S4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | N01 | sing | 1.37Å | 1.39Å | |
| C03 | N02 | sing | 1.35Å | 1.43Å | |
| O04 | C03 | doub | 1.21Å | 1.21Å | |
| C05 | C03 | sing | 1.51Å | 1.57Å | |
| C06 | C05 | sing | 1.55Å | 1.37Å | |
| C07 | C06 | sing | 1.55Å | 1.52Å | |
| C08 | C07 | sing | 1.54Å | 1.58Å | |
| C10 | C09 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.45Å | Aromatic |
| CL13 | C12 | sing | 1.74Å | 1.78Å | |
| C14 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.57Å | |
| O16 | C08 | sing | 1.44Å | 1.30Å | |
| C05 | O16 | sing | 1.44Å | 1.61Å | |
| C09 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | N02 | C03 | 121.1° | 120.0° |
| N02 | N01 | H012 | 109.5° | 111.0° |
| N02 | N01 | H011 | 109.5° | 111.0° |
| N01 | N02 | H021 | 119.4° | 120.0° |
| N02 | C03 | O04 | 118.7° | 120.0° |
| N02 | C03 | C05 | 122.6° | 120.0° |
| C03 | N02 | H021 | 119.5° | 120.0° |
| O04 | C03 | C05 | 118.7° | 120.0° |
| C03 | C05 | C06 | 115.3° | 110.7° |
| C03 | C05 | O16 | 108.9° | 110.6° |
| C03 | C05 | H051 | 108.5° | 110.6° |
| C05 | C06 | C07 | 106.4° | 102.1° |
| C06 | C05 | O16 | 104.7° | 103.5° |
| C06 | C05 | H051 | 111.3° | 110.8° |
| C05 | C06 | H062 | 110.2° | 110.9° |
| C05 | C06 | H061 | 110.2° | 110.9° |
| C06 | C07 | C08 | 100.4° | 104.2° |
| C07 | C06 | H062 | 110.2° | 110.9° |
| C07 | C06 | H061 | 110.2° | 110.9° |
| C06 | C07 | H072 | 111.7° | 110.5° |
| C06 | C07 | H071 | 111.7° | 110.4° |
| C07 | C08 | C09 | 124.6° | 109.9° |
| C07 | C08 | O16 | 101.2° | 107.3° |
| C08 | C07 | H072 | 111.7° | 110.5° |
| C08 | C07 | H071 | 111.7° | 110.6° |
| C07 | C08 | H081 | 105.8° | 109.9° |
| C09 | C10 | C11 | 119.2° | 120.0° |
| C10 | C09 | C08 | 121.7° | 120.0° |
| C10 | C09 | C15 | 120.5° | 120.0° |
| C09 | C10 | H101 | 120.4° | 120.1° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H101 | 120.4° | 119.9° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | CL13 | 120.1° | 120.0° |
| C11 | C12 | C14 | 120.7° | 120.0° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| CL13 | C12 | C14 | 119.1° | 120.0° |
| C12 | C14 | C15 | 120.0° | 120.0° |
| C12 | C14 | H141 | 120.0° | 120.0° |
| C14 | C15 | C09 | 119.6° | 120.0° |
| C14 | C15 | H151 | 120.2° | 120.0° |
| C15 | C14 | H141 | 120.0° | 120.0° |
| C09 | C08 | O16 | 109.5° | 110.0° |
| C08 | C09 | C15 | 117.6° | 120.0° |
| C09 | C08 | H081 | 105.8° | 109.9° |
| C08 | O16 | C05 | 100.2° | 106.9° |
| O16 | C08 | H081 | 109.3° | 109.9° |
| O16 | C05 | H051 | 108.0° | 110.5° |
| C09 | C15 | H151 | 120.2° | 120.0° |
| H062 | C06 | H061 | 109.5° | 110.7° |
| H072 | C07 | H071 | 109.5° | 110.4° |
| H012 | N01 | H011 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | N02 | C03 | H021 | 180.0° | 180.0° |
| N01 | N02 | C03 | O04 | 179.1° | 0.0° |
| N01 | N02 | C03 | C05 | 0.0° | 180.0° |
| N02 | N01 | H012 | H011 | 120.0° | 123.9° |
| N02 | C03 | O04 | C05 | 179.1° | 180.0° |
| N02 | C03 | C05 | C06 | 38.9° | 69.5° |
| N02 | C03 | C05 | O16 | 156.1° | 176.4° |
| N02 | C03 | C05 | H051 | 86.6° | 53.6° |
| C03 | N02 | N01 | H012 | 180.0° | 180.0° |
| C03 | N02 | N01 | H011 | 60.0° | 56.1° |
| O04 | C03 | C05 | C06 | 142.0° | 110.5° |
| O04 | C03 | C05 | O16 | 24.8° | 3.6° |
| O04 | C03 | C05 | H051 | 92.5° | 126.4° |
| O04 | C03 | N02 | H021 | 0.9° | 180.0° |
| C03 | C05 | C06 | O16 | 119.6° | 118.5° |
| C03 | C05 | C06 | H051 | 124.0° | 123.0° |
| C03 | C05 | C06 | C07 | 130.1° | 155.5° |
| C03 | C05 | O16 | C08 | 165.2° | 158.6° |
| C03 | C05 | O16 | H051 | 117.6° | 122.8° |
| C03 | C05 | C06 | H062 | 10.6° | 37.3° |
| C03 | C05 | C06 | H061 | 110.4° | 86.2° |
| C05 | C03 | N02 | H021 | 180.0° | 0.0° |
| C05 | C06 | C07 | H062 | 119.5° | 118.2° |
| C05 | C06 | C07 | H061 | 119.5° | 118.3° |
| C05 | C06 | C07 | C08 | 17.3° | 20.9° |
| C06 | C05 | O16 | C08 | 41.4° | 40.0° |
| C06 | C05 | O16 | H051 | 118.6° | 118.6° |
| C05 | C06 | H062 | H061 | 121.4° | 123.6° |
| C05 | C06 | C07 | H072 | 101.2° | 139.6° |
| C05 | C06 | C07 | H071 | 135.8° | 97.9° |
| C06 | C07 | C08 | H072 | 118.5° | 118.7° |
| C06 | C07 | C08 | H071 | 118.5° | 118.7° |
| C06 | C07 | C08 | C09 | 168.9° | 121.6° |
| C06 | C07 | C08 | O16 | 45.6° | 2.0° |
| C07 | C06 | C05 | O16 | 10.5° | 37.0° |
| C07 | C06 | C05 | H051 | 105.9° | 81.5° |
| C07 | C06 | H062 | H061 | 121.4° | 123.6° |
| C06 | C07 | H072 | H071 | 124.2° | 122.5° |
| C06 | C07 | C08 | H081 | 68.4° | 117.4° |
| C07 | C08 | C09 | C10 | 117.4° | 100.0° |
| C07 | C08 | C09 | O16 | 119.6° | 117.9° |
| C07 | C08 | C09 | H081 | 122.7° | 121.0° |
| C07 | C08 | O16 | H081 | 111.4° | 119.4° |
| C07 | C08 | O16 | C05 | 50.5° | 26.5° |
| C07 | C08 | C09 | C15 | 66.7° | 80.1° |
| C08 | C07 | C06 | H062 | 136.8° | 97.4° |
| C08 | C07 | C06 | H061 | 102.2° | 139.1° |
| C08 | C07 | H072 | H071 | 124.2° | 122.7° |
| C09 | C10 | C11 | H101 | 180.0° | 179.6° |
| C09 | C10 | C11 | C12 | 1.0° | 0.0° |
| C10 | C09 | C15 | C14 | 1.4° | 0.7° |
| C10 | C09 | C08 | C15 | 175.9° | 179.9° |
| C10 | C09 | C08 | O16 | 2.2° | 142.0° |
| C10 | C09 | C15 | H151 | 178.6° | 180.0° |
| C10 | C09 | C08 | H081 | 120.0° | 20.9° |
| C09 | C10 | C11 | H111 | 179.0° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL13 | 178.7° | 180.0° |
| C10 | C11 | C12 | C14 | 0.2° | 0.0° |
| C11 | C10 | C09 | C08 | 177.6° | 179.7° |
| C11 | C10 | C09 | C15 | 1.8° | 0.4° |
| C11 | C12 | CL13 | C14 | 178.5° | 180.0° |
| C11 | C12 | C14 | C15 | 0.6° | 0.4° |
| C12 | C11 | C10 | H101 | 179.0° | 179.7° |
| C11 | C12 | C14 | H141 | 179.4° | 179.7° |
| CL13 | C12 | C14 | C15 | 179.1° | 179.7° |
| CL13 | C12 | C11 | H111 | 1.3° | 0.0° |
| CL13 | C12 | C14 | H141 | 0.9° | 0.3° |
| C12 | C14 | C15 | H141 | 180.0° | 179.3° |
| C12 | C14 | C15 | C09 | 0.2° | 0.7° |
| C12 | C14 | C15 | H151 | 179.8° | 180.0° |
| C14 | C12 | C11 | H111 | 179.8° | 180.0° |
| C14 | C15 | C09 | C08 | 177.4° | 179.4° |
| C14 | C15 | C09 | H151 | 180.0° | 179.3° |
| C09 | C08 | O16 | H081 | 115.5° | 121.1° |
| C09 | C08 | O16 | C05 | 176.4° | 146.0° |
| C08 | C09 | C10 | H101 | 2.4° | 0.1° |
| C08 | C09 | C15 | H151 | 2.6° | 0.1° |
| C09 | C08 | C07 | H072 | 50.4° | 2.9° |
| C09 | C08 | C07 | H071 | 72.6° | 119.7° |
| O16 | C08 | C09 | C15 | 173.7° | 37.8° |
| C08 | O16 | C05 | H051 | 77.2° | 78.6° |
| O16 | C08 | C07 | H072 | 72.9° | 116.6° |
| O16 | C08 | C07 | H071 | 164.1° | 120.7° |
| O16 | C05 | C06 | H062 | 109.0° | 81.2° |
| O16 | C05 | C06 | H061 | 130.0° | 155.3° |
| C05 | O16 | C08 | H081 | 60.9° | 92.9° |
| C15 | C09 | C10 | H101 | 178.2° | 180.0° |
| C15 | C09 | C08 | H081 | 55.9° | 159.0° |
| C09 | C15 | C14 | H141 | 179.8° | 180.0° |
| H101 | C10 | C11 | H111 | 1.0° | 0.3° |
| H151 | C15 | C14 | H141 | 0.2° | 0.7° |
| H051 | C05 | C06 | H062 | 134.7° | 160.3° |
| H051 | C05 | C06 | H061 | 13.7° | 36.8° |
| H062 | C06 | C07 | H072 | 18.3° | 21.4° |
| H062 | C06 | C07 | H071 | 104.7° | 143.8° |
| H061 | C06 | C07 | H072 | 139.3° | 102.1° |
| H061 | C06 | C07 | H071 | 16.3° | 20.3° |
| H072 | C07 | C08 | H081 | 173.1° | 123.9° |
| H071 | C07 | C08 | H081 | 50.1° | 1.3° |
| H012 | N01 | N02 | H021 | 0.0° | 0.0° |
| H011 | N01 | N02 | H021 | 120.0° | 123.9° |
