PSG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
C7 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
C9 | N1 | sing | 1.41Å | 1.50Å | |
C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C12 | S1 | sing | 1.76Å | 1.90Å | |
N1 | O11 | doub | 1.39Å | 1.43Å | |
N1 | O12 | sing | 1.39Å | 1.43Å | |
S1 | C1 | sing | 1.83Å | 1.91Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.10Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C2 | O2 | sing | 1.43Å | 1.28Å | |
C2 | H2 | sing | 1.10Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | H3 | sing | 1.10Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.10Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.47Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | H5 | sing | 1.10Å | 1.11Å | |
C6 | O6 | sing | 1.42Å | 1.44Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | C7 | C12 | 120.5° | 120.6° |
C8 | C7 | H7 | 119.2° | 119.0° |
C7 | C8 | C9 | 120.1° | 120.0° |
C7 | C8 | H8 | 119.5° | 119.4° |
C12 | C7 | H7 | 120.3° | 120.4° |
C7 | C12 | C11 | 119.9° | 118.7° |
C7 | C12 | S1 | 121.8° | 120.6° |
C9 | C8 | H8 | 120.4° | 120.6° |
C8 | C9 | C10 | 120.1° | 120.0° |
C8 | C9 | N1 | 120.1° | 120.0° |
C10 | C9 | N1 | 119.7° | 120.0° |
C9 | C10 | C11 | 119.5° | 120.0° |
C9 | C10 | H10 | 120.9° | 120.6° |
C9 | N1 | O11 | 120.1° | 121.5° |
C9 | N1 | O12 | 120.0° | 121.5° |
C11 | C10 | H10 | 119.7° | 119.4° |
C10 | C11 | C12 | 119.9° | 120.6° |
C10 | C11 | H11 | 119.7° | 118.9° |
C12 | C11 | H11 | 120.4° | 120.4° |
C11 | C12 | S1 | 118.3° | 120.7° |
C12 | S1 | C1 | 116.1° | 99.4° |
O11 | N1 | O12 | 119.9° | 117.0° |
S1 | C1 | C2 | 121.6° | 110.2° |
S1 | C1 | O5 | 122.7° | 109.6° |
S1 | C1 | H1 | 27.6° | 106.1° |
C2 | C1 | O5 | 115.7° | 110.8° |
C2 | C1 | H1 | 126.6° | 110.7° |
C1 | C2 | C3 | 111.0° | 110.8° |
C1 | C2 | O2 | 111.6° | 109.3° |
C1 | C2 | H2 | 106.6° | 111.3° |
O5 | C1 | H1 | 111.2° | 109.4° |
C1 | O5 | C5 | 117.0° | 112.7° |
C3 | C2 | O2 | 108.5° | 108.7° |
C3 | C2 | H2 | 109.8° | 109.0° |
C2 | C3 | C4 | 108.8° | 111.4° |
C2 | C3 | O3 | 107.6° | 109.4° |
C2 | C3 | H3 | 110.8° | 110.8° |
O2 | C2 | H2 | 109.2° | 107.7° |
C2 | O2 | HO2 | 111.7° | 106.5° |
C4 | C3 | O3 | 108.7° | 108.0° |
C4 | C3 | H3 | 109.9° | 110.8° |
C3 | C4 | C5 | 108.4° | 110.8° |
C3 | C4 | O4 | 110.0° | 109.3° |
C3 | C4 | H4 | 109.7° | 109.5° |
O3 | C3 | H3 | 111.0° | 106.2° |
C3 | O3 | HO3 | 107.6° | 106.3° |
C5 | C4 | O4 | 109.2° | 109.3° |
C5 | C4 | H4 | 110.5° | 110.6° |
C4 | C5 | C6 | 113.6° | 111.8° |
C4 | C5 | O5 | 109.0° | 109.9° |
C4 | C5 | H5 | 107.1° | 110.7° |
O4 | C4 | H4 | 108.9° | 107.3° |
C4 | O4 | HO4 | 110.0° | 106.6° |
C6 | C5 | O5 | 109.8° | 107.5° |
C6 | C5 | H5 | 106.3° | 107.3° |
C5 | C6 | O6 | 112.8° | 108.6° |
C5 | C6 | H61 | 111.0° | 110.0° |
C5 | C6 | H62 | 111.0° | 110.0° |
O5 | C5 | H5 | 111.1° | 109.5° |
O6 | C6 | H61 | 111.0° | 109.3° |
O6 | C6 | H62 | 111.0° | 109.3° |
C6 | O6 | HO6 | 112.8° | 107.1° |
H61 | C6 | H62 | 99.4° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | C7 | C12 | H7 | 179.9° | 179.9° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.0° | 0.0° |
C7 | C8 | C9 | N1 | 179.9° | 179.9° |
C8 | C7 | C12 | C11 | 0.0° | 0.1° |
C8 | C7 | C12 | S1 | 179.6° | 179.9° |
C12 | C7 | C8 | C9 | 0.0° | 0.0° |
C12 | C7 | C8 | H8 | 179.9° | 179.9° |
C7 | C12 | C11 | C10 | 0.1° | 0.1° |
C7 | C12 | C11 | S1 | 179.6° | 180.0° |
C7 | C12 | C11 | H11 | 179.9° | 180.0° |
C7 | C12 | S1 | C1 | 109.7° | 60.1° |
H7 | C7 | C8 | C9 | 180.0° | 179.9° |
H7 | C7 | C8 | H8 | 0.0° | 0.1° |
H7 | C7 | C12 | C11 | 179.9° | 179.9° |
H7 | C7 | C12 | S1 | 0.5° | 0.1° |
C8 | C9 | C10 | N1 | 179.9° | 180.0° |
C8 | C9 | C10 | C11 | 0.1° | 0.0° |
C8 | C9 | C10 | H10 | 180.0° | 180.0° |
C8 | C9 | N1 | O11 | 180.0° | 0.0° |
C8 | C9 | N1 | O12 | 0.0° | 179.6° |
H8 | C8 | C9 | C10 | 180.0° | 180.0° |
H8 | C8 | C9 | N1 | 0.1° | 0.0° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 0.1° | 0.0° |
C9 | C10 | C11 | H11 | 179.9° | 180.0° |
C10 | C9 | N1 | O11 | 0.1° | 179.9° |
C10 | C9 | N1 | O12 | 179.9° | 0.3° |
N1 | C9 | C10 | C11 | 180.0° | 179.9° |
N1 | C9 | C10 | H10 | 0.1° | 0.0° |
C9 | N1 | O11 | O12 | 180.0° | 179.6° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | S1 | 179.5° | 179.9° |
H10 | C10 | C11 | C12 | 179.9° | 179.9° |
H10 | C10 | C11 | H11 | 0.1° | 0.0° |
C11 | C12 | S1 | C1 | 69.9° | 119.9° |
H11 | C11 | C12 | S1 | 0.5° | 0.0° |
C12 | S1 | C1 | C2 | 175.6° | 179.9° |
C12 | S1 | C1 | O5 | 2.2° | 57.9° |
C12 | S1 | C1 | H1 | 74.8° | 60.0° |
S1 | C1 | C2 | O5 | 178.0° | 121.5° |
S1 | C1 | C2 | H1 | 32.9° | 117.0° |
S1 | C1 | O5 | H1 | 28.3° | 115.9° |
S1 | C1 | C2 | C3 | 136.2° | 175.1° |
S1 | C1 | C2 | O2 | 102.5° | 65.2° |
S1 | C1 | C2 | H2 | 16.7° | 53.6° |
S1 | C1 | O5 | C5 | 136.1° | 176.2° |
C2 | C1 | O5 | H1 | 153.7° | 122.3° |
C1 | C2 | C3 | O2 | 123.0° | 120.1° |
C1 | C2 | C3 | H2 | 117.6° | 122.8° |
C1 | C2 | O2 | H2 | 117.6° | 121.0° |
C1 | C2 | C3 | C4 | 10.3° | 48.6° |
C1 | C2 | C3 | O3 | 127.8° | 168.0° |
C1 | C2 | C3 | H3 | 110.6° | 75.3° |
C2 | C1 | O5 | C5 | 41.8° | 62.1° |
C1 | C2 | O2 | HO2 | 179.9° | 14.9° |
O5 | C1 | C2 | C3 | 41.7° | 53.6° |
O5 | C1 | C2 | O2 | 79.5° | 173.3° |
O5 | C1 | C2 | H2 | 161.3° | 67.8° |
C1 | O5 | C5 | C4 | 11.5° | 63.1° |
C1 | O5 | C5 | C6 | 136.6° | 175.1° |
C1 | O5 | C5 | H5 | 106.2° | 58.8° |
H1 | C1 | C2 | C3 | 169.2° | 67.9° |
H1 | C1 | C2 | O2 | 69.6° | 51.8° |
H1 | C1 | C2 | H2 | 49.6° | 170.7° |
H1 | C1 | O5 | C5 | 164.4° | 60.3° |
C3 | C2 | O2 | H2 | 119.7° | 118.0° |
C2 | C3 | C4 | O3 | 116.9° | 120.2° |
C2 | C3 | C4 | H3 | 121.5° | 123.9° |
C2 | C3 | O3 | H3 | 121.4° | 119.6° |
C2 | C3 | C4 | C5 | 62.4° | 50.0° |
C2 | C3 | C4 | O4 | 178.2° | 170.5° |
C2 | C3 | C4 | H4 | 58.4° | 72.2° |
C3 | C2 | O2 | HO2 | 57.4° | 106.1° |
C2 | C3 | O3 | HO3 | 180.0° | 162.1° |
O2 | C2 | C3 | C4 | 133.3° | 168.7° |
O2 | C2 | C3 | O3 | 109.1° | 72.0° |
O2 | C2 | C3 | H3 | 12.4° | 44.8° |
H2 | C2 | C3 | C4 | 107.4° | 74.1° |
H2 | C2 | C3 | O3 | 10.2° | 45.2° |
H2 | C2 | C3 | H3 | 131.7° | 161.9° |
H2 | C2 | O2 | HO2 | 62.3° | 135.9° |
C4 | C3 | O3 | H3 | 120.9° | 118.9° |
C3 | C4 | C5 | O4 | 119.9° | 120.5° |
C3 | C4 | C5 | H4 | 120.2° | 121.6° |
C3 | C4 | O4 | H4 | 120.3° | 118.6° |
C3 | C4 | C5 | C6 | 172.1° | 175.3° |
C3 | C4 | C5 | O5 | 65.1° | 56.1° |
C3 | C4 | C5 | H5 | 55.1° | 65.1° |
C4 | C3 | O3 | HO3 | 62.4° | 40.6° |
C3 | C4 | O4 | HO4 | 180.0° | 127.0° |
O3 | C3 | C4 | C5 | 179.3° | 170.2° |
O3 | C3 | C4 | O4 | 61.3° | 69.3° |
O3 | C3 | C4 | H4 | 58.6° | 48.0° |
H3 | C3 | C4 | C5 | 59.1° | 73.9° |
H3 | C3 | C4 | O4 | 60.3° | 46.6° |
H3 | C3 | C4 | H4 | 179.8° | 163.9° |
H3 | C3 | O3 | HO3 | 58.5° | 78.3° |
C5 | C4 | O4 | H4 | 120.8° | 120.0° |
C4 | C5 | C6 | O5 | 122.4° | 120.7° |
C4 | C5 | C6 | H5 | 117.5° | 121.6° |
C4 | C5 | O5 | H5 | 117.7° | 121.9° |
C4 | C5 | C6 | O6 | 47.0° | 179.5° |
C4 | C5 | C6 | H61 | 172.2° | 59.9° |
C4 | C5 | C6 | H62 | 78.3° | 60.9° |
C5 | C4 | O4 | HO4 | 61.1° | 5.7° |
O4 | C4 | C5 | C6 | 52.2° | 64.2° |
O4 | C4 | C5 | O5 | 175.0° | 176.5° |
O4 | C4 | C5 | H5 | 64.8° | 55.4° |
H4 | C4 | C5 | C6 | 67.6° | 53.8° |
H4 | C4 | C5 | O5 | 55.1° | 65.5° |
H4 | C4 | C5 | H5 | 175.4° | 173.4° |
H4 | C4 | O4 | HO4 | 59.7° | 114.3° |
C6 | C5 | O5 | H5 | 117.2° | 116.3° |
C5 | C6 | O6 | H61 | 125.2° | 120.0° |
C5 | C6 | O6 | H62 | 125.2° | 120.0° |
C5 | C6 | H61 | H62 | 116.9° | 121.0° |
C5 | C6 | O6 | HO6 | 180.0° | 90.1° |
O5 | C5 | C6 | O6 | 75.4° | 58.8° |
O5 | C5 | C6 | H61 | 49.9° | 60.8° |
O5 | C5 | C6 | H62 | 159.4° | 178.4° |
H5 | C5 | C6 | O6 | 164.4° | 58.9° |
H5 | C5 | C6 | H61 | 70.3° | 178.5° |
H5 | C5 | C6 | H62 | 39.2° | 60.7° |
O6 | C6 | H61 | H62 | 116.9° | 119.8° |
H61 | C6 | O6 | HO6 | 54.8° | 29.8° |
H62 | C6 | O6 | HO6 | 54.8° | 149.9° |