OBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C6 | sing | 1.74Å | 1.70Å | |
| CL1 | C5 | sing | 1.74Å | 1.69Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.40Å | |
| O2 | C4 | sing | 1.43Å | 1.41Å | |
| C4 | C3 | sing | 1.51Å | 1.57Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.40Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| S1 | C1 | sing | 1.81Å | 1.88Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| S1 | H7 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C6 | C5 | 118.4° | 120.0° |
| CL2 | C6 | C10 | 120.3° | 119.9° |
| CL1 | C5 | C6 | 120.6° | 120.0° |
| CL1 | C5 | C9 | 119.4° | 119.9° |
| C5 | C6 | C10 | 121.3° | 120.0° |
| C6 | C5 | C9 | 120.0° | 120.1° |
| C6 | C10 | C7 | 119.1° | 119.9° |
| C6 | C10 | H14 | 120.4° | 120.1° |
| C5 | C9 | C8 | 119.8° | 120.0° |
| C5 | C9 | H16 | 120.1° | 120.0° |
| C10 | C7 | C8 | 120.1° | 119.9° |
| C10 | C7 | O2 | 122.2° | 120.0° |
| C7 | C10 | H14 | 120.4° | 120.0° |
| C9 | C8 | C7 | 119.8° | 120.0° |
| C9 | C8 | H15 | 120.1° | 120.0° |
| C8 | C9 | H16 | 120.1° | 120.0° |
| C8 | C7 | O2 | 117.8° | 120.1° |
| C7 | C8 | H15 | 120.1° | 120.0° |
| C7 | O2 | C4 | 117.3° | 117.0° |
| O2 | C4 | C3 | 111.7° | 109.5° |
| O2 | C4 | H5 | 108.9° | 109.5° |
| O2 | C4 | H6 | 108.9° | 109.5° |
| C4 | C3 | O1 | 118.6° | 120.0° |
| C4 | C3 | N1 | 120.6° | 120.0° |
| C3 | C4 | H5 | 108.9° | 109.4° |
| C3 | C4 | H6 | 108.9° | 109.5° |
| O1 | C3 | N1 | 120.9° | 120.0° |
| C3 | N1 | C2 | 124.8° | 120.0° |
| C3 | N1 | H17 | 117.6° | 120.0° |
| N1 | C2 | C1 | 117.1° | 109.5° |
| N1 | C2 | H3 | 107.5° | 109.5° |
| N1 | C2 | H4 | 107.6° | 109.4° |
| C2 | N1 | H17 | 117.6° | 120.0° |
| C2 | C1 | S1 | 110.2° | 109.5° |
| C2 | C1 | H1 | 109.3° | 109.4° |
| C2 | C1 | H2 | 109.3° | 109.5° |
| C1 | C2 | H3 | 107.5° | 109.5° |
| C1 | C2 | H4 | 107.5° | 109.4° |
| S1 | C1 | H1 | 109.3° | 109.5° |
| S1 | C1 | H2 | 109.3° | 109.5° |
| C1 | S1 | H7 | 102.0° | 103.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C6 | C5 | CL1 | 0.1° | 0.3° |
| CL2 | C6 | C5 | C10 | 179.9° | 180.0° |
| CL2 | C6 | C5 | C9 | 180.0° | 180.0° |
| CL2 | C6 | C10 | C7 | 179.9° | 179.9° |
| CL2 | C6 | C10 | H14 | 0.1° | 0.0° |
| CL1 | C5 | C6 | C9 | 179.9° | 179.7° |
| CL1 | C5 | C6 | C10 | 179.9° | 179.7° |
| CL1 | C5 | C9 | C8 | 180.0° | 179.7° |
| CL1 | C5 | C9 | H16 | 0.0° | 0.2° |
| C5 | C6 | C10 | C7 | 0.0° | 0.1° |
| C6 | C5 | C9 | C8 | 0.1° | 0.0° |
| C5 | C6 | C10 | H14 | 180.0° | 180.0° |
| C6 | C5 | C9 | H16 | 179.9° | 180.0° |
| C10 | C6 | C5 | C9 | 0.2° | 0.0° |
| C6 | C10 | C7 | H14 | 180.0° | 179.9° |
| C6 | C10 | C7 | C8 | 0.2° | 0.1° |
| C6 | C10 | C7 | O2 | 179.3° | 180.0° |
| C5 | C9 | C8 | H16 | 180.0° | 180.0° |
| C5 | C9 | C8 | C7 | 0.1° | 0.0° |
| C5 | C9 | C8 | H15 | 179.9° | 180.0° |
| C10 | C7 | C8 | C9 | 0.3° | 0.0° |
| C10 | C7 | C8 | O2 | 179.1° | 180.0° |
| C10 | C7 | O2 | C4 | 157.6° | 179.9° |
| C10 | C7 | C8 | H15 | 179.7° | 179.9° |
| C9 | C8 | C7 | H15 | 180.0° | 180.0° |
| C9 | C8 | C7 | O2 | 179.4° | 180.0° |
| C8 | C7 | O2 | C4 | 23.3° | 0.0° |
| C8 | C7 | C10 | H14 | 179.8° | 180.0° |
| C7 | C8 | C9 | H16 | 179.9° | 180.0° |
| C7 | O2 | C4 | C3 | 87.3° | 180.0° |
| C7 | O2 | C4 | H5 | 33.1° | 60.0° |
| C7 | O2 | C4 | H6 | 152.4° | 60.0° |
| O2 | C7 | C10 | H14 | 0.7° | 0.0° |
| O2 | C7 | C8 | H15 | 0.6° | 0.0° |
| O2 | C4 | C3 | H5 | 120.3° | 120.0° |
| O2 | C4 | C3 | H6 | 120.3° | 120.0° |
| O2 | C4 | C3 | O1 | 102.3° | 0.0° |
| O2 | C4 | C3 | N1 | 78.0° | 180.0° |
| O2 | C4 | H5 | H6 | 119.0° | 120.0° |
| C4 | C3 | O1 | N1 | 179.7° | 180.0° |
| C4 | C3 | N1 | C2 | 179.5° | 180.0° |
| C3 | C4 | H5 | H6 | 119.0° | 120.0° |
| C4 | C3 | N1 | H17 | 0.5° | 0.0° |
| O1 | C3 | N1 | C2 | 0.8° | 0.0° |
| O1 | C3 | C4 | H5 | 18.0° | 120.0° |
| O1 | C3 | C4 | H6 | 137.4° | 120.0° |
| O1 | C3 | N1 | H17 | 179.2° | 180.0° |
| C3 | N1 | C2 | H17 | 180.0° | 179.9° |
| C3 | N1 | C2 | C1 | 46.5° | 180.0° |
| C3 | N1 | C2 | H3 | 167.6° | 59.9° |
| C3 | N1 | C2 | H4 | 74.6° | 60.1° |
| N1 | C3 | C4 | H5 | 161.7° | 60.0° |
| N1 | C3 | C4 | H6 | 42.3° | 60.0° |
| N1 | C2 | C1 | H3 | 121.1° | 120.1° |
| N1 | C2 | C1 | H4 | 121.1° | 119.9° |
| N1 | C2 | C1 | S1 | 104.0° | 180.0° |
| N1 | C2 | C1 | H1 | 16.1° | 60.0° |
| N1 | C2 | C1 | H2 | 135.9° | 59.9° |
| N1 | C2 | H3 | H4 | 116.6° | 119.9° |
| C2 | C1 | S1 | H1 | 120.1° | 120.0° |
| C2 | C1 | S1 | H2 | 120.1° | 120.0° |
| C2 | C1 | H1 | H2 | 119.7° | 120.0° |
| C1 | C2 | H3 | H4 | 116.5° | 120.0° |
| C1 | C2 | N1 | H17 | 133.5° | 0.1° |
| C2 | C1 | S1 | H7 | 180.0° | 180.0° |
| S1 | C1 | H1 | H2 | 119.7° | 120.1° |
| S1 | C1 | C2 | H3 | 134.9° | 59.9° |
| S1 | C1 | C2 | H4 | 17.1° | 60.1° |
| H1 | C1 | C2 | H3 | 105.0° | 60.0° |
| H1 | C1 | C2 | H4 | 137.2° | 180.0° |
| H1 | C1 | S1 | H7 | 59.9° | 60.0° |
| H2 | C1 | C2 | H3 | 14.8° | 180.0° |
| H2 | C1 | C2 | H4 | 103.0° | 60.0° |
| H2 | C1 | S1 | H7 | 59.9° | 60.0° |
| H3 | C2 | N1 | H17 | 12.4° | 120.0° |
| H4 | C2 | N1 | H17 | 105.4° | 120.0° |
| H15 | C8 | C9 | H16 | 0.2° | 0.0° |
