MTS
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 | 1.68Å | Aromatic |
C2 | C3 | doub | 1.35Å | 1.41Å | Aromatic |
C2 | S10 | sing | 1.76Å | 1.72Å | |
C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.52Å | 1.49Å | |
C4 | C9 | doub | 1.36Å | 1.42Å | Aromatic |
C5 | C6 | sing | 1.52Å | 1.56Å | |
C5 | N14 | sing | 1.47Å | 1.48Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
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 | 1.75Å | 1.70Å | |
S8 | O16 | doub | 1.42Å | 1.44Å | |
S8 | O17 | doub | 1.42Å | 1.44Å | |
S10 | O11 | doub | 1.42Å | 1.43Å | |
S10 | O12 | doub | 1.42Å | 1.43Å | |
S10 | N13 | sing | 1.65Å | 1.75Å | |
N13 | HN31 | sing | 0.97Å | 1.02Å | |
N13 | HN32 | sing | 0.97Å | 1.02Å | |
N14 | C18 | sing | 1.47Å | 1.47Å | |
N14 | HN4 | 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 | |
C18 | H181 | sing | 1.09Å | 1.12Å | |
C18 | H182 | sing | 1.09Å | 1.12Å | |
C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | S1 | C9 | 92.8° | 97.5° |
S1 | C2 | C3 | 112.7° | 101.8° |
S1 | C2 | S10 | 120.6° | 129.1° |
S1 | C9 | C4 | 112.0° | 104.5° |
S1 | C9 | S8 | 122.1° | 128.4° |
C3 | C2 | S10 | 125.4° | 129.1° |
C2 | C3 | C4 | 110.5° | 120.4° |
C2 | C3 | H3 | 124.1° | 119.8° |
C2 | S10 | O11 | 108.2° | 105.8° |
C2 | S10 | O12 | 111.4° | 105.8° |
C2 | S10 | N13 | 109.0° | 107.4° |
C4 | C3 | H3 | 125.4° | 119.8° |
C3 | C4 | C5 | 124.5° | 122.1° |
C3 | C4 | C9 | 111.6° | 115.7° |
C5 | C4 | C9 | 123.9° | 122.2° |
C4 | C5 | C6 | 111.9° | 111.8° |
C4 | C5 | N14 | 108.8° | 109.0° |
C4 | C5 | H5 | 108.4° | 108.9° |
C4 | C9 | S8 | 124.8° | 127.1° |
C6 | C5 | N14 | 109.7° | 109.1° |
C6 | C5 | H5 | 107.5° | 109.0° |
C5 | C6 | C7 | 113.7° | 110.9° |
C5 | C6 | H61 | 110.6° | 109.2° |
C5 | C6 | H62 | 110.6° | 109.2° |
N14 | C5 | H5 | 110.5° | 109.0° |
C5 | N14 | C18 | 108.0° | 106.8° |
C5 | N14 | HN4 | 112.8° | 106.7° |
C7 | C6 | H61 | 110.7° | 109.2° |
C7 | C6 | H62 | 110.7° | 109.2° |
C6 | C7 | S8 | 107.1° | 107.2° |
C6 | C7 | C15 | 112.8° | 109.9° |
C6 | C7 | H7 | 107.8° | 110.0° |
H61 | C6 | H62 | 99.6° | 109.2° |
S8 | C7 | C15 | 106.1° | 110.0° |
S8 | C7 | H7 | 114.3° | 110.0° |
C7 | S8 | C9 | 101.6° | 101.0° |
C7 | S8 | O16 | 107.6° | 111.9° |
C7 | S8 | O17 | 111.1° | 111.9° |
C15 | C7 | H7 | 108.8° | 109.8° |
C7 | C15 | H151 | 112.7° | 109.5° |
C7 | C15 | H152 | 111.0° | 109.5° |
C7 | C15 | H153 | 111.0° | 109.5° |
C9 | S8 | O16 | 111.2° | 103.2° |
C9 | S8 | O17 | 106.7° | 103.2° |
O16 | S8 | O17 | 117.5° | 122.4° |
O11 | S10 | O12 | 116.4° | 125.3° |
O11 | S10 | N13 | 106.2° | 105.8° |
O12 | S10 | N13 | 105.3° | 105.7° |
S10 | N13 | HN31 | 109.0° | 120.0° |
S10 | N13 | HN32 | 112.4° | 120.0° |
HN31 | N13 | HN32 | 112.4° | 120.0° |
C18 | N14 | HN4 | 112.7° | 106.7° |
N14 | C18 | H181 | 108.0° | 109.5° |
N14 | C18 | H182 | 112.8° | 109.5° |
N14 | C18 | H183 | 112.8° | 109.4° |
H151 | C15 | H152 | 111.1° | 109.4° |
H151 | C15 | H153 | 111.0° | 109.4° |
H152 | C15 | H153 | 99.3° | 109.5° |
H181 | C18 | H182 | 112.7° | 109.5° |
H181 | C18 | H183 | 112.7° | 109.5° |
H182 | C18 | H183 | 97.7° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | C2 | C3 | S10 | 166.6° | 180.0° |
S1 | C2 | C3 | C4 | 2.5° | 0.2° |
S1 | C2 | C3 | H3 | 177.6° | 179.9° |
C2 | S1 | C9 | C4 | 6.2° | 0.3° |
C2 | S1 | C9 | S8 | 175.0° | 179.6° |
S1 | C2 | S10 | O11 | 38.9° | 22.7° |
S1 | C2 | S10 | O12 | 90.2° | 157.4° |
S1 | C2 | S10 | N13 | 154.1° | 90.0° |
C9 | S1 | C2 | C3 | 5.0° | 0.1° |
C9 | S1 | C2 | S10 | 172.4° | 179.9° |
S1 | C9 | C4 | C3 | 5.8° | 0.4° |
S1 | C9 | C4 | C5 | 176.7° | 179.0° |
S1 | C9 | C4 | S8 | 168.4° | 179.9° |
S1 | C9 | S8 | C7 | 167.9° | 169.2° |
S1 | C9 | S8 | O16 | 53.7° | 53.4° |
S1 | C9 | S8 | O17 | 75.6° | 75.0° |
C2 | C3 | C4 | H3 | 179.9° | 179.9° |
C2 | C3 | C4 | C5 | 179.6° | 179.0° |
C2 | C3 | C4 | C9 | 2.1° | 0.5° |
C3 | C2 | S10 | O11 | 155.4° | 157.3° |
C3 | C2 | S10 | O12 | 75.5° | 22.5° |
C3 | C2 | S10 | N13 | 40.3° | 90.0° |
S10 | C2 | C3 | C4 | 169.1° | 179.9° |
S10 | C2 | C3 | H3 | 11.0° | 0.1° |
C2 | S10 | O11 | O12 | 126.2° | 123.1° |
C2 | S10 | O11 | N13 | 116.9° | 113.8° |
C2 | S10 | O12 | N13 | 118.0° | 113.8° |
C2 | S10 | N13 | HN31 | 180.0° | 180.0° |
C2 | S10 | N13 | HN32 | 54.7° | 0.0° |
C3 | C4 | C5 | C9 | 177.2° | 179.4° |
C3 | C4 | C5 | C6 | 166.0° | 156.8° |
C3 | C4 | C5 | N14 | 72.6° | 36.1° |
C3 | C4 | C5 | H5 | 47.6° | 82.7° |
C3 | C4 | C9 | S8 | 174.2° | 179.5° |
H3 | C3 | C4 | C5 | 0.4° | 1.0° |
H3 | C3 | C4 | C9 | 177.9° | 179.6° |
C4 | C5 | C6 | N14 | 120.9° | 120.7° |
C4 | C5 | C6 | H5 | 118.9° | 120.5° |
C4 | C5 | N14 | H5 | 118.9° | 118.8° |
C4 | C5 | C6 | C7 | 50.5° | 62.3° |
C4 | C5 | C6 | H61 | 74.8° | 177.4° |
C4 | C5 | C6 | H62 | 175.8° | 58.1° |
C5 | C4 | C9 | S8 | 8.2° | 1.1° |
C4 | C5 | N14 | C18 | 167.1° | 151.0° |
C4 | C5 | N14 | HN4 | 67.6° | 95.2° |
C9 | C4 | C5 | C6 | 16.8° | 23.8° |
C9 | C4 | C5 | N14 | 104.6° | 144.5° |
C9 | C4 | C5 | H5 | 135.2° | 96.7° |
C4 | C9 | S8 | C7 | 24.8° | 10.9° |
C4 | C9 | S8 | O16 | 139.0° | 126.7° |
C4 | C9 | S8 | O17 | 91.7° | 104.9° |
C6 | C5 | N14 | H5 | 118.4° | 118.9° |
C5 | C6 | C7 | H61 | 125.3° | 120.4° |
C5 | C6 | C7 | H62 | 125.3° | 120.4° |
C5 | C6 | H61 | H62 | 116.5° | 119.3° |
C5 | C6 | C7 | S8 | 70.5° | 72.7° |
C5 | C6 | C7 | C15 | 173.1° | 46.7° |
C5 | C6 | C7 | H7 | 53.0° | 167.7° |
C6 | C5 | N14 | C18 | 70.2° | 86.6° |
C6 | C5 | N14 | HN4 | 55.1° | 27.2° |
N14 | C5 | C6 | C7 | 70.4° | 177.1° |
N14 | C5 | C6 | H61 | 164.3° | 56.7° |
N14 | C5 | C6 | H62 | 54.9° | 62.6° |
C5 | N14 | C18 | HN4 | 125.3° | 113.8° |
C5 | N14 | C18 | H181 | 180.0° | 178.2° |
C5 | N14 | C18 | H182 | 54.8° | 61.8° |
C5 | N14 | C18 | H183 | 54.8° | 58.2° |
H5 | C5 | C6 | C7 | 169.4° | 58.2° |
H5 | C5 | C6 | H61 | 44.1° | 62.1° |
H5 | C5 | C6 | H62 | 65.3° | 178.6° |
H5 | C5 | N14 | C18 | 48.2° | 32.2° |
H5 | C5 | N14 | HN4 | 173.5° | 146.0° |
C7 | C6 | H61 | H62 | 116.5° | 119.3° |
C6 | C7 | S8 | C15 | 120.7° | 119.4° |
C6 | C7 | S8 | H7 | 119.4° | 119.5° |
C6 | C7 | C15 | H7 | 119.6° | 121.1° |
C6 | C7 | S8 | C9 | 52.2° | 43.0° |
C6 | C7 | S8 | O16 | 169.1° | 152.2° |
C6 | C7 | S8 | O17 | 61.0° | 66.2° |
C6 | C7 | C15 | H151 | 180.0° | 180.0° |
C6 | C7 | C15 | H152 | 54.7° | 60.0° |
C6 | C7 | C15 | H153 | 54.8° | 60.0° |
H61 | C6 | C7 | S8 | 54.7° | 166.9° |
H61 | C6 | C7 | C15 | 61.6° | 73.7° |
H61 | C6 | C7 | H7 | 178.2° | 47.4° |
H62 | C6 | C7 | S8 | 164.2° | 47.6° |
H62 | C6 | C7 | C15 | 47.9° | 167.1° |
H62 | C6 | C7 | H7 | 72.3° | 71.9° |
S8 | C7 | C15 | H7 | 123.5° | 121.2° |
C7 | S8 | C9 | O16 | 114.2° | 115.9° |
C7 | S8 | C9 | O17 | 116.5° | 115.8° |
C7 | S8 | O16 | O17 | 126.2° | 136.9° |
S8 | C7 | C15 | H151 | 63.0° | 62.3° |
S8 | C7 | C15 | H152 | 62.3° | 57.7° |
S8 | C7 | C15 | H153 | 171.7° | 177.7° |
C15 | C7 | S8 | C9 | 172.9° | 76.3° |
C15 | C7 | S8 | O16 | 70.3° | 32.8° |
C15 | C7 | S8 | O17 | 59.7° | 174.4° |
C7 | C15 | H151 | H152 | 125.3° | 120.0° |
C7 | C15 | H151 | H153 | 125.2° | 120.0° |
C7 | C15 | H152 | H153 | 116.8° | 120.0° |
H7 | C7 | S8 | C9 | 67.2° | 162.5° |
H7 | C7 | S8 | O16 | 49.7° | 88.3° |
H7 | C7 | S8 | O17 | 179.6° | 53.3° |
H7 | C7 | C15 | H151 | 60.4° | 58.9° |
H7 | C7 | C15 | H152 | 174.3° | 178.9° |
H7 | C7 | C15 | H153 | 64.8° | 61.1° |
C9 | S8 | O16 | O17 | 123.4° | 115.3° |
O11 | S10 | O12 | N13 | 117.4° | 123.1° |
O11 | S10 | N13 | HN31 | 63.6° | 67.3° |
O11 | S10 | N13 | HN32 | 171.1° | 112.7° |
O12 | S10 | N13 | HN31 | 60.4° | 67.4° |
O12 | S10 | N13 | HN32 | 64.9° | 112.6° |
S10 | N13 | HN31 | HN32 | 125.3° | 180.0° |
N14 | C18 | H181 | H182 | 125.3° | 120.0° |
N14 | C18 | H181 | H183 | 125.3° | 120.0° |
N14 | C18 | H182 | H183 | 118.7° | 119.9° |
HN4 | N14 | C18 | H181 | 54.7° | 68.0° |
HN4 | N14 | C18 | H182 | 70.5° | 52.0° |
HN4 | N14 | C18 | H183 | 179.9° | 172.0° |
H151 | C15 | H152 | H153 | 116.9° | 119.9° |
H181 | C18 | H182 | H183 | 118.6° | 120.0° |