
| C13 | C12 | C14 | H141 | 69.4° | 60.0° |
| C13 | C12 | C14 | H142 | 55.9° | 60.0° |
| C13 | C12 | C14 | H143 | 178.8° | 180.0° |
| C12 | C13 | H131 | H132 | 124.1° | 120.0° |
| C12 | C13 | H131 | H133 | 117.9° | 120.0° |
| C12 | C13 | H132 | H133 | 125.3° | 120.1° |
| H151 | C15 | H152 | H153 | 109.5° | 120.0° |
| H141 | C14 | H142 | H143 | 109.5° | 120.0° |
| H131 | C13 | H132 | H133 | 109.5° | 119.9° |
