WIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C10 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | sing | 1.46Å | 1.47Å | |
| O4 | S1 | doub | 1.42Å | 1.44Å | |
| O3 | N1 | doub | 1.22Å | 1.22Å | |
| N1 | O2 | sing | 1.22Å | 1.23Å | |
| N1 | C3 | sing | 1.48Å | 1.47Å | |
| N2 | C4 | sing | 1.40Å | 1.42Å | |
| BR1 | C13 | sing | 1.97Å | 1.97Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| S1 | C13 | sing | 1.81Å | 1.79Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C13 | CL2 | sing | 1.80Å | 1.79Å | |
| C13 | CL1 | sing | 1.80Å | 1.80Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 111.2° | 109.5° |
| C8 | C7 | C6 | 110.9° | 109.4° |
| C8 | C7 | H4 | 109.2° | 109.5° |
| C8 | C7 | H5 | 109.1° | 109.5° |
| C7 | C8 | H6 | 109.1° | 109.5° |
| C7 | C8 | H7 | 109.0° | 109.4° |
| C8 | C9 | C10 | 111.3° | 109.4° |
| C9 | C8 | H6 | 109.0° | 109.5° |
| C9 | C8 | H7 | 109.1° | 109.4° |
| C8 | C9 | H12 | 109.0° | 109.5° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C7 | C6 | C5 | 111.2° | 109.5° |
| C7 | C6 | H2 | 109.1° | 109.5° |
| C7 | C6 | H3 | 109.1° | 109.4° |
| C6 | C7 | H4 | 109.1° | 109.4° |
| C6 | C7 | H5 | 109.1° | 109.4° |
| C9 | C10 | C5 | 110.7° | 109.5° |
| C9 | C10 | H8 | 109.1° | 109.5° |
| C9 | C10 | H9 | 109.2° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.4° |
| C10 | C9 | H13 | 109.0° | 109.5° |
| C6 | C5 | C10 | 111.3° | 109.4° |
| C6 | C5 | N2 | 110.8° | 109.5° |
| C6 | C5 | H1 | 107.7° | 109.4° |
| C5 | C6 | H2 | 109.0° | 109.5° |
| C5 | C6 | H3 | 109.0° | 109.5° |
| C10 | C5 | N2 | 110.9° | 109.5° |
| C10 | C5 | H1 | 107.6° | 109.5° |
| C5 | C10 | H8 | 109.2° | 109.5° |
| C5 | C10 | H9 | 109.2° | 109.5° |
| C5 | N2 | C4 | 123.0° | 120.0° |
| N2 | C5 | H1 | 108.3° | 109.5° |
| C5 | N2 | H11 | 105.9° | 120.0° |
| O4 | S1 | C1 | 107.6° | 104.3° |
| O4 | S1 | C13 | 108.4° | 110.5° |
| O4 | S1 | O1 | 118.6° | 121.0° |
| O3 | N1 | O2 | 122.5° | 120.0° |
| O3 | N1 | C3 | 118.5° | 120.0° |
| O2 | N1 | C3 | 119.0° | 120.0° |
| N1 | C3 | C4 | 125.0° | 120.0° |
| N1 | C3 | C2 | 116.2° | 120.0° |
| N2 | C4 | C3 | 121.0° | 120.1° |
| N2 | C4 | C11 | 119.5° | 120.1° |
| C4 | N2 | H11 | 106.0° | 120.0° |
| BR1 | C13 | S1 | 109.2° | 109.4° |
| BR1 | C13 | CL2 | 111.0° | 109.5° |
| BR1 | C13 | CL1 | 109.8° | 109.5° |
| C4 | C3 | C2 | 118.8° | 119.9° |
| C3 | C4 | C11 | 119.5° | 119.8° |
| C3 | C2 | C1 | 120.3° | 120.1° |
| C3 | C2 | H10 | 119.8° | 119.9° |
| C4 | C11 | C12 | 120.6° | 119.9° |
| C4 | C11 | H14 | 119.7° | 120.0° |
| C2 | C1 | C12 | 121.4° | 120.1° |
| C2 | C1 | S1 | 119.1° | 119.9° |
| C1 | C2 | H10 | 119.9° | 120.0° |
| C11 | C12 | C1 | 119.4° | 120.1° |
| C12 | C11 | H14 | 119.7° | 120.0° |
| C11 | C12 | H15 | 120.3° | 120.0° |
| C12 | C1 | S1 | 119.5° | 119.9° |
| C1 | C12 | H15 | 120.3° | 119.9° |
| C1 | S1 | C13 | 106.4° | 104.4° |
| C1 | S1 | O1 | 107.4° | 104.3° |
| C13 | S1 | O1 | 107.8° | 110.6° |
| S1 | C13 | CL2 | 109.7° | 109.5° |
| S1 | C13 | CL1 | 109.7° | 109.4° |
| CL2 | C13 | CL1 | 107.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H6 | 120.3° | 120.1° |
| C7 | C8 | C9 | H7 | 120.3° | 119.9° |
| C8 | C7 | C6 | H4 | 120.2° | 120.0° |
| C8 | C7 | C6 | H5 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 57.9° | 60.1° |
| C8 | C7 | C6 | C5 | 4.3° | 60.0° |
| C8 | C7 | C6 | H2 | 124.6° | 60.0° |
| C8 | C7 | C6 | H3 | 115.9° | 180.0° |
| C8 | C7 | H4 | H5 | 119.4° | 120.1° |
| C7 | C8 | H6 | H7 | 119.2° | 120.0° |
| C7 | C8 | C9 | H12 | 62.4° | 180.0° |
| C7 | C8 | C9 | H13 | 178.2° | 59.9° |
| C9 | C8 | C7 | C6 | 53.0° | 60.0° |
| C8 | C9 | C10 | H12 | 120.3° | 120.0° |
| C8 | C9 | C10 | H13 | 120.3° | 120.1° |
| C8 | C9 | C10 | C5 | 3.9° | 60.1° |
| C9 | C8 | C7 | H4 | 173.2° | 180.0° |
| C9 | C8 | C7 | H5 | 67.3° | 59.9° |
| C9 | C8 | H6 | H7 | 119.2° | 120.0° |
| C8 | C9 | C10 | H8 | 124.1° | 179.9° |
| C8 | C9 | C10 | H9 | 116.3° | 60.0° |
| C8 | C9 | H12 | H13 | 119.2° | 120.1° |
| C7 | C6 | C5 | H2 | 120.3° | 120.0° |
| C7 | C6 | C5 | H3 | 120.3° | 120.0° |
| C7 | C6 | C5 | C10 | 58.6° | 60.0° |
| C7 | C6 | C5 | N2 | 177.4° | 180.0° |
| C7 | C6 | C5 | H1 | 59.1° | 60.0° |
| C7 | C6 | H2 | H3 | 119.2° | 119.9° |
| C6 | C7 | H4 | H5 | 119.3° | 119.9° |
| C6 | C7 | C8 | H6 | 173.2° | 60.0° |
| C6 | C7 | C8 | H7 | 67.3° | 179.9° |
| C9 | C10 | C5 | C6 | 53.6° | 60.0° |
| C9 | C10 | C5 | H8 | 120.2° | 120.0° |
| C9 | C10 | C5 | H9 | 120.2° | 120.1° |
| C9 | C10 | C5 | N2 | 177.5° | 180.0° |
| C9 | C10 | C5 | H1 | 64.2° | 59.9° |
| C10 | C9 | C8 | H6 | 178.2° | 60.0° |
| C10 | C9 | C8 | H7 | 62.3° | 180.0° |
| C9 | C10 | H8 | H9 | 119.4° | 120.0° |
| C10 | C9 | H12 | H13 | 119.2° | 120.0° |
| C6 | C5 | C10 | N2 | 123.9° | 120.0° |
| C6 | C5 | C10 | H1 | 117.7° | 119.9° |
| C6 | C5 | N2 | H1 | 117.9° | 120.0° |
| C6 | C5 | N2 | C4 | 161.8° | 155.0° |
| C5 | C6 | H2 | H3 | 119.2° | 120.0° |
| C5 | C6 | C7 | H4 | 115.9° | 180.0° |
| C5 | C6 | C7 | H5 | 124.6° | 60.0° |
| C6 | C5 | C10 | H8 | 66.6° | 180.0° |
| C6 | C5 | C10 | H9 | 173.8° | 60.1° |
| C6 | C5 | N2 | H11 | 39.9° | 25.0° |
| C10 | C5 | N2 | H1 | 118.0° | 120.0° |
| C10 | C5 | N2 | C4 | 74.1° | 85.0° |
| C10 | C5 | C6 | H2 | 178.9° | 60.0° |
| C10 | C5 | C6 | H3 | 61.7° | 180.0° |
| C5 | C10 | H8 | H9 | 119.5° | 120.0° |
| C10 | C5 | N2 | H11 | 164.0° | 95.0° |
| C5 | C10 | C9 | H12 | 116.4° | 180.0° |
| C5 | C10 | C9 | H13 | 124.2° | 60.0° |
| C5 | N2 | C4 | H11 | 121.8° | 180.0° |
| C5 | N2 | C4 | C3 | 103.7° | 174.6° |
| C5 | N2 | C4 | C11 | 73.5° | 5.7° |
| N2 | C5 | C6 | H2 | 57.2° | 60.0° |
| N2 | C5 | C6 | H3 | 62.3° | 60.0° |
| N2 | C5 | C10 | H8 | 57.3° | 60.0° |
| N2 | C5 | C10 | H9 | 62.3° | 59.9° |
| O4 | S1 | C13 | BR1 | 13.1° | 68.4° |
| O4 | S1 | C1 | C2 | 85.3° | 153.9° |
| O4 | S1 | C1 | C12 | 94.1° | 26.0° |
| O4 | S1 | C1 | C13 | 116.0° | 116.1° |
| O4 | S1 | C1 | O1 | 128.8° | 127.9° |
| O4 | S1 | C13 | O1 | 129.6° | 136.8° |
| O4 | S1 | C13 | CL2 | 134.9° | 51.6° |
| O4 | S1 | C13 | CL1 | 107.3° | 171.6° |
| O3 | N1 | O2 | C3 | 177.9° | 179.8° |
| O3 | N1 | C3 | C4 | 3.8° | 37.2° |
| O3 | N1 | C3 | C2 | 176.5° | 142.8° |
| O2 | N1 | C3 | C4 | 174.1° | 142.6° |
| O2 | N1 | C3 | C2 | 5.5° | 37.4° |
| N1 | C3 | C4 | N2 | 2.0° | 0.3° |
| N1 | C3 | C4 | C2 | 179.7° | 180.0° |
| N1 | C3 | C4 | C11 | 179.3° | 180.0° |
| N1 | C3 | C2 | C1 | 179.6° | 180.0° |
| N1 | C3 | C2 | H10 | 0.4° | 0.0° |
| N2 | C4 | C3 | C11 | 177.2° | 179.7° |
| N2 | C4 | C3 | C2 | 178.3° | 179.7° |
| N2 | C4 | C11 | C12 | 178.6° | 179.7° |
| C4 | N2 | C5 | H1 | 43.9° | 35.0° |
| N2 | C4 | C11 | H14 | 1.4° | 0.3° |
| BR1 | C13 | S1 | C1 | 102.4° | 180.0° |
| BR1 | C13 | S1 | CL2 | 121.8° | 120.0° |
| BR1 | C13 | S1 | CL1 | 120.4° | 120.0° |
| BR1 | C13 | S1 | O1 | 142.7° | 68.4° |
| BR1 | C13 | CL2 | CL1 | 120.1° | 120.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C11 | C12 | 1.4° | 0.0° |
| C4 | C3 | C2 | H10 | 179.9° | 180.0° |
| C3 | C4 | N2 | H11 | 18.1° | 5.4° |
| C3 | C4 | C11 | H14 | 178.7° | 180.0° |
| C2 | C3 | C4 | C11 | 1.1° | 0.0° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | C12 | 1.1° | 0.0° |
| C3 | C2 | C1 | S1 | 179.5° | 180.0° |
| C4 | C11 | C12 | H14 | 180.0° | 180.0° |
| C4 | C11 | C12 | C1 | 0.4° | 0.0° |
| C11 | C4 | N2 | H11 | 164.6° | 174.3° |
| C4 | C11 | C12 | H15 | 179.6° | 180.0° |
| C2 | C1 | C12 | C11 | 0.8° | 0.0° |
| C2 | C1 | C12 | S1 | 179.4° | 180.0° |
| C2 | C1 | S1 | C13 | 30.7° | 90.0° |
| C2 | C1 | S1 | O1 | 145.9° | 26.1° |
| C2 | C1 | C12 | H15 | 179.1° | 180.0° |
| C11 | C12 | C1 | H15 | 180.0° | 180.0° |
| C11 | C12 | C1 | S1 | 179.7° | 180.0° |
| C12 | C1 | S1 | C13 | 149.9° | 90.0° |
| C12 | C1 | S1 | O1 | 34.6° | 153.9° |
| C12 | C1 | C2 | H10 | 178.9° | 180.0° |
| C1 | C12 | C11 | H14 | 179.6° | 180.0° |
| C1 | S1 | C13 | O1 | 114.9° | 111.6° |
| C1 | S1 | C13 | CL2 | 19.4° | 60.0° |
| C1 | S1 | C13 | CL1 | 137.2° | 60.0° |
| S1 | C1 | C2 | H10 | 0.5° | 0.0° |
| S1 | C1 | C12 | H15 | 0.3° | 0.0° |
| S1 | C13 | CL2 | CL1 | 119.2° | 120.0° |
| O1 | S1 | C13 | CL2 | 95.5° | 171.6° |
| O1 | S1 | C13 | CL1 | 22.3° | 51.6° |
| H1 | C5 | C6 | H2 | 61.1° | 180.0° |
| H1 | C5 | C6 | H3 | 179.4° | 60.0° |
| H1 | C5 | C10 | H8 | 175.7° | 60.1° |
| H1 | C5 | C10 | H9 | 56.0° | 180.0° |
| H1 | C5 | N2 | H11 | 78.0° | 145.0° |
| H2 | C6 | C7 | H4 | 4.3° | 60.0° |
| H2 | C6 | C7 | H5 | 115.2° | 179.9° |
| H3 | C6 | C7 | H4 | 123.8° | 59.9° |
| H3 | C6 | C7 | H5 | 4.3° | 60.0° |
| H4 | C7 | C8 | H6 | 66.6° | 60.0° |
| H4 | C7 | C8 | H7 | 52.9° | 60.1° |
| H5 | C7 | C8 | H6 | 53.0° | 180.0° |
| H5 | C7 | C8 | H7 | 172.5° | 60.0° |
| H6 | C8 | C9 | H12 | 57.9° | 60.0° |
| H6 | C8 | C9 | H13 | 61.5° | 180.0° |
| H7 | C8 | C9 | H12 | 177.4° | 60.1° |
| H7 | C8 | C9 | H13 | 57.9° | 60.0° |
| H8 | C10 | C9 | H12 | 3.8° | 60.0° |
| H8 | C10 | C9 | H13 | 115.7° | 60.0° |
| H9 | C10 | C9 | H12 | 123.4° | 60.0° |
| H9 | C10 | C9 | H13 | 4.0° | 179.9° |
| H14 | C11 | C12 | H15 | 0.4° | 0.0° |
