S3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.54Å | 1.52Å | |
| N05 | C04 | sing | 1.48Å | 1.52Å | |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| CL10 | C09 | sing | 1.74Å | 1.78Å | |
| C11 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | N05 | sing | 1.40Å | 1.41Å | |
| N13 | N05 | sing | 1.46Å | 1.29Å | |
| N14 | N13 | sing | 1.47Å | 1.59Å | |
| C03 | N14 | sing | 1.49Å | 1.24Å | |
| C06 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 1.01Å | 1.00Å | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 107.8° | 109.4° |
| O01 | C02 | H021 | 109.9° | 109.5° |
| O01 | C02 | H022 | 109.9° | 109.4° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 115.6° | 110.7° |
| C02 | C03 | N14 | 110.5° | 110.7° |
| C03 | C02 | H021 | 109.9° | 109.5° |
| C03 | C02 | H022 | 109.9° | 109.5° |
| C02 | C03 | H031 | 108.3° | 110.7° |
| C03 | C04 | N05 | 101.1° | 105.4° |
| C04 | C03 | N14 | 101.7° | 103.1° |
| C04 | C03 | H031 | 108.3° | 110.8° |
| C03 | C04 | H041 | 111.5° | 110.3° |
| C03 | C04 | H042 | 111.5° | 110.3° |
| C04 | N05 | C06 | 124.9° | 111.0° |
| C04 | N05 | N13 | 108.5° | 107.0° |
| N05 | C04 | H041 | 111.5° | 110.2° |
| N05 | C04 | H042 | 111.5° | 110.3° |
| C06 | C07 | C08 | 118.4° | 119.9° |
| C07 | C06 | N05 | 121.4° | 120.0° |
| C07 | C06 | C12 | 121.3° | 119.9° |
| C06 | C07 | H071 | 120.8° | 120.1° |
| C07 | C08 | C09 | 119.9° | 120.0° |
| C08 | C07 | H071 | 120.8° | 120.0° |
| C07 | C08 | H081 | 120.1° | 120.0° |
| C08 | C09 | CL10 | 120.5° | 120.0° |
| C08 | C09 | C11 | 121.7° | 120.1° |
| C09 | C08 | H081 | 120.1° | 119.9° |
| CL10 | C09 | C11 | 117.8° | 119.9° |
| C09 | C11 | C12 | 118.9° | 120.0° |
| C09 | C11 | H111 | 120.6° | 120.0° |
| C11 | C12 | C06 | 119.9° | 119.9° |
| C12 | C11 | H111 | 120.6° | 120.0° |
| C11 | C12 | H121 | 120.1° | 120.0° |
| C06 | N05 | N13 | 125.8° | 111.0° |
| N05 | C06 | C12 | 117.3° | 120.0° |
| N05 | N13 | N14 | 103.1° | 105.8° |
| N05 | N13 | H131 | 111.0° | 111.0° |
| N13 | N14 | C03 | 104.9° | 103.2° |
| N14 | N13 | H131 | 111.1° | 111.0° |
| N13 | N14 | H141 | 110.6° | 111.0° |
| N14 | C03 | H031 | 112.6° | 110.7° |
| C03 | N14 | H141 | 110.6° | 111.0° |
| C06 | C12 | H121 | 120.1° | 120.0° |
| H021 | C02 | H022 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.4° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H021 | 119.8° | 120.0° |
| O01 | C02 | C03 | H022 | 119.8° | 119.9° |
| O01 | C02 | C03 | C04 | 155.1° | 179.8° |
| O01 | C02 | C03 | N14 | 40.3° | 66.5° |
| O01 | C02 | H021 | H022 | 120.8° | 120.0° |
| O01 | C02 | C03 | H031 | 83.4° | 56.6° |
| C02 | C03 | C04 | N14 | 119.7° | 118.4° |
| C02 | C03 | C04 | H031 | 121.6° | 123.2° |
| C02 | C03 | C04 | N05 | 158.1° | 140.5° |
| C02 | C03 | N14 | N13 | 168.4° | 155.4° |
| C02 | C03 | N14 | H031 | 121.2° | 123.1° |
| C03 | C02 | H021 | H022 | 120.8° | 120.0° |
| C02 | C03 | C04 | H041 | 83.2° | 100.6° |
| C02 | C03 | C04 | H042 | 39.5° | 21.4° |
| C02 | C03 | N14 | H141 | 72.3° | 85.6° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | C04 | N05 | H041 | 118.6° | 119.0° |
| C03 | C04 | N05 | H042 | 118.7° | 119.0° |
| C03 | C04 | N05 | C06 | 156.4° | 122.5° |
| C03 | C04 | N05 | N13 | 13.6° | 1.3° |
| C04 | C03 | N14 | N13 | 45.2° | 37.0° |
| C04 | C03 | N14 | H031 | 115.6° | 118.5° |
| C04 | C03 | C02 | H021 | 85.2° | 60.1° |
| C04 | C03 | C02 | H022 | 35.3° | 59.9° |
| C03 | C04 | H041 | H042 | 123.9° | 122.0° |
| C04 | C03 | N14 | H141 | 164.5° | 156.0° |
| C04 | N05 | C06 | C07 | 134.7° | 30.3° |
| C04 | N05 | C06 | N13 | 168.3° | 118.8° |
| C04 | N05 | N13 | N14 | 10.6° | 24.9° |
| N05 | C04 | C03 | N14 | 38.4° | 22.1° |
| C04 | N05 | C06 | C12 | 44.7° | 150.0° |
| N05 | C04 | C03 | H031 | 80.3° | 96.3° |
| N05 | C04 | H041 | H042 | 123.9° | 122.0° |
| C04 | N05 | N13 | H131 | 108.4° | 95.6° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.9° | 0.0° |
| C07 | C06 | C12 | C11 | 0.4° | 0.4° |
| C07 | C06 | N05 | C12 | 179.4° | 179.7° |
| C07 | C06 | N05 | N13 | 57.0° | 149.1° |
| C06 | C07 | C08 | H081 | 179.1° | 180.0° |
| C07 | C06 | C12 | H121 | 179.6° | 179.8° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | CL10 | 179.3° | 180.0° |
| C07 | C08 | C09 | C11 | 0.3° | 0.0° |
| C08 | C07 | C06 | N05 | 178.8° | 179.9° |
| C08 | C07 | C06 | C12 | 0.6° | 0.2° |
| C08 | C09 | CL10 | C11 | 179.1° | 180.0° |
| C08 | C09 | C11 | C12 | 0.7° | 0.2° |
| C09 | C08 | C07 | H071 | 179.1° | 180.0° |
| C08 | C09 | C11 | H111 | 179.3° | 179.9° |
| CL10 | C09 | C11 | C12 | 178.3° | 179.8° |
| CL10 | C09 | C08 | H081 | 0.6° | 0.0° |
| CL10 | C09 | C11 | H111 | 1.6° | 0.0° |
| C09 | C11 | C12 | H111 | 180.0° | 179.8° |
| C09 | C11 | C12 | C06 | 1.1° | 0.5° |
| C11 | C09 | C08 | H081 | 179.7° | 180.0° |
| C09 | C11 | C12 | H121 | 178.9° | 179.7° |
| C11 | C12 | C06 | N05 | 179.9° | 179.8° |
| C11 | C12 | C06 | H121 | 180.0° | 179.8° |
| C06 | N05 | N13 | N14 | 179.6° | 146.1° |
| C06 | N05 | C04 | H041 | 37.8° | 3.6° |
| C06 | N05 | C04 | H042 | 84.9° | 118.4° |
| N05 | C06 | C07 | H071 | 1.2° | 0.0° |
| N05 | C06 | C12 | H121 | 0.2° | 0.0° |
| C06 | N05 | N13 | H131 | 61.5° | 25.6° |
| N05 | N13 | N14 | H131 | 119.0° | 120.5° |
| N05 | N13 | N14 | C03 | 38.2° | 39.0° |
| N13 | N05 | C06 | C12 | 123.5° | 31.1° |
| N13 | N05 | C04 | H041 | 132.2° | 117.6° |
| N13 | N05 | C04 | H042 | 105.1° | 120.4° |
| N05 | N13 | N14 | H141 | 157.5° | 158.0° |
| N13 | N14 | C03 | H141 | 119.3° | 119.0° |
| N13 | N14 | C03 | H031 | 70.4° | 81.5° |
| N14 | C03 | C02 | H021 | 160.1° | 53.5° |
| N14 | C03 | C02 | H022 | 79.4° | 173.5° |
| N14 | C03 | C04 | H041 | 157.1° | 141.1° |
| N14 | C03 | C04 | H042 | 80.2° | 97.0° |
| C03 | N14 | N13 | H131 | 80.7° | 81.4° |
| C12 | C06 | C07 | H071 | 179.4° | 179.8° |
| C06 | C12 | C11 | H111 | 178.9° | 179.7° |
| H021 | C02 | C03 | H031 | 36.4° | 176.6° |
| H021 | C02 | O01 | H011 | 60.3° | 59.9° |
| H022 | C02 | C03 | H031 | 156.9° | 63.4° |
| H022 | C02 | O01 | H011 | 60.2° | 60.0° |
| H031 | C03 | C04 | H041 | 38.4° | 22.6° |
| H031 | C03 | C04 | H042 | 161.1° | 144.6° |
| H031 | C03 | N14 | H141 | 48.9° | 37.5° |
| H071 | C07 | C08 | H081 | 0.9° | 0.0° |
| H111 | C11 | C12 | H121 | 1.0° | 0.1° |
| H131 | N13 | N14 | H141 | 38.5° | 37.5° |
