TMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.09Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.09Å | |
| C2 | H22 | sing | 1.09Å | 1.09Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.09Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | S4 | sing | 1.81Å | 1.81Å | |
| C4 | H4 | sing | 1.09Å | 1.09Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.40Å | |
| C5 | H5 | sing | 1.09Å | 1.09Å | |
| C6 | H61 | sing | 1.09Å | 1.09Å | |
| C6 | H62 | sing | 1.09Å | 1.09Å | |
| C6 | H63 | sing | 1.09Å | 1.09Å | |
| C7 | S4 | sing | 1.81Å | 1.80Å | |
| C7 | H71 | sing | 1.09Å | 1.09Å | |
| C7 | H72 | sing | 1.09Å | 1.09Å | |
| C7 | H73 | sing | 1.09Å | 1.09Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 104.1° | 109.4° |
| C2 | C1 | O5 | 112.8° | 109.8° |
| C2 | C1 | H1 | 112.7° | 109.4° |
| C1 | C2 | C3 | 109.1° | 109.1° |
| C1 | C2 | H2 | 111.3° | 109.5° |
| C1 | C2 | H22 | 111.9° | 109.5° |
| O1 | C1 | O5 | 105.3° | 109.4° |
| O1 | C1 | H1 | 113.7° | 109.4° |
| C1 | O1 | HO1 | 104.0° | 106.9° |
| O5 | C1 | H1 | 108.1° | 109.4° |
| C1 | O5 | C5 | 112.1° | 107.7° |
| C3 | C2 | H2 | 108.3° | 109.5° |
| C3 | C2 | H22 | 111.0° | 109.5° |
| C2 | C3 | C4 | 108.6° | 108.7° |
| C2 | C3 | O3 | 104.2° | 109.7° |
| C2 | C3 | H3 | 107.1° | 109.6° |
| H2 | C2 | H22 | 105.1° | 109.6° |
| C4 | C3 | O3 | 114.4° | 109.6° |
| C4 | C3 | H3 | 109.6° | 109.7° |
| C3 | C4 | C5 | 109.9° | 109.1° |
| C3 | C4 | S4 | 107.6° | 109.6° |
| C3 | C4 | H4 | 102.6° | 109.6° |
| O3 | C3 | H3 | 112.5° | 109.6° |
| C3 | O3 | HO3 | 110.1° | 106.8° |
| C5 | C4 | S4 | 111.9° | 109.6° |
| C5 | C4 | H4 | 107.3° | 109.5° |
| C4 | C5 | C6 | 113.1° | 109.5° |
| C4 | C5 | O5 | 105.4° | 109.8° |
| C4 | C5 | H5 | 112.0° | 109.4° |
| S4 | C4 | H4 | 117.0° | 109.5° |
| C4 | S4 | C7 | 103.3° | 100.0° |
| C6 | C5 | O5 | 108.4° | 109.3° |
| C6 | C5 | H5 | 111.2° | 109.4° |
| C5 | C6 | H61 | 111.6° | 109.5° |
| C5 | C6 | H62 | 112.4° | 109.5° |
| C5 | C6 | H63 | 112.3° | 109.4° |
| O5 | C5 | H5 | 106.2° | 109.4° |
| H61 | C6 | H62 | 106.3° | 109.4° |
| H61 | C6 | H63 | 107.0° | 109.5° |
| H62 | C6 | H63 | 106.9° | 109.4° |
| S4 | C7 | H71 | 108.9° | 109.5° |
| S4 | C7 | H72 | 110.8° | 109.4° |
| S4 | C7 | H73 | 113.0° | 109.4° |
| H71 | C7 | H72 | 107.3° | 109.5° |
| H71 | C7 | H73 | 106.5° | 109.5° |
| H72 | C7 | H73 | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O5 | 118.9° | 120.3° |
| C2 | C1 | O1 | H1 | 122.9° | 119.8° |
| C2 | C1 | O5 | H1 | 125.3° | 120.1° |
| C1 | C2 | C3 | H2 | 121.3° | 119.9° |
| C1 | C2 | C3 | H22 | 123.8° | 119.9° |
| C1 | C2 | H2 | H22 | 121.3° | 120.2° |
| C1 | C2 | C3 | C4 | 50.7° | 53.6° |
| C1 | C2 | C3 | O3 | 71.7° | 66.2° |
| C1 | C2 | C3 | H3 | 168.9° | 173.4° |
| C2 | C1 | O5 | C5 | 62.5° | 67.5° |
| C2 | C1 | O1 | HO1 | 180.0° | 179.7° |
| O1 | C1 | O5 | H1 | 121.9° | 119.8° |
| O1 | C1 | C2 | C3 | 166.4° | 178.7° |
| O1 | C1 | C2 | H2 | 46.9° | 58.8° |
| O1 | C1 | C2 | H22 | 70.4° | 61.5° |
| O1 | C1 | O5 | C5 | 175.4° | 172.4° |
| O5 | C1 | C2 | C3 | 52.7° | 61.2° |
| O5 | C1 | C2 | H2 | 66.8° | 178.9° |
| O5 | C1 | C2 | H22 | 176.0° | 58.7° |
| C1 | O5 | C5 | C4 | 66.1° | 67.5° |
| C1 | O5 | C5 | C6 | 172.6° | 172.3° |
| C1 | O5 | C5 | H5 | 52.9° | 52.5° |
| O5 | C1 | O1 | HO1 | 61.2° | 60.0° |
| H1 | C1 | C2 | C3 | 70.0° | 58.9° |
| H1 | C1 | C2 | H2 | 170.5° | 61.0° |
| H1 | C1 | C2 | H22 | 53.2° | 178.7° |
| H1 | C1 | O5 | C5 | 62.7° | 52.5° |
| H1 | C1 | O1 | HO1 | 57.0° | 59.9° |
| C3 | C2 | H2 | H22 | 118.7° | 120.2° |
| C2 | C3 | C4 | O3 | 115.9° | 119.8° |
| C2 | C3 | C4 | H3 | 116.7° | 119.7° |
| C2 | C3 | O3 | H3 | 115.7° | 120.3° |
| C2 | C3 | C4 | C5 | 58.6° | 53.6° |
| C2 | C3 | C4 | S4 | 179.3° | 173.6° |
| C2 | C3 | C4 | H4 | 55.3° | 66.2° |
| C2 | C3 | O3 | HO3 | 169.3° | 60.0° |
| H2 | C2 | C3 | C4 | 70.7° | 173.5° |
| H2 | C2 | C3 | O3 | 167.0° | 53.7° |
| H2 | C2 | C3 | H3 | 47.6° | 66.7° |
| H22 | C2 | C3 | C4 | 174.4° | 66.3° |
| H22 | C2 | C3 | O3 | 52.1° | 173.9° |
| H22 | C2 | C3 | H3 | 67.3° | 53.6° |
| C4 | C3 | O3 | H3 | 125.9° | 120.4° |
| C3 | C4 | C5 | S4 | 119.5° | 119.9° |
| C3 | C4 | C5 | H4 | 110.9° | 119.9° |
| C3 | C4 | S4 | H4 | 114.8° | 120.2° |
| C3 | C4 | C5 | C6 | 177.1° | 178.8° |
| C3 | C4 | C5 | O5 | 64.6° | 61.2° |
| C3 | C4 | C5 | H5 | 50.5° | 58.9° |
| C3 | C4 | S4 | C7 | 130.8° | 60.2° |
| C4 | C3 | O3 | HO3 | 72.3° | 179.2° |
| O3 | C3 | C4 | C5 | 57.2° | 66.2° |
| O3 | C3 | C4 | S4 | 64.8° | 53.7° |
| O3 | C3 | C4 | H4 | 171.2° | 173.9° |
| H3 | C3 | C4 | C5 | 175.3° | 173.3° |
| H3 | C3 | C4 | S4 | 62.7° | 66.7° |
| H3 | C3 | C4 | H4 | 61.4° | 53.5° |
| H3 | C3 | O3 | HO3 | 53.6° | 60.3° |
| C5 | C4 | S4 | H4 | 124.4° | 120.1° |
| C4 | C5 | C6 | O5 | 116.5° | 120.4° |
| C4 | C5 | C6 | H5 | 127.0° | 119.8° |
| C4 | C5 | O5 | H5 | 119.0° | 120.1° |
| C4 | C5 | C6 | H61 | 179.0° | 179.9° |
| C4 | C5 | C6 | H62 | 61.7° | 59.9° |
| C4 | C5 | C6 | H63 | 58.9° | 60.0° |
| C5 | C4 | S4 | C7 | 108.4° | 179.8° |
| S4 | C4 | C5 | C6 | 57.7° | 58.8° |
| S4 | C4 | C5 | O5 | 175.9° | 178.9° |
| S4 | C4 | C5 | H5 | 69.0° | 61.0° |
| C4 | S4 | C7 | H71 | 151.4° | 180.0° |
| C4 | S4 | C7 | H72 | 90.8° | 60.0° |
| C4 | S4 | C7 | H73 | 33.3° | 60.0° |
| H4 | C4 | C5 | C6 | 72.0° | 61.4° |
| H4 | C4 | C5 | O5 | 46.3° | 58.7° |
| H4 | C4 | C5 | H5 | 161.4° | 178.8° |
| H4 | C4 | S4 | C7 | 16.0° | 60.0° |
| C6 | C5 | O5 | H5 | 119.6° | 119.8° |
| C5 | C6 | H61 | H62 | 122.8° | 120.0° |
| C5 | C6 | H61 | H63 | 123.1° | 120.0° |
| C5 | C6 | H62 | H63 | 123.6° | 119.9° |
| O5 | C5 | C6 | H61 | 64.5° | 59.7° |
| O5 | C5 | C6 | H62 | 54.8° | 179.7° |
| O5 | C5 | C6 | H63 | 175.5° | 60.4° |
| H5 | C5 | C6 | H61 | 52.0° | 60.1° |
| H5 | C5 | C6 | H62 | 171.3° | 59.9° |
| H5 | C5 | C6 | H63 | 68.1° | 179.8° |
| H61 | C6 | H62 | H63 | 114.0° | 120.0° |
| S4 | C7 | H71 | H72 | 120.0° | 120.0° |
| S4 | C7 | H71 | H73 | 122.1° | 120.0° |
| S4 | C7 | H72 | H73 | 125.7° | 120.0° |
| H71 | C7 | H72 | H73 | 115.5° | 120.0° |
