VBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| CL | C7 | sing | 1.74Å | 1.72Å | |
| C5 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.48Å | |
| O1 | S | doub | 1.42Å | 1.37Å | |
| N1 | S | sing | 1.66Å | 1.63Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C9 | S | sing | 1.81Å | 1.65Å | |
| S | O2 | doub | 1.42Å | 1.35Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | O | doub | 1.21Å | 1.17Å | |
| C1 | N | sing | 1.35Å | 1.34Å | |
| N | C | sing | 1.46Å | 1.45Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 118.4° | 120.1° |
| C6 | C5 | C4 | 121.2° | 120.1° |
| C6 | C5 | H5 | 119.4° | 119.9° |
| C5 | C6 | H6 | 120.8° | 119.9° |
| C6 | C7 | CL | 114.2° | 119.9° |
| C6 | C7 | C8 | 123.5° | 120.1° |
| C7 | C6 | H6 | 120.8° | 120.0° |
| CL | C7 | C8 | 122.3° | 120.0° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | H5 | 119.4° | 119.9° |
| C5 | C4 | H7 | 119.5° | 120.0° |
| C7 | C8 | C3 | 117.2° | 119.9° |
| C7 | C8 | H1 | 121.4° | 120.0° |
| C4 | C3 | C8 | 118.8° | 119.9° |
| C4 | C3 | N1 | 116.8° | 120.1° |
| C3 | C4 | H7 | 119.6° | 120.0° |
| C8 | C3 | N1 | 124.4° | 120.0° |
| C3 | C8 | H1 | 121.4° | 120.1° |
| C3 | N1 | S | 127.1° | 120.0° |
| C3 | N1 | C2 | 115.9° | 120.0° |
| O1 | S | N1 | 108.7° | 104.3° |
| O1 | S | C9 | 110.8° | 110.5° |
| O1 | S | O2 | 118.2° | 121.0° |
| S | N1 | C2 | 116.9° | 120.0° |
| N1 | S | C9 | 103.2° | 104.5° |
| N1 | S | O2 | 105.9° | 104.3° |
| N1 | C2 | C1 | 112.1° | 109.5° |
| N1 | C2 | H8 | 108.8° | 109.5° |
| N1 | C2 | H9 | 108.8° | 109.5° |
| C9 | S | O2 | 108.9° | 110.5° |
| S | C9 | H2 | 109.5° | 109.4° |
| S | C9 | H3 | 109.5° | 109.5° |
| S | C9 | H4 | 109.5° | 109.4° |
| C2 | C1 | O | 119.8° | 120.0° |
| C2 | C1 | N | 119.4° | 120.0° |
| C1 | C2 | H8 | 108.8° | 109.5° |
| C1 | C2 | H9 | 108.8° | 109.4° |
| O | C1 | N | 120.8° | 119.9° |
| C1 | N | C | 122.8° | 120.0° |
| C1 | N | H10 | 118.6° | 120.0° |
| C | N | H10 | 118.6° | 120.0° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| H2 | C9 | H3 | 109.5° | 109.5° |
| H2 | C9 | H4 | 109.4° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | CL | 179.3° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H7 | 179.7° | 180.0° |
| C6 | C7 | CL | C8 | 179.5° | 179.7° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | C8 | C3 | 0.5° | 0.1° |
| C6 | C7 | C8 | H1 | 179.5° | 180.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| CL | C7 | C8 | C3 | 179.0° | 179.7° |
| CL | C7 | C8 | H1 | 1.0° | 0.2° |
| CL | C7 | C6 | H6 | 0.8° | 0.2° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.0° | 0.1° |
| C5 | C4 | C3 | N1 | 178.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C3 | C4 | 0.4° | 0.1° |
| C7 | C8 | C3 | H1 | 180.0° | 179.9° |
| C7 | C8 | C3 | N1 | 178.4° | 180.0° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C4 | C3 | C8 | N1 | 178.8° | 179.9° |
| C4 | C3 | N1 | S | 110.0° | 61.0° |
| C4 | C3 | N1 | C2 | 68.5° | 119.3° |
| C4 | C3 | C8 | H1 | 179.6° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C8 | C3 | N1 | S | 71.2° | 119.0° |
| C8 | C3 | N1 | C2 | 110.3° | 60.6° |
| C8 | C3 | C4 | H7 | 180.0° | 180.0° |
| C3 | N1 | S | O1 | 68.2° | 20.8° |
| C3 | N1 | S | C2 | 178.5° | 179.7° |
| C3 | N1 | S | C9 | 49.5° | 95.3° |
| C3 | N1 | S | O2 | 163.9° | 148.6° |
| C3 | N1 | C2 | C1 | 59.2° | 85.3° |
| N1 | C3 | C8 | H1 | 1.6° | 0.1° |
| N1 | C3 | C4 | H7 | 1.1° | 0.1° |
| C3 | N1 | C2 | H8 | 61.2° | 34.7° |
| C3 | N1 | C2 | H9 | 179.5° | 154.7° |
| O1 | S | N1 | C9 | 117.7° | 116.1° |
| O1 | S | N1 | O2 | 127.9° | 127.8° |
| O1 | S | N1 | C2 | 110.3° | 159.5° |
| O1 | S | C9 | O2 | 131.6° | 136.7° |
| O1 | S | C9 | H2 | 180.0° | 60.0° |
| O1 | S | C9 | H3 | 60.0° | 60.0° |
| O1 | S | C9 | H4 | 60.0° | 180.0° |
| N1 | S | C9 | O2 | 112.2° | 111.6° |
| S | N1 | C2 | C1 | 122.2° | 95.0° |
| N1 | S | C9 | H2 | 63.8° | 51.6° |
| N1 | S | C9 | H3 | 176.2° | 171.6° |
| N1 | S | C9 | H4 | 56.2° | 68.3° |
| S | N1 | C2 | H8 | 117.4° | 145.0° |
| S | N1 | C2 | H9 | 1.8° | 25.0° |
| C2 | N1 | S | C9 | 132.0° | 84.4° |
| C2 | N1 | S | O2 | 17.6° | 31.7° |
| N1 | C2 | C1 | H8 | 120.4° | 120.0° |
| N1 | C2 | C1 | H9 | 120.4° | 120.0° |
| N1 | C2 | C1 | O | 136.2° | 0.1° |
| N1 | C2 | C1 | N | 46.2° | 180.0° |
| N1 | C2 | H8 | H9 | 118.8° | 120.0° |
| S | C9 | H2 | H3 | 120.0° | 120.0° |
| S | C9 | H2 | H4 | 120.0° | 119.9° |
| S | C9 | H3 | H4 | 120.0° | 120.0° |
| O2 | S | C9 | H2 | 48.4° | 163.3° |
| O2 | S | C9 | H3 | 71.6° | 76.7° |
| O2 | S | C9 | H4 | 168.4° | 43.3° |
| C2 | C1 | O | N | 177.6° | 179.9° |
| C2 | C1 | N | C | 1.6° | 180.0° |
| C1 | C2 | H8 | H9 | 118.8° | 119.9° |
| C2 | C1 | N | H10 | 178.4° | 0.0° |
| O | C1 | N | C | 176.0° | 0.0° |
| O | C1 | C2 | H8 | 15.7° | 120.0° |
| O | C1 | C2 | H9 | 103.4° | 120.1° |
| O | C1 | N | H10 | 4.0° | 180.0° |
| C1 | N | C | H10 | 180.0° | 180.0° |
| N | C1 | C2 | H8 | 166.6° | 60.0° |
| N | C1 | C2 | H9 | 74.2° | 60.0° |
| C1 | N | C | H11 | 180.0° | 60.0° |
| C1 | N | C | H12 | 60.0° | 180.0° |
| C1 | N | C | H13 | 60.0° | 60.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 120.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| H2 | C9 | H3 | H4 | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| H5 | C5 | C4 | H7 | 0.3° | 0.0° |
| H10 | N | C | H11 | 0.0° | 120.0° |
| H10 | N | C | H12 | 120.0° | 0.0° |
| H10 | N | C | H13 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 119.9° | 120.0° |
