PTS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S1 | C2 | sing | 1.79Å | 1.69Å | Aromatic |
S1 | C9 | sing | 1.77Å | 1.69Å | Aromatic |
C2 | C3 | doub | 1.35Å | 1.41Å | Aromatic |
C2 | S10 | sing | 1.76Å | 1.74Å | |
C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.52Å | 1.51Å | |
C4 | C9 | doub | 1.36Å | 1.42Å | Aromatic |
C5 | C6 | sing | 1.52Å | 1.56Å | |
C5 | N14 | sing | 1.47Å | 1.49Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | S8 | sing | 1.82Å | 1.77Å | |
C7 | C15 | sing | 1.53Å | 1.53Å | |
C7 | H7 | sing | 1.09Å | 1.12Å | |
S8 | C9 | sing | 1.76Å | 1.68Å | |
S8 | O16 | doub | 1.42Å | 1.44Å | |
S8 | O17 | doub | 1.42Å | 1.43Å | |
S10 | O11 | doub | 1.42Å | 1.43Å | |
S10 | O12 | doub | 1.42Å | 1.43Å | |
S10 | N13 | sing | 1.65Å | 1.73Å | |
N13 | HN31 | sing | 0.97Å | 1.02Å | |
N13 | HN32 | sing | 0.97Å | 1.02Å | |
N14 | HN41 | sing | 1.01Å | 1.02Å | |
N14 | HN42 | sing | 1.01Å | 1.02Å | |
C15 | H151 | sing | 1.09Å | 1.11Å | |
C15 | H152 | sing | 1.09Å | 1.11Å | |
C15 | H153 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | S1 | C9 | 93.1° | 97.5° |
S1 | C2 | C3 | 112.0° | 101.8° |
S1 | C2 | S10 | 123.0° | 129.1° |
S1 | C9 | C4 | 112.1° | 104.5° |
S1 | C9 | S8 | 122.8° | 128.3° |
C3 | C2 | S10 | 123.3° | 129.1° |
C2 | C3 | C4 | 111.6° | 120.4° |
C2 | C3 | H3 | 123.6° | 119.8° |
C2 | S10 | O11 | 111.5° | 105.8° |
C2 | S10 | O12 | 109.6° | 105.8° |
C2 | S10 | N13 | 108.4° | 107.4° |
C4 | C3 | H3 | 124.8° | 119.8° |
C3 | C4 | C5 | 124.2° | 122.1° |
C3 | C4 | C9 | 110.9° | 115.8° |
C5 | C4 | C9 | 124.7° | 122.1° |
C4 | C5 | C6 | 112.1° | 111.9° |
C4 | C5 | N14 | 111.3° | 108.9° |
C4 | C5 | H5 | 105.7° | 109.0° |
C4 | C9 | S8 | 124.1° | 127.2° |
C6 | C5 | N14 | 107.3° | 109.1° |
C6 | C5 | H5 | 109.8° | 109.0° |
C5 | C6 | C7 | 113.0° | 110.9° |
C5 | C6 | H61 | 110.9° | 109.2° |
C5 | C6 | H62 | 110.9° | 109.3° |
N14 | C5 | H5 | 110.6° | 108.9° |
C5 | N14 | HN41 | 111.3° | 106.8° |
C5 | N14 | HN42 | 111.6° | 106.7° |
C7 | C6 | H61 | 110.9° | 109.2° |
C7 | C6 | H62 | 110.9° | 109.2° |
C6 | C7 | S8 | 108.1° | 107.2° |
C6 | C7 | C15 | 113.4° | 109.9° |
C6 | C7 | H7 | 106.4° | 110.0° |
H61 | C6 | H62 | 99.4° | 109.1° |
S8 | C7 | C15 | 104.8° | 109.9° |
S8 | C7 | H7 | 114.8° | 110.0° |
C7 | S8 | C9 | 101.1° | 100.9° |
C7 | S8 | O16 | 107.1° | 112.0° |
C7 | S8 | O17 | 107.0° | 111.9° |
C15 | C7 | H7 | 109.5° | 109.9° |
C7 | C15 | H151 | 113.4° | 109.5° |
C7 | C15 | H152 | 110.7° | 109.5° |
C7 | C15 | H153 | 110.8° | 109.5° |
C9 | S8 | O16 | 111.3° | 103.2° |
C9 | S8 | O17 | 110.0° | 103.2° |
O16 | S8 | O17 | 118.7° | 122.4° |
O11 | S10 | O12 | 116.7° | 125.4° |
O11 | S10 | N13 | 104.8° | 105.8° |
O12 | S10 | N13 | 105.2° | 105.8° |
S10 | N13 | HN31 | 108.4° | 120.0° |
S10 | N13 | HN32 | 112.6° | 120.0° |
HN31 | N13 | HN32 | 112.7° | 120.0° |
HN41 | N14 | HN42 | 111.5° | 106.8° |
H151 | C15 | H152 | 110.8° | 109.5° |
H151 | C15 | H153 | 110.7° | 109.4° |
H152 | C15 | H153 | 99.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | C2 | C3 | S10 | 165.6° | 179.9° |
S1 | C2 | C3 | C4 | 2.2° | 0.2° |
S1 | C2 | C3 | H3 | 177.8° | 179.9° |
C2 | S1 | C9 | C4 | 4.9° | 0.3° |
C2 | S1 | C9 | S8 | 173.7° | 179.5° |
S1 | C2 | S10 | O11 | 36.9° | 22.5° |
S1 | C2 | S10 | O12 | 93.9° | 157.4° |
S1 | C2 | S10 | N13 | 151.7° | 90.1° |
C9 | S1 | C2 | C3 | 4.1° | 0.0° |
C9 | S1 | C2 | S10 | 169.7° | 179.8° |
S1 | C9 | C4 | C3 | 4.4° | 0.4° |
S1 | C9 | C4 | C5 | 179.1° | 179.5° |
S1 | C9 | C4 | S8 | 168.6° | 179.7° |
S1 | C9 | S8 | C7 | 165.2° | 169.7° |
S1 | C9 | S8 | O16 | 51.8° | 53.8° |
S1 | C9 | S8 | O17 | 81.9° | 74.6° |
C2 | C3 | C4 | H3 | 180.0° | 179.8° |
C2 | C3 | C4 | C5 | 177.9° | 179.5° |
C2 | C3 | C4 | C9 | 1.4° | 0.5° |
C3 | C2 | S10 | O11 | 159.1° | 157.3° |
C3 | C2 | S10 | O12 | 70.1° | 22.5° |
C3 | C2 | S10 | N13 | 44.3° | 90.1° |
S10 | C2 | C3 | C4 | 167.8° | 179.9° |
S10 | C2 | C3 | H3 | 12.2° | 0.1° |
C2 | S10 | O11 | O12 | 127.1° | 123.1° |
C2 | S10 | O11 | N13 | 117.1° | 113.7° |
C2 | S10 | O12 | N13 | 116.4° | 113.7° |
C2 | S10 | N13 | HN31 | 180.0° | 180.0° |
C2 | S10 | N13 | HN32 | 54.7° | 0.0° |
C3 | C4 | C5 | C9 | 176.0° | 180.0° |
C3 | C4 | C5 | C6 | 167.2° | 156.5° |
C3 | C4 | C5 | N14 | 72.6° | 35.8° |
C3 | C4 | C5 | H5 | 47.5° | 82.9° |
C3 | C4 | C9 | S8 | 173.0° | 179.3° |
H3 | C3 | C4 | C5 | 2.1° | 0.4° |
H3 | C3 | C4 | C9 | 178.6° | 179.7° |
C4 | C5 | C6 | N14 | 122.5° | 120.6° |
C4 | C5 | C6 | H5 | 117.2° | 120.6° |
C4 | C5 | N14 | H5 | 117.2° | 118.8° |
C4 | C5 | C6 | C7 | 48.3° | 62.2° |
C4 | C5 | C6 | H61 | 77.0° | 58.1° |
C4 | C5 | C6 | H62 | 173.5° | 177.4° |
C5 | C4 | C9 | S8 | 10.6° | 0.7° |
C4 | C5 | N14 | HN41 | 180.0° | 57.6° |
C4 | C5 | N14 | HN42 | 54.7° | 56.2° |
C9 | C4 | C5 | C6 | 16.8° | 23.6° |
C9 | C4 | C5 | N14 | 103.3° | 144.3° |
C9 | C4 | C5 | H5 | 136.5° | 97.0° |
C4 | C9 | S8 | C7 | 27.4° | 10.7° |
C4 | C9 | S8 | O16 | 140.9° | 126.6° |
C4 | C9 | S8 | O17 | 85.5° | 105.1° |
C6 | C5 | N14 | H5 | 119.8° | 118.8° |
C5 | C6 | C7 | H61 | 125.3° | 120.3° |
C5 | C6 | C7 | H62 | 125.2° | 120.4° |
C5 | C6 | H61 | H62 | 116.7° | 119.4° |
C5 | C6 | C7 | S8 | 69.7° | 72.8° |
C5 | C6 | C7 | C15 | 174.6° | 46.6° |
C5 | C6 | C7 | H7 | 54.1° | 167.7° |
C6 | C5 | N14 | HN41 | 57.1° | 179.9° |
C6 | C5 | N14 | HN42 | 68.2° | 66.2° |
N14 | C5 | C6 | C7 | 74.2° | 177.2° |
N14 | C5 | C6 | H61 | 160.5° | 62.5° |
N14 | C5 | C6 | H62 | 51.0° | 56.8° |
C5 | N14 | HN41 | HN42 | 125.3° | 113.8° |
H5 | C5 | C6 | C7 | 165.5° | 58.4° |
H5 | C5 | C6 | H61 | 40.2° | 178.8° |
H5 | C5 | C6 | H62 | 69.3° | 61.9° |
H5 | C5 | N14 | HN41 | 62.8° | 61.1° |
H5 | C5 | N14 | HN42 | 171.9° | 175.0° |
C7 | C6 | H61 | H62 | 116.8° | 119.3° |
C6 | C7 | S8 | C15 | 121.3° | 119.4° |
C6 | C7 | S8 | H7 | 118.5° | 119.5° |
C6 | C7 | C15 | H7 | 118.7° | 121.1° |
C6 | C7 | S8 | C9 | 54.1° | 43.0° |
C6 | C7 | S8 | O16 | 170.6° | 152.2° |
C6 | C7 | S8 | O17 | 61.1° | 66.1° |
C6 | C7 | C15 | H151 | 180.0° | 178.9° |
C6 | C7 | C15 | H152 | 54.7° | 58.9° |
C6 | C7 | C15 | H153 | 54.8° | 61.2° |
H61 | C6 | C7 | S8 | 55.6° | 47.6° |
H61 | C6 | C7 | C15 | 60.2° | 166.9° |
H61 | C6 | C7 | H7 | 179.4° | 72.0° |
H62 | C6 | C7 | S8 | 165.1° | 166.8° |
H62 | C6 | C7 | C15 | 49.3° | 73.8° |
H62 | C6 | C7 | H7 | 71.1° | 47.3° |
S8 | C7 | C15 | H7 | 123.7° | 121.1° |
C7 | S8 | C9 | O16 | 113.4° | 115.9° |
C7 | S8 | C9 | O17 | 112.9° | 115.8° |
C7 | S8 | O16 | O17 | 121.2° | 137.1° |
S8 | C7 | C15 | H151 | 62.4° | 61.2° |
S8 | C7 | C15 | H152 | 63.0° | 58.9° |
S8 | C7 | C15 | H153 | 172.4° | 178.9° |
C15 | C7 | S8 | C9 | 175.3° | 76.3° |
C15 | C7 | S8 | O16 | 68.1° | 32.9° |
C15 | C7 | S8 | O17 | 60.2° | 174.6° |
C7 | C15 | H151 | H152 | 125.3° | 120.1° |
C7 | C15 | H151 | H153 | 125.2° | 120.0° |
C7 | C15 | H152 | H153 | 116.6° | 120.0° |
H7 | C7 | S8 | C9 | 64.4° | 162.5° |
H7 | C7 | S8 | O16 | 52.1° | 88.3° |
H7 | C7 | S8 | O17 | 179.6° | 53.4° |
H7 | C7 | C15 | H151 | 61.3° | 60.0° |
H7 | C7 | C15 | H152 | 173.4° | 180.0° |
H7 | C7 | C15 | H153 | 63.9° | 59.9° |
C9 | S8 | O16 | O17 | 129.2° | 115.2° |
O11 | S10 | O12 | N13 | 115.6° | 123.2° |
O11 | S10 | N13 | HN31 | 60.8° | 67.4° |
O11 | S10 | N13 | HN32 | 173.8° | 112.6° |
O12 | S10 | N13 | HN31 | 62.8° | 67.4° |
O12 | S10 | N13 | HN32 | 62.6° | 112.6° |
S10 | N13 | HN31 | HN32 | 125.3° | 180.0° |
H151 | C15 | H152 | H153 | 116.6° | 119.9° |