SPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| C1 | N2 | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.54Å | Aromatic |
| N2 | C3 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C3 | O3 | doub | 1.22Å | 1.19Å | |
| C3 | N4 | sing | 1.34Å | 1.35Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C6 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | doub | 1.35Å | 1.34Å | |
| C8 | H81 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.42Å | 1.41Å | |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | O10 | doub | 1.22Å | 1.22Å | |
| C10 | N11 | sing | 1.35Å | 1.33Å | |
| N11 | C12 | sing | 1.46Å | 1.46Å | |
| N11 | HN11 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C13 | O13 | sing | 1.43Å | 1.44Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C14 | S15 | sing | 1.81Å | 1.80Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| S15 | O15 | doub | 1.42Å | 1.41Å | |
| S15 | C16 | sing | 1.81Å | 1.79Å | |
| C16 | S17 | sing | 1.81Å | 1.76Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| S17 | C18 | sing | 1.81Å | 1.78Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 119.7° | 120.8° |
| O1 | C1 | C6 | 122.2° | 120.8° |
| N2 | C1 | C6 | 118.0° | 118.5° |
| C1 | N2 | C3 | 120.9° | 120.5° |
| C1 | N2 | HN2 | 120.5° | 119.7° |
| C1 | C6 | C5 | 116.3° | 118.1° |
| C1 | C6 | C8 | 123.2° | 121.0° |
| C3 | N2 | HN2 | 118.6° | 119.8° |
| N2 | C3 | O3 | 118.8° | 118.9° |
| N2 | C3 | N4 | 122.9° | 122.2° |
| O3 | C3 | N4 | 118.3° | 118.9° |
| C3 | N4 | C5 | 122.1° | 121.5° |
| C3 | N4 | HN4 | 117.8° | 119.2° |
| C5 | N4 | HN4 | 120.2° | 119.2° |
| N4 | C5 | C7 | 119.4° | 120.4° |
| N4 | C5 | C6 | 119.8° | 119.2° |
| C7 | C5 | C6 | 120.7° | 120.4° |
| C5 | C7 | H71 | 119.5° | 109.5° |
| C5 | C7 | H72 | 108.7° | 109.5° |
| C5 | C7 | H73 | 108.6° | 109.5° |
| C5 | C6 | C8 | 120.5° | 120.9° |
| H71 | C7 | H72 | 108.6° | 109.4° |
| H71 | C7 | H73 | 108.6° | 109.5° |
| H72 | C7 | H73 | 101.4° | 109.4° |
| C6 | C8 | C9 | 122.8° | 119.9° |
| C6 | C8 | H81 | 124.4° | 120.0° |
| C9 | C8 | H81 | 112.8° | 120.0° |
| C8 | C9 | C10 | 119.7° | 119.9° |
| C8 | C9 | H91 | 117.6° | 120.1° |
| C10 | C9 | H91 | 122.7° | 120.0° |
| C9 | C10 | O10 | 121.3° | 120.0° |
| C9 | C10 | N11 | 118.8° | 120.0° |
| O10 | C10 | N11 | 119.8° | 120.1° |
| C10 | N11 | C12 | 121.5° | 120.0° |
| C10 | N11 | HN11 | 114.4° | 120.1° |
| C12 | N11 | HN11 | 124.1° | 120.0° |
| N11 | C12 | C13 | 108.3° | 109.5° |
| N11 | C12 | C14 | 108.5° | 109.5° |
| N11 | C12 | H121 | 110.9° | 109.5° |
| C13 | C12 | C14 | 109.6° | 109.4° |
| C13 | C12 | H121 | 109.9° | 109.4° |
| C12 | C13 | O13 | 111.7° | 109.5° |
| C12 | C13 | H131 | 111.4° | 109.5° |
| C12 | C13 | H132 | 111.4° | 109.5° |
| C14 | C12 | H121 | 109.7° | 109.5° |
| C12 | C14 | S15 | 114.4° | 109.5° |
| C12 | C14 | H141 | 110.4° | 109.5° |
| C12 | C14 | H142 | 110.4° | 109.5° |
| O13 | C13 | H131 | 111.4° | 109.5° |
| O13 | C13 | H132 | 111.4° | 109.4° |
| C13 | O13 | HO13 | 111.7° | 114.0° |
| H131 | C13 | H132 | 99.0° | 109.5° |
| S15 | C14 | H141 | 110.4° | 109.5° |
| S15 | C14 | H142 | 110.4° | 109.5° |
| C14 | S15 | O15 | 107.7° | 109.4° |
| C14 | S15 | C16 | 94.3° | 103.0° |
| H141 | C14 | H142 | 99.9° | 109.4° |
| O15 | S15 | C16 | 109.5° | 109.5° |
| S15 | C16 | S17 | 109.5° | 109.5° |
| S15 | C16 | H161 | 112.2° | 109.5° |
| S15 | C16 | H162 | 112.2° | 109.4° |
| S17 | C16 | H161 | 112.2° | 109.5° |
| S17 | C16 | H162 | 112.2° | 109.5° |
| C16 | S17 | C18 | 99.3° | 103.0° |
| H161 | C16 | H162 | 98.3° | 109.5° |
| S17 | C18 | H181 | 99.3° | 109.5° |
| S17 | C18 | H182 | 116.2° | 109.4° |
| S17 | C18 | H183 | 116.2° | 109.5° |
| H181 | C18 | H182 | 116.1° | 109.5° |
| H181 | C18 | H183 | 116.1° | 109.5° |
| H182 | C18 | H183 | 94.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | C6 | 179.9° | 179.8° |
| O1 | C1 | N2 | C3 | 179.6° | 180.0° |
| O1 | C1 | N2 | HN2 | 0.4° | 0.0° |
| O1 | C1 | C6 | C5 | 179.8° | 179.7° |
| O1 | C1 | C6 | C8 | 1.6° | 0.1° |
| C1 | N2 | C3 | HN2 | 179.9° | 180.0° |
| C1 | N2 | C3 | O3 | 179.3° | 180.0° |
| C1 | N2 | C3 | N4 | 0.8° | 0.0° |
| N2 | C1 | C6 | C5 | 0.3° | 0.5° |
| N2 | C1 | C6 | C8 | 178.5° | 179.7° |
| C6 | C1 | N2 | C3 | 0.5° | 0.2° |
| C6 | C1 | N2 | HN2 | 179.5° | 179.8° |
| C1 | C6 | C5 | N4 | 0.4° | 0.5° |
| C1 | C6 | C5 | C7 | 179.5° | 179.8° |
| C1 | C6 | C5 | C8 | 178.3° | 179.8° |
| C1 | C6 | C8 | C9 | 1.8° | 5.8° |
| C1 | C6 | C8 | H81 | 178.2° | 174.1° |
| N2 | C3 | O3 | N4 | 179.9° | 179.9° |
| N2 | C3 | N4 | C5 | 0.8° | 0.0° |
| N2 | C3 | N4 | HN4 | 179.2° | 180.0° |
| HN2 | N2 | C3 | O3 | 0.6° | 0.1° |
| HN2 | N2 | C3 | N4 | 179.2° | 180.0° |
| O3 | C3 | N4 | C5 | 179.3° | 180.0° |
| O3 | C3 | N4 | HN4 | 0.7° | 0.1° |
| C3 | N4 | C5 | HN4 | 180.0° | 180.0° |
| C3 | N4 | C5 | C7 | 179.3° | 180.0° |
| C3 | N4 | C5 | C6 | 0.6° | 0.3° |
| N4 | C5 | C7 | C6 | 179.9° | 179.7° |
| N4 | C5 | C7 | H71 | 180.0° | 0.0° |
| N4 | C5 | C7 | H72 | 54.7° | 120.0° |
| N4 | C5 | C7 | H73 | 54.7° | 120.0° |
| N4 | C5 | C6 | C8 | 178.6° | 179.7° |
| HN4 | N4 | C5 | C7 | 0.7° | 0.0° |
| HN4 | N4 | C5 | C6 | 179.4° | 179.8° |
| C5 | C7 | H71 | H72 | 125.3° | 120.0° |
| C5 | C7 | H71 | H73 | 125.3° | 120.1° |
| C5 | C7 | H72 | H73 | 114.3° | 120.0° |
| C7 | C5 | C6 | C8 | 1.3° | 0.0° |
| C6 | C5 | C7 | H71 | 0.1° | 179.7° |
| C6 | C5 | C7 | H72 | 125.1° | 59.7° |
| C6 | C5 | C7 | H73 | 125.4° | 60.3° |
| C5 | C6 | C8 | C9 | 180.0° | 174.4° |
| C5 | C6 | C8 | H81 | 0.0° | 5.7° |
| H71 | C7 | H72 | H73 | 114.3° | 119.9° |
| C6 | C8 | C9 | H81 | 180.0° | 179.9° |
| C6 | C8 | C9 | C10 | 178.0° | 175.0° |
| C6 | C8 | C9 | H91 | 2.0° | 5.0° |
| C8 | C9 | C10 | H91 | 180.0° | 180.0° |
| C8 | C9 | C10 | O10 | 1.7° | 0.1° |
| C8 | C9 | C10 | N11 | 177.8° | 180.0° |
| H81 | C8 | C9 | C10 | 2.0° | 5.1° |
| H81 | C8 | C9 | H91 | 178.0° | 174.9° |
| C9 | C10 | O10 | N11 | 179.5° | 180.0° |
| C9 | C10 | N11 | C12 | 178.6° | 179.9° |
| C9 | C10 | N11 | HN11 | 1.5° | 0.0° |
| H91 | C9 | C10 | O10 | 178.3° | 180.0° |
| H91 | C9 | C10 | N11 | 2.2° | 0.0° |
| O10 | C10 | N11 | C12 | 0.9° | 0.0° |
| O10 | C10 | N11 | HN11 | 179.0° | 180.0° |
| C10 | N11 | C12 | HN11 | 179.9° | 179.9° |
| C10 | N11 | C12 | C13 | 106.9° | 85.0° |
| C10 | N11 | C12 | C14 | 134.2° | 155.0° |
| C10 | N11 | C12 | H121 | 13.7° | 35.0° |
| N11 | C12 | C13 | C14 | 118.2° | 120.0° |
| N11 | C12 | C13 | H121 | 121.2° | 120.0° |
| N11 | C12 | C14 | H121 | 121.2° | 120.1° |
| N11 | C12 | C13 | O13 | 136.2° | 65.0° |
| N11 | C12 | C13 | H131 | 98.6° | 175.0° |
| N11 | C12 | C13 | H132 | 10.9° | 54.9° |
| N11 | C12 | C14 | S15 | 70.0° | 65.0° |
| N11 | C12 | C14 | H141 | 164.7° | 174.9° |
| N11 | C12 | C14 | H142 | 55.2° | 55.0° |
| HN11 | N11 | C12 | C13 | 73.1° | 95.0° |
| HN11 | N11 | C12 | C14 | 45.8° | 25.0° |
| HN11 | N11 | C12 | H121 | 166.3° | 145.0° |
| C13 | C12 | C14 | H121 | 120.7° | 119.9° |
| C12 | C13 | O13 | H131 | 125.2° | 120.1° |
| C12 | C13 | O13 | H132 | 125.3° | 119.9° |
| C12 | C13 | H131 | H132 | 117.3° | 120.0° |
| C12 | C13 | O13 | HO13 | 179.9° | 180.0° |
| C13 | C12 | C14 | S15 | 171.9° | 175.0° |
| C13 | C12 | C14 | H141 | 46.7° | 54.9° |
| C13 | C12 | C14 | H142 | 62.9° | 65.0° |
| C14 | C12 | C13 | O13 | 18.0° | 55.1° |
| C14 | C12 | C13 | H131 | 143.2° | 65.0° |
| C14 | C12 | C13 | H132 | 107.3° | 175.0° |
| C12 | C14 | S15 | H141 | 125.2° | 120.1° |
| C12 | C14 | S15 | H142 | 125.3° | 120.0° |
| C12 | C14 | H141 | H142 | 116.2° | 120.0° |
| C12 | C14 | S15 | O15 | 37.0° | 63.6° |
| C12 | C14 | S15 | C16 | 149.0° | 180.0° |
| H121 | C12 | C13 | O13 | 102.6° | 175.0° |
| H121 | C12 | C13 | H131 | 22.6° | 55.0° |
| H121 | C12 | C13 | H132 | 132.1° | 65.1° |
| H121 | C12 | C14 | S15 | 51.2° | 55.0° |
| H121 | C12 | C14 | H141 | 74.0° | 65.0° |
| H121 | C12 | C14 | H142 | 176.5° | 175.0° |
| O13 | C13 | H131 | H132 | 117.3° | 119.9° |
| H131 | C13 | O13 | HO13 | 54.7° | 59.9° |
| H132 | C13 | O13 | HO13 | 54.8° | 60.1° |
| S15 | C14 | H141 | H142 | 116.3° | 120.0° |
| C14 | S15 | O15 | C16 | 101.3° | 112.2° |
| C14 | S15 | C16 | S17 | 168.1° | 180.0° |
| C14 | S15 | C16 | H161 | 42.9° | 60.0° |
| C14 | S15 | C16 | H162 | 66.7° | 60.0° |
| H141 | C14 | S15 | O15 | 88.3° | 56.4° |
| H141 | C14 | S15 | C16 | 23.8° | 59.9° |
| H142 | C14 | S15 | O15 | 162.2° | 176.4° |
| H142 | C14 | S15 | C16 | 85.8° | 60.0° |
| O15 | S15 | C16 | S17 | 57.6° | 63.6° |
| O15 | S15 | C16 | H161 | 67.6° | 56.4° |
| O15 | S15 | C16 | H162 | 177.1° | 176.4° |
| S15 | C16 | S17 | H161 | 125.2° | 120.0° |
| S15 | C16 | S17 | H162 | 125.2° | 120.0° |
| S15 | C16 | H161 | H162 | 118.2° | 119.9° |
| S15 | C16 | S17 | C18 | 89.7° | 75.0° |
| S17 | C16 | H161 | H162 | 118.1° | 120.0° |
| C16 | S17 | C18 | H181 | 180.0° | 180.0° |
| C16 | S17 | C18 | H182 | 54.8° | 60.0° |
| C16 | S17 | C18 | H183 | 54.8° | 60.0° |
| H161 | C16 | S17 | C18 | 35.6° | 45.0° |
| H162 | C16 | S17 | C18 | 145.1° | 165.0° |
| S17 | C18 | H181 | H182 | 125.3° | 119.9° |
| S17 | C18 | H181 | H183 | 125.3° | 120.0° |
| S17 | C18 | H182 | H183 | 122.0° | 119.9° |
| H181 | C18 | H182 | H183 | 121.9° | 120.1° |
