7TI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C3 | sing | 1.74Å | 1.73Å | |
| CL2 | C3 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | doub | 1.33Å | 1.43Å | |
| C2 | CL | sing | 1.74Å | 1.76Å | |
| C2 | C1 | sing | 1.48Å | 1.49Å | |
| O | S | doub | 1.42Å | 1.46Å | |
| C1 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | S | doub | 1.42Å | 1.45Å | |
| S | C | sing | 1.76Å | 1.76Å | |
| S | N2 | sing | 1.66Å | 1.58Å | |
| C | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.76Å | |
| N1 | S1 | sing | 1.66Å | 1.65Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C3 | CL2 | 114.3° | 120.0° |
| CL1 | C3 | C2 | 123.5° | 120.0° |
| CL2 | C3 | C2 | 121.9° | 120.0° |
| C3 | C2 | CL | 118.9° | 120.0° |
| C3 | C2 | C1 | 126.4° | 120.0° |
| CL | C2 | C1 | 114.5° | 120.0° |
| C2 | C1 | C4 | 118.2° | 120.1° |
| C2 | C1 | C | 124.6° | 120.1° |
| O | S | O3 | 119.6° | 123.1° |
| O | S | C | 106.9° | 106.4° |
| O | S | N2 | 108.3° | 106.4° |
| C4 | C1 | C | 117.2° | 119.8° |
| C1 | C4 | C5 | 122.0° | 119.8° |
| C1 | C4 | H8 | 119.0° | 120.1° |
| C1 | C | S | 121.9° | 120.0° |
| C1 | C | C7 | 121.4° | 120.0° |
| C4 | C5 | N | 117.9° | 120.0° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C5 | C4 | H8 | 119.0° | 120.1° |
| O3 | S | C | 105.6° | 106.4° |
| O3 | S | N2 | 110.2° | 106.4° |
| C | S | N2 | 105.1° | 107.2° |
| S | C | C7 | 116.6° | 120.0° |
| S | N2 | H1 | 109.5° | 120.0° |
| S | N2 | H2 | 109.5° | 120.0° |
| C | C7 | C6 | 120.8° | 120.2° |
| C | C7 | H3 | 119.6° | 119.9° |
| N | C5 | C6 | 123.0° | 120.0° |
| C5 | N | H6 | 109.5° | 120.0° |
| C5 | N | H7 | 109.5° | 120.0° |
| C5 | C6 | C7 | 119.4° | 120.2° |
| C5 | C6 | S1 | 121.2° | 119.9° |
| C7 | C6 | S1 | 119.3° | 119.9° |
| C6 | C7 | H3 | 119.6° | 119.9° |
| C6 | S1 | N1 | 103.9° | 107.2° |
| C6 | S1 | O2 | 108.4° | 106.4° |
| C6 | S1 | O1 | 109.2° | 106.4° |
| N1 | S1 | O2 | 106.0° | 106.4° |
| N1 | S1 | O1 | 109.0° | 106.4° |
| S1 | N1 | H4 | 109.5° | 120.0° |
| S1 | N1 | H5 | 109.5° | 120.0° |
| O2 | S1 | O1 | 119.2° | 123.1° |
| H1 | N2 | H2 | 109.4° | 120.0° |
| H4 | N1 | H5 | 109.5° | 120.0° |
| H6 | N | H7 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C3 | CL2 | C2 | 174.0° | 179.9° |
| CL1 | C3 | C2 | CL | 10.6° | 3.6° |
| CL1 | C3 | C2 | C1 | 174.6° | 176.4° |
| CL2 | C3 | C2 | CL | 162.9° | 176.4° |
| CL2 | C3 | C2 | C1 | 11.9° | 3.6° |
| C3 | C2 | CL | C1 | 175.5° | 180.0° |
| C3 | C2 | C1 | C4 | 74.1° | 70.9° |
| C3 | C2 | C1 | C | 106.8° | 109.6° |
| CL | C2 | C1 | C4 | 110.9° | 109.1° |
| CL | C2 | C1 | C | 68.2° | 70.4° |
| C2 | C1 | C4 | C | 179.2° | 179.6° |
| C2 | C1 | C4 | C5 | 178.4° | 180.0° |
| C2 | C1 | C | S | 6.8° | 0.2° |
| C2 | C1 | C | C7 | 176.6° | 180.0° |
| C2 | C1 | C4 | H8 | 1.5° | 0.2° |
| O | S | C | C1 | 67.5° | 45.8° |
| O | S | O3 | C | 120.4° | 122.9° |
| O | S | O3 | N2 | 126.5° | 122.9° |
| O | S | C | N2 | 115.0° | 113.5° |
| O | S | C | C7 | 109.3° | 134.0° |
| O | S | N2 | H1 | 180.0° | 112.3° |
| O | S | N2 | H2 | 60.0° | 67.8° |
| C1 | C4 | C5 | H8 | 180.0° | 179.8° |
| C4 | C1 | C | S | 174.2° | 179.7° |
| C4 | C1 | C | C7 | 2.5° | 0.5° |
| C1 | C4 | C5 | N | 176.8° | 179.7° |
| C1 | C4 | C5 | C6 | 2.4° | 0.2° |
| C | C1 | C4 | C5 | 0.7° | 0.4° |
| C1 | C | S | O3 | 60.9° | 178.7° |
| C1 | C | S | C7 | 176.8° | 179.8° |
| C1 | C | S | N2 | 177.5° | 67.7° |
| C1 | C | C7 | C6 | 1.1° | 0.3° |
| C1 | C | C7 | H3 | 178.9° | 179.8° |
| C | C1 | C4 | H8 | 179.3° | 179.8° |
| C4 | C5 | N | C6 | 179.2° | 179.9° |
| C4 | C5 | C6 | C7 | 3.8° | 0.1° |
| C4 | C5 | C6 | S1 | 172.2° | 180.0° |
| C4 | C5 | N | H6 | 180.0° | 180.0° |
| C4 | C5 | N | H7 | 60.0° | 0.1° |
| O3 | S | C | N2 | 116.6° | 113.6° |
| O3 | S | C | C7 | 122.3° | 1.1° |
| O3 | S | N2 | H1 | 47.4° | 114.8° |
| O3 | S | N2 | H2 | 72.6° | 65.1° |
| S | C | C7 | C6 | 175.7° | 179.9° |
| C | S | N2 | H1 | 66.0° | 1.2° |
| C | S | N2 | H2 | 174.0° | 178.7° |
| S | C | C7 | H3 | 4.2° | 0.0° |
| N2 | S | C | C7 | 5.7° | 112.5° |
| S | N2 | H1 | H2 | 120.0° | 179.9° |
| C | C7 | C6 | C5 | 2.2° | 0.1° |
| C | C7 | C6 | H3 | 180.0° | 179.9° |
| C | C7 | C6 | S1 | 174.0° | 180.0° |
| N | C5 | C6 | C7 | 175.4° | 179.9° |
| N | C5 | C6 | S1 | 8.6° | 0.0° |
| C5 | N | H6 | H7 | 120.0° | 179.8° |
| N | C5 | C4 | H8 | 3.2° | 0.1° |
| C5 | C6 | C7 | S1 | 176.1° | 179.9° |
| C5 | C6 | S1 | N1 | 52.5° | 65.0° |
| C5 | C6 | S1 | O2 | 59.9° | 178.5° |
| C5 | C6 | S1 | O1 | 168.7° | 48.6° |
| C5 | C6 | C7 | H3 | 177.8° | 180.0° |
| C6 | C5 | N | H6 | 0.7° | 0.1° |
| C6 | C5 | N | H7 | 119.2° | 179.9° |
| C6 | C5 | C4 | H8 | 177.6° | 180.0° |
| C7 | C6 | S1 | N1 | 131.4° | 114.9° |
| C7 | C6 | S1 | O2 | 116.1° | 1.4° |
| C7 | C6 | S1 | O1 | 15.2° | 131.5° |
| C6 | S1 | N1 | O2 | 114.2° | 113.6° |
| C6 | S1 | N1 | O1 | 116.3° | 113.6° |
| C6 | S1 | O2 | O1 | 125.7° | 123.0° |
| S1 | C6 | C7 | H3 | 6.0° | 0.1° |
| C6 | S1 | N1 | H4 | 180.0° | 150.0° |
| C6 | S1 | N1 | H5 | 60.0° | 29.9° |
| N1 | S1 | O2 | O1 | 123.3° | 122.9° |
| S1 | N1 | H4 | H5 | 120.0° | 179.9° |
| O2 | S1 | N1 | H4 | 65.8° | 96.5° |
| O2 | S1 | N1 | H5 | 174.2° | 83.6° |
| O1 | S1 | N1 | H4 | 63.7° | 36.4° |
| O1 | S1 | N1 | H5 | 56.3° | 143.5° |
