INL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O2 | doub | 1.42Å | 1.40Å | |
| S1 | O3 | doub | 1.42Å | 1.39Å | |
| S1 | N4 | sing | 1.66Å | 1.45Å | |
| S1 | C5 | sing | 1.76Å | 1.59Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | doub | 1.35Å | 1.42Å | Aromatic |
| C5 | S9 | sing | 1.79Å | 1.52Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.46Å | Aromatic |
| C7 | C10 | sing | 1.49Å | 1.46Å | |
| C8 | S9 | sing | 1.76Å | 1.49Å | Aromatic |
| C8 | S13 | sing | 1.75Å | 1.50Å | |
| C10 | C11 | doub | 1.32Å | 1.55Å | |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | N12 | sing | 1.39Å | 1.53Å | |
| C11 | C16 | sing | 1.51Å | 1.50Å | |
| N12 | S13 | sing | 1.68Å | 1.49Å | |
| N12 | C24 | sing | 1.40Å | 1.45Å | |
| S13 | O14 | doub | 1.42Å | 1.39Å | |
| S13 | O15 | doub | 1.42Å | 1.37Å | |
| C16 | N22 | sing | 1.47Å | 1.62Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | N22 | sing | 1.47Å | 1.55Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | O19 | sing | 1.43Å | 1.56Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| O19 | C20 | sing | 1.43Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C21 | N22 | sing | 1.47Å | 1.60Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C23 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | H231 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.39Å | 1.45Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.46Å | Aromatic |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | sing | 1.38Å | 1.49Å | Aromatic |
| C26 | H261 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.39Å | 1.48Å | Aromatic |
| C27 | H271 | sing | 1.08Å | 1.10Å | |
| C28 | O29 | sing | 1.36Å | 1.35Å | |
| O29 | C30 | sing | 1.43Å | 1.67Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| C30 | H303 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O3 | 109.2° | 125.4° |
| O2 | S1 | N4 | 108.1° | 105.8° |
| O2 | S1 | C5 | 109.4° | 105.8° |
| O3 | S1 | N4 | 111.7° | 105.7° |
| O3 | S1 | C5 | 110.1° | 105.8° |
| N4 | S1 | C5 | 108.2° | 107.3° |
| S1 | N4 | HN41 | 108.1° | 120.0° |
| S1 | N4 | HN42 | 112.8° | 120.0° |
| S1 | C5 | C6 | 123.7° | 128.8° |
| S1 | C5 | S9 | 130.2° | 128.9° |
| HN41 | N4 | HN42 | 112.8° | 120.0° |
| C6 | C5 | S9 | 106.1° | 102.3° |
| C5 | C6 | C7 | 110.5° | 120.0° |
| C5 | C6 | H61 | 124.5° | 120.0° |
| C5 | S9 | C8 | 108.1° | 97.6° |
| C7 | C6 | H61 | 125.1° | 120.0° |
| C6 | C7 | C8 | 110.3° | 115.3° |
| C6 | C7 | C10 | 131.8° | 126.7° |
| C8 | C7 | C10 | 117.9° | 118.0° |
| C7 | C8 | S9 | 105.1° | 104.7° |
| C7 | C8 | S13 | 120.8° | 123.2° |
| C7 | C10 | C11 | 125.7° | 122.9° |
| C7 | C10 | H101 | 113.7° | 118.5° |
| S9 | C8 | S13 | 133.3° | 132.1° |
| C8 | S13 | N12 | 119.4° | 102.9° |
| C8 | S13 | O14 | 109.8° | 106.5° |
| C8 | S13 | O15 | 108.4° | 106.4° |
| C11 | C10 | H101 | 120.6° | 118.5° |
| C10 | C11 | N12 | 112.8° | 126.3° |
| C10 | C11 | C16 | 128.4° | 116.8° |
| N12 | C11 | C16 | 118.6° | 116.9° |
| C11 | N12 | S13 | 120.9° | 117.8° |
| C11 | N12 | C24 | 107.5° | 121.1° |
| C11 | C16 | N22 | 92.2° | 109.4° |
| C11 | C16 | H161 | 119.0° | 109.5° |
| C11 | C16 | H162 | 119.0° | 109.5° |
| S13 | N12 | C24 | 111.0° | 121.1° |
| N12 | S13 | O14 | 100.6° | 106.5° |
| N12 | S13 | O15 | 109.3° | 106.3° |
| N12 | C24 | C23 | 120.2° | 120.1° |
| N12 | C24 | C25 | 120.4° | 120.0° |
| O14 | S13 | O15 | 108.8° | 126.1° |
| N22 | C16 | H161 | 119.1° | 109.5° |
| N22 | C16 | H162 | 119.1° | 109.5° |
| C16 | N22 | C17 | 113.6° | 106.7° |
| C16 | N22 | C21 | 112.5° | 106.7° |
| H161 | C16 | H162 | 91.0° | 109.5° |
| C18 | C17 | N22 | 110.5° | 109.5° |
| C18 | C17 | H171 | 111.8° | 109.5° |
| C18 | C17 | H172 | 111.8° | 109.4° |
| C17 | C18 | O19 | 111.4° | 109.7° |
| C17 | C18 | H181 | 111.5° | 109.4° |
| C17 | C18 | H182 | 111.5° | 109.5° |
| N22 | C17 | H171 | 111.8° | 109.5° |
| N22 | C17 | H172 | 111.8° | 109.5° |
| C17 | N22 | C21 | 112.4° | 106.7° |
| H171 | C17 | H172 | 98.5° | 109.4° |
| O19 | C18 | H181 | 111.5° | 109.4° |
| O19 | C18 | H182 | 111.5° | 109.5° |
| C18 | O19 | C20 | 113.9° | 107.1° |
| H181 | C18 | H182 | 98.9° | 109.4° |
| O19 | C20 | C21 | 114.1° | 109.7° |
| O19 | C20 | H201 | 110.5° | 109.4° |
| O19 | C20 | H202 | 110.5° | 109.4° |
| C21 | C20 | H201 | 110.5° | 109.5° |
| C21 | C20 | H202 | 110.5° | 109.5° |
| C20 | C21 | N22 | 111.4° | 109.5° |
| C20 | C21 | H211 | 111.5° | 109.4° |
| C20 | C21 | H212 | 111.6° | 109.5° |
| H201 | C20 | H202 | 99.9° | 109.4° |
| N22 | C21 | H211 | 111.5° | 109.5° |
| N22 | C21 | H212 | 111.5° | 109.5° |
| H211 | C21 | H212 | 98.9° | 109.5° |
| C24 | C23 | C28 | 125.0° | 119.9° |
| C24 | C23 | H231 | 118.1° | 120.0° |
| C23 | C24 | C25 | 119.3° | 119.9° |
| C28 | C23 | H231 | 116.9° | 120.0° |
| C23 | C28 | C27 | 112.4° | 119.9° |
| C23 | C28 | O29 | 124.7° | 120.0° |
| C24 | C25 | C26 | 123.2° | 120.0° |
| C24 | C25 | H251 | 118.0° | 120.0° |
| C26 | C25 | H251 | 118.8° | 119.9° |
| C25 | C26 | C27 | 111.6° | 120.1° |
| C25 | C26 | H261 | 123.5° | 119.9° |
| C27 | C26 | H261 | 124.9° | 119.9° |
| C26 | C27 | C28 | 128.5° | 120.1° |
| C26 | C27 | H271 | 115.9° | 119.9° |
| C28 | C27 | H271 | 115.6° | 119.9° |
| C27 | C28 | O29 | 122.9° | 120.0° |
| C28 | O29 | C30 | 125.5° | 106.8° |
| O29 | C30 | H301 | 125.5° | 109.5° |
| O29 | C30 | H302 | 106.6° | 109.5° |
| O29 | C30 | H303 | 106.5° | 109.4° |
| H301 | C30 | H302 | 106.6° | 109.5° |
| H301 | C30 | H303 | 106.5° | 109.4° |
| H302 | C30 | H303 | 103.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O3 | N4 | 119.6° | 123.1° |
| O2 | S1 | O3 | C5 | 120.2° | 123.2° |
| O2 | S1 | N4 | C5 | 118.4° | 112.6° |
| O2 | S1 | N4 | HN41 | 179.9° | 67.4° |
| O2 | S1 | N4 | HN42 | 54.7° | 112.6° |
| O2 | S1 | C5 | C6 | 77.7° | 157.4° |
| O2 | S1 | C5 | S9 | 103.8° | 22.5° |
| O3 | S1 | N4 | C5 | 121.4° | 112.6° |
| O3 | S1 | N4 | HN41 | 59.8° | 67.5° |
| O3 | S1 | N4 | HN42 | 65.5° | 112.6° |
| O3 | S1 | C5 | C6 | 162.2° | 22.5° |
| O3 | S1 | C5 | S9 | 16.3° | 157.4° |
| S1 | N4 | HN41 | HN42 | 125.3° | 179.9° |
| N4 | S1 | C5 | C6 | 39.8° | 90.0° |
| N4 | S1 | C5 | S9 | 138.6° | 90.1° |
| C5 | S1 | N4 | HN41 | 61.6° | 180.0° |
| C5 | S1 | N4 | HN42 | 173.1° | 0.0° |
| S1 | C5 | C6 | S9 | 178.7° | 179.9° |
| S1 | C5 | C6 | C7 | 178.6° | 179.7° |
| S1 | C5 | C6 | H61 | 1.4° | 0.3° |
| S1 | C5 | S9 | C8 | 178.3° | 179.8° |
| C5 | C6 | C7 | H61 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.9° |
| C5 | C6 | C7 | C10 | 177.7° | 179.9° |
| C6 | C5 | S9 | C8 | 0.3° | 0.1° |
| S9 | C5 | C6 | C7 | 0.2° | 0.4° |
| S9 | C5 | C6 | H61 | 179.9° | 179.6° |
| C5 | S9 | C8 | C7 | 0.4° | 0.5° |
| C5 | S9 | C8 | S13 | 170.1° | 179.4° |
| C6 | C7 | C8 | C10 | 178.1° | 179.2° |
| C6 | C7 | C8 | S9 | 0.3° | 0.9° |
| C6 | C7 | C8 | S13 | 171.6° | 179.1° |
| C6 | C7 | C10 | C11 | 179.1° | 168.5° |
| C6 | C7 | C10 | H101 | 0.9° | 11.5° |
| H61 | C6 | C7 | C8 | 179.9° | 179.1° |
| H61 | C6 | C7 | C10 | 2.3° | 0.1° |
| C7 | C8 | S9 | S13 | 169.8° | 180.0° |
| C8 | C7 | C10 | C11 | 3.3° | 12.3° |
| C8 | C7 | C10 | H101 | 176.8° | 167.7° |
| C7 | C8 | S13 | N12 | 17.2° | 20.3° |
| C7 | C8 | S13 | O14 | 98.0° | 132.0° |
| C7 | C8 | S13 | O15 | 143.3° | 91.3° |
| C10 | C7 | C8 | S9 | 177.9° | 179.9° |
| C10 | C7 | C8 | S13 | 6.5° | 0.1° |
| C7 | C10 | C11 | H101 | 180.0° | 180.0° |
| C7 | C10 | C11 | N12 | 2.1° | 2.4° |
| C7 | C10 | C11 | C16 | 174.1° | 177.5° |
| S9 | C8 | S13 | N12 | 174.3° | 159.8° |
| S9 | C8 | S13 | O14 | 70.5° | 48.0° |
| S9 | C8 | S13 | O15 | 48.2° | 88.6° |
| C8 | S13 | N12 | C11 | 18.4° | 32.7° |
| C8 | S13 | N12 | O14 | 120.0° | 111.8° |
| C8 | S13 | N12 | O15 | 125.6° | 111.7° |
| C8 | S13 | N12 | C24 | 109.0° | 147.1° |
| C8 | S13 | O14 | O15 | 118.5° | 125.4° |
| C10 | C11 | N12 | C16 | 176.6° | 179.9° |
| C10 | C11 | N12 | S13 | 8.7° | 28.1° |
| C10 | C11 | N12 | C24 | 120.1° | 151.7° |
| C10 | C11 | C16 | N22 | 137.6° | 113.3° |
| C10 | C11 | C16 | H161 | 12.3° | 6.6° |
| C10 | C11 | C16 | H162 | 97.1° | 126.7° |
| H101 | C10 | C11 | N12 | 177.9° | 177.6° |
| H101 | C10 | C11 | C16 | 5.9° | 2.5° |
| C11 | N12 | S13 | C24 | 127.3° | 179.8° |
| C11 | N12 | S13 | O14 | 101.6° | 144.4° |
| C11 | N12 | S13 | O15 | 144.0° | 79.0° |
| N12 | C11 | C16 | N22 | 46.4° | 66.8° |
| N12 | C11 | C16 | H161 | 171.7° | 173.3° |
| N12 | C11 | C16 | H162 | 78.9° | 53.2° |
| C11 | N12 | C24 | C23 | 144.0° | 90.3° |
| C11 | N12 | C24 | C25 | 39.8° | 89.9° |
| C16 | C11 | N12 | S13 | 174.7° | 151.8° |
| C16 | C11 | N12 | C24 | 56.5° | 28.4° |
| C11 | C16 | N22 | H161 | 125.3° | 120.0° |
| C11 | C16 | N22 | H162 | 125.3° | 120.0° |
| C11 | C16 | H161 | H162 | 124.4° | 120.0° |
| C11 | C16 | N22 | C17 | 178.1° | 176.1° |
| C11 | C16 | N22 | C21 | 52.7° | 62.4° |
| N12 | S13 | O14 | O15 | 114.8° | 125.3° |
| S13 | N12 | C24 | C23 | 81.7° | 89.9° |
| S13 | N12 | C24 | C25 | 94.5° | 89.9° |
| C24 | N12 | S13 | O14 | 131.0° | 35.4° |
| C24 | N12 | S13 | O15 | 16.7° | 101.2° |
| N12 | C24 | C23 | C25 | 176.3° | 179.8° |
| N12 | C24 | C23 | C28 | 174.7° | 179.6° |
| N12 | C24 | C23 | H231 | 5.4° | 0.2° |
| N12 | C24 | C25 | C26 | 176.7° | 179.9° |
| N12 | C24 | C25 | H251 | 3.3° | 0.1° |
| N22 | C16 | H161 | H162 | 124.5° | 120.0° |
| C16 | N22 | C17 | C18 | 175.4° | 173.1° |
| C16 | N22 | C17 | C21 | 129.2° | 113.7° |
| C16 | N22 | C17 | H171 | 50.2° | 53.0° |
| C16 | N22 | C17 | H172 | 59.3° | 66.9° |
| C16 | N22 | C21 | C20 | 177.9° | 173.1° |
| C16 | N22 | C21 | H211 | 56.8° | 67.0° |
| C16 | N22 | C21 | H212 | 52.6° | 53.0° |
| H161 | C16 | N22 | C17 | 56.6° | 56.2° |
| H161 | C16 | N22 | C21 | 72.5° | 57.5° |
| H162 | C16 | N22 | C17 | 52.8° | 63.9° |
| H162 | C16 | N22 | C21 | 178.0° | 177.6° |
| C18 | C17 | N22 | H171 | 125.3° | 120.1° |
| C18 | C17 | N22 | H172 | 125.3° | 120.0° |
| C18 | C17 | H171 | H172 | 117.7° | 119.9° |
| C17 | C18 | O19 | H181 | 125.3° | 120.0° |
| C17 | C18 | O19 | H182 | 125.3° | 120.1° |
| C17 | C18 | H181 | H182 | 117.3° | 119.9° |
| C17 | C18 | O19 | C20 | 52.1° | 63.2° |
| C18 | C17 | N22 | C21 | 55.4° | 59.4° |
| N22 | C17 | H171 | H172 | 117.7° | 120.0° |
| N22 | C17 | C18 | O19 | 54.7° | 63.0° |
| N22 | C17 | C18 | H181 | 180.0° | 177.1° |
| N22 | C17 | C18 | H182 | 70.6° | 57.2° |
| C17 | N22 | C21 | C20 | 52.4° | 59.3° |
| C17 | N22 | C21 | H211 | 72.9° | 179.3° |
| C17 | N22 | C21 | H212 | 177.7° | 60.7° |
| H171 | C17 | C18 | O19 | 179.9° | 57.1° |
| H171 | C17 | C18 | H181 | 54.8° | 62.8° |
| H171 | C17 | C18 | H182 | 54.6° | 177.3° |
| H171 | C17 | N22 | C21 | 179.3° | 60.7° |
| H172 | C17 | C18 | O19 | 70.6° | 177.1° |
| H172 | C17 | C18 | H181 | 54.7° | 57.1° |
| H172 | C17 | C18 | H182 | 164.1° | 62.8° |
| H172 | C17 | N22 | C21 | 69.9° | 179.4° |
| O19 | C18 | H181 | H182 | 117.4° | 119.9° |
| C18 | O19 | C20 | C21 | 50.0° | 63.2° |
| C18 | O19 | C20 | H201 | 175.2° | 176.7° |
| C18 | O19 | C20 | H202 | 75.2° | 57.0° |
| H181 | C18 | O19 | C20 | 177.4° | 176.8° |
| H182 | C18 | O19 | C20 | 73.1° | 57.0° |
| O19 | C20 | C21 | H201 | 125.2° | 120.1° |
| O19 | C20 | C21 | H202 | 125.2° | 120.0° |
| O19 | C20 | H201 | H202 | 116.4° | 119.8° |
| O19 | C20 | C21 | N22 | 48.9° | 62.9° |
| O19 | C20 | C21 | H211 | 76.4° | 177.1° |
| O19 | C20 | C21 | H212 | 174.1° | 57.2° |
| C21 | C20 | H201 | H202 | 116.4° | 120.0° |
| C20 | C21 | N22 | H211 | 125.3° | 119.9° |
| C20 | C21 | N22 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H212 | 117.5° | 119.9° |
| H201 | C20 | C21 | N22 | 174.1° | 177.0° |
| H201 | C20 | C21 | H211 | 48.9° | 57.0° |
| H201 | C20 | C21 | H212 | 60.6° | 62.9° |
| H202 | C20 | C21 | N22 | 76.3° | 57.1° |
| H202 | C20 | C21 | H211 | 158.4° | 62.8° |
| H202 | C20 | C21 | H212 | 48.9° | 177.2° |
| N22 | C21 | H211 | H212 | 117.4° | 120.1° |
| C24 | C23 | C28 | H231 | 180.0° | 179.4° |
| C23 | C24 | C25 | C26 | 0.5° | 0.2° |
| C23 | C24 | C25 | H251 | 179.5° | 179.7° |
| C24 | C23 | C28 | C27 | 3.5° | 0.6° |
| C24 | C23 | C28 | O29 | 177.7° | 179.7° |
| C28 | C23 | C24 | C25 | 1.6° | 0.5° |
| C23 | C28 | C27 | C26 | 4.1° | 0.3° |
| C23 | C28 | C27 | O29 | 178.8° | 179.7° |
| C23 | C28 | C27 | H271 | 175.9° | 179.7° |
| C23 | C28 | O29 | C30 | 18.2° | 179.7° |
| H231 | C23 | C24 | C25 | 178.4° | 180.0° |
| H231 | C23 | C28 | C27 | 176.4° | 180.0° |
| H231 | C23 | C28 | O29 | 2.4° | 0.3° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H261 | 179.9° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 2.3° | 0.0° |
| C25 | C26 | C27 | H271 | 177.6° | 180.0° |
| H251 | C25 | C26 | C27 | 179.9° | 180.0° |
| H251 | C25 | C26 | H261 | 0.1° | 0.0° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C26 | C27 | C28 | O29 | 177.1° | 180.0° |
| H261 | C26 | C27 | C28 | 177.7° | 180.0° |
| H261 | C26 | C27 | H271 | 2.3° | 0.0° |
| C27 | C28 | O29 | C30 | 160.5° | 0.0° |
| H271 | C27 | C28 | O29 | 2.9° | 0.0° |
| C28 | O29 | C30 | H301 | 180.0° | 180.0° |
| C28 | O29 | C30 | H302 | 54.7° | 59.9° |
| C28 | O29 | C30 | H303 | 54.8° | 60.0° |
| O29 | C30 | H301 | H302 | 125.3° | 120.0° |
| O29 | C30 | H301 | H303 | 125.2° | 120.0° |
| O29 | C30 | H302 | H303 | 111.9° | 120.0° |
| H301 | C30 | H302 | H303 | 112.0° | 120.0° |
