S13
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C3 | sing | 1.43Å | 1.43Å | |
O4 | C4 | sing | 1.43Å | 1.44Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
O2 | C2 | sing | 1.43Å | 1.43Å | |
C2 | C1 | sing | 1.53Å | 1.55Å | |
O6 | C6 | sing | 1.43Å | 1.43Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | O5 | sing | 1.43Å | 1.46Å | |
C1 | O5 | sing | 1.42Å | 1.44Å | |
C1 | O7 | sing | 1.44Å | 1.43Å | |
C1 | C7 | sing | 1.54Å | 1.53Å | |
O7 | N1 | sing | 1.47Å | 1.43Å | |
C7 | C8 | sing | 1.55Å | 1.53Å | |
N1 | C8 | sing | 1.48Å | 1.33Å | |
C8 | C9 | sing | 1.51Å | 1.40Å | |
C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C15 | sing | 1.51Å | 1.53Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H153 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
N1 | HN1 | sing | 1.01Å | 1.00Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C3 | C4 | 109.6° | 109.6° |
O3 | C3 | C2 | 109.8° | 109.5° |
O3 | C3 | H3 | 109.6° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O4 | C4 | C3 | 110.3° | 109.5° |
O4 | C4 | C5 | 110.7° | 109.5° |
O4 | C4 | H4 | 108.5° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C3 | C2 | 110.8° | 109.0° |
C3 | C4 | C5 | 110.7° | 109.3° |
C3 | C4 | H4 | 108.5° | 109.5° |
C4 | C3 | H3 | 108.6° | 109.5° |
C3 | C2 | O2 | 109.9° | 109.5° |
C3 | C2 | C1 | 111.6° | 109.2° |
C2 | C3 | H3 | 108.4° | 109.6° |
C3 | C2 | H2 | 107.9° | 109.5° |
C4 | C5 | C6 | 112.8° | 109.5° |
C4 | C5 | O5 | 110.2° | 109.4° |
C4 | C5 | H5 | 105.7° | 109.6° |
C5 | C4 | H4 | 108.1° | 109.5° |
O2 | C2 | C1 | 110.2° | 109.5° |
O2 | C2 | H2 | 109.4° | 109.6° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C2 | C1 | O5 | 110.8° | 110.8° |
C2 | C1 | O7 | 110.4° | 110.5° |
C2 | C1 | C7 | 111.3° | 109.9° |
C1 | C2 | H2 | 107.6° | 109.5° |
O6 | C6 | C5 | 109.5° | 109.5° |
O6 | C6 | H61 | 109.5° | 109.5° |
O6 | C6 | H62 | 109.5° | 109.4° |
C6 | O6 | HO6 | 109.5° | 114.0° |
C6 | C5 | O5 | 106.1° | 109.5° |
C6 | C5 | H5 | 109.8° | 109.5° |
C5 | C6 | H61 | 109.5° | 109.5° |
C5 | C6 | H62 | 109.4° | 109.5° |
C5 | O5 | C1 | 113.8° | 114.2° |
O5 | C5 | H5 | 112.3° | 109.4° |
O5 | C1 | O7 | 109.7° | 110.7° |
O5 | C1 | C7 | 109.3° | 110.0° |
O7 | C1 | C7 | 105.1° | 104.9° |
C1 | O7 | N1 | 107.9° | 108.8° |
C1 | C7 | C8 | 103.5° | 101.2° |
C1 | C7 | H71 | 111.5° | 111.1° |
C1 | C7 | H72 | 112.8° | 111.1° |
O7 | N1 | C8 | 112.5° | 108.1° |
O7 | N1 | HN1 | 108.5° | 110.9° |
C7 | C8 | N1 | 107.9° | 103.3° |
C7 | C8 | C9 | 126.9° | 110.7° |
C7 | C8 | H8 | 120.9° | 110.7° |
C8 | C7 | H71 | 111.5° | 111.1° |
C8 | C7 | H72 | 112.8° | 111.1° |
N1 | C8 | C9 | 125.2° | 110.7° |
N1 | C8 | H8 | 130.6° | 110.7° |
C8 | N1 | HN1 | 108.5° | 111.0° |
C8 | C9 | C10 | 120.6° | 120.0° |
C8 | C9 | C14 | 119.8° | 120.0° |
C9 | C8 | H8 | 10.0° | 110.6° |
C9 | C10 | C11 | 120.1° | 120.0° |
C10 | C9 | C14 | 119.5° | 120.0° |
C9 | C10 | H10 | 120.0° | 120.0° |
C10 | C11 | C12 | 120.0° | 120.0° |
C11 | C10 | H10 | 119.9° | 120.0° |
C10 | C11 | H11 | 120.0° | 120.0° |
C9 | C14 | C13 | 120.4° | 120.0° |
C9 | C14 | H14 | 119.8° | 120.1° |
C11 | C12 | C13 | 120.1° | 120.0° |
C11 | C12 | C15 | 120.2° | 120.0° |
C12 | C11 | H11 | 120.0° | 120.0° |
C14 | C13 | C12 | 119.8° | 120.0° |
C14 | C13 | H13 | 120.1° | 120.0° |
C13 | C14 | H14 | 119.8° | 120.0° |
C13 | C12 | C15 | 119.7° | 120.0° |
C12 | C13 | H13 | 120.1° | 120.0° |
C12 | C15 | H151 | 109.5° | 109.5° |
C12 | C15 | H152 | 109.5° | 109.5° |
C12 | C15 | H153 | 109.5° | 109.5° |
H151 | C15 | H152 | 109.4° | 109.5° |
H151 | C15 | H153 | 109.5° | 109.5° |
H152 | C15 | H153 | 109.5° | 109.5° |
H71 | C7 | H72 | 104.9° | 110.9° |
H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C3 | C4 | O4 | 63.7° | 62.8° |
O3 | C3 | C4 | C2 | 121.3° | 119.8° |
O3 | C3 | C4 | H3 | 119.7° | 120.3° |
O3 | C3 | C2 | H3 | 119.7° | 120.3° |
O3 | C3 | C4 | C5 | 173.4° | 177.3° |
O3 | C3 | C2 | O2 | 66.0° | 64.2° |
O3 | C3 | C2 | C1 | 171.4° | 175.9° |
O3 | C3 | C4 | H4 | 55.0° | 57.3° |
O3 | C3 | C2 | H2 | 53.3° | 56.1° |
O4 | C4 | C3 | C5 | 122.8° | 119.9° |
O4 | C4 | C3 | H4 | 118.7° | 120.1° |
O4 | C4 | C3 | C2 | 174.9° | 177.4° |
O4 | C4 | C5 | H4 | 118.7° | 120.0° |
O4 | C4 | C5 | C6 | 62.6° | 62.0° |
O4 | C4 | C5 | O5 | 178.9° | 178.0° |
O4 | C4 | C5 | H5 | 57.3° | 58.1° |
O4 | C4 | C3 | H3 | 56.0° | 57.5° |
C4 | C3 | C2 | H3 | 119.1° | 119.8° |
C3 | C4 | C5 | H4 | 118.7° | 120.0° |
C4 | C3 | C2 | O2 | 172.8° | 176.0° |
C4 | C3 | C2 | C1 | 50.2° | 56.1° |
C3 | C4 | C5 | C6 | 174.8° | 178.1° |
C3 | C4 | C5 | O5 | 56.3° | 58.1° |
C3 | C4 | C5 | H5 | 65.3° | 61.9° |
C3 | C4 | O4 | HO4 | 108.2° | 179.8° |
C4 | C3 | O3 | HO3 | 82.5° | 60.0° |
C4 | C3 | C2 | H2 | 67.9° | 63.8° |
C2 | C3 | C4 | C5 | 52.1° | 57.5° |
C3 | C2 | O2 | C1 | 123.5° | 119.7° |
C3 | C2 | O2 | H2 | 118.4° | 120.2° |
C3 | C2 | C1 | H2 | 118.3° | 119.9° |
C3 | C2 | C1 | O5 | 52.4° | 56.2° |
C3 | C2 | C1 | O7 | 69.3° | 66.9° |
C3 | C2 | C1 | C7 | 174.3° | 177.9° |
C2 | C3 | C4 | H4 | 66.4° | 62.5° |
C2 | C3 | O3 | HO3 | 155.6° | 179.4° |
C3 | C2 | O2 | HO2 | 128.0° | 60.0° |
C4 | C5 | C6 | O6 | 52.6° | 175.1° |
C4 | C5 | C6 | O5 | 120.8° | 119.9° |
C4 | C5 | C6 | H5 | 117.5° | 120.1° |
C4 | C5 | O5 | H5 | 117.5° | 120.0° |
C4 | C5 | O5 | C1 | 60.7° | 60.1° |
C4 | C5 | C6 | H61 | 67.5° | 55.1° |
C4 | C5 | C6 | H62 | 172.6° | 64.9° |
C5 | C4 | O4 | HO4 | 14.7° | 60.0° |
C5 | C4 | C3 | H3 | 66.8° | 62.4° |
O2 | C2 | C1 | H2 | 119.3° | 120.2° |
O2 | C2 | C1 | O5 | 174.9° | 176.1° |
O2 | C2 | C1 | O7 | 53.2° | 53.0° |
O2 | C2 | C1 | C7 | 63.2° | 62.2° |
O2 | C2 | C3 | H3 | 53.7° | 56.1° |
C2 | C1 | O5 | C5 | 58.5° | 59.5° |
C2 | C1 | O5 | O7 | 122.2° | 122.9° |
C2 | C1 | O5 | C7 | 123.1° | 121.7° |
C2 | C1 | O7 | C7 | 120.2° | 118.3° |
C2 | C1 | O7 | N1 | 137.3° | 141.2° |
C2 | C1 | C7 | C8 | 136.3° | 154.0° |
C2 | C1 | C7 | H71 | 103.7° | 36.0° |
C2 | C1 | C7 | H72 | 14.1° | 88.0° |
C1 | C2 | C3 | H3 | 68.9° | 63.8° |
C1 | C2 | O2 | HO2 | 4.5° | 179.7° |
O6 | C6 | C5 | H61 | 120.0° | 120.1° |
O6 | C6 | C5 | H62 | 120.0° | 120.0° |
O6 | C6 | C5 | O5 | 68.3° | 64.9° |
O6 | C6 | C5 | H5 | 170.1° | 55.0° |
O6 | C6 | H61 | H62 | 120.0° | 119.9° |
C6 | C5 | O5 | H5 | 120.0° | 120.0° |
C6 | C5 | O5 | C1 | 176.9° | 179.9° |
C5 | C6 | H61 | H62 | 120.0° | 120.0° |
C5 | C6 | O6 | HO6 | 77.5° | 180.0° |
C6 | C5 | C4 | H4 | 56.1° | 58.0° |
C5 | O5 | C1 | O7 | 63.7° | 63.4° |
C5 | O5 | C1 | C7 | 178.4° | 178.8° |
O5 | C5 | C6 | H61 | 171.7° | 175.0° |
O5 | C5 | C6 | H62 | 51.7° | 55.1° |
O5 | C5 | C4 | H4 | 62.4° | 61.9° |
O5 | C1 | O7 | C7 | 117.4° | 118.5° |
O5 | C1 | O7 | N1 | 100.3° | 95.7° |
O5 | C1 | C7 | C8 | 101.0° | 83.7° |
O5 | C1 | C7 | H71 | 19.0° | 158.3° |
O5 | C1 | C7 | H72 | 136.8° | 34.3° |
C1 | O5 | C5 | H5 | 56.9° | 59.9° |
O5 | C1 | C2 | H2 | 65.8° | 63.7° |
O7 | C1 | C7 | C8 | 16.7° | 35.3° |
C1 | O7 | N1 | C8 | 11.1° | 0.3° |
O7 | C1 | C7 | H71 | 136.7° | 82.7° |
O7 | C1 | C7 | H72 | 105.5° | 153.3° |
C1 | O7 | N1 | HN1 | 131.1° | 122.2° |
O7 | C1 | C2 | H2 | 172.4° | 173.2° |
C7 | C1 | O7 | N1 | 17.1° | 22.9° |
C1 | C7 | C8 | H71 | 120.0° | 118.0° |
C1 | C7 | C8 | H72 | 122.2° | 118.1° |
C1 | C7 | C8 | N1 | 10.6° | 34.5° |
C1 | C7 | C8 | C9 | 171.0° | 153.0° |
C1 | C7 | C8 | H8 | 161.3° | 84.0° |
C1 | C7 | H71 | H72 | 122.4° | 124.1° |
C7 | C1 | C2 | H2 | 56.1° | 58.0° |
O7 | N1 | C8 | C7 | 0.2° | 22.2° |
O7 | N1 | C8 | HN1 | 120.0° | 121.9° |
O7 | N1 | C8 | C9 | 178.7° | 140.7° |
O7 | N1 | C8 | H8 | 170.6° | 96.4° |
C7 | C8 | N1 | C9 | 178.5° | 118.5° |
C7 | C8 | N1 | H8 | 170.8° | 118.5° |
C7 | C8 | C9 | H8 | 56.1° | 123.0° |
C7 | C8 | C9 | C10 | 16.7° | 102.4° |
C7 | C8 | C9 | C14 | 165.0° | 77.6° |
C8 | C7 | H71 | H72 | 122.4° | 124.0° |
C7 | C8 | N1 | HN1 | 119.8° | 99.8° |
N1 | C8 | C9 | H8 | 125.7° | 123.1° |
N1 | C8 | C9 | C10 | 161.5° | 143.7° |
N1 | C8 | C9 | C14 | 16.8° | 36.3° |
N1 | C8 | C7 | H71 | 130.5° | 83.5° |
N1 | C8 | C7 | H72 | 111.7° | 152.6° |
C8 | C9 | C10 | C14 | 178.3° | 180.0° |
C8 | C9 | C10 | C11 | 179.1° | 180.0° |
C8 | C9 | C14 | C13 | 179.2° | 180.0° |
C8 | C9 | C10 | H10 | 0.9° | 0.3° |
C8 | C9 | C14 | H14 | 0.8° | 0.0° |
C9 | C8 | C7 | H71 | 51.0° | 35.0° |
C9 | C8 | C7 | H72 | 66.8° | 89.0° |
C9 | C8 | N1 | HN1 | 58.7° | 18.7° |
C9 | C10 | C11 | H10 | 180.0° | 179.7° |
C9 | C10 | C11 | C12 | 0.8° | 0.0° |
C10 | C9 | C14 | C13 | 0.9° | 0.0° |
C9 | C10 | C11 | H11 | 179.2° | 180.0° |
C10 | C9 | C14 | H14 | 179.1° | 180.0° |
C10 | C9 | C8 | H8 | 72.7° | 20.7° |
C11 | C10 | C9 | C14 | 0.8° | 0.0° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.8° | 0.0° |
C10 | C11 | C12 | C15 | 179.8° | 180.0° |
C9 | C14 | C13 | H14 | 180.0° | 180.0° |
C9 | C14 | C13 | C12 | 0.9° | 0.0° |
C14 | C9 | C10 | H10 | 179.2° | 179.7° |
C9 | C14 | C13 | H13 | 179.1° | 180.0° |
C14 | C9 | C8 | H8 | 109.0° | 159.3° |
C11 | C12 | C13 | C14 | 0.9° | 0.0° |
C11 | C12 | C13 | C15 | 179.4° | 180.0° |
C12 | C11 | C10 | H10 | 179.2° | 179.7° |
C11 | C12 | C15 | H151 | 5.4° | 90.0° |
C11 | C12 | C15 | H152 | 125.4° | 150.0° |
C11 | C12 | C15 | H153 | 114.6° | 30.0° |
C11 | C12 | C13 | H13 | 179.1° | 180.0° |
C14 | C13 | C12 | H13 | 180.0° | 180.0° |
C14 | C13 | C12 | C15 | 179.8° | 180.0° |
C13 | C12 | C11 | H11 | 179.2° | 180.0° |
C13 | C12 | C15 | H151 | 175.2° | 90.0° |
C13 | C12 | C15 | H152 | 55.3° | 30.0° |
C13 | C12 | C15 | H153 | 64.8° | 150.0° |
C12 | C13 | C14 | H14 | 179.1° | 180.0° |
C15 | C12 | C11 | H11 | 0.2° | 0.0° |
C12 | C15 | H151 | H152 | 120.0° | 120.0° |
C12 | C15 | H151 | H153 | 120.0° | 120.0° |
C12 | C15 | H152 | H153 | 120.0° | 120.0° |
C15 | C12 | C13 | H13 | 0.3° | 0.1° |
H10 | C10 | C11 | H11 | 0.8° | 0.3° |
H151 | C15 | H152 | H153 | 120.0° | 120.1° |
H13 | C13 | C14 | H14 | 1.0° | 0.0° |
H8 | C8 | C7 | H71 | 41.3° | 158.0° |
H8 | C8 | C7 | H72 | 76.5° | 34.0° |
H8 | C8 | N1 | HN1 | 69.4° | 141.7° |
H5 | C5 | C6 | H61 | 50.1° | 65.1° |
H5 | C5 | C6 | H62 | 69.9° | 175.0° |
H5 | C5 | C4 | H4 | 176.0° | 178.1° |
H61 | C6 | O6 | HO6 | 42.6° | 59.9° |
H62 | C6 | O6 | HO6 | 162.6° | 60.0° |
H4 | C4 | O4 | HO4 | 133.1° | 60.0° |
H4 | C4 | C3 | H3 | 174.7° | 177.6° |
H3 | C3 | O3 | HO3 | 36.7° | 60.3° |
H3 | C3 | C2 | H2 | 173.0° | 176.4° |
H2 | C2 | O2 | HO2 | 113.7° | 60.2° |