TCM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.56Å | |
C1 | C6 | sing | 1.58Å | 1.59Å | |
C1 | C7 | sing | 1.57Å | 1.59Å | |
C1 | C10 | sing | 1.53Å | 1.50Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C2 | S2 | doub | 1.60Å | 1.23Å | |
C3 | C4 | sing | 1.56Å | 1.57Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.56Å | 1.58Å | |
C4 | C7 | sing | 1.57Å | 1.57Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.55Å | 1.58Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.53Å | 1.54Å | |
C7 | C9 | sing | 1.53Å | 1.54Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C8 | H83 | sing | 1.09Å | 1.11Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
C9 | H93 | sing | 1.09Å | 1.12Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.12Å | |
C10 | H103 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 106.8° | 104.6° |
C2 | C1 | C7 | 100.9° | 101.6° |
C2 | C1 | C10 | 117.3° | 116.5° |
C1 | C2 | C3 | 106.1° | 104.9° |
C1 | C2 | S2 | 128.2° | 127.3° |
C6 | C1 | C7 | 102.0° | 99.9° |
C6 | C1 | C10 | 110.1° | 115.8° |
C1 | C6 | C5 | 103.5° | 104.5° |
C1 | C6 | H61 | 114.5° | 110.9° |
C1 | C6 | H62 | 114.4° | 110.2° |
C7 | C1 | C10 | 118.1° | 116.1° |
C1 | C7 | C4 | 91.7° | 95.8° |
C1 | C7 | C8 | 117.3° | 112.0° |
C1 | C7 | C9 | 117.1° | 112.1° |
C1 | C10 | H101 | 117.3° | 109.4° |
C1 | C10 | H102 | 109.4° | 109.5° |
C1 | C10 | H103 | 109.4° | 109.5° |
C3 | C2 | S2 | 125.7° | 127.7° |
C2 | C3 | C4 | 100.6° | 104.9° |
C2 | C3 | H31 | 115.6° | 110.3° |
C2 | C3 | H32 | 115.6° | 110.3° |
C4 | C3 | H31 | 115.6° | 109.2° |
C4 | C3 | H32 | 115.6° | 111.6° |
C3 | C4 | C5 | 108.2° | 105.1° |
C3 | C4 | C7 | 104.3° | 100.3° |
C3 | C4 | H4 | 111.8° | 116.1° |
H31 | C3 | H32 | 94.9° | 110.4° |
C5 | C4 | C7 | 103.5° | 100.6° |
C5 | C4 | H4 | 112.4° | 116.1° |
C4 | C5 | C6 | 101.7° | 104.4° |
C4 | C5 | H51 | 115.2° | 110.5° |
C4 | C5 | H52 | 115.2° | 110.4° |
C7 | C4 | H4 | 115.9° | 116.4° |
C4 | C7 | C8 | 116.0° | 112.1° |
C4 | C7 | C9 | 118.1° | 112.1° |
C6 | C5 | H51 | 115.1° | 110.4° |
C6 | C5 | H52 | 115.1° | 110.4° |
C5 | C6 | H61 | 114.5° | 110.4° |
C5 | C6 | H62 | 114.5° | 110.4° |
H51 | C5 | H52 | 95.3° | 110.5° |
H61 | C6 | H62 | 95.9° | 110.4° |
C8 | C7 | C9 | 98.3° | 111.8° |
C7 | C8 | H81 | 117.3° | 109.4° |
C7 | C8 | H82 | 109.4° | 109.4° |
C7 | C8 | H83 | 109.4° | 109.5° |
C7 | C9 | H91 | 117.1° | 109.5° |
C7 | C9 | H92 | 109.5° | 109.5° |
C7 | C9 | H93 | 109.4° | 109.4° |
H81 | C8 | H82 | 109.4° | 109.5° |
H81 | C8 | H83 | 109.5° | 109.5° |
H82 | C8 | H83 | 100.8° | 109.5° |
H91 | C9 | H92 | 109.5° | 109.4° |
H91 | C9 | H93 | 109.4° | 109.5° |
H92 | C9 | H93 | 100.6° | 109.5° |
H101 | C10 | H102 | 109.3° | 109.5° |
H101 | C10 | H103 | 109.4° | 109.4° |
H102 | C10 | H103 | 100.7° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 105.5° | 104.9° |
C2 | C1 | C6 | C10 | 128.3° | 129.6° |
C2 | C1 | C7 | C10 | 129.2° | 127.4° |
C1 | C2 | C3 | S2 | 177.8° | 179.4° |
C1 | C2 | C3 | C4 | 0.7° | 1.1° |
C1 | C2 | C3 | H31 | 125.9° | 118.6° |
C1 | C2 | C3 | H32 | 124.6° | 119.2° |
C2 | C1 | C7 | C4 | 54.4° | 52.8° |
C2 | C1 | C6 | C5 | 69.8° | 70.5° |
C2 | C1 | C6 | H61 | 55.5° | 170.6° |
C2 | C1 | C6 | H62 | 164.9° | 48.1° |
C2 | C1 | C7 | C8 | 66.2° | 63.8° |
C2 | C1 | C7 | C9 | 177.3° | 169.5° |
C2 | C1 | C10 | H101 | 180.0° | 62.6° |
C2 | C1 | C10 | H102 | 54.8° | 57.4° |
C2 | C1 | C10 | H103 | 54.7° | 177.5° |
C6 | C1 | C7 | C10 | 120.8° | 125.3° |
C6 | C1 | C2 | C3 | 70.2° | 70.8° |
C6 | C1 | C2 | S2 | 112.1° | 109.8° |
C1 | C6 | C5 | C4 | 0.4° | 0.1° |
C6 | C1 | C7 | C4 | 55.6° | 54.4° |
C1 | C6 | C5 | H61 | 125.3° | 119.3° |
C1 | C6 | C5 | H62 | 125.3° | 118.4° |
C1 | C6 | C5 | H51 | 124.9° | 118.9° |
C1 | C6 | C5 | H52 | 125.7° | 118.7° |
C1 | C6 | H61 | H62 | 120.3° | 122.4° |
C6 | C1 | C7 | C8 | 176.2° | 171.1° |
C6 | C1 | C7 | C9 | 67.3° | 62.3° |
C6 | C1 | C10 | H101 | 57.7° | 61.1° |
C6 | C1 | C10 | H102 | 67.6° | 179.0° |
C6 | C1 | C10 | H103 | 177.1° | 58.9° |
C7 | C1 | C2 | C3 | 36.1° | 32.7° |
C7 | C1 | C2 | S2 | 141.7° | 146.6° |
C1 | C7 | C4 | C3 | 56.2° | 52.8° |
C1 | C7 | C4 | C5 | 56.9° | 54.9° |
C1 | C7 | C4 | C8 | 121.6° | 116.6° |
C1 | C7 | C4 | C9 | 122.2° | 116.7° |
C1 | C7 | C4 | H4 | 179.5° | 178.8° |
C7 | C1 | C6 | C5 | 35.7° | 34.4° |
C7 | C1 | C6 | H61 | 161.0° | 84.5° |
C7 | C1 | C6 | H62 | 89.6° | 153.0° |
C1 | C7 | C8 | C9 | 126.4° | 126.8° |
C1 | C7 | C8 | H81 | 180.0° | 173.9° |
C1 | C7 | C8 | H82 | 54.8° | 66.1° |
C1 | C7 | C8 | H83 | 54.7° | 53.9° |
C1 | C7 | C9 | H91 | 180.0° | 173.9° |
C1 | C7 | C9 | H92 | 54.7° | 53.9° |
C1 | C7 | C9 | H93 | 54.7° | 66.1° |
C7 | C1 | C10 | H101 | 58.9° | 177.8° |
C7 | C1 | C10 | H102 | 175.9° | 62.3° |
C7 | C1 | C10 | H103 | 66.4° | 57.8° |
C10 | C1 | C2 | C3 | 165.8° | 159.9° |
C10 | C1 | C2 | S2 | 11.9° | 19.4° |
C10 | C1 | C7 | C4 | 176.4° | 179.7° |
C10 | C1 | C6 | C5 | 161.9° | 159.9° |
C10 | C1 | C6 | H61 | 72.8° | 41.0° |
C10 | C1 | C6 | H62 | 36.6° | 81.5° |
C10 | C1 | C7 | C8 | 63.0° | 63.6° |
C10 | C1 | C7 | C9 | 53.4° | 63.0° |
C1 | C10 | H101 | H102 | 125.3° | 120.0° |
C1 | C10 | H101 | H103 | 125.3° | 120.0° |
C1 | C10 | H102 | H103 | 115.2° | 120.1° |
C2 | C3 | C4 | H31 | 125.2° | 118.3° |
C2 | C3 | C4 | H32 | 125.2° | 119.4° |
C2 | C3 | H31 | H32 | 121.5° | 122.2° |
C2 | C3 | C4 | C5 | 73.7° | 69.7° |
C2 | C3 | C4 | C7 | 36.0° | 34.3° |
C2 | C3 | C4 | H4 | 162.0° | 160.6° |
S2 | C2 | C3 | C4 | 177.2° | 179.6° |
S2 | C2 | C3 | H31 | 51.9° | 62.1° |
S2 | C2 | C3 | H32 | 57.6° | 60.2° |
C4 | C3 | H31 | H32 | 121.5° | 123.0° |
C3 | C4 | C5 | C7 | 110.2° | 103.8° |
C3 | C4 | C5 | H4 | 124.0° | 129.7° |
C3 | C4 | C7 | H4 | 123.4° | 126.1° |
C3 | C4 | C5 | C6 | 73.0° | 69.4° |
C3 | C4 | C5 | H51 | 161.7° | 171.8° |
C3 | C4 | C5 | H52 | 52.2° | 49.3° |
C3 | C4 | C7 | C8 | 65.5° | 63.9° |
C3 | C4 | C7 | C9 | 178.3° | 169.5° |
H31 | C3 | C4 | C5 | 161.1° | 48.6° |
H31 | C3 | C4 | C7 | 89.2° | 152.6° |
H31 | C3 | C4 | H4 | 36.8° | 81.1° |
H32 | C3 | C4 | C5 | 51.6° | 170.9° |
H32 | C3 | C4 | C7 | 161.3° | 85.1° |
H32 | C3 | C4 | H4 | 72.8° | 41.2° |
C5 | C4 | C7 | H4 | 123.6° | 126.3° |
C4 | C5 | C6 | H51 | 125.3° | 118.8° |
C4 | C5 | C6 | H52 | 125.3° | 118.7° |
C4 | C5 | H51 | H52 | 121.1° | 122.5° |
C4 | C5 | C6 | H61 | 124.9° | 119.2° |
C4 | C5 | C6 | H62 | 125.7° | 118.5° |
C5 | C4 | C7 | C8 | 178.6° | 171.5° |
C5 | C4 | C7 | C9 | 65.2° | 61.9° |
C7 | C4 | C5 | C6 | 37.2° | 34.4° |
C7 | C4 | C5 | H51 | 88.1° | 84.4° |
C7 | C4 | C5 | H52 | 162.4° | 153.1° |
C4 | C7 | C8 | C9 | 126.9° | 126.8° |
C4 | C7 | C8 | H81 | 73.3° | 67.6° |
C4 | C7 | C8 | H82 | 161.5° | 172.5° |
C4 | C7 | C8 | H83 | 52.1° | 52.5° |
C4 | C7 | C9 | H91 | 71.9° | 67.5° |
C4 | C7 | C9 | H92 | 53.4° | 52.5° |
C4 | C7 | C9 | H93 | 162.8° | 172.5° |
H4 | C4 | C5 | C6 | 163.0° | 160.9° |
H4 | C4 | C5 | H51 | 37.7° | 42.1° |
H4 | C4 | C5 | H52 | 71.8° | 80.4° |
H4 | C4 | C7 | C8 | 57.9° | 62.2° |
H4 | C4 | C7 | C9 | 58.3° | 64.4° |
C6 | C5 | H51 | H52 | 121.0° | 122.4° |
C5 | C6 | H61 | H62 | 120.3° | 122.3° |
H51 | C5 | C6 | H61 | 109.8° | 0.4° |
H51 | C5 | C6 | H62 | 0.4° | 122.7° |
H52 | C5 | C6 | H61 | 0.4° | 122.1° |
H52 | C5 | C6 | H62 | 109.0° | 0.2° |
C7 | C8 | H81 | H82 | 125.2° | 119.9° |
C7 | C8 | H81 | H83 | 125.3° | 120.0° |
C7 | C8 | H82 | H83 | 115.1° | 120.0° |
C8 | C7 | C9 | H91 | 53.5° | 59.3° |
C8 | C7 | C9 | H92 | 178.8° | 179.3° |
C8 | C7 | C9 | H93 | 71.8° | 60.7° |
C9 | C7 | C8 | H81 | 53.6° | 59.2° |
C9 | C7 | C8 | H82 | 71.6° | 60.7° |
C9 | C7 | C8 | H83 | 178.9° | 179.3° |
C7 | C9 | H91 | H92 | 125.3° | 120.0° |
C7 | C9 | H91 | H93 | 125.3° | 120.0° |
C7 | C9 | H92 | H93 | 115.2° | 120.0° |
H81 | C8 | H82 | H83 | 115.2° | 120.1° |
H91 | C9 | H92 | H93 | 115.2° | 120.0° |
H101 | C10 | H102 | H103 | 115.1° | 120.0° |