VPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| S | C4 | sing | 1.71Å | 1.78Å | Aromatic |
| O | C3 | doub | 1.21Å | 1.21Å | |
| N1 | C4 | doub | 1.30Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C4 | N | sing | 1.39Å | 1.37Å | |
| C1 | C7 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | N | sing | 1.35Å | 1.41Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| O1 | C8 | doub | 1.21Å | 1.25Å | |
| C7 | C8 | sing | 1.51Å | 1.57Å | |
| C8 | O2 | sing | 1.34Å | 1.27Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | S | 113.4° | 108.1° |
| C6 | C5 | N1 | 115.5° | 114.6° |
| C6 | C5 | H4 | 122.3° | 122.7° |
| C5 | C6 | H5 | 123.3° | 126.0° |
| C6 | S | C4 | 87.2° | 90.3° |
| S | C6 | H5 | 123.3° | 126.0° |
| C5 | N1 | C4 | 108.5° | 116.9° |
| N1 | C5 | H4 | 122.3° | 122.7° |
| S | C4 | N1 | 115.5° | 110.1° |
| S | C4 | N | 118.3° | 124.9° |
| O | C3 | N | 119.9° | 120.0° |
| O | C3 | C2 | 121.7° | 120.0° |
| N1 | C4 | N | 126.1° | 125.0° |
| C | C1 | C7 | 109.8° | 109.5° |
| C | C1 | C2 | 108.0° | 109.5° |
| C | C1 | H3 | 109.3° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C4 | N | C3 | 119.6° | 120.0° |
| C4 | N | H12 | 120.2° | 120.0° |
| C7 | C1 | C2 | 111.3° | 109.5° |
| C1 | C7 | C8 | 109.5° | 109.5° |
| C1 | C7 | H1 | 109.5° | 109.5° |
| C1 | C7 | H2 | 109.5° | 109.4° |
| C7 | C1 | H3 | 109.2° | 109.5° |
| C1 | C2 | C3 | 115.9° | 109.5° |
| C2 | C1 | H3 | 109.2° | 109.5° |
| C1 | C2 | H6 | 107.8° | 109.5° |
| C1 | C2 | H7 | 107.9° | 109.5° |
| N | C3 | C2 | 118.3° | 120.0° |
| C3 | N | H12 | 120.2° | 120.0° |
| C3 | C2 | H6 | 107.9° | 109.5° |
| C3 | C2 | H7 | 107.8° | 109.5° |
| O1 | C8 | C7 | 117.1° | 120.0° |
| O1 | C8 | O2 | 126.3° | 120.1° |
| C7 | C8 | O2 | 116.6° | 120.0° |
| C8 | C7 | H1 | 109.5° | 109.5° |
| C8 | C7 | H2 | 109.5° | 109.5° |
| C8 | O2 | H8 | 109.5° | 117.0° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | S | H5 | 180.0° | 180.0° |
| C6 | C5 | N1 | H4 | 180.0° | 179.9° |
| C5 | C6 | S | C4 | 0.0° | 0.0° |
| C6 | C5 | N1 | C4 | 0.0° | 0.0° |
| S | C6 | C5 | N1 | 0.1° | 0.0° |
| C6 | S | C4 | N1 | 0.0° | 0.0° |
| C6 | S | C4 | N | 177.8° | 180.0° |
| S | C6 | C5 | H4 | 180.0° | 180.0° |
| C5 | N1 | C4 | S | 0.0° | 0.0° |
| C5 | N1 | C4 | N | 177.6° | 180.0° |
| N1 | C5 | C6 | H5 | 179.9° | 180.0° |
| S | C4 | N1 | N | 177.6° | 179.9° |
| S | C4 | N | C3 | 49.8° | 0.1° |
| C4 | S | C6 | H5 | 180.0° | 180.0° |
| S | C4 | N | H12 | 130.2° | 180.0° |
| O | C3 | N | C4 | 21.1° | 0.0° |
| O | C3 | C2 | C1 | 38.3° | 0.0° |
| O | C3 | N | C2 | 179.8° | 180.0° |
| O | C3 | C2 | H6 | 82.7° | 120.0° |
| O | C3 | C2 | H7 | 159.2° | 120.0° |
| O | C3 | N | H12 | 158.9° | 180.0° |
| N1 | C4 | N | C3 | 127.7° | 180.0° |
| C4 | N1 | C5 | H4 | 180.0° | 180.0° |
| N1 | C4 | N | H12 | 52.3° | 0.0° |
| C | C1 | C7 | C2 | 119.5° | 120.0° |
| C | C1 | C7 | H3 | 119.8° | 120.0° |
| C | C1 | C2 | H3 | 118.7° | 120.0° |
| C | C1 | C2 | C3 | 71.0° | 65.0° |
| C | C1 | C7 | C8 | 176.9° | 65.0° |
| C | C1 | C7 | H1 | 63.1° | 55.1° |
| C | C1 | C7 | H2 | 56.9° | 175.0° |
| C | C1 | C2 | H6 | 49.9° | 55.0° |
| C | C1 | C2 | H7 | 168.0° | 175.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C4 | N | C3 | H12 | 180.0° | 180.0° |
| C4 | N | C3 | C2 | 159.1° | 180.0° |
| C7 | C1 | C2 | H3 | 120.7° | 120.0° |
| C7 | C1 | C2 | C3 | 168.4° | 175.0° |
| C1 | C7 | C8 | O1 | 36.5° | 0.0° |
| C1 | C7 | C8 | H1 | 120.0° | 120.0° |
| C1 | C7 | C8 | H2 | 120.0° | 120.0° |
| C1 | C7 | C8 | O2 | 143.6° | 180.0° |
| C1 | C7 | H1 | H2 | 120.0° | 119.9° |
| C7 | C1 | C2 | H6 | 70.7° | 65.0° |
| C7 | C1 | C2 | H7 | 47.4° | 55.0° |
| C7 | C1 | C | H9 | 180.0° | 180.0° |
| C7 | C1 | C | H10 | 60.0° | 60.0° |
| C7 | C1 | C | H11 | 60.0° | 60.0° |
| C1 | C2 | C3 | N | 142.0° | 180.0° |
| C1 | C2 | C3 | H6 | 120.9° | 120.0° |
| C1 | C2 | C3 | H7 | 120.9° | 120.0° |
| C2 | C1 | C7 | C8 | 63.6° | 175.0° |
| C2 | C1 | C7 | H1 | 56.4° | 64.9° |
| C2 | C1 | C7 | H2 | 176.4° | 55.0° |
| C1 | C2 | H6 | H7 | 117.1° | 120.0° |
| C2 | C1 | C | H9 | 58.5° | 60.0° |
| C2 | C1 | C | H10 | 178.5° | 180.0° |
| C2 | C1 | C | H11 | 61.5° | 60.0° |
| N | C3 | C2 | H6 | 97.1° | 60.0° |
| N | C3 | C2 | H7 | 21.0° | 60.0° |
| C3 | C2 | C1 | H3 | 47.7° | 55.0° |
| C3 | C2 | H6 | H7 | 117.1° | 120.0° |
| C2 | C3 | N | H12 | 20.9° | 0.0° |
| O1 | C8 | C7 | O2 | 180.0° | 180.0° |
| O1 | C8 | C7 | H1 | 156.5° | 120.0° |
| O1 | C8 | C7 | H2 | 83.5° | 120.0° |
| O1 | C8 | O2 | H8 | 0.0° | 0.0° |
| C8 | C7 | H1 | H2 | 120.0° | 120.0° |
| C8 | C7 | C1 | H3 | 57.1° | 55.0° |
| C7 | C8 | O2 | H8 | 180.0° | 180.0° |
| O2 | C8 | C7 | H1 | 23.5° | 60.0° |
| O2 | C8 | C7 | H2 | 96.4° | 60.0° |
| H1 | C7 | C1 | H3 | 177.1° | 175.0° |
| H2 | C7 | C1 | H3 | 62.9° | 65.0° |
| H3 | C1 | C2 | H6 | 168.6° | 175.0° |
| H3 | C1 | C2 | H7 | 73.2° | 65.0° |
| H3 | C1 | C | H9 | 60.2° | 60.0° |
| H3 | C1 | C | H10 | 59.8° | 60.0° |
| H3 | C1 | C | H11 | 179.8° | 180.0° |
| H4 | C5 | C6 | H5 | 0.0° | 0.1° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
