TMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C5 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11A | sing | 1.10Å | 1.10Å | |
| C1 | H12A | sing | 1.10Å | 1.10Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.44Å | 1.47Å | |
| C14 | CL1 | sing | 1.72Å | 1.73Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C15 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| C2 | H21 | sing | 1.10Å | 1.10Å | |
| C2 | H22 | sing | 1.10Å | 1.10Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | H31 | sing | 1.10Å | 1.10Å | |
| C3 | H32 | sing | 1.10Å | 1.10Å | |
| N2 | S1 | sing | 1.72Å | 1.63Å | |
| N2 | HN2 | sing | 1.03Å | 1.00Å | |
| S1 | O1 | doub | 1.46Å | 1.50Å | |
| S1 | O2 | doub | 1.46Å | 1.43Å | |
| S1 | C8 | sing | 1.75Å | 1.75Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| N1 | HN1 | sing | 1.02Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | C2 | 112.0° | 112.6° |
| C5 | C1 | H11A | 108.6° | 108.1° |
| C5 | C1 | H12A | 108.1° | 109.9° |
| C1 | C5 | C6 | 119.0° | 120.1° |
| C1 | C5 | C4 | 121.4° | 120.2° |
| C2 | C1 | H11A | 108.6° | 109.6° |
| C2 | C1 | H12A | 108.0° | 108.8° |
| C1 | C2 | N1 | 109.2° | 110.2° |
| C1 | C2 | H21 | 109.5° | 109.1° |
| C1 | C2 | H22 | 109.6° | 110.8° |
| H11A | C1 | H12A | 111.5° | 107.8° |
| C11 | C10 | C12 | 120.0° | 120.8° |
| C11 | C10 | N2 | 119.3° | 119.6° |
| C10 | C11 | C15 | 119.9° | 119.6° |
| C10 | C11 | H11 | 120.0° | 120.9° |
| C12 | C10 | N2 | 120.6° | 119.6° |
| C10 | C12 | C13 | 120.1° | 119.6° |
| C10 | C12 | H12 | 119.9° | 121.0° |
| C10 | N2 | S1 | 121.9° | 118.1° |
| C10 | N2 | HN2 | 105.5° | 114.7° |
| CL1 | C14 | C15 | 119.5° | 120.0° |
| CL1 | C14 | C13 | 120.5° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C14 | C15 | C11 | 120.1° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.7° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.8° |
| C12 | C13 | H13 | 120.0° | 119.2° |
| C13 | C12 | H12 | 120.0° | 119.4° |
| C11 | C15 | H15 | 120.0° | 119.2° |
| C15 | C11 | H11 | 120.1° | 119.5° |
| C7 | C6 | C5 | 120.3° | 120.3° |
| C7 | C6 | H6 | 119.8° | 119.4° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.1° |
| C5 | C6 | H6 | 119.8° | 120.3° |
| C6 | C5 | C4 | 119.7° | 119.7° |
| C9 | C4 | C5 | 120.1° | 119.5° |
| C9 | C4 | C3 | 119.4° | 119.9° |
| C4 | C9 | C8 | 120.2° | 120.4° |
| C4 | C9 | H9 | 119.9° | 120.5° |
| C5 | C4 | C3 | 120.6° | 120.5° |
| C4 | C3 | N1 | 110.0° | 113.6° |
| C4 | C3 | H31 | 109.3° | 108.7° |
| C4 | C3 | H32 | 109.2° | 109.3° |
| N1 | C2 | H21 | 109.6° | 109.5° |
| N1 | C2 | H22 | 109.6° | 110.3° |
| C2 | N1 | C3 | 110.7° | 110.5° |
| C2 | N1 | HN1 | 109.1° | 109.5° |
| H21 | C2 | H22 | 109.3° | 106.9° |
| N1 | C3 | H31 | 109.3° | 109.7° |
| N1 | C3 | H32 | 109.2° | 107.7° |
| C3 | N1 | HN1 | 109.0° | 109.0° |
| H31 | C3 | H32 | 109.9° | 107.7° |
| S1 | N2 | HN2 | 105.5° | 116.0° |
| N2 | S1 | O1 | 108.6° | 109.5° |
| N2 | S1 | O2 | 109.9° | 108.1° |
| N2 | S1 | C8 | 109.9° | 102.8° |
| O1 | S1 | O2 | 109.3° | 118.8° |
| O1 | S1 | C8 | 109.6° | 108.7° |
| O2 | S1 | C8 | 109.5° | 107.8° |
| S1 | C8 | C7 | 120.3° | 120.0° |
| S1 | C8 | C9 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.1° |
| C8 | C7 | H7 | 120.0° | 119.8° |
| C8 | C9 | H9 | 119.9° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | C2 | H11A | 120.0° | 120.3° |
| C5 | C1 | C2 | H12A | 118.9° | 122.1° |
| C5 | C1 | H11A | H12A | 119.0° | 118.7° |
| C1 | C5 | C6 | C7 | 180.0° | 178.5° |
| C1 | C5 | C6 | C4 | 179.9° | 177.3° |
| C1 | C5 | C6 | H6 | 0.0° | 1.5° |
| C1 | C5 | C4 | C9 | 179.8° | 179.0° |
| C1 | C5 | C4 | C3 | 1.1° | 3.9° |
| C5 | C1 | C2 | N1 | 44.1° | 48.2° |
| C5 | C1 | C2 | H21 | 164.1° | 168.4° |
| C5 | C1 | C2 | H22 | 76.0° | 74.1° |
| C2 | C1 | H11A | H12A | 119.0° | 118.3° |
| C2 | C1 | C5 | C6 | 168.2° | 164.7° |
| C2 | C1 | C5 | C4 | 11.8° | 18.0° |
| C1 | C2 | N1 | H21 | 120.0° | 120.0° |
| C1 | C2 | N1 | H22 | 120.1° | 122.6° |
| C1 | C2 | H21 | H22 | 120.1° | 119.8° |
| C1 | C2 | N1 | C3 | 69.7° | 65.6° |
| C1 | C2 | N1 | HN1 | 170.3° | 174.3° |
| H11A | C1 | C5 | C6 | 71.9° | 74.1° |
| H11A | C1 | C5 | C4 | 108.2° | 103.2° |
| H11A | C1 | C2 | N1 | 75.9° | 72.1° |
| H11A | C1 | C2 | H21 | 44.1° | 48.1° |
| H11A | C1 | C2 | H22 | 164.1° | 165.6° |
| H12A | C1 | C5 | C6 | 49.3° | 43.3° |
| H12A | C1 | C5 | C4 | 130.7° | 139.4° |
| H12A | C1 | C2 | N1 | 163.0° | 170.3° |
| H12A | C1 | C2 | H21 | 77.0° | 69.5° |
| H12A | C1 | C2 | H22 | 42.9° | 47.9° |
| C11 | C10 | C12 | N2 | 177.4° | 180.0° |
| C10 | C11 | C15 | C14 | 0.3° | 0.0° |
| C11 | C10 | C12 | C13 | 0.5° | 0.1° |
| C10 | C11 | C15 | H11 | 180.0° | 180.0° |
| C10 | C11 | C15 | H15 | 179.7° | 180.0° |
| C11 | C10 | C12 | H12 | 179.6° | 180.0° |
| C11 | C10 | N2 | S1 | 141.1° | 120.0° |
| C11 | C10 | N2 | HN2 | 21.1° | 22.5° |
| C10 | C12 | C13 | C14 | 0.0° | 0.0° |
| C10 | C12 | C13 | H12 | 180.0° | 179.9° |
| C10 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C10 | C11 | C15 | 0.6° | 0.0° |
| C12 | C10 | C11 | H11 | 179.4° | 180.0° |
| C12 | C10 | N2 | S1 | 41.6° | 60.0° |
| C12 | C10 | N2 | HN2 | 161.5° | 157.5° |
| N2 | C10 | C12 | C13 | 176.9° | 180.0° |
| N2 | C10 | C11 | C15 | 176.8° | 180.0° |
| N2 | C10 | C12 | H12 | 3.1° | 0.0° |
| N2 | C10 | C11 | H11 | 3.2° | 0.0° |
| C10 | N2 | S1 | HN2 | 120.0° | 142.0° |
| C10 | N2 | S1 | O1 | 129.8° | 63.4° |
| C10 | N2 | S1 | O2 | 10.3° | 165.8° |
| C10 | N2 | S1 | C8 | 110.3° | 52.0° |
| CL1 | C14 | C15 | C13 | 179.1° | 180.0° |
| CL1 | C14 | C13 | C12 | 178.7° | 180.0° |
| CL1 | C14 | C13 | H13 | 1.3° | 0.0° |
| CL1 | C14 | C15 | C11 | 178.8° | 180.0° |
| CL1 | C14 | C15 | H15 | 1.2° | 0.0° |
| C15 | C14 | C13 | C12 | 0.4° | NaN° |
| C15 | C14 | C13 | H13 | 179.6° | 180.0° |
| C14 | C15 | C11 | H15 | 180.0° | 180.0° |
| C14 | C15 | C11 | H11 | 179.7° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
| H15 | C15 | C11 | H11 | 0.3° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 1.2° |
| C6 | C7 | C8 | S1 | 179.9° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C6 | C5 | C4 | C9 | 0.3° | 1.7° |
| C6 | C5 | C4 | C3 | 178.8° | 178.8° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H7 | 179.9° | 179.8° |
| H6 | C6 | C5 | C4 | 179.9° | 178.8° |
| H6 | C6 | C7 | C8 | 179.9° | 179.8° |
| H6 | C6 | C7 | H7 | 0.1° | 0.2° |
| C9 | C4 | C5 | C3 | 179.1° | 177.1° |
| C9 | C4 | C3 | N1 | 158.0° | 163.2° |
| C9 | C4 | C3 | H31 | 82.0° | 74.4° |
| C9 | C4 | C3 | H32 | 38.2° | 42.8° |
| C4 | C9 | C8 | S1 | 179.8° | 179.7° |
| C4 | C9 | C8 | C7 | 0.0° | 0.3° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C5 | C4 | C3 | N1 | 22.9° | 19.8° |
| C5 | C4 | C3 | H31 | 97.1° | 102.6° |
| C5 | C4 | C3 | H32 | 142.7° | 140.1° |
| C5 | C4 | C9 | C8 | 0.2° | 1.2° |
| C5 | C4 | C9 | H9 | 179.8° | 178.7° |
| C4 | C3 | N1 | C2 | 57.2° | 50.6° |
| C4 | C3 | N1 | H31 | 120.0° | 121.8° |
| C4 | C3 | N1 | H32 | 119.8° | 121.2° |
| C4 | C3 | H31 | H32 | 119.8° | 118.3° |
| C3 | C4 | C9 | C8 | 178.9° | 178.3° |
| C3 | C4 | C9 | H9 | 1.2° | 1.5° |
| C4 | C3 | N1 | HN1 | 177.2° | 171.0° |
| N1 | C2 | H21 | H22 | 120.1° | 119.5° |
| C2 | N1 | C3 | HN1 | 120.0° | 120.5° |
| C2 | N1 | C3 | H31 | 62.7° | 71.3° |
| C2 | N1 | C3 | H32 | 177.0° | 171.8° |
| H21 | C2 | N1 | C3 | 170.3° | 174.4° |
| H21 | C2 | N1 | HN1 | 50.3° | 54.3° |
| H22 | C2 | N1 | C3 | 50.4° | 57.0° |
| H22 | C2 | N1 | HN1 | 69.6° | 63.1° |
| N1 | C3 | H31 | H32 | 119.8° | 117.0° |
| H31 | C3 | N1 | HN1 | 57.3° | 49.2° |
| H32 | C3 | N1 | HN1 | 63.0° | 67.8° |
| N2 | S1 | O1 | O2 | 119.9° | 124.8° |
| N2 | S1 | O1 | C8 | 120.1° | 111.6° |
| N2 | S1 | O2 | C8 | 120.8° | 110.5° |
| N2 | S1 | C8 | C7 | 35.5° | 90.0° |
| N2 | S1 | C8 | C9 | 144.8° | 89.9° |
| HN2 | N2 | S1 | O1 | 9.8° | 154.6° |
| HN2 | N2 | S1 | O2 | 109.7° | 23.8° |
| HN2 | N2 | S1 | C8 | 129.8° | 90.0° |
| O1 | S1 | O2 | C8 | 120.1° | 124.0° |
| O1 | S1 | C8 | C7 | 154.8° | 154.0° |
| O1 | S1 | C8 | C9 | 25.4° | 26.1° |
| O2 | S1 | C8 | C7 | 85.3° | 24.0° |
| O2 | S1 | C8 | C9 | 94.4° | 156.1° |
| S1 | C8 | C7 | C9 | 179.8° | 179.9° |
| S1 | C8 | C9 | H9 | 0.2° | 0.5° |
| S1 | C8 | C7 | H7 | 0.0° | 0.2° |
| C7 | C8 | C9 | H9 | 180.0° | 179.6° |
| C9 | C8 | C7 | H7 | 179.8° | 179.7° |
