S1O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.51Å | 1.51Å | |
| C02 | O01 | sing | 1.43Å | 1.39Å | |
| C04 | C03 | doub | 1.35Å | 1.39Å | Aromatic |
| C04 | N05 | sing | 1.35Å | 1.31Å | Aromatic |
| C03 | N22 | sing | 1.34Å | 1.33Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.44Å | |
| C07 | C08 | sing | 1.53Å | 1.46Å | |
| N05 | C06 | sing | 1.47Å | 1.51Å | |
| N05 | N21 | sing | 1.29Å | 1.35Å | Aromatic |
| C06 | C20 | sing | 1.53Å | 1.54Å | |
| N22 | N21 | doub | 1.29Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C20 | N10 | sing | 1.47Å | 1.52Å | |
| C09 | N10 | sing | 1.47Å | 1.53Å | |
| N10 | C11 | sing | 1.38Å | 1.46Å | |
| C11 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | N19 | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | C16 | sing | 1.41Å | 1.37Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.33Å | Aromatic |
| C16 | N15 | sing | 1.37Å | 1.36Å | Aromatic |
| C16 | N17 | doub | 1.33Å | 1.36Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | O01 | 98.8° | 109.5° |
| C02 | C03 | C04 | 123.3° | 126.8° |
| C02 | C03 | N22 | 127.3° | 126.7° |
| C03 | C02 | H022 | 112.0° | 109.5° |
| C03 | C02 | H021 | 112.0° | 109.5° |
| O01 | C02 | H022 | 112.1° | 109.5° |
| O01 | C02 | H021 | 112.1° | 109.4° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C03 | C04 | N05 | 106.1° | 106.2° |
| C04 | C03 | N22 | 109.3° | 106.5° |
| C03 | C04 | H041 | 127.0° | 126.9° |
| C04 | N05 | C06 | 125.9° | 125.9° |
| C04 | N05 | N21 | 110.1° | 108.3° |
| N05 | C04 | H041 | 127.0° | 126.9° |
| C03 | N22 | N21 | 106.8° | 108.9° |
| C06 | C07 | C08 | 113.5° | 109.1° |
| C07 | C06 | N05 | 110.8° | 109.5° |
| C07 | C06 | C20 | 111.2° | 109.3° |
| C07 | C06 | H061 | 109.6° | 109.4° |
| C06 | C07 | H072 | 108.5° | 109.5° |
| C06 | C07 | H071 | 108.4° | 109.5° |
| C07 | C08 | C09 | 115.5° | 109.3° |
| C08 | C07 | H072 | 108.4° | 109.5° |
| C08 | C07 | H071 | 108.5° | 109.5° |
| C07 | C08 | H081 | 107.9° | 109.4° |
| C07 | C08 | H082 | 107.9° | 109.5° |
| C06 | N05 | N21 | 124.0° | 125.8° |
| N05 | C06 | C20 | 108.0° | 109.5° |
| N05 | C06 | H061 | 108.8° | 109.5° |
| N05 | N21 | N22 | 107.7° | 110.1° |
| C06 | C20 | N10 | 110.7° | 109.5° |
| C20 | C06 | H061 | 108.3° | 109.5° |
| C06 | C20 | H201 | 109.2° | 109.4° |
| C06 | C20 | H202 | 109.2° | 109.5° |
| C08 | C09 | N10 | 116.0° | 109.5° |
| C09 | C08 | H081 | 107.9° | 109.5° |
| C09 | C08 | H082 | 108.0° | 109.5° |
| C08 | C09 | H092 | 107.8° | 109.5° |
| C08 | C09 | H091 | 107.8° | 109.5° |
| C20 | N10 | C09 | 109.6° | 111.2° |
| C20 | N10 | C11 | 122.8° | 111.0° |
| N10 | C20 | H201 | 109.2° | 109.5° |
| N10 | C20 | H202 | 109.2° | 109.5° |
| C09 | N10 | C11 | 121.5° | 111.0° |
| N10 | C09 | H092 | 107.8° | 109.4° |
| N10 | C09 | H091 | 107.8° | 109.4° |
| N10 | C11 | C12 | 121.4° | 120.8° |
| N10 | C11 | N19 | 120.1° | 120.8° |
| C12 | C11 | N19 | 118.5° | 118.4° |
| C11 | C12 | C13 | 136.7° | 135.2° |
| C11 | C12 | C16 | 118.7° | 118.6° |
| C11 | N19 | C18 | 121.0° | 121.0° |
| C12 | C13 | C14 | 108.1° | 106.8° |
| C13 | C12 | C16 | 104.6° | 106.2° |
| C12 | C13 | H131 | 126.0° | 126.6° |
| C13 | C14 | N15 | 108.1° | 109.8° |
| C14 | C13 | H131 | 126.0° | 126.6° |
| C13 | C14 | H141 | 126.0° | 125.1° |
| C12 | C16 | N15 | 110.2° | 107.2° |
| C12 | C16 | N17 | 118.8° | 118.6° |
| N19 | C18 | N17 | 121.9° | 122.7° |
| N19 | C18 | H181 | 119.0° | 118.7° |
| C14 | N15 | C16 | 109.0° | 110.0° |
| N15 | C14 | H141 | 126.0° | 125.1° |
| C14 | N15 | H151 | 125.5° | 125.0° |
| N15 | C16 | N17 | 131.0° | 134.3° |
| C16 | N15 | H151 | 125.5° | 125.0° |
| C16 | N17 | C18 | 121.0° | 120.7° |
| N17 | C18 | H181 | 119.0° | 118.6° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.7° |
| H081 | C08 | H082 | 109.5° | 109.6° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | O01 | H022 | 118.2° | 120.1° |
| C03 | C02 | O01 | H021 | 118.2° | 120.0° |
| C02 | C03 | C04 | N22 | 177.2° | 179.8° |
| C02 | C03 | C04 | N05 | 177.9° | 180.0° |
| C02 | C03 | N22 | N21 | 178.0° | 179.8° |
| C03 | C02 | H022 | H021 | 125.0° | 120.1° |
| C02 | C03 | C04 | H041 | 2.0° | 0.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| O01 | C02 | C03 | C04 | 54.4° | 0.2° |
| O01 | C02 | C03 | N22 | 122.2° | 180.0° |
| O01 | C02 | H022 | H021 | 125.0° | 119.9° |
| C03 | C04 | N05 | H041 | 180.0° | 180.0° |
| C03 | C04 | N05 | C06 | 179.9° | 180.0° |
| C03 | C04 | N05 | N21 | 0.2° | 0.0° |
| C04 | C03 | N22 | N21 | 1.0° | 0.4° |
| C04 | C03 | C02 | H022 | 63.8° | 120.3° |
| C04 | C03 | C02 | H021 | 172.7° | 119.7° |
| N05 | C04 | C03 | N22 | 0.7° | 0.2° |
| C04 | N05 | C06 | C07 | 7.6° | 84.6° |
| C04 | N05 | C06 | N21 | 179.7° | 180.0° |
| C04 | N05 | C06 | C20 | 129.7° | 35.3° |
| C04 | N05 | N21 | N22 | 0.4° | 0.3° |
| C04 | N05 | C06 | H061 | 113.0° | 155.4° |
| C03 | N22 | N21 | N05 | 0.8° | 0.5° |
| N22 | C03 | C02 | H022 | 119.5° | 60.0° |
| N22 | C03 | C02 | H021 | 4.0° | 60.1° |
| N22 | C03 | C04 | H041 | 179.2° | 179.8° |
| C06 | C07 | C08 | H072 | 120.6° | 119.8° |
| C06 | C07 | C08 | H071 | 120.6° | 119.9° |
| C07 | C06 | N05 | C20 | 122.1° | 119.9° |
| C07 | C06 | N05 | H061 | 120.6° | 120.0° |
| C07 | C06 | N05 | N21 | 172.0° | 95.4° |
| C07 | C06 | C20 | H061 | 120.5° | 119.8° |
| C06 | C07 | C08 | C09 | 15.8° | 57.7° |
| C07 | C06 | C20 | N10 | 69.7° | 59.2° |
| C06 | C07 | H072 | H071 | 118.2° | 120.2° |
| C06 | C07 | C08 | H081 | 105.1° | 177.6° |
| C06 | C07 | C08 | H082 | 136.7° | 62.3° |
| C07 | C06 | C20 | H201 | 170.2° | 179.2° |
| C07 | C06 | C20 | H202 | 50.5° | 60.8° |
| C08 | C07 | C06 | N05 | 80.3° | 62.3° |
| C08 | C07 | C06 | C20 | 39.8° | 57.7° |
| C07 | C08 | C09 | H081 | 120.9° | 119.9° |
| C07 | C08 | C09 | H082 | 120.9° | 120.0° |
| C07 | C08 | C09 | N10 | 48.1° | 59.2° |
| C08 | C07 | C06 | H061 | 159.6° | 177.6° |
| C08 | C07 | H072 | H071 | 118.2° | 120.2° |
| C07 | C08 | H081 | H082 | 117.3° | 120.1° |
| C07 | C08 | C09 | H092 | 169.1° | 60.7° |
| C07 | C08 | C09 | H091 | 72.8° | 179.2° |
| N05 | C06 | C20 | H061 | 117.6° | 120.1° |
| C06 | N05 | N21 | N22 | 179.3° | 179.7° |
| N05 | C06 | C20 | N10 | 52.2° | 60.8° |
| C06 | N05 | C04 | H041 | 0.1° | 0.0° |
| N05 | C06 | C07 | H072 | 159.1° | 177.8° |
| N05 | C06 | C07 | H071 | 40.3° | 57.5° |
| N05 | C06 | C20 | H201 | 68.0° | 59.2° |
| N05 | C06 | C20 | H202 | 172.3° | 179.2° |
| N21 | N05 | C06 | C20 | 50.0° | 144.8° |
| N21 | N05 | C04 | H041 | 179.8° | 180.0° |
| N21 | N05 | C06 | H061 | 67.4° | 24.6° |
| C06 | C20 | N10 | H201 | 120.2° | 120.0° |
| C06 | C20 | N10 | H202 | 120.2° | 120.0° |
| C06 | C20 | N10 | C09 | 35.5° | 61.7° |
| C06 | C20 | N10 | C11 | 171.7° | 174.1° |
| C20 | C06 | C07 | H072 | 80.7° | 62.2° |
| C20 | C06 | C07 | H071 | 160.4° | 177.5° |
| C06 | C20 | H201 | H202 | 119.5° | 120.0° |
| C08 | C09 | N10 | C20 | 18.4° | 61.7° |
| C08 | C09 | N10 | H092 | 120.9° | 120.0° |
| C08 | C09 | N10 | H091 | 120.9° | 120.0° |
| C08 | C09 | N10 | C11 | 134.8° | 174.2° |
| C09 | C08 | C07 | H072 | 136.4° | 62.2° |
| C09 | C08 | C07 | H071 | 104.8° | 177.5° |
| C09 | C08 | H081 | H082 | 117.3° | 120.1° |
| C08 | C09 | H092 | H091 | 117.0° | 120.0° |
| C20 | N10 | C09 | C11 | 153.2° | 124.1° |
| C20 | N10 | C11 | C12 | 64.7° | 179.7° |
| C20 | N10 | C11 | N19 | 115.7° | 0.6° |
| N10 | C20 | C06 | H061 | 169.8° | 179.0° |
| C20 | N10 | C09 | H092 | 139.3° | 58.3° |
| C20 | N10 | C09 | H091 | 102.6° | 178.2° |
| N10 | C20 | H201 | H202 | 119.5° | 120.0° |
| C09 | N10 | C11 | C12 | 145.7° | 56.0° |
| C09 | N10 | C11 | N19 | 33.9° | 123.6° |
| N10 | C09 | C08 | H081 | 72.7° | 179.1° |
| N10 | C09 | C08 | H082 | 169.0° | 60.8° |
| N10 | C09 | H092 | H091 | 117.0° | 119.9° |
| C09 | N10 | C20 | H201 | 155.7° | 178.3° |
| C09 | N10 | C20 | H202 | 84.6° | 58.3° |
| N10 | C11 | C12 | N19 | 179.6° | 179.7° |
| N10 | C11 | C12 | C13 | 0.5° | 0.3° |
| N10 | C11 | C12 | C16 | 179.8° | 179.7° |
| N10 | C11 | N19 | C18 | 179.6° | 179.8° |
| C11 | N10 | C09 | H092 | 13.9° | 65.8° |
| C11 | N10 | C09 | H091 | 104.2° | 54.1° |
| C11 | N10 | C20 | H201 | 51.5° | 54.2° |
| C11 | N10 | C20 | H202 | 68.1° | 65.9° |
| C11 | C12 | C13 | C16 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C12 | C11 | N19 | C18 | 0.1° | 0.1° |
| C11 | C12 | C16 | N15 | 179.9° | 179.9° |
| C11 | C12 | C16 | N17 | 0.2° | 0.1° |
| C11 | C12 | C13 | H131 | 0.1° | 0.0° |
| N19 | C11 | C12 | C13 | 179.9° | 180.0° |
| N19 | C11 | C12 | C16 | 0.2° | 0.0° |
| C11 | N19 | C18 | N17 | 0.1° | 0.1° |
| C11 | N19 | C18 | H181 | 179.9° | 179.9° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | N15 | 0.1° | 0.0° |
| C13 | C12 | C16 | N15 | 0.1° | 0.1° |
| C13 | C12 | C16 | N17 | 180.0° | 179.9° |
| C12 | C13 | C14 | H141 | 179.9° | 180.0° |
| C14 | C13 | C12 | C16 | 0.1° | 0.0° |
| C13 | C14 | N15 | H141 | 180.0° | 179.9° |
| C13 | C14 | N15 | C16 | 0.1° | 0.1° |
| C13 | C14 | N15 | H151 | 179.9° | 180.0° |
| C12 | C16 | N15 | C14 | 0.0° | 0.1° |
| C12 | C16 | N15 | N17 | 180.0° | 179.9° |
| C12 | C16 | N17 | C18 | 0.0° | 0.1° |
| C16 | C12 | C13 | H131 | 179.9° | 179.9° |
| C12 | C16 | N15 | H151 | 180.0° | 180.0° |
| N19 | C18 | N17 | C16 | 0.1° | 0.0° |
| N19 | C18 | N17 | H181 | 180.0° | 180.0° |
| C14 | N15 | C16 | H151 | 180.0° | 179.9° |
| C14 | N15 | C16 | N17 | 180.0° | 180.0° |
| N15 | C14 | C13 | H131 | 179.9° | 180.0° |
| N15 | C16 | N17 | C18 | 180.0° | 179.9° |
| C16 | N15 | C14 | H141 | 180.0° | 180.0° |
| C16 | N17 | C18 | H181 | 179.9° | 180.0° |
| N17 | C16 | N15 | H151 | 0.1° | 0.2° |
| H022 | C02 | O01 | H011 | 61.8° | 59.9° |
| H021 | C02 | O01 | H011 | 61.8° | 60.0° |
| H061 | C06 | C07 | H072 | 39.0° | 57.7° |
| H061 | C06 | C07 | H071 | 79.8° | 62.6° |
| H061 | C06 | C20 | H201 | 49.6° | 60.9° |
| H061 | C06 | C20 | H202 | 70.0° | 59.0° |
| H072 | C07 | C08 | H081 | 15.5° | 57.7° |
| H072 | C07 | C08 | H082 | 102.7° | 177.9° |
| H071 | C07 | C08 | H081 | 134.4° | 62.6° |
| H071 | C07 | C08 | H082 | 16.1° | 57.5° |
| H081 | C08 | C09 | H092 | 48.2° | 59.1° |
| H081 | C08 | C09 | H091 | 166.3° | 60.9° |
| H082 | C08 | C09 | H092 | 70.1° | 179.3° |
| H082 | C08 | C09 | H091 | 48.1° | 59.2° |
| H131 | C13 | C14 | H141 | 0.1° | 0.1° |
| H141 | C14 | N15 | H151 | 0.1° | 0.1° |
